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 3l77_1_A DATA FIRST_RESID 0 DATA SEQUENCE EMKVAVITGA SRGIGEAIAR ALARDGYALA LGARSVDRLE KIAHELMQEQ DATA SEQUENCE GVEVFYHHLD VSKAESVEEF SKKVLERFGD VDVVVANAGL GYFKRLEELS DATA SEQUENCE EEEFHEMIEV NLLGVWRTLK AFLDSLKRTG GLALVTTSDV SARLIPYGGG DATA SEQUENCE YVSTKWAARA LVRTFQIENP DVRFFELRPG AVDTYFGGSK PGKPKEKGYL DATA SEQUENCE KPDEIAEAVR CLLKLPKDVR VEELMLRSVY QRPEY 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.521 176.600 -0.131 0.000 1.382 0 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 0 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 1 M N 3.034 122.566 119.600 -0.112 0.000 2.227 1 M HA 0.224 4.706 4.480 0.005 0.000 0.349 1 M C -0.943 175.252 176.300 -0.174 0.000 1.443 1 M CA 0.215 55.431 55.300 -0.140 0.000 1.110 1 M CB 0.510 33.059 32.600 -0.086 0.000 1.773 1 M HN -0.165 nan 8.290 nan 0.000 0.463 2 K N 4.306 124.540 120.400 -0.277 0.000 2.267 2 K HA 0.650 4.973 4.320 0.005 0.000 0.246 2 K C -1.385 175.112 176.600 -0.171 0.000 0.954 2 K CA -0.767 55.369 56.287 -0.251 0.000 0.824 2 K CB 2.338 34.598 32.500 -0.399 0.000 1.167 2 K HN 0.584 nan 8.250 nan 0.000 0.431 3 V N 1.182 121.035 119.914 -0.101 0.000 2.448 3 V HA 0.551 4.674 4.120 0.005 0.000 0.295 3 V C -0.478 175.575 176.094 -0.068 0.000 1.025 3 V CA -0.988 61.190 62.300 -0.203 0.000 0.859 3 V CB 1.496 33.090 31.823 -0.381 0.000 0.988 3 V HN 0.855 nan 8.190 nan 0.000 0.431 4 A N 4.751 127.527 122.820 -0.073 0.000 2.318 4 A HA 0.848 5.170 4.320 0.005 0.000 0.317 4 A C -0.738 176.760 177.584 -0.142 0.000 1.159 4 A CA -0.539 51.413 52.037 -0.142 0.000 0.799 4 A CB 1.474 20.309 19.000 -0.275 0.000 1.194 4 A HN 0.644 nan 8.150 nan 0.000 0.479 5 V N 3.506 123.307 119.914 -0.188 0.000 2.439 5 V HA 0.463 4.586 4.120 0.005 0.000 0.282 5 V C -0.227 175.820 176.094 -0.079 0.000 1.039 5 V CA -0.105 62.118 62.300 -0.128 0.000 0.913 5 V CB 1.080 32.659 31.823 -0.407 0.000 0.983 5 V HN 0.708 nan 8.190 nan 0.000 0.460 6 I N 4.029 124.621 120.570 0.037 0.000 2.478 6 I HA 0.400 4.572 4.170 0.005 0.000 0.287 6 I C 0.280 176.414 176.117 0.029 0.000 1.042 6 I CA -0.355 60.947 61.300 0.003 0.000 1.067 6 I CB 2.366 40.357 38.000 -0.015 0.000 1.233 6 I HN 0.727 nan 8.210 nan 0.000 0.431 7 T N 1.379 115.923 114.554 -0.017 0.000 2.922 7 T HA 0.567 4.920 4.350 0.005 0.000 0.285 7 T C 0.916 175.589 174.700 -0.046 0.000 1.005 7 T CA 0.069 62.129 62.100 -0.066 0.000 1.061 7 T CB 1.620 70.446 68.868 -0.071 0.000 1.007 7 T HN 1.100 nan 8.240 nan 0.000 0.502 8 G N 0.724 109.487 108.800 -0.062 0.000 2.314 8 G HA2 -0.025 3.937 3.960 0.005 0.000 0.292 8 G HA3 -0.025 3.937 3.960 0.005 0.000 0.292 8 G C 0.714 175.600 174.900 -0.023 0.000 1.059 8 G CA 0.044 45.123 45.100 -0.035 0.000 0.982 8 G HN 1.516 nan 8.290 nan 0.000 0.505 9 A N -0.237 122.567 122.820 -0.027 0.000 2.218 9 A HA 0.461 4.784 4.320 0.005 0.000 0.209 9 A C 2.380 179.954 177.584 -0.016 0.000 1.168 9 A CA 1.627 53.659 52.037 -0.008 0.000 0.804 9 A CB -0.227 18.786 19.000 0.022 0.000 0.834 9 A HN 1.612 nan 8.150 nan 0.000 0.482 10 S N 0.178 115.856 115.700 -0.037 0.000 2.489 10 S HA 0.075 4.547 4.470 0.005 0.000 0.228 10 S C 0.882 175.451 174.600 -0.051 0.000 0.995 10 S CA 0.398 58.563 58.200 -0.058 0.000 0.934 10 S CB -0.232 62.916 63.200 -0.087 0.000 0.771 10 S HN 0.818 nan 8.310 nan 0.000 0.522 11 R N -1.675 118.814 120.500 -0.018 0.000 2.764 11 R HA 0.568 4.911 4.340 0.005 0.000 0.276 11 R C 0.586 176.939 176.300 0.088 0.000 1.021 11 R CA -0.603 55.522 56.100 0.042 0.000 0.870 11 R CB -0.355 29.939 30.300 -0.010 0.000 1.293 11 R HN 0.476 nan 8.270 nan 0.000 0.469 12 G N 0.772 109.665 108.800 0.156 0.000 2.566 12 G HA2 -0.338 3.625 3.960 0.005 0.000 0.280 12 G HA3 -0.338 3.625 3.960 0.005 0.000 0.280 12 G C 0.776 175.710 174.900 0.056 0.000 1.225 12 G CA 0.429 45.603 45.100 0.123 0.000 0.966 12 G HN 0.629 nan 8.290 nan 0.000 0.560 13 I N 1.697 122.290 120.570 0.038 0.000 2.226 13 I HA -0.061 4.112 4.170 0.005 0.000 0.245 13 I C 3.095 179.206 176.117 -0.010 0.000 1.100 13 I CA 1.862 63.165 61.300 0.004 0.000 1.374 13 I CB -0.826 37.166 38.000 -0.012 0.000 1.057 13 I HN 0.652 nan 8.210 nan 0.000 0.413 14 G N 0.445 109.243 108.800 -0.002 0.000 2.421 14 G HA2 -0.304 3.659 3.960 0.005 0.000 0.216 14 G HA3 -0.304 3.659 3.960 0.005 0.000 0.216 14 G C 1.537 176.429 174.900 -0.013 0.000 1.171 14 G CA 0.943 46.033 45.100 -0.016 0.000 0.775 14 G HN 0.482 nan 8.290 nan 0.000 0.543 15 E N 0.551 120.753 120.200 0.003 0.000 2.085 15 E HA -0.088 4.264 4.350 0.005 0.000 0.194 15 E C 2.722 179.322 176.600 0.000 0.000 0.994 15 E CA 1.162 57.566 56.400 0.006 0.000 0.801 15 E CB -0.287 29.425 29.700 0.019 0.000 0.743 15 E HN 0.339 nan 8.360 nan 0.000 0.453 16 A N 0.995 123.815 122.820 -0.001 0.000 1.898 16 A HA -0.130 4.193 4.320 0.005 0.000 0.216 16 A C 2.179 179.749 177.584 -0.024 0.000 1.181 16 A CA 1.244 53.277 52.037 -0.006 0.000 0.620 16 A CB -0.569 18.428 19.000 -0.004 0.000 0.819 16 A HN 0.352 nan 8.150 nan 0.000 0.442 17 I N -0.202 120.343 120.570 -0.042 0.000 2.226 17 I HA -0.297 3.876 4.170 0.005 0.000 0.245 17 I C 2.982 179.053 176.117 -0.076 0.000 1.100 17 I CA 1.008 62.264 61.300 -0.074 0.000 1.374 17 I CB -0.365 37.573 38.000 -0.104 0.000 1.057 17 I HN 0.370 nan 8.210 nan 0.000 0.413 18 A N 1.050 123.841 122.820 -0.050 0.000 1.883 18 A HA -0.234 4.089 4.320 0.005 0.000 0.217 18 A C 2.397 179.973 177.584 -0.013 0.000 1.186 18 A CA 1.695 53.713 52.037 -0.031 0.000 0.624 18 A CB -0.610 18.391 19.000 0.002 0.000 0.822 18 A HN 0.336 nan 8.150 nan 0.000 0.444 19 R N -0.640 119.857 120.500 -0.005 0.000 2.081 19 R HA -0.047 4.296 4.340 0.005 0.000 0.235 19 R C 2.478 178.782 176.300 0.005 0.000 1.131 19 R CA 1.177 57.282 56.100 0.007 0.000 0.960 19 R CB -0.457 29.848 30.300 0.007 0.000 0.856 19 R HN 0.520 nan 8.270 nan 0.000 0.436 20 A N 1.256 124.070 122.820 -0.011 0.000 1.898 20 A HA -0.083 4.240 4.320 0.005 0.000 0.216 20 A C 2.164 179.748 177.584 0.000 0.000 1.181 20 A CA 1.030 53.063 52.037 -0.007 0.000 0.620 20 A CB -0.450 18.537 19.000 -0.021 0.000 0.819 20 A HN 0.157 nan 8.150 nan 0.000 0.442 21 L N -0.822 120.375 121.223 -0.045 0.000 2.141 21 L HA -0.141 4.202 4.340 0.005 0.000 0.209 21 L C 3.041 179.984 176.870 0.122 0.000 1.094 21 L CA 0.837 55.647 54.840 -0.050 0.000 0.763 21 L CB -0.606 41.244 42.059 -0.348 0.000 0.908 21 L HN 0.443 nan 8.230 nan 0.000 0.437 22 A N 0.361 123.223 122.820 0.070 0.000 1.940 22 A HA -0.213 4.110 4.320 0.005 0.000 0.219 22 A C 2.372 180.005 177.584 0.082 0.000 1.176 22 A CA 1.402 53.492 52.037 0.088 0.000 0.631 22 A CB -0.469 18.567 19.000 0.061 0.000 0.814 22 A HN 0.331 nan 8.150 nan 0.000 0.446 23 R N -0.585 119.954 120.500 0.065 0.000 2.152 23 R HA -0.103 4.240 4.340 0.005 0.000 0.232 23 R C 0.450 176.788 176.300 0.064 0.000 1.117 23 R CA 1.305 57.437 56.100 0.053 0.000 0.981 23 R CB -0.201 30.122 30.300 0.040 0.000 0.870 23 R HN 0.393 nan 8.270 nan 0.000 0.451 24 D N -1.124 119.341 120.400 0.109 0.000 2.340 24 D HA 0.108 4.751 4.640 0.005 0.000 0.217 24 D C 0.842 177.174 176.300 0.054 0.000 1.081 24 D CA 0.528 54.592 54.000 0.106 0.000 0.842 24 D CB 0.830 41.743 40.800 0.188 0.000 0.934 24 D HN 0.377 nan 8.370 nan 0.000 0.511 25 G N 0.479 109.319 108.800 0.067 0.000 2.143 25 G HA2 -0.314 3.648 3.960 0.005 0.000 0.249 25 G HA3 -0.314 3.648 3.960 0.005 0.000 0.249 25 G C 0.046 174.928 174.900 -0.029 0.000 0.981 25 G CA -0.382 44.721 45.100 0.005 0.000 0.665 25 G HN 0.329 nan 8.290 nan 0.000 0.528 26 Y N 1.059 121.333 120.300 -0.044 0.000 2.610 26 Y HA 0.379 4.932 4.550 0.004 0.000 0.332 26 Y C 1.267 177.110 175.900 -0.095 0.000 1.201 26 Y CA 0.567 58.619 58.100 -0.080 0.000 1.465 26 Y CB 0.717 39.127 38.460 -0.084 0.000 1.283 26 Y HN 0.500 nan 8.280 nan 0.000 0.563 27 A N 5.071 127.865 122.820 -0.044 0.000 2.425 27 A HA 0.543 4.866 4.320 0.005 0.000 0.249 27 A C -0.759 176.710 177.584 -0.191 0.000 1.084 27 A CA -0.366 51.571 52.037 -0.166 0.000 0.781 27 A CB 0.031 18.746 19.000 -0.475 0.000 1.019 27 A HN 0.778 nan 8.150 nan 0.000 0.490 28 L N 1.139 122.331 121.223 -0.051 0.000 2.386 28 L HA 0.686 5.029 4.340 0.005 0.000 0.271 28 L C 0.153 177.188 176.870 0.275 0.000 0.993 28 L CA -0.587 54.285 54.840 0.053 0.000 0.819 28 L CB 2.214 44.340 42.059 0.112 0.000 1.294 28 L HN 0.750 nan 8.230 nan 0.000 0.414 29 A N 4.539 127.525 122.820 0.277 0.000 2.291 29 A HA 0.780 5.103 4.320 0.005 0.000 0.311 29 A C -0.832 177.006 177.584 0.422 0.000 1.224 29 A CA -0.397 51.937 52.037 0.495 0.000 0.821 29 A CB 0.578 19.851 19.000 0.454 0.000 1.172 29 A HN 0.633 nan 8.150 nan 0.000 0.494 30 L N 2.543 124.033 121.223 0.444 0.000 2.307 30 L HA 0.769 5.112 4.340 0.005 0.000 0.284 30 L C 0.579 177.707 176.870 0.430 0.000 1.023 30 L CA -0.555 54.492 54.840 0.345 0.000 0.810 30 L CB 2.104 44.300 42.059 0.228 0.000 1.231 30 L HN 0.764 nan 8.230 nan 0.000 0.423 31 G N 1.687 110.609 108.800 0.204 0.000 2.617 31 G HA2 0.843 4.805 3.960 0.005 0.000 0.306 31 G HA3 0.843 4.805 3.960 0.005 0.000 0.306 31 G C -1.302 173.491 174.900 -0.179 0.000 1.360 31 G CA -0.165 44.866 45.100 -0.115 0.000 0.983 31 G HN 0.882 nan 8.290 nan 0.000 0.496 32 A N 1.777 124.481 122.820 -0.194 0.000 2.490 32 A HA 0.648 4.971 4.320 0.005 0.000 0.292 32 A C 0.497 177.907 177.584 -0.291 0.000 1.047 32 A CA -0.617 51.301 52.037 -0.199 0.000 0.632 32 A CB 0.472 19.404 19.000 -0.115 0.000 1.323 32 A HN 0.604 nan 8.150 nan 0.000 0.448 33 R N 0.178 120.518 120.500 -0.266 0.000 2.161 33 R HA 0.124 4.467 4.340 0.005 0.000 0.213 33 R C 0.114 176.386 176.300 -0.048 0.000 1.055 33 R CA 1.164 57.083 56.100 -0.302 0.000 0.996 33 R CB 0.079 30.311 30.300 -0.114 0.000 0.901 33 R HN 0.484 nan 8.270 nan 0.000 0.456 34 S N 1.643 117.308 115.700 -0.059 0.000 3.483 34 S HA 0.042 4.515 4.470 0.005 0.000 0.274 34 S C 1.446 176.026 174.600 -0.034 0.000 1.289 34 S CA -0.388 57.792 58.200 -0.034 0.000 0.938 34 S CB 0.972 64.127 63.200 -0.075 0.000 1.453 34 S HN 0.205 nan 8.310 nan 0.000 0.494 35 V N 0.557 120.486 119.914 0.023 0.000 2.626 35 V HA -0.170 3.953 4.120 0.005 0.000 0.252 35 V C 2.181 178.216 176.094 -0.098 0.000 1.067 35 V CA 1.706 64.014 62.300 0.013 0.000 1.081 35 V CB -0.592 31.300 31.823 0.115 0.000 0.686 35 V HN 0.741 nan 8.190 nan 0.000 0.468 36 D N 0.615 120.973 120.400 -0.069 0.000 2.123 36 D HA -0.271 4.372 4.640 0.005 0.000 0.196 36 D C 2.150 178.369 176.300 -0.135 0.000 0.992 36 D CA 1.571 55.516 54.000 -0.093 0.000 0.833 36 D CB -0.476 40.292 40.800 -0.054 0.000 0.954 36 D HN 0.380 nan 8.370 nan 0.000 0.455 37 R N 0.423 120.851 120.500 -0.121 0.000 2.075 37 R HA 0.062 4.405 4.340 0.005 0.000 0.232 37 R C 2.796 178.996 176.300 -0.167 0.000 1.126 37 R CA 0.338 56.367 56.100 -0.119 0.000 0.963 37 R CB -0.862 29.376 30.300 -0.103 0.000 0.858 37 R HN 0.365 nan 8.270 nan 0.000 0.435 38 L N 0.559 121.651 121.223 -0.218 0.000 2.046 38 L HA -0.179 4.164 4.340 0.005 0.000 0.208 38 L C 2.618 179.131 176.870 -0.594 0.000 1.077 38 L CA 1.518 56.177 54.840 -0.302 0.000 0.747 38 L CB -0.533 41.385 42.059 -0.235 0.000 0.896 38 L HN 0.285 nan 8.230 nan 0.000 0.432 39 E N 0.728 120.420 120.200 -0.847 0.000 2.077 39 E HA -0.282 4.071 4.350 0.005 0.000 0.193 39 E C 2.250 178.667 176.600 -0.304 0.000 0.989 39 E CA 1.368 57.245 56.400 -0.872 0.000 0.800 39 E CB 0.081 29.460 29.700 -0.536 0.000 0.746 39 E HN 0.301 nan 8.360 nan 0.000 0.452 40 K N 0.264 120.551 120.400 -0.189 0.000 2.026 40 K HA -0.150 4.172 4.320 0.005 0.000 0.208 40 K C 2.201 178.786 176.600 -0.026 0.000 1.048 40 K CA 1.605 57.857 56.287 -0.059 0.000 0.929 40 K CB -0.130 32.338 32.500 -0.054 0.000 0.713 40 K HN 0.179 nan 8.250 nan 0.000 0.439 41 I N 0.721 121.255 120.570 -0.061 0.000 2.179 41 I HA -0.280 3.893 4.170 0.005 0.000 0.242 41 I C 2.454 178.583 176.117 0.020 0.000 1.088 41 I CA 1.206 62.495 61.300 -0.019 0.000 1.357 41 I CB -0.362 37.623 38.000 -0.026 0.000 1.051 41 I HN 0.235 nan 8.210 nan 0.000 0.409 42 A N 0.115 122.937 122.820 0.003 0.000 1.865 42 A HA -0.317 4.006 4.320 0.005 0.000 0.217 42 A C 2.274 179.960 177.584 0.170 0.000 1.191 42 A CA 2.108 54.205 52.037 0.101 0.000 0.623 42 A CB -0.991 18.097 19.000 0.147 0.000 0.826 42 A HN 0.452 nan 8.150 nan 0.000 0.444 43 H N -0.178 118.908 119.070 0.026 0.000 2.352 43 H HA -0.122 4.436 4.556 0.005 0.000 0.299 43 H C 2.024 177.372 175.328 0.032 0.000 1.097 43 H CA 1.878 57.949 56.048 0.039 0.000 1.311 43 H CB -0.255 29.518 29.762 0.019 0.000 1.377 43 H HN 0.707 nan 8.280 nan 0.000 0.504 44 E N -0.067 120.174 120.200 0.069 0.000 2.031 44 E HA -0.136 4.216 4.350 0.005 0.000 0.193 44 E C 2.431 179.044 176.600 0.020 0.000 0.994 44 E CA 1.162 57.558 56.400 -0.007 0.000 0.800 44 E CB -0.090 29.609 29.700 -0.002 0.000 0.752 44 E HN 0.453 nan 8.360 nan 0.000 0.447 45 L N 0.181 121.436 121.223 0.054 0.000 2.083 45 L HA -0.192 4.150 4.340 0.005 0.000 0.209 45 L C 2.805 179.721 176.870 0.076 0.000 1.083 45 L CA 0.962 55.839 54.840 0.061 0.000 0.752 45 L CB -0.363 41.740 42.059 0.073 0.000 0.899 45 L HN 0.295 nan 8.230 nan 0.000 0.433 46 M N -0.904 118.762 119.600 0.110 0.000 2.080 46 M HA -0.251 4.232 4.480 0.005 0.000 0.260 46 M C 2.355 178.704 176.300 0.082 0.000 1.068 46 M CA 1.878 57.251 55.300 0.122 0.000 1.109 46 M CB -0.366 32.341 32.600 0.178 0.000 1.342 46 M HN 0.308 nan 8.290 nan 0.000 0.405 47 Q N -0.451 119.378 119.800 0.049 0.000 2.096 47 Q HA -0.116 4.226 4.340 0.005 0.000 0.197 47 Q C 1.940 177.942 176.000 0.004 0.000 0.964 47 Q CA 0.870 56.677 55.803 0.006 0.000 0.838 47 Q CB 0.057 28.752 28.738 -0.072 0.000 0.906 47 Q HN 0.440 nan 8.270 nan 0.000 0.444 48 E N 0.215 120.416 120.200 0.001 0.000 2.170 48 E HA -0.070 4.283 4.350 0.005 0.000 0.191 48 E C 1.685 178.295 176.600 0.016 0.000 0.981 48 E CA 0.772 57.174 56.400 0.003 0.000 0.830 48 E CB 0.283 29.981 29.700 -0.003 0.000 0.775 48 E HN 0.294 nan 8.360 nan 0.000 0.470 49 Q N -0.868 118.949 119.800 0.029 0.000 2.281 49 Q HA 0.186 4.529 4.340 0.005 0.000 0.215 49 Q C 0.914 176.937 176.000 0.039 0.000 0.867 49 Q CA 0.559 56.383 55.803 0.034 0.000 0.940 49 Q CB 1.198 29.962 28.738 0.042 0.000 1.111 49 Q HN 0.326 nan 8.270 nan 0.000 0.513 50 G N 1.700 110.527 108.800 0.044 0.000 2.179 50 G HA2 -0.270 3.693 3.960 0.005 0.000 0.257 50 G HA3 -0.270 3.693 3.960 0.005 0.000 0.257 50 G C 0.409 175.343 174.900 0.058 0.000 1.010 50 G CA 0.609 45.737 45.100 0.047 0.000 0.736 50 G HN 0.323 nan 8.290 nan 0.000 0.513 51 V N -3.477 116.480 119.914 0.072 0.000 2.834 51 V HA 0.812 4.934 4.120 0.005 0.000 0.313 51 V C 0.369 176.537 176.094 0.124 0.000 1.060 51 V CA -1.458 60.893 62.300 0.084 0.000 0.989 51 V CB 1.713 33.586 31.823 0.084 0.000 1.041 51 V HN 0.297 nan 8.190 nan 0.000 0.459 52 E N 1.250 121.539 120.200 0.150 0.000 2.313 52 E HA 0.567 4.920 4.350 0.005 0.000 0.276 52 E C -1.124 175.663 176.600 0.312 0.000 1.031 52 E CA -0.401 56.144 56.400 0.241 0.000 0.857 52 E CB 1.772 31.668 29.700 0.327 0.000 1.040 52 E HN 0.602 nan 8.360 nan 0.000 0.408 53 V N 4.059 124.178 119.914 0.341 0.000 2.577 53 V HA 0.359 4.482 4.120 0.005 0.000 0.303 53 V C -1.032 175.321 176.094 0.431 0.000 1.042 53 V CA -0.889 61.640 62.300 0.382 0.000 0.872 53 V CB 1.183 33.173 31.823 0.278 0.000 0.998 53 V HN 0.544 nan 8.190 nan 0.000 0.423 54 F N 6.497 126.644 119.950 0.330 0.000 2.508 54 F HA 0.861 5.390 4.527 0.005 0.000 0.325 54 F C -0.811 175.145 175.800 0.261 0.000 1.090 54 F CA -0.794 57.291 58.000 0.141 0.000 0.945 54 F CB 1.566 40.549 39.000 -0.028 0.000 1.156 54 F HN 0.598 nan 8.300 nan 0.000 0.463 55 Y N 3.326 123.289 120.300 -0.561 0.000 2.581 55 Y HA 0.710 5.262 4.550 0.005 0.000 0.345 55 Y C -1.645 173.979 175.900 -0.460 0.000 1.036 55 Y CA -1.107 56.816 58.100 -0.295 0.000 1.042 55 Y CB 1.384 39.789 38.460 -0.093 0.000 1.289 55 Y HN 0.778 nan 8.280 nan 0.000 0.471 56 H N 1.548 120.643 119.070 0.041 0.000 3.112 56 H HA 0.159 4.718 4.556 0.005 0.000 0.347 56 H C -1.549 173.964 175.328 0.309 0.000 1.188 56 H CA -0.641 55.470 56.048 0.106 0.000 1.240 56 H CB 1.801 31.671 29.762 0.181 0.000 1.920 56 H HN 1.078 nan 8.280 nan 0.000 0.535 57 H N 3.896 122.991 119.070 0.041 0.000 3.001 57 H HA 0.171 4.730 4.556 0.005 0.000 0.334 57 H C -1.019 174.472 175.328 0.273 0.000 1.034 57 H CA 0.486 56.602 56.048 0.112 0.000 1.420 57 H CB 0.546 30.302 29.762 -0.009 0.000 1.405 57 H HN 0.353 nan 8.280 nan 0.000 0.593 58 L N 6.121 127.113 121.223 -0.385 0.000 2.516 58 L HA 0.245 4.588 4.340 0.005 0.000 0.267 58 L C -1.567 175.075 176.870 -0.381 0.000 0.957 58 L CA -0.536 54.116 54.840 -0.313 0.000 0.860 58 L CB 1.929 43.596 42.059 -0.652 0.000 1.265 58 L HN 0.616 nan 8.230 nan 0.000 0.403 59 D N 3.573 123.880 120.400 -0.155 0.000 2.461 59 D HA 0.228 4.871 4.640 0.005 0.000 0.240 59 D C 0.933 177.227 176.300 -0.009 0.000 1.094 59 D CA -0.181 53.778 54.000 -0.067 0.000 0.868 59 D CB 1.810 42.649 40.800 0.065 0.000 1.062 59 D HN 0.446 nan 8.370 nan 0.000 0.530 60 V N 2.131 122.032 119.914 -0.021 0.000 3.305 60 V HA -0.058 4.065 4.120 0.005 0.000 0.269 60 V C 1.602 177.741 176.094 0.074 0.000 1.157 60 V CA 1.539 63.852 62.300 0.022 0.000 1.157 60 V CB -0.817 31.020 31.823 0.025 0.000 0.772 60 V HN 0.483 nan 8.190 nan 0.000 0.498 61 S N -0.625 115.121 115.700 0.077 0.000 2.603 61 S HA 0.162 4.635 4.470 0.005 0.000 0.220 61 S C 0.690 175.352 174.600 0.104 0.000 0.967 61 S CA -0.045 58.217 58.200 0.104 0.000 0.920 61 S CB -0.451 62.809 63.200 0.101 0.000 0.773 61 S HN 0.754 nan 8.310 nan 0.000 0.529 62 K N 0.721 121.176 120.400 0.092 0.000 2.450 62 K HA 0.636 4.959 4.320 0.005 0.000 0.257 62 K C 0.797 177.446 176.600 0.081 0.000 0.953 62 K CA -0.066 56.275 56.287 0.090 0.000 0.844 62 K CB 1.663 34.218 32.500 0.093 0.000 1.103 62 K HN 0.096 nan 8.250 nan 0.000 0.429 63 A N 3.209 126.076 122.820 0.078 0.000 1.892 63 A HA -0.241 4.082 4.320 0.005 0.000 0.218 63 A C 1.937 179.544 177.584 0.037 0.000 1.188 63 A CA 1.927 53.994 52.037 0.050 0.000 0.631 63 A CB -0.333 18.699 19.000 0.053 0.000 0.822 63 A HN 0.890 nan 8.150 nan 0.000 0.447 64 E N -0.092 120.140 120.200 0.052 0.000 2.150 64 E HA -0.142 4.211 4.350 0.005 0.000 0.193 64 E C 2.029 178.676 176.600 0.078 0.000 0.985 64 E CA 1.513 57.944 56.400 0.052 0.000 0.814 64 E CB -0.798 28.934 29.700 0.053 0.000 0.752 64 E HN 0.468 nan 8.360 nan 0.000 0.466 65 S N 0.496 116.257 115.700 0.103 0.000 2.368 65 S HA -0.080 4.393 4.470 0.005 0.000 0.224 65 S C 2.141 176.833 174.600 0.154 0.000 1.029 65 S CA 1.187 59.480 58.200 0.155 0.000 0.988 65 S CB -0.214 63.084 63.200 0.163 0.000 0.838 65 S HN 0.212 nan 8.310 nan 0.000 0.462 66 V N 1.725 121.698 119.914 0.098 0.000 2.343 66 V HA -0.131 3.992 4.120 0.005 0.000 0.247 66 V C 2.441 178.582 176.094 0.079 0.000 1.051 66 V CA 2.084 64.445 62.300 0.102 0.000 1.036 66 V CB -0.845 31.004 31.823 0.044 0.000 0.654 66 V HN 0.514 nan 8.190 nan 0.000 0.451 67 E N -0.043 120.166 120.200 0.015 0.000 2.077 67 E HA -0.275 4.078 4.350 0.005 0.000 0.193 67 E C 2.251 178.832 176.600 -0.033 0.000 0.989 67 E CA 1.483 57.857 56.400 -0.044 0.000 0.800 67 E CB -0.114 29.560 29.700 -0.044 0.000 0.746 67 E HN 0.608 nan 8.360 nan 0.000 0.452 68 E N 0.492 120.709 120.200 0.028 0.000 2.072 68 E HA -0.190 4.163 4.350 0.005 0.000 0.191 68 E C 1.659 178.224 176.600 -0.057 0.000 0.985 68 E CA 0.875 57.282 56.400 0.012 0.000 0.801 68 E CB -0.296 29.458 29.700 0.091 0.000 0.750 68 E HN 0.250 nan 8.360 nan 0.000 0.452 69 F N 1.086 120.963 119.950 -0.121 0.000 2.095 69 F HA -0.224 4.305 4.527 0.004 0.000 0.298 69 F C 2.431 178.189 175.800 -0.070 0.000 1.104 69 F CA 2.224 60.138 58.000 -0.144 0.000 1.232 69 F CB -0.823 38.211 39.000 0.056 0.000 0.987 69 F HN 0.169 nan 8.300 nan 0.000 0.475 70 S N 0.005 115.634 115.700 -0.119 0.000 2.382 70 S HA -0.275 4.198 4.470 0.005 0.000 0.228 70 S C 2.185 176.578 174.600 -0.345 0.000 1.027 70 S CA 1.337 59.268 58.200 -0.448 0.000 0.991 70 S CB -0.855 61.826 63.200 -0.865 0.000 0.823 70 S HN 0.584 nan 8.310 nan 0.000 0.469 71 K N 1.206 121.453 120.400 -0.254 0.000 2.032 71 K HA -0.129 4.194 4.320 0.005 0.000 0.209 71 K C 2.044 178.511 176.600 -0.222 0.000 1.048 71 K CA 1.323 57.492 56.287 -0.198 0.000 0.927 71 K CB -0.093 32.325 32.500 -0.137 0.000 0.712 71 K HN 0.150 nan 8.250 nan 0.000 0.441 72 K N 0.508 120.745 120.400 -0.271 0.000 2.097 72 K HA -0.060 4.263 4.320 0.005 0.000 0.205 72 K C 2.163 178.453 176.600 -0.516 0.000 1.050 72 K CA 0.868 56.975 56.287 -0.300 0.000 0.938 72 K CB -0.352 32.016 32.500 -0.219 0.000 0.718 72 K HN 0.066 nan 8.250 nan 0.000 0.442 73 V N 1.905 121.535 119.914 -0.473 0.000 2.295 73 V HA -0.211 3.911 4.120 0.005 0.000 0.246 73 V C 2.437 178.385 176.094 -0.242 0.000 1.049 73 V CA 1.452 63.495 62.300 -0.428 0.000 1.024 73 V CB -0.437 31.279 31.823 -0.179 0.000 0.648 73 V HN 0.178 nan 8.190 nan 0.000 0.447 74 L N -0.472 120.679 121.223 -0.119 0.000 2.083 74 L HA -0.182 4.161 4.340 0.005 0.000 0.209 74 L C 2.550 179.340 176.870 -0.134 0.000 1.083 74 L CA 1.550 56.358 54.840 -0.055 0.000 0.752 74 L CB -0.608 41.426 42.059 -0.041 0.000 0.899 74 L HN 0.395 nan 8.230 nan 0.000 0.433 75 E N -0.158 119.913 120.200 -0.216 0.000 2.077 75 E HA -0.262 4.091 4.350 0.005 0.000 0.193 75 E C 2.230 178.645 176.600 -0.308 0.000 0.989 75 E CA 1.006 57.273 56.400 -0.222 0.000 0.800 75 E CB -0.019 29.555 29.700 -0.211 0.000 0.746 75 E HN 0.222 nan 8.360 nan 0.000 0.452 76 R N 0.170 120.345 120.500 -0.543 0.000 2.073 76 R HA -0.125 4.218 4.340 0.005 0.000 0.234 76 R C 1.358 177.287 176.300 -0.618 0.000 1.134 76 R CA 1.630 57.261 56.100 -0.782 0.000 0.952 76 R CB -0.210 29.173 30.300 -1.529 0.000 0.850 76 R HN 0.117 nan 8.270 nan 0.000 0.433 77 F N -1.076 118.739 119.950 -0.224 0.000 2.746 77 F HA 0.455 4.985 4.527 0.005 0.000 0.313 77 F C 1.317 177.065 175.800 -0.088 0.000 1.095 77 F CA 0.440 58.361 58.000 -0.130 0.000 1.224 77 F CB 0.529 39.462 39.000 -0.110 0.000 1.060 77 F HN 0.356 nan 8.300 nan 0.000 0.584 78 G N 0.500 109.342 108.800 0.070 0.000 2.593 78 G HA2 -0.233 3.730 3.960 0.005 0.000 0.237 78 G HA3 -0.233 3.730 3.960 0.005 0.000 0.237 78 G C -0.682 174.259 174.900 0.069 0.000 1.312 78 G CA -0.551 44.575 45.100 0.045 0.000 0.896 78 G HN 0.047 nan 8.290 nan 0.000 0.574 79 D N 0.426 120.853 120.400 0.046 0.000 2.382 79 D HA 0.409 5.051 4.640 0.005 0.000 0.240 79 D C 1.102 177.421 176.300 0.033 0.000 1.146 79 D CA 0.741 54.769 54.000 0.047 0.000 0.897 79 D CB 1.338 42.154 40.800 0.027 0.000 1.197 79 D HN 1.147 nan 8.370 nan 0.000 0.432 80 V N -0.973 118.959 119.914 0.030 0.000 2.713 80 V HA 0.405 4.528 4.120 0.005 0.000 0.307 80 V C 0.370 176.436 176.094 -0.047 0.000 1.052 80 V CA -0.448 61.829 62.300 -0.038 0.000 0.967 80 V CB 2.055 33.810 31.823 -0.112 0.000 1.019 80 V HN 0.381 nan 8.190 nan 0.000 0.459 81 D N 1.300 121.667 120.400 -0.056 0.000 2.422 81 D HA 0.223 4.866 4.640 0.005 0.000 0.218 81 D C 0.030 176.306 176.300 -0.040 0.000 1.047 81 D CA 0.879 54.863 54.000 -0.027 0.000 0.885 81 D CB 1.633 42.442 40.800 0.014 0.000 1.035 81 D HN 0.430 nan 8.370 nan 0.000 0.502 82 V N 1.595 121.464 119.914 -0.076 0.000 2.686 82 V HA 0.326 4.449 4.120 0.005 0.000 0.306 82 V C -0.493 175.477 176.094 -0.207 0.000 1.065 82 V CA -0.755 61.469 62.300 -0.128 0.000 0.894 82 V CB 2.963 34.698 31.823 -0.146 0.000 1.004 82 V HN -0.246 nan 8.190 nan 0.000 0.424 83 V N 5.192 124.977 119.914 -0.215 0.000 2.444 83 V HA 0.447 4.570 4.120 0.005 0.000 0.294 83 V C -0.397 175.594 176.094 -0.173 0.000 1.022 83 V CA -0.587 61.563 62.300 -0.250 0.000 0.850 83 V CB 2.100 33.761 31.823 -0.269 0.000 0.992 83 V HN 0.605 nan 8.190 nan 0.000 0.426 84 V N 4.716 124.537 119.914 -0.155 0.000 2.294 84 V HA 0.531 4.654 4.120 0.005 0.000 0.272 84 V C 0.668 176.721 176.094 -0.068 0.000 1.027 84 V CA -0.456 61.769 62.300 -0.125 0.000 0.823 84 V CB 1.383 33.119 31.823 -0.144 0.000 1.030 84 V HN 0.935 nan 8.190 nan 0.000 0.457 85 A N 3.855 126.654 122.820 -0.035 0.000 2.650 85 A HA 0.394 4.717 4.320 0.005 0.000 0.320 85 A C 0.819 178.410 177.584 0.012 0.000 1.466 85 A CA -0.173 51.872 52.037 0.014 0.000 1.099 85 A CB -0.413 18.622 19.000 0.057 0.000 1.136 85 A HN 0.874 nan 8.150 nan 0.000 0.532 86 N N 2.128 120.829 118.700 0.002 0.000 2.382 86 N HA 0.193 4.936 4.740 0.005 0.000 0.200 86 N C 0.794 176.324 175.510 0.034 0.000 1.122 86 N CA 0.635 53.687 53.050 0.003 0.000 0.870 86 N CB 0.153 38.625 38.487 -0.025 0.000 1.176 86 N HN 0.600 nan 8.380 nan 0.000 0.474 87 A N -0.015 122.822 122.820 0.030 0.000 2.587 87 A HA 0.488 4.811 4.320 0.005 0.000 0.235 87 A C 0.646 178.285 177.584 0.091 0.000 1.044 87 A CA 0.851 52.914 52.037 0.045 0.000 0.754 87 A CB -0.600 18.409 19.000 0.015 0.000 0.968 87 A HN 0.497 nan 8.150 nan 0.000 0.509 88 G N 0.255 109.130 108.800 0.124 0.000 2.547 88 G HA2 0.656 4.619 3.960 0.005 0.000 0.291 88 G HA3 0.656 4.619 3.960 0.005 0.000 0.291 88 G C -1.107 173.925 174.900 0.221 0.000 1.471 88 G CA -0.119 45.094 45.100 0.187 0.000 0.798 88 G HN 1.972 nan 8.290 nan 0.000 0.504 89 L N -1.847 119.501 121.223 0.208 0.000 2.671 89 L HA 1.014 5.357 4.340 0.005 0.000 0.259 89 L C -0.407 176.358 176.870 -0.175 0.000 1.021 89 L CA -0.861 53.962 54.840 -0.030 0.000 0.871 89 L CB 1.986 43.915 42.059 -0.216 0.000 1.472 89 L HN 1.325 nan 8.230 nan 0.000 0.410 90 G N 0.394 108.727 108.800 -0.778 0.000 2.719 90 G HA2 0.662 4.625 3.960 0.005 0.000 0.298 90 G HA3 0.662 4.625 3.960 0.005 0.000 0.298 90 G C -2.231 172.027 174.900 -1.070 0.000 1.433 90 G CA -0.402 44.150 45.100 -0.914 0.000 1.034 90 G HN 0.488 nan 8.290 nan 0.000 0.517 91 Y N 0.555 120.469 120.300 -0.644 0.000 2.377 91 Y HA 0.651 5.204 4.550 0.005 0.000 0.339 91 Y C -0.548 174.955 175.900 -0.661 0.000 1.011 91 Y CA -1.133 56.703 58.100 -0.438 0.000 1.093 91 Y CB 2.165 40.486 38.460 -0.231 0.000 1.201 91 Y HN 0.407 nan 8.280 nan 0.000 0.455 92 F N 2.816 122.796 119.950 0.050 0.000 2.445 92 F HA 0.641 5.170 4.527 0.005 0.000 0.348 92 F C -0.287 175.562 175.800 0.082 0.000 1.125 92 F CA -0.835 57.194 58.000 0.049 0.000 0.983 92 F CB 1.354 40.349 39.000 -0.010 0.000 1.198 92 F HN 0.255 nan 8.300 nan 0.000 0.436 93 K N 1.731 122.279 120.400 0.247 0.000 2.575 93 K HA 0.442 4.765 4.320 0.005 0.000 0.279 93 K C -0.769 175.966 176.600 0.226 0.000 0.969 93 K CA -1.244 55.190 56.287 0.245 0.000 0.868 93 K CB 2.494 35.057 32.500 0.104 0.000 1.457 93 K HN 0.471 nan 8.250 nan 0.000 0.426 94 R N 1.306 121.943 120.500 0.229 0.000 2.697 94 R HA 0.004 4.347 4.340 0.005 0.000 0.265 94 R C 1.170 177.472 176.300 0.002 0.000 1.009 94 R CA 0.084 56.205 56.100 0.036 0.000 1.099 94 R CB 0.158 30.463 30.300 0.007 0.000 0.965 94 R HN 0.517 nan 8.270 nan 0.000 0.428 95 L N 2.129 123.328 121.223 -0.040 0.000 2.127 95 L HA -0.224 4.119 4.340 0.005 0.000 0.211 95 L C 2.485 179.349 176.870 -0.010 0.000 1.089 95 L CA 1.337 56.150 54.840 -0.045 0.000 0.757 95 L CB -0.361 41.672 42.059 -0.044 0.000 0.899 95 L HN 0.732 nan 8.230 nan 0.000 0.434 96 E N 0.223 120.422 120.200 -0.003 0.000 2.427 96 E HA -0.182 4.171 4.350 0.005 0.000 0.196 96 E C 1.194 177.803 176.600 0.016 0.000 1.028 96 E CA 0.899 57.305 56.400 0.010 0.000 0.864 96 E CB 0.034 29.738 29.700 0.006 0.000 0.813 96 E HN 0.600 nan 8.360 nan 0.000 0.514 97 E N 0.334 120.544 120.200 0.017 0.000 2.389 97 E HA 0.111 4.464 4.350 0.005 0.000 0.199 97 E C 0.355 176.959 176.600 0.006 0.000 0.978 97 E CA -0.436 55.977 56.400 0.020 0.000 0.912 97 E CB 0.278 30.002 29.700 0.040 0.000 0.907 97 E HN 0.060 nan 8.360 nan 0.000 0.494 98 L N 2.542 123.761 121.223 -0.008 0.000 2.540 98 L HA -0.011 4.332 4.340 0.005 0.000 0.276 98 L C 0.279 177.147 176.870 -0.003 0.000 1.212 98 L CA 0.130 54.947 54.840 -0.039 0.000 0.893 98 L CB 0.610 42.599 42.059 -0.116 0.000 1.138 98 L HN -0.066 nan 8.230 nan 0.000 0.491 99 S N 3.245 118.931 115.700 -0.022 0.000 2.632 99 S HA 0.264 4.737 4.470 0.005 0.000 0.271 99 S C 0.885 175.540 174.600 0.092 0.000 1.260 99 S CA -0.558 57.650 58.200 0.013 0.000 1.010 99 S CB 1.019 64.198 63.200 -0.036 0.000 0.965 99 S HN 0.717 nan 8.310 nan 0.000 0.534 100 E N 1.476 121.751 120.200 0.126 0.000 2.097 100 E HA -0.210 4.143 4.350 0.005 0.000 0.196 100 E C 1.823 178.603 176.600 0.300 0.000 1.000 100 E CA 1.758 58.299 56.400 0.236 0.000 0.804 100 E CB -0.299 29.512 29.700 0.186 0.000 0.740 100 E HN 0.816 nan 8.360 nan 0.000 0.454 101 E N 0.529 120.807 120.200 0.129 0.000 2.051 101 E HA -0.192 4.160 4.350 0.005 0.000 0.192 101 E C 2.119 178.765 176.600 0.077 0.000 0.991 101 E CA 1.002 57.451 56.400 0.081 0.000 0.799 101 E CB -0.071 29.621 29.700 -0.013 0.000 0.748 101 E HN 0.351 nan 8.360 nan 0.000 0.449 102 E N 0.186 120.357 120.200 -0.048 0.000 2.051 102 E HA -0.163 4.190 4.350 0.005 0.000 0.192 102 E C 1.866 178.579 176.600 0.189 0.000 0.991 102 E CA 0.823 57.130 56.400 -0.156 0.000 0.799 102 E CB -0.189 29.270 29.700 -0.403 0.000 0.748 102 E HN 0.240 nan 8.360 nan 0.000 0.449 103 F N 0.454 120.422 119.950 0.030 0.000 2.102 103 F HA -0.237 4.293 4.527 0.005 0.000 0.298 103 F C 2.305 178.101 175.800 -0.006 0.000 1.105 103 F CA 1.276 59.277 58.000 0.001 0.000 1.239 103 F CB 0.057 39.011 39.000 -0.077 0.000 0.991 103 F HN 0.104 nan 8.300 nan 0.000 0.474 104 H N -0.529 118.685 119.070 0.241 0.000 2.352 104 H HA -0.218 4.341 4.556 0.005 0.000 0.299 104 H C 2.066 177.486 175.328 0.154 0.000 1.097 104 H CA 2.021 58.143 56.048 0.124 0.000 1.311 104 H CB -0.200 29.600 29.762 0.064 0.000 1.377 104 H HN 0.333 nan 8.280 nan 0.000 0.504 105 E N 0.236 120.615 120.200 0.298 0.000 2.072 105 E HA -0.180 4.173 4.350 0.005 0.000 0.191 105 E C 1.932 178.676 176.600 0.240 0.000 0.985 105 E CA 0.997 57.551 56.400 0.256 0.000 0.801 105 E CB 0.035 29.910 29.700 0.292 0.000 0.750 105 E HN 0.453 nan 8.360 nan 0.000 0.452 106 M N 0.112 119.877 119.600 0.276 0.000 2.175 106 M HA -0.134 4.349 4.480 0.005 0.000 0.264 106 M C 2.254 178.682 176.300 0.214 0.000 1.063 106 M CA 1.157 56.594 55.300 0.228 0.000 1.119 106 M CB -0.172 32.565 32.600 0.229 0.000 1.377 106 M HN 0.192 nan 8.290 nan 0.000 0.415 107 I N -0.018 120.682 120.570 0.217 0.000 2.179 107 I HA -0.260 3.913 4.170 0.005 0.000 0.242 107 I C 2.446 178.649 176.117 0.143 0.000 1.088 107 I CA 1.116 62.502 61.300 0.143 0.000 1.357 107 I CB -0.417 37.604 38.000 0.035 0.000 1.051 107 I HN 0.248 nan 8.210 nan 0.000 0.409 108 E N 0.288 120.584 120.200 0.160 0.000 2.153 108 E HA -0.136 4.216 4.350 0.005 0.000 0.194 108 E C 2.301 178.997 176.600 0.159 0.000 0.988 108 E CA 1.176 57.673 56.400 0.161 0.000 0.811 108 E CB -0.075 29.720 29.700 0.159 0.000 0.746 108 E HN 0.372 nan 8.360 nan 0.000 0.466 109 V N 1.535 121.540 119.914 0.153 0.000 2.436 109 V HA -0.083 4.040 4.120 0.005 0.000 0.240 109 V C 1.701 177.885 176.094 0.151 0.000 1.040 109 V CA 1.066 63.448 62.300 0.137 0.000 1.052 109 V CB -0.357 31.537 31.823 0.118 0.000 0.707 109 V HN 0.113 nan 8.190 nan 0.000 0.469 110 N N 0.098 118.896 118.700 0.162 0.000 2.331 110 N HA -0.038 4.704 4.740 0.005 0.000 0.180 110 N C 1.389 176.998 175.510 0.165 0.000 1.019 110 N CA 1.098 54.249 53.050 0.168 0.000 0.881 110 N CB 0.068 38.666 38.487 0.184 0.000 0.972 110 N HN 0.397 nan 8.380 nan 0.000 0.435 111 L N -0.344 120.978 121.223 0.165 0.000 2.590 111 L HA 0.313 4.656 4.340 0.005 0.000 0.181 111 L C 1.709 178.712 176.870 0.221 0.000 1.134 111 L CA 0.702 55.639 54.840 0.162 0.000 0.850 111 L CB -0.700 41.422 42.059 0.105 0.000 1.172 111 L HN -0.093 nan 8.230 nan 0.000 0.498 112 L N 0.065 121.419 121.223 0.217 0.000 2.093 112 L HA -0.031 4.312 4.340 0.005 0.000 0.208 112 L C 2.431 179.526 176.870 0.376 0.000 1.085 112 L CA 1.241 56.288 54.840 0.345 0.000 0.755 112 L CB -1.246 40.984 42.059 0.285 0.000 0.904 112 L HN 0.522 nan 8.230 nan 0.000 0.435 113 G N -0.245 108.704 108.800 0.249 0.000 2.418 113 G HA2 -0.194 3.769 3.960 0.005 0.000 0.217 113 G HA3 -0.194 3.769 3.960 0.005 0.000 0.217 113 G C 1.594 176.615 174.900 0.201 0.000 1.158 113 G CA 0.917 46.132 45.100 0.191 0.000 0.771 113 G HN 0.185 nan 8.290 nan 0.000 0.545 114 V N -0.362 119.693 119.914 0.235 0.000 2.307 114 V HA -0.134 3.989 4.120 0.005 0.000 0.245 114 V C 2.267 178.560 176.094 0.332 0.000 1.045 114 V CA 1.782 64.226 62.300 0.240 0.000 1.024 114 V CB -0.663 31.301 31.823 0.235 0.000 0.651 114 V HN 0.639 nan 8.190 nan 0.000 0.449 115 W N 1.630 123.070 121.300 0.232 0.000 2.318 115 W HA -0.233 4.429 4.660 0.003 0.000 0.313 115 W C 2.655 179.335 176.519 0.269 0.000 1.221 115 W CA 2.050 59.597 57.345 0.338 0.000 1.266 115 W CB -0.400 29.201 29.460 0.235 0.000 1.150 115 W HN 0.069 nan 8.180 nan 0.000 0.496 116 R N -0.795 119.744 120.500 0.064 0.000 2.081 116 R HA -0.129 4.214 4.340 0.005 0.000 0.235 116 R C 2.226 178.488 176.300 -0.064 0.000 1.131 116 R CA 2.260 58.250 56.100 -0.183 0.000 0.960 116 R CB -1.075 29.201 30.300 -0.040 0.000 0.856 116 R HN 0.141 nan 8.270 nan 0.000 0.436 117 T N 1.564 116.160 114.554 0.070 0.000 2.708 117 T HA -0.079 4.274 4.350 0.005 0.000 0.266 117 T C 1.875 176.675 174.700 0.167 0.000 1.037 117 T CA 1.076 63.272 62.100 0.160 0.000 1.146 117 T CB -0.125 68.843 68.868 0.168 0.000 0.865 117 T HN 0.117 nan 8.240 nan 0.000 0.435 118 L N 1.186 122.430 121.223 0.036 0.000 2.056 118 L HA -0.083 4.260 4.340 0.005 0.000 0.207 118 L C 2.767 179.559 176.870 -0.129 0.000 1.078 118 L CA 1.388 56.150 54.840 -0.129 0.000 0.749 118 L CB -0.607 41.118 42.059 -0.555 0.000 0.901 118 L HN 0.406 nan 8.230 nan 0.000 0.433 119 K N 0.695 121.038 120.400 -0.094 0.000 2.148 119 K HA -0.083 4.240 4.320 0.005 0.000 0.204 119 K C 2.046 178.592 176.600 -0.090 0.000 1.050 119 K CA 1.266 57.532 56.287 -0.035 0.000 0.942 119 K CB -0.332 32.105 32.500 -0.105 0.000 0.724 119 K HN 0.169 nan 8.250 nan 0.000 0.446 120 A N 0.920 123.649 122.820 -0.152 0.000 1.969 120 A HA -0.022 4.301 4.320 0.005 0.000 0.218 120 A C 1.301 178.640 177.584 -0.409 0.000 1.169 120 A CA 0.898 52.753 52.037 -0.303 0.000 0.635 120 A CB -0.476 18.284 19.000 -0.400 0.000 0.810 120 A HN 0.381 nan 8.150 nan 0.000 0.445 121 F N -1.559 118.374 119.950 -0.029 0.000 2.653 121 F HA 0.240 4.769 4.527 0.004 0.000 0.304 121 F C 1.468 177.248 175.800 -0.034 0.000 1.092 121 F CA -0.365 57.618 58.000 -0.028 0.000 1.279 121 F CB 0.188 39.175 39.000 -0.022 0.000 1.044 121 F HN 0.175 nan 8.300 nan 0.000 0.564 122 L N 0.428 121.709 121.223 0.097 0.000 2.017 122 L HA -0.174 4.169 4.340 0.005 0.000 0.208 122 L C 1.858 178.777 176.870 0.082 0.000 1.073 122 L CA 2.014 56.908 54.840 0.090 0.000 0.745 122 L CB -0.647 41.483 42.059 0.119 0.000 0.894 122 L HN -0.052 nan 8.230 nan 0.000 0.432 123 D N -1.229 119.207 120.400 0.060 0.000 2.149 123 D HA -0.184 4.459 4.640 0.005 0.000 0.198 123 D C 2.372 178.700 176.300 0.047 0.000 0.990 123 D CA 1.424 55.453 54.000 0.047 0.000 0.839 123 D CB -0.131 40.684 40.800 0.024 0.000 0.948 123 D HN 0.397 nan 8.370 nan 0.000 0.460 124 S N -0.420 115.318 115.700 0.063 0.000 2.355 124 S HA -0.049 4.424 4.470 0.005 0.000 0.222 124 S C 2.098 176.726 174.600 0.046 0.000 1.031 124 S CA 0.549 58.791 58.200 0.069 0.000 0.993 124 S CB -0.251 63.029 63.200 0.134 0.000 0.859 124 S HN 0.166 nan 8.310 nan 0.000 0.453 125 L N 0.944 122.193 121.223 0.043 0.000 2.083 125 L HA -0.107 4.236 4.340 0.005 0.000 0.209 125 L C 2.622 179.486 176.870 -0.010 0.000 1.083 125 L CA 1.356 56.189 54.840 -0.013 0.000 0.752 125 L CB -0.445 41.574 42.059 -0.068 0.000 0.899 125 L HN 0.284 nan 8.230 nan 0.000 0.433 126 K N -0.182 120.230 120.400 0.021 0.000 2.063 126 K HA -0.176 4.147 4.320 0.005 0.000 0.208 126 K C 2.263 178.876 176.600 0.022 0.000 1.048 126 K CA 1.324 57.631 56.287 0.033 0.000 0.928 126 K CB -0.149 32.385 32.500 0.058 0.000 0.713 126 K HN 0.253 nan 8.250 nan 0.000 0.442 127 R N 0.148 120.660 120.500 0.021 0.000 2.096 127 R HA -0.087 4.256 4.340 0.005 0.000 0.235 127 R C 2.253 178.556 176.300 0.006 0.000 1.127 127 R CA 1.827 57.936 56.100 0.015 0.000 0.968 127 R CB -0.331 29.978 30.300 0.015 0.000 0.861 127 R HN 0.365 nan 8.270 nan 0.000 0.440 128 T N -3.057 111.497 114.554 0.000 0.000 3.107 128 T HA 0.157 4.510 4.350 0.005 0.000 0.249 128 T C 1.172 175.864 174.700 -0.014 0.000 1.096 128 T CA 0.357 62.452 62.100 -0.008 0.000 1.012 128 T CB 0.627 69.487 68.868 -0.013 0.000 0.977 128 T HN 0.365 nan 8.240 nan 0.000 0.527 129 G N 1.044 109.836 108.800 -0.013 0.000 2.323 129 G HA2 -0.047 3.916 3.960 0.005 0.000 0.292 129 G HA3 -0.047 3.916 3.960 0.005 0.000 0.292 129 G C 0.475 175.351 174.900 -0.039 0.000 1.040 129 G CA -0.062 45.027 45.100 -0.019 0.000 0.942 129 G HN 0.988 nan 8.290 nan 0.000 0.506 130 G N -1.375 107.390 108.800 -0.060 0.000 2.553 130 G HA2 0.618 4.581 3.960 0.005 0.000 0.278 130 G HA3 0.618 4.581 3.960 0.005 0.000 0.278 130 G C -0.077 174.743 174.900 -0.133 0.000 1.349 130 G CA -0.396 44.658 45.100 -0.078 0.000 1.037 130 G HN 1.101 nan 8.290 nan 0.000 0.508 131 L N -0.263 120.880 121.223 -0.133 0.000 2.381 131 L HA 0.714 5.057 4.340 0.005 0.000 0.274 131 L C -0.079 176.670 176.870 -0.201 0.000 0.988 131 L CA -0.870 53.881 54.840 -0.148 0.000 0.824 131 L CB 1.771 43.809 42.059 -0.036 0.000 1.263 131 L HN 0.590 nan 8.230 nan 0.000 0.410 132 A N 6.337 128.970 122.820 -0.310 0.000 2.258 132 A HA 0.566 4.888 4.320 0.005 0.000 0.316 132 A C -1.159 176.392 177.584 -0.056 0.000 1.279 132 A CA -0.465 51.436 52.037 -0.228 0.000 0.876 132 A CB 0.897 19.693 19.000 -0.340 0.000 1.170 132 A HN 0.765 nan 8.150 nan 0.000 0.520 133 L N 4.131 125.305 121.223 -0.082 0.000 2.296 133 L HA 0.718 5.061 4.340 0.005 0.000 0.286 133 L C -1.285 175.537 176.870 -0.080 0.000 1.023 133 L CA -0.615 54.146 54.840 -0.132 0.000 0.812 133 L CB 1.543 43.382 42.059 -0.367 0.000 1.223 133 L HN 0.404 nan 8.230 nan 0.000 0.421 134 V N 3.309 123.216 119.914 -0.011 0.000 2.409 134 V HA 0.318 4.441 4.120 0.005 0.000 0.291 134 V C 0.061 176.154 176.094 -0.002 0.000 1.020 134 V CA -0.529 61.788 62.300 0.029 0.000 0.848 134 V CB 1.771 33.664 31.823 0.116 0.000 0.990 134 V HN 0.779 nan 8.190 nan 0.000 0.430 135 T N 3.917 118.462 114.554 -0.014 0.000 2.776 135 T HA 0.245 4.597 4.350 0.005 0.000 0.292 135 T C 1.028 175.749 174.700 0.034 0.000 0.921 135 T CA 0.182 62.274 62.100 -0.013 0.000 1.038 135 T CB 0.635 69.488 68.868 -0.025 0.000 0.910 135 T HN 0.982 nan 8.240 nan 0.000 0.536 136 T N 0.650 115.229 114.554 0.041 0.000 3.244 136 T HA 0.526 4.879 4.350 0.005 0.000 0.186 136 T C 0.652 175.376 174.700 0.040 0.000 0.768 136 T CA -0.061 62.071 62.100 0.052 0.000 2.211 136 T CB 0.222 69.118 68.868 0.048 0.000 2.114 136 T HN 0.550 nan 8.240 nan 0.000 0.420 137 S N 0.049 115.764 115.700 0.025 0.000 2.683 137 S HA 0.232 4.705 4.470 0.005 0.000 0.278 137 S C -0.436 174.178 174.600 0.023 0.000 1.059 137 S CA 0.217 58.435 58.200 0.029 0.000 0.847 137 S CB 1.074 64.300 63.200 0.043 0.000 1.078 137 S HN 0.750 nan 8.310 nan 0.000 0.456 138 D N 1.699 122.120 120.400 0.034 0.000 2.221 138 D HA -0.123 4.520 4.640 0.005 0.000 0.204 138 D C 1.683 178.007 176.300 0.040 0.000 0.982 138 D CA 1.857 55.875 54.000 0.030 0.000 0.857 138 D CB -0.784 40.029 40.800 0.022 0.000 0.934 138 D HN 0.718 nan 8.370 nan 0.000 0.475 139 V N -0.560 119.393 119.914 0.066 0.000 3.636 139 V HA 0.075 4.197 4.120 0.005 0.000 0.279 139 V C 2.009 178.180 176.094 0.127 0.000 1.263 139 V CA 0.774 63.144 62.300 0.117 0.000 1.182 139 V CB -0.980 30.925 31.823 0.137 0.000 0.955 139 V HN 0.228 nan 8.190 nan 0.000 0.443 140 S N 0.312 116.003 115.700 -0.014 0.000 2.507 140 S HA 0.275 4.748 4.470 0.005 0.000 0.235 140 S C 1.379 175.586 174.600 -0.656 0.000 0.988 140 S CA 0.865 58.972 58.200 -0.155 0.000 0.944 140 S CB -0.024 63.108 63.200 -0.113 0.000 0.762 140 S HN 1.302 nan 8.310 nan 0.000 0.526 141 A N 0.930 123.490 122.820 -0.433 0.000 2.592 141 A HA 0.545 4.868 4.320 0.005 0.000 0.290 141 A C 0.339 177.859 177.584 -0.106 0.000 0.998 141 A CA -0.756 50.914 52.037 -0.613 0.000 0.983 141 A CB 0.424 19.200 19.000 -0.373 0.000 1.240 141 A HN 0.649 nan 8.150 nan 0.000 0.535 142 R N -1.263 119.396 120.500 0.265 0.000 2.766 142 R HA 0.842 5.185 4.340 0.005 0.000 0.270 142 R C -1.865 174.709 176.300 0.455 0.000 1.035 142 R CA -0.834 55.496 56.100 0.383 0.000 0.911 142 R CB 0.692 31.111 30.300 0.199 0.000 1.243 142 R HN 0.051 nan 8.270 nan 0.000 0.460 143 L N 1.546 122.932 121.223 0.270 0.000 2.342 143 L HA 0.692 5.035 4.340 0.005 0.000 0.271 143 L C -0.318 176.627 176.870 0.126 0.000 1.008 143 L CA -1.130 53.800 54.840 0.150 0.000 0.818 143 L CB 2.005 44.100 42.059 0.060 0.000 1.296 143 L HN 0.640 nan 8.230 nan 0.000 0.427 144 I N -0.660 119.986 120.570 0.127 0.000 2.686 144 I HA 0.614 4.787 4.170 0.005 0.000 0.295 144 I C -2.586 173.600 176.117 0.115 0.000 1.114 144 I CA -2.253 59.131 61.300 0.140 0.000 1.038 144 I CB 2.020 40.149 38.000 0.214 0.000 1.238 144 I HN 0.284 nan 8.210 nan 0.000 0.420 145 P HA 0.085 nan 4.420 nan 0.000 0.267 145 P C -0.786 176.572 177.300 0.098 0.000 1.200 145 P CA 0.645 63.704 63.100 -0.068 0.000 0.772 145 P CB 0.070 31.663 31.700 -0.178 0.000 0.855 146 Y N -0.403 119.959 120.300 0.102 0.000 4.929 146 Y HA -0.218 4.334 4.550 0.005 0.000 0.253 146 Y C 1.721 177.766 175.900 0.241 0.000 0.946 146 Y CA 1.464 59.654 58.100 0.150 0.000 1.905 146 Y CB -2.513 36.053 38.460 0.176 0.000 1.400 146 Y HN 0.576 nan 8.280 nan 0.000 0.531 147 G N -0.357 108.651 108.800 0.347 0.000 3.233 147 G HA2 0.354 4.317 3.960 0.005 0.000 0.234 147 G HA3 0.354 4.317 3.960 0.005 0.000 0.234 147 G C 1.527 176.501 174.900 0.123 0.000 1.137 147 G CA 0.387 45.723 45.100 0.394 0.000 0.763 147 G HN 0.676 nan 8.290 nan 0.000 0.549 148 G N 1.474 110.270 108.800 -0.005 0.000 2.529 148 G HA2 -0.134 3.829 3.960 0.005 0.000 0.219 148 G HA3 -0.134 3.829 3.960 0.005 0.000 0.219 148 G C 1.712 176.474 174.900 -0.229 0.000 1.177 148 G CA 1.474 46.502 45.100 -0.120 0.000 0.773 148 G HN 0.492 nan 8.290 nan 0.000 0.573 149 G N -0.281 108.263 108.800 -0.428 0.000 2.414 149 G HA2 -0.209 3.754 3.960 0.005 0.000 0.215 149 G HA3 -0.209 3.754 3.960 0.005 0.000 0.215 149 G C 1.656 176.401 174.900 -0.258 0.000 1.188 149 G CA 1.234 45.835 45.100 -0.832 0.000 0.783 149 G HN 0.455 nan 8.290 nan 0.000 0.537 150 Y N 1.498 121.622 120.300 -0.293 0.000 2.070 150 Y HA -0.167 4.386 4.550 0.006 0.000 0.280 150 Y C 2.793 178.707 175.900 0.024 0.000 1.148 150 Y CA 1.821 59.830 58.100 -0.152 0.000 1.125 150 Y CB -0.715 37.539 38.460 -0.344 0.000 0.975 150 Y HN 0.025 nan 8.280 nan 0.000 0.492 151 V N 0.776 120.581 119.914 -0.182 0.000 2.287 151 V HA -0.344 3.779 4.120 0.005 0.000 0.248 151 V C 2.771 178.814 176.094 -0.085 0.000 1.053 151 V CA 2.395 64.582 62.300 -0.188 0.000 1.027 151 V CB -1.409 30.367 31.823 -0.078 0.000 0.646 151 V HN 0.694 nan 8.190 nan 0.000 0.447 152 S N 1.044 116.681 115.700 -0.105 0.000 2.383 152 S HA -0.275 4.198 4.470 0.005 0.000 0.229 152 S C 2.095 176.758 174.600 0.106 0.000 1.030 152 S CA 2.165 60.343 58.200 -0.036 0.000 1.002 152 S CB -1.087 62.148 63.200 0.058 0.000 0.829 152 S HN 0.783 nan 8.310 nan 0.000 0.467 153 T N -0.415 114.212 114.554 0.122 0.000 2.867 153 T HA 0.083 4.436 4.350 0.005 0.000 0.268 153 T C 1.789 176.563 174.700 0.123 0.000 1.057 153 T CA 0.765 62.949 62.100 0.140 0.000 1.136 153 T CB -0.297 68.671 68.868 0.168 0.000 0.874 153 T HN 0.236 nan 8.240 nan 0.000 0.466 154 K N 0.161 120.611 120.400 0.083 0.000 2.116 154 K HA 0.041 4.364 4.320 0.005 0.000 0.203 154 K C 1.869 178.574 176.600 0.175 0.000 1.052 154 K CA 0.660 56.996 56.287 0.081 0.000 0.952 154 K CB -0.494 31.974 32.500 -0.054 0.000 0.729 154 K HN 0.485 nan 8.250 nan 0.000 0.446 155 W N 1.571 122.847 121.300 -0.041 0.000 2.338 155 W HA -0.116 4.547 4.660 0.005 0.000 0.304 155 W C 2.451 178.968 176.519 -0.004 0.000 1.212 155 W CA 1.518 58.854 57.345 -0.016 0.000 1.264 155 W CB -0.928 28.525 29.460 -0.012 0.000 1.142 155 W HN 0.116 nan 8.180 nan 0.000 0.512 156 A N 0.132 123.094 122.820 0.237 0.000 1.902 156 A HA -0.056 4.266 4.320 0.005 0.000 0.217 156 A C 2.140 179.780 177.584 0.093 0.000 1.181 156 A CA 2.641 54.754 52.037 0.126 0.000 0.623 156 A CB -1.272 17.781 19.000 0.088 0.000 0.818 156 A HN 0.174 nan 8.150 nan 0.000 0.443 157 A N -0.346 122.540 122.820 0.110 0.000 1.933 157 A HA -0.151 4.172 4.320 0.005 0.000 0.218 157 A C 2.235 179.876 177.584 0.094 0.000 1.175 157 A CA 1.717 53.822 52.037 0.114 0.000 0.628 157 A CB -0.492 18.580 19.000 0.121 0.000 0.814 157 A HN 0.583 nan 8.150 nan 0.000 0.444 158 R N -0.269 120.264 120.500 0.056 0.000 2.073 158 R HA -0.112 4.231 4.340 0.005 0.000 0.234 158 R C 2.273 178.579 176.300 0.010 0.000 1.134 158 R CA 1.565 57.674 56.100 0.015 0.000 0.952 158 R CB -0.445 29.813 30.300 -0.070 0.000 0.850 158 R HN 0.411 nan 8.270 nan 0.000 0.433 159 A N 1.119 123.944 122.820 0.009 0.000 1.902 159 A HA -0.170 4.153 4.320 0.005 0.000 0.217 159 A C 2.092 179.665 177.584 -0.017 0.000 1.181 159 A CA 1.353 53.386 52.037 -0.008 0.000 0.623 159 A CB -0.619 18.383 19.000 0.003 0.000 0.818 159 A HN 0.423 nan 8.150 nan 0.000 0.443 160 L N -0.212 121.019 121.223 0.012 0.000 2.017 160 L HA -0.131 4.212 4.340 0.005 0.000 0.208 160 L C 2.416 179.343 176.870 0.096 0.000 1.073 160 L CA 1.905 56.756 54.840 0.018 0.000 0.745 160 L CB -0.339 41.788 42.059 0.115 0.000 0.894 160 L HN 0.164 nan 8.230 nan 0.000 0.432 161 V N -0.160 119.840 119.914 0.142 0.000 2.343 161 V HA -0.275 3.847 4.120 0.005 0.000 0.247 161 V C 2.685 178.759 176.094 -0.033 0.000 1.051 161 V CA 2.110 64.489 62.300 0.132 0.000 1.036 161 V CB -0.697 31.220 31.823 0.156 0.000 0.654 161 V HN 0.446 nan 8.190 nan 0.000 0.451 162 R N -0.447 120.043 120.500 -0.017 0.000 2.115 162 R HA -0.111 4.232 4.340 0.005 0.000 0.230 162 R C 2.370 178.618 176.300 -0.086 0.000 1.111 162 R CA 1.772 57.847 56.100 -0.043 0.000 0.976 162 R CB -0.570 29.716 30.300 -0.025 0.000 0.870 162 R HN 0.504 nan 8.270 nan 0.000 0.445 163 T N 0.725 115.216 114.554 -0.105 0.000 2.777 163 T HA -0.085 4.268 4.350 0.005 0.000 0.266 163 T C 1.376 175.962 174.700 -0.189 0.000 1.040 163 T CA 1.064 63.077 62.100 -0.145 0.000 1.141 163 T CB -0.250 68.507 68.868 -0.185 0.000 0.868 163 T HN 0.048 nan 8.240 nan 0.000 0.444 164 F N 1.684 121.458 119.950 -0.293 0.000 2.120 164 F HA -0.154 4.376 4.527 0.004 0.000 0.300 164 F C 2.685 178.091 175.800 -0.657 0.000 1.095 164 F CA 1.303 59.006 58.000 -0.495 0.000 1.249 164 F CB -0.669 37.842 39.000 -0.815 0.000 0.995 164 F HN 0.110 nan 8.300 nan 0.000 0.480 165 Q N 0.948 120.439 119.800 -0.515 0.000 2.050 165 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 165 Q C 2.103 178.124 176.000 0.034 0.000 0.980 165 Q CA 2.263 57.973 55.803 -0.154 0.000 0.840 165 Q CB -0.633 28.112 28.738 0.011 0.000 0.898 165 Q HN 0.627 nan 8.270 nan 0.000 0.424 166 I N -2.386 118.177 120.570 -0.012 0.000 2.614 166 I HA -0.069 4.104 4.170 0.005 0.000 0.258 166 I C 1.285 177.420 176.117 0.030 0.000 1.189 166 I CA 1.421 62.730 61.300 0.015 0.000 1.462 166 I CB -0.311 37.685 38.000 -0.007 0.000 1.092 166 I HN 0.109 nan 8.210 nan 0.000 0.442 167 E N 1.284 121.499 120.200 0.026 0.000 2.385 167 E HA 0.088 4.441 4.350 0.005 0.000 0.194 167 E C -0.106 176.567 176.600 0.122 0.000 1.013 167 E CA 0.192 56.626 56.400 0.056 0.000 0.866 167 E CB 0.147 29.864 29.700 0.029 0.000 0.832 167 E HN 0.586 nan 8.360 nan 0.000 0.500 168 N N 0.996 119.803 118.700 0.179 0.000 2.752 168 N HA 0.096 4.839 4.740 0.005 0.000 0.260 168 N C -2.381 173.285 175.510 0.261 0.000 1.562 168 N CA -0.808 52.393 53.050 0.251 0.000 0.788 168 N CB 1.463 40.189 38.487 0.399 0.000 1.192 168 N HN 0.027 nan 8.380 nan 0.000 0.503 169 P HA -0.045 nan 4.420 nan 0.000 0.237 169 P C 0.417 177.787 177.300 0.118 0.000 1.178 169 P CA 0.858 64.042 63.100 0.140 0.000 0.766 169 P CB 0.232 31.987 31.700 0.091 0.000 0.876 170 D N -0.974 119.495 120.400 0.114 0.000 2.340 170 D HA 0.028 4.670 4.640 0.005 0.000 0.220 170 D C 0.486 176.819 176.300 0.055 0.000 1.039 170 D CA -0.102 53.942 54.000 0.075 0.000 0.866 170 D CB -0.290 40.548 40.800 0.064 0.000 0.913 170 D HN 0.018 nan 8.370 nan 0.000 0.523 171 V N 0.235 120.200 119.914 0.084 0.000 2.769 171 V HA 0.413 4.536 4.120 0.005 0.000 0.312 171 V C 0.014 176.056 176.094 -0.086 0.000 1.061 171 V CA -1.107 61.160 62.300 -0.056 0.000 0.931 171 V CB 2.338 34.074 31.823 -0.145 0.000 1.010 171 V HN -0.124 nan 8.190 nan 0.000 0.433 172 R N 2.554 122.922 120.500 -0.220 0.000 2.265 172 R HA 0.587 4.930 4.340 0.005 0.000 0.319 172 R C -1.554 174.574 176.300 -0.285 0.000 1.006 172 R CA -0.129 55.901 56.100 -0.117 0.000 0.880 172 R CB 1.028 31.297 30.300 -0.052 0.000 1.077 172 R HN 0.515 nan 8.270 nan 0.000 0.454 173 F N 3.252 123.253 119.950 0.085 0.000 2.444 173 F HA 0.374 4.904 4.527 0.004 0.000 0.342 173 F C -0.277 175.626 175.800 0.172 0.000 1.121 173 F CA -0.721 57.349 58.000 0.116 0.000 0.997 173 F CB 1.311 40.379 39.000 0.113 0.000 1.130 173 F HN 0.402 nan 8.300 nan 0.000 0.454 174 F N 3.940 123.978 119.950 0.147 0.000 2.445 174 F HA 0.327 4.857 4.527 0.005 0.000 0.348 174 F C -0.295 175.555 175.800 0.083 0.000 1.125 174 F CA -0.652 57.395 58.000 0.079 0.000 0.983 174 F CB 0.740 39.752 39.000 0.020 0.000 1.198 174 F HN 0.491 nan 8.300 nan 0.000 0.436 175 E N 6.917 127.428 120.200 0.518 0.000 2.105 175 E HA 0.178 4.531 4.350 0.005 0.000 0.285 175 E C -1.524 175.292 176.600 0.360 0.000 1.055 175 E CA -0.820 55.769 56.400 0.316 0.000 0.843 175 E CB 1.305 31.112 29.700 0.178 0.000 1.067 175 E HN 0.641 nan 8.360 nan 0.000 0.398 176 L N 5.681 126.998 121.223 0.158 0.000 2.257 176 L HA 0.317 4.660 4.340 0.005 0.000 0.290 176 L C -0.640 176.266 176.870 0.061 0.000 1.044 176 L CA -0.099 54.792 54.840 0.085 0.000 0.810 176 L CB 0.717 42.675 42.059 -0.168 0.000 1.193 176 L HN 0.469 nan 8.230 nan 0.000 0.425 177 R N 6.076 126.624 120.500 0.081 0.000 2.587 177 R HA 0.383 4.726 4.340 0.005 0.000 0.283 177 R C -2.451 173.870 176.300 0.034 0.000 1.472 177 R CA -1.673 54.456 56.100 0.048 0.000 1.578 177 R CB 0.605 30.934 30.300 0.048 0.000 1.130 177 R HN 0.462 nan 8.270 nan 0.000 0.602 178 P HA 0.108 nan 4.420 nan 0.000 0.278 178 P C 0.420 177.718 177.300 -0.003 0.000 1.238 178 P CA -0.137 62.963 63.100 0.001 0.000 0.794 178 P CB 1.141 32.829 31.700 -0.021 0.000 0.955 179 G N 1.292 110.088 108.800 -0.007 0.000 2.468 179 G HA2 0.399 4.362 3.960 0.005 0.000 0.264 179 G HA3 0.399 4.362 3.960 0.005 0.000 0.264 179 G C -0.383 174.499 174.900 -0.030 0.000 1.460 179 G CA -0.304 44.786 45.100 -0.017 0.000 1.060 179 G HN 0.635 nan 8.290 nan 0.000 0.543 180 A N -1.550 121.241 122.820 -0.049 0.000 2.511 180 A HA 0.480 4.802 4.320 0.005 0.000 0.242 180 A C -0.157 177.479 177.584 0.087 0.000 1.069 180 A CA 0.106 52.128 52.037 -0.025 0.000 0.763 180 A CB 0.121 19.010 19.000 -0.185 0.000 1.001 180 A HN 0.901 nan 8.150 nan 0.000 0.498 181 V N 2.274 122.284 119.914 0.160 0.000 2.789 181 V HA 0.258 4.381 4.120 0.005 0.000 0.311 181 V C -0.404 175.782 176.094 0.153 0.000 1.073 181 V CA -0.724 61.666 62.300 0.152 0.000 0.921 181 V CB 2.075 33.914 31.823 0.026 0.000 1.009 181 V HN 0.950 nan 8.190 nan 0.000 0.426 182 D N 3.413 123.836 120.400 0.039 0.000 2.455 182 D HA 0.406 5.049 4.640 0.005 0.000 0.234 182 D C 0.439 176.643 176.300 -0.160 0.000 1.224 182 D CA 0.404 54.279 54.000 -0.209 0.000 0.999 182 D CB 0.275 40.938 40.800 -0.228 0.000 1.072 182 D HN 0.883 nan 8.370 nan 0.000 0.514 183 T N -0.310 114.166 114.554 -0.130 0.000 2.550 183 T HA 0.242 4.595 4.350 0.005 0.000 0.256 183 T C 0.708 175.305 174.700 -0.172 0.000 0.866 183 T CA -0.540 61.507 62.100 -0.089 0.000 1.163 183 T CB 0.002 68.924 68.868 0.088 0.000 1.460 183 T HN 0.153 nan 8.240 nan 0.000 0.498 184 Y N -0.570 119.753 120.300 0.039 0.000 2.466 184 Y HA 0.431 4.984 4.550 0.005 0.000 0.272 184 Y C 0.766 176.696 175.900 0.050 0.000 1.169 184 Y CA -1.085 57.028 58.100 0.021 0.000 1.285 184 Y CB -0.126 38.337 38.460 0.005 0.000 1.078 184 Y HN 0.523 nan 8.280 nan 0.000 0.523 185 F N 1.406 121.404 119.950 0.080 0.000 2.629 185 F HA 0.275 4.805 4.527 0.005 0.000 0.377 185 F C 1.370 177.181 175.800 0.018 0.000 1.101 185 F CA 1.093 59.118 58.000 0.042 0.000 1.301 185 F CB 0.465 39.491 39.000 0.043 0.000 1.062 185 F HN 0.295 nan 8.300 nan 0.000 0.583 186 G N 3.174 111.539 108.800 -0.725 0.000 2.160 186 G HA2 0.011 3.974 3.960 0.005 0.000 0.251 186 G HA3 0.011 3.974 3.960 0.005 0.000 0.251 186 G C 0.905 175.708 174.900 -0.161 0.000 1.008 186 G CA 0.536 45.372 45.100 -0.440 0.000 0.724 186 G HN 2.284 nan 8.290 nan 0.000 0.514 187 G N -1.805 106.922 108.800 -0.123 0.000 2.160 187 G HA2 0.047 4.010 3.960 0.005 0.000 0.244 187 G HA3 0.047 4.010 3.960 0.005 0.000 0.244 187 G C 0.565 175.464 174.900 -0.001 0.000 1.022 187 G CA 1.417 46.501 45.100 -0.027 0.000 0.741 187 G HN 1.953 nan 8.290 nan 0.000 0.508 188 S N -0.915 114.782 115.700 -0.004 0.000 2.677 188 S HA 0.877 5.350 4.470 0.005 0.000 0.290 188 S C 0.189 174.747 174.600 -0.070 0.000 1.124 188 S CA -0.093 58.079 58.200 -0.045 0.000 1.017 188 S CB 1.084 64.236 63.200 -0.081 0.000 1.215 188 S HN 0.418 nan 8.310 nan 0.000 0.524 189 K N 0.794 121.067 120.400 -0.213 0.000 2.508 189 K HA 0.467 4.790 4.320 0.005 0.000 0.260 189 K C -2.935 173.367 176.600 -0.498 0.000 0.949 189 K CA -2.024 53.998 56.287 -0.441 0.000 0.834 189 K CB 1.763 34.126 32.500 -0.229 0.000 1.365 189 K HN 0.339 nan 8.250 nan 0.000 0.437 190 P HA 0.059 nan 4.420 nan 0.000 0.271 190 P C 0.414 177.542 177.300 -0.287 0.000 1.233 190 P CA 0.540 63.380 63.100 -0.433 0.000 0.789 190 P CB 0.473 31.935 31.700 -0.396 0.000 0.951 191 G N -0.469 108.195 108.800 -0.228 0.000 2.205 191 G HA2 -0.161 3.802 3.960 0.005 0.000 0.180 191 G HA3 -0.161 3.802 3.960 0.005 0.000 0.180 191 G C -0.182 174.615 174.900 -0.172 0.000 1.004 191 G CA -0.475 44.525 45.100 -0.166 0.000 0.670 191 G HN 0.498 nan 8.290 nan 0.000 0.496 192 K N 2.164 122.410 120.400 -0.256 0.000 2.368 192 K HA 0.417 4.740 4.320 0.005 0.000 0.282 192 K C -2.237 174.271 176.600 -0.153 0.000 1.035 192 K CA -1.294 54.832 56.287 -0.268 0.000 0.973 192 K CB 1.212 33.360 32.500 -0.586 0.000 0.957 192 K HN 0.150 nan 8.250 nan 0.000 0.474 193 P HA 0.054 nan 4.420 nan 0.000 0.275 193 P C -0.186 177.138 177.300 0.041 0.000 1.228 193 P CA -0.242 62.841 63.100 -0.030 0.000 0.786 193 P CB 0.904 32.569 31.700 -0.058 0.000 0.927 194 K N 1.399 121.811 120.400 0.020 0.000 2.127 194 K HA -0.215 4.108 4.320 0.005 0.000 0.208 194 K C 1.556 178.093 176.600 -0.105 0.000 1.047 194 K CA 1.907 58.240 56.287 0.076 0.000 0.927 194 K CB -0.194 32.382 32.500 0.126 0.000 0.716 194 K HN 0.470 nan 8.250 nan 0.000 0.450 195 E N 0.666 120.600 120.200 -0.443 0.000 2.333 195 E HA -0.118 4.235 4.350 0.005 0.000 0.198 195 E C 1.166 177.564 176.600 -0.337 0.000 1.007 195 E CA 0.876 56.760 56.400 -0.860 0.000 0.845 195 E CB 0.133 29.442 29.700 -0.651 0.000 0.766 195 E HN 0.137 nan 8.360 nan 0.000 0.507 196 K N -0.666 119.676 120.400 -0.096 0.000 2.487 196 K HA 0.159 4.482 4.320 0.005 0.000 0.192 196 K C 0.700 177.206 176.600 -0.157 0.000 1.027 196 K CA 0.742 57.019 56.287 -0.017 0.000 1.054 196 K CB 0.730 33.329 32.500 0.164 0.000 0.824 196 K HN 0.207 nan 8.250 nan 0.000 0.510 197 G N 1.325 110.047 108.800 -0.130 0.000 2.309 197 G HA2 -0.201 3.762 3.960 0.005 0.000 0.183 197 G HA3 -0.201 3.762 3.960 0.005 0.000 0.183 197 G C -0.937 173.694 174.900 -0.448 0.000 1.063 197 G CA -0.661 44.306 45.100 -0.222 0.000 0.768 197 G HN 0.178 nan 8.290 nan 0.000 0.490 198 Y N -0.633 119.698 120.300 0.052 0.000 2.391 198 Y HA 0.668 5.221 4.550 0.005 0.000 0.341 198 Y C 0.896 176.819 175.900 0.039 0.000 0.965 198 Y CA -1.079 57.034 58.100 0.021 0.000 1.067 198 Y CB 1.439 39.892 38.460 -0.011 0.000 1.199 198 Y HN 0.193 nan 8.280 nan 0.000 0.450 199 L N 3.749 125.071 121.223 0.165 0.000 2.466 199 L HA 0.313 4.656 4.340 0.005 0.000 0.257 199 L C -0.015 176.915 176.870 0.099 0.000 1.189 199 L CA -0.660 54.244 54.840 0.107 0.000 0.813 199 L CB 0.432 42.527 42.059 0.060 0.000 1.118 199 L HN 0.460 nan 8.230 nan 0.000 0.471 200 K N 1.804 122.241 120.400 0.061 0.000 2.138 200 K HA 0.292 4.615 4.320 0.005 0.000 0.263 200 K C -1.792 174.820 176.600 0.020 0.000 0.965 200 K CA -1.986 54.320 56.287 0.032 0.000 0.868 200 K CB 1.540 34.054 32.500 0.024 0.000 1.083 200 K HN 0.131 nan 8.250 nan 0.000 0.443 201 P HA -0.214 nan 4.420 nan 0.000 0.216 201 P C 0.723 178.025 177.300 0.003 0.000 1.150 201 P CA 1.412 64.515 63.100 0.005 0.000 0.843 201 P CB 0.225 31.929 31.700 0.007 0.000 0.787 202 D N 0.025 120.428 120.400 0.005 0.000 2.218 202 D HA -0.190 4.453 4.640 0.005 0.000 0.204 202 D C 1.485 177.789 176.300 0.007 0.000 0.976 202 D CA 1.244 55.247 54.000 0.004 0.000 0.853 202 D CB -0.863 39.940 40.800 0.006 0.000 0.939 202 D HN 0.268 nan 8.370 nan 0.000 0.481 203 E N 0.412 120.619 120.200 0.012 0.000 2.047 203 E HA -0.052 4.301 4.350 0.005 0.000 0.191 203 E C 2.503 179.111 176.600 0.013 0.000 0.987 203 E CA 0.656 57.066 56.400 0.016 0.000 0.799 203 E CB -0.087 29.627 29.700 0.023 0.000 0.752 203 E HN 0.329 nan 8.360 nan 0.000 0.449 204 I N 1.472 122.047 120.570 0.008 0.000 2.208 204 I HA -0.294 3.879 4.170 0.005 0.000 0.245 204 I C 2.582 178.691 176.117 -0.013 0.000 1.097 204 I CA 1.121 62.421 61.300 -0.000 0.000 1.363 204 I CB -0.346 37.648 38.000 -0.010 0.000 1.051 204 I HN 0.087 nan 8.210 nan 0.000 0.413 205 A N 0.293 123.102 122.820 -0.018 0.000 1.930 205 A HA -0.241 4.082 4.320 0.005 0.000 0.217 205 A C 2.210 179.784 177.584 -0.017 0.000 1.175 205 A CA 1.916 53.934 52.037 -0.030 0.000 0.627 205 A CB -0.477 18.507 19.000 -0.028 0.000 0.815 205 A HN 0.427 nan 8.150 nan 0.000 0.443 206 E N 0.532 120.732 120.200 -0.000 0.000 2.072 206 E HA -0.038 4.315 4.350 0.005 0.000 0.191 206 E C 1.964 178.577 176.600 0.021 0.000 0.985 206 E CA 1.565 57.972 56.400 0.010 0.000 0.801 206 E CB -0.509 29.200 29.700 0.014 0.000 0.750 206 E HN 0.437 nan 8.360 nan 0.000 0.452 207 A N 0.207 123.043 122.820 0.026 0.000 1.883 207 A HA -0.156 4.167 4.320 0.005 0.000 0.217 207 A C 2.530 180.156 177.584 0.071 0.000 1.186 207 A CA 1.797 53.863 52.037 0.049 0.000 0.624 207 A CB -0.905 18.129 19.000 0.057 0.000 0.822 207 A HN 0.203 nan 8.150 nan 0.000 0.444 208 V N 0.159 120.094 119.914 0.035 0.000 2.295 208 V HA -0.260 3.862 4.120 0.005 0.000 0.246 208 V C 2.691 178.800 176.094 0.026 0.000 1.049 208 V CA 2.290 64.599 62.300 0.015 0.000 1.024 208 V CB -0.810 30.946 31.823 -0.112 0.000 0.648 208 V HN 0.663 nan 8.190 nan 0.000 0.447 209 R N -0.641 119.860 120.500 0.001 0.000 2.083 209 R HA -0.226 4.117 4.340 0.005 0.000 0.237 209 R C 2.386 178.716 176.300 0.050 0.000 1.137 209 R CA 2.270 58.377 56.100 0.010 0.000 0.951 209 R CB -0.810 29.496 30.300 0.010 0.000 0.851 209 R HN 0.560 nan 8.270 nan 0.000 0.434 210 C N 0.538 119.869 119.300 0.050 0.000 2.450 210 C HA 0.078 4.541 4.460 0.005 0.000 0.279 210 C C 2.632 177.660 174.990 0.063 0.000 1.335 210 C CA 0.294 59.344 59.018 0.052 0.000 1.749 210 C CB -1.012 26.752 27.740 0.040 0.000 1.963 210 C HN 0.523 nan 8.230 nan 0.000 0.501 211 L N -0.042 121.233 121.223 0.086 0.000 2.093 211 L HA -0.090 4.253 4.340 0.005 0.000 0.208 211 L C 2.168 179.104 176.870 0.110 0.000 1.085 211 L CA 0.882 55.783 54.840 0.101 0.000 0.755 211 L CB -0.510 41.653 42.059 0.172 0.000 0.904 211 L HN 0.250 nan 8.230 nan 0.000 0.435 212 L N -0.371 120.924 121.223 0.121 0.000 2.456 212 L HA -0.109 4.234 4.340 0.005 0.000 0.224 212 L C 2.207 179.146 176.870 0.116 0.000 1.148 212 L CA 1.320 56.230 54.840 0.116 0.000 0.825 212 L CB -0.670 41.434 42.059 0.074 0.000 0.937 212 L HN 0.057 nan 8.230 nan 0.000 0.450 213 K N -0.420 120.035 120.400 0.092 0.000 2.418 213 K HA 0.149 4.472 4.320 0.005 0.000 0.195 213 K C 0.650 177.277 176.600 0.045 0.000 1.035 213 K CA 0.084 56.413 56.287 0.070 0.000 1.003 213 K CB -0.150 32.383 32.500 0.056 0.000 0.793 213 K HN 0.248 nan 8.250 nan 0.000 0.494 214 L N 2.209 123.457 121.223 0.042 0.000 2.483 214 L HA 0.029 4.371 4.340 0.005 0.000 0.275 214 L C -1.830 175.052 176.870 0.019 0.000 1.220 214 L CA -1.575 53.278 54.840 0.022 0.000 0.833 214 L CB -0.325 41.741 42.059 0.013 0.000 1.102 214 L HN -0.078 nan 8.230 nan 0.000 0.490 215 P HA -0.047 nan 4.420 nan 0.000 0.268 215 P C 0.154 177.457 177.300 0.005 0.000 1.208 215 P CA -0.121 62.981 63.100 0.004 0.000 0.777 215 P CB 0.465 32.165 31.700 -0.001 0.000 0.875 216 K N 1.795 122.197 120.400 0.003 0.000 2.281 216 K HA -0.204 4.119 4.320 0.005 0.000 0.203 216 K C 0.812 177.412 176.600 -0.000 0.000 1.046 216 K CA 1.987 58.276 56.287 0.002 0.000 0.938 216 K CB -0.298 32.200 32.500 -0.002 0.000 0.737 216 K HN 0.543 nan 8.250 nan 0.000 0.458 217 D N -0.868 119.531 120.400 -0.001 0.000 2.349 217 D HA -0.030 4.613 4.640 0.005 0.000 0.224 217 D C -0.067 176.230 176.300 -0.004 0.000 1.029 217 D CA -0.028 53.971 54.000 -0.002 0.000 0.879 217 D CB 0.327 41.126 40.800 -0.002 0.000 0.906 217 D HN -0.141 nan 8.370 nan 0.000 0.528 218 V N 0.801 120.711 119.914 -0.007 0.000 2.407 218 V HA 0.280 4.403 4.120 0.005 0.000 0.278 218 V C 0.134 176.215 176.094 -0.023 0.000 1.037 218 V CA -0.876 61.414 62.300 -0.017 0.000 0.900 218 V CB 1.233 33.044 31.823 -0.020 0.000 0.983 218 V HN 0.140 nan 8.190 nan 0.000 0.459 219 R N 4.059 124.539 120.500 -0.033 0.000 2.287 219 R HA 0.497 4.840 4.340 0.005 0.000 0.316 219 R C -1.223 175.017 176.300 -0.101 0.000 1.050 219 R CA -0.426 55.650 56.100 -0.039 0.000 0.983 219 R CB 1.213 31.511 30.300 -0.004 0.000 1.140 219 R HN 0.592 nan 8.270 nan 0.000 0.528 220 V N 5.241 125.040 119.914 -0.191 0.000 2.439 220 V HA 0.039 4.162 4.120 0.005 0.000 0.271 220 V C 0.826 176.634 176.094 -0.476 0.000 1.040 220 V CA 0.411 62.459 62.300 -0.419 0.000 1.002 220 V CB 1.232 32.627 31.823 -0.713 0.000 1.000 220 V HN 0.875 nan 8.190 nan 0.000 0.477 221 E N 3.158 123.173 120.200 -0.307 0.000 2.340 221 E HA 0.172 4.525 4.350 0.005 0.000 0.198 221 E C 0.502 177.051 176.600 -0.085 0.000 0.961 221 E CA 0.188 56.515 56.400 -0.121 0.000 0.905 221 E CB 0.977 30.656 29.700 -0.036 0.000 0.884 221 E HN 0.776 nan 8.360 nan 0.000 0.491 222 E N 0.707 120.798 120.200 -0.181 0.000 2.347 222 E HA 0.349 4.702 4.350 0.005 0.000 0.285 222 E C -2.134 174.440 176.600 -0.044 0.000 0.925 222 E CA -0.540 55.843 56.400 -0.028 0.000 0.779 222 E CB 1.727 31.422 29.700 -0.007 0.000 1.233 222 E HN -0.069 nan 8.360 nan 0.000 0.414 223 L N 5.046 126.346 121.223 0.129 0.000 2.439 223 L HA 0.578 4.921 4.340 0.005 0.000 0.270 223 L C -1.709 175.238 176.870 0.129 0.000 0.972 223 L CA -0.318 54.602 54.840 0.134 0.000 0.836 223 L CB 1.624 43.845 42.059 0.269 0.000 1.255 223 L HN 0.756 nan 8.230 nan 0.000 0.404 224 M N 7.195 126.842 119.600 0.078 0.000 2.243 224 M HA 0.729 5.212 4.480 0.005 0.000 0.324 224 M C -1.898 174.436 176.300 0.056 0.000 1.031 224 M CA -0.677 54.663 55.300 0.067 0.000 0.949 224 M CB 1.319 33.957 32.600 0.063 0.000 1.615 224 M HN 0.710 nan 8.290 nan 0.000 0.430 225 L N 2.289 123.538 121.223 0.044 0.000 2.466 225 L HA 0.797 5.140 4.340 0.005 0.000 0.258 225 L C -1.710 175.167 176.870 0.012 0.000 0.973 225 L CA -0.922 53.935 54.840 0.030 0.000 0.826 225 L CB 2.415 44.494 42.059 0.034 0.000 1.372 225 L HN 0.791 nan 8.230 nan 0.000 0.409 226 R N 0.795 121.294 120.500 -0.002 0.000 2.781 226 R HA 0.515 4.858 4.340 0.005 0.000 0.269 226 R C -0.954 175.331 176.300 -0.025 0.000 1.025 226 R CA -0.967 55.121 56.100 -0.019 0.000 0.914 226 R CB 2.107 32.381 30.300 -0.043 0.000 1.236 226 R HN 0.779 nan 8.270 nan 0.000 0.465 227 S N 0.189 115.876 115.700 -0.023 0.000 2.562 227 S HA 0.025 4.497 4.470 0.005 0.000 0.281 227 S C 1.517 176.059 174.600 -0.098 0.000 1.333 227 S CA -0.439 57.750 58.200 -0.019 0.000 1.052 227 S CB 0.964 64.199 63.200 0.058 0.000 0.884 227 S HN 0.509 nan 8.310 nan 0.000 0.506 228 V N 3.713 123.495 119.914 -0.219 0.000 2.828 228 V HA -0.076 4.047 4.120 0.005 0.000 0.260 228 V C 1.182 177.052 176.094 -0.372 0.000 1.101 228 V CA 1.338 63.438 62.300 -0.334 0.000 1.123 228 V CB -1.539 30.004 31.823 -0.466 0.000 0.704 228 V HN 0.936 nan 8.190 nan 0.000 0.493 229 Y N 0.589 120.863 120.300 -0.044 0.000 2.511 229 Y HA 0.327 4.880 4.550 0.005 0.000 0.279 229 Y C 1.610 177.455 175.900 -0.092 0.000 1.157 229 Y CA -0.054 58.012 58.100 -0.057 0.000 1.300 229 Y CB -0.174 38.257 38.460 -0.048 0.000 1.052 229 Y HN 0.391 nan 8.280 nan 0.000 0.529 230 Q N 1.797 121.591 119.800 -0.009 0.000 2.274 230 Q HA 0.178 4.521 4.340 0.005 0.000 0.256 230 Q C 0.108 176.064 176.000 -0.074 0.000 0.927 230 Q CA -0.749 55.013 55.803 -0.068 0.000 0.939 230 Q CB 0.767 29.444 28.738 -0.101 0.000 1.201 230 Q HN 0.206 nan 8.270 nan 0.000 0.426 231 R N 5.055 125.513 120.500 -0.069 0.000 2.538 231 R HA 0.080 4.423 4.340 0.005 0.000 0.282 231 R C -2.066 174.162 176.300 -0.120 0.000 1.009 231 R CA -0.941 55.116 56.100 -0.071 0.000 1.063 231 R CB 0.356 30.623 30.300 -0.054 0.000 0.945 231 R HN 0.460 nan 8.270 nan 0.000 0.414 232 P HA 0.122 nan 4.420 nan 0.000 0.277 232 P C -1.390 175.682 177.300 -0.381 0.000 1.354 232 P CA 0.197 63.145 63.100 -0.253 0.000 0.891 232 P CB 0.723 32.356 31.700 -0.112 0.000 1.058 233 E N 2.691 122.582 120.200 -0.515 0.000 2.256 233 E HA 0.481 4.833 4.350 0.005 0.000 0.267 233 E C -0.780 175.452 176.600 -0.614 0.000 0.892 233 E CA -0.581 55.581 56.400 -0.397 0.000 0.775 233 E CB 1.527 31.133 29.700 -0.158 0.000 1.207 233 E HN 0.344 nan 8.360 nan 0.000 0.420 234 Y N 0.000 120.321 120.300 0.035 0.000 2.660 234 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 234 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 234 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 234 Y HN 0.000 nan 8.280 nan 0.000 0.758