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 1wk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRIRRAGLED LPGVARVLVD TWRATYRGVV PEAFLEGLSY EGQAERWAQR DATA SEQUENCE LKTPTWPGRL FVAESESGEV VGFAAFGPDR ASGFPGYTAE LWAIYVLPTW DATA SEQUENCE QRKGLGRALF HEGARLLQAE GYGRXLVWVL KENPKGRGFY EHLGGVLLGE DATA SEQUENCE REIELGGAKL WEVAYGFDLG GHKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.341 62.300 0.068 0.000 1.235 1 V CB 0.000 31.840 31.823 0.029 0.000 1.184 2 R N 0.611 121.126 120.500 0.025 0.000 2.387 2 R HA 0.799 5.178 4.340 0.065 0.000 0.314 2 R C -1.766 174.555 176.300 0.035 0.000 0.958 2 R CA -0.636 55.481 56.100 0.029 0.000 0.846 2 R CB 1.463 31.775 30.300 0.020 0.000 1.147 2 R HN 0.710 nan 8.270 nan 0.000 0.447 3 I N 5.368 125.976 120.570 0.063 0.000 2.331 3 I HA 0.413 4.621 4.170 0.065 0.000 0.292 3 I C 0.163 176.356 176.117 0.128 0.000 0.998 3 I CA -0.143 61.222 61.300 0.108 0.000 1.267 3 I CB 1.276 39.355 38.000 0.131 0.000 1.386 3 I HN 0.684 nan 8.210 nan 0.000 0.476 4 R N 4.813 125.375 120.500 0.103 0.000 2.781 4 R HA 0.710 5.089 4.340 0.065 0.000 0.269 4 R C -0.830 175.351 176.300 -0.199 0.000 1.025 4 R CA -1.148 54.943 56.100 -0.015 0.000 0.914 4 R CB 1.431 31.709 30.300 -0.036 0.000 1.236 4 R HN 0.315 nan 8.270 nan 0.000 0.465 5 R N 0.044 120.287 120.500 -0.428 0.000 2.726 5 R HA 0.522 4.901 4.340 0.065 0.000 0.272 5 R C -0.368 175.783 176.300 -0.248 0.000 1.097 5 R CA 0.024 55.768 56.100 -0.593 0.000 1.198 5 R CB 0.778 30.737 30.300 -0.567 0.000 1.114 5 R HN 0.714 nan 8.270 nan 0.000 0.550 6 A N -0.054 122.665 122.820 -0.167 0.000 2.454 6 A HA 0.691 5.050 4.320 0.065 0.000 0.302 6 A C -0.319 177.253 177.584 -0.020 0.000 1.079 6 A CA -0.392 51.609 52.037 -0.059 0.000 0.731 6 A CB 1.972 20.969 19.000 -0.005 0.000 1.299 6 A HN 0.728 nan 8.150 nan 0.000 0.413 7 G N -0.711 108.084 108.800 -0.008 0.000 2.828 7 G HA2 0.485 4.483 3.960 0.065 0.000 0.244 7 G HA3 0.485 4.483 3.960 0.065 0.000 0.244 7 G C 0.260 175.176 174.900 0.027 0.000 1.365 7 G CA -0.526 44.583 45.100 0.015 0.000 1.041 7 G HN 0.486 nan 8.290 nan 0.000 0.560 8 L N 0.701 121.943 121.223 0.031 0.000 2.156 8 L HA 0.054 4.433 4.340 0.065 0.000 0.208 8 L C 2.755 179.633 176.870 0.014 0.000 1.095 8 L CA 1.275 56.134 54.840 0.032 0.000 0.770 8 L CB -0.593 41.486 42.059 0.032 0.000 0.914 8 L HN 0.636 nan 8.230 nan 0.000 0.439 9 E N -0.667 119.537 120.200 0.006 0.000 2.409 9 E HA -0.176 4.213 4.350 0.065 0.000 0.198 9 E C 0.771 177.365 176.600 -0.011 0.000 1.024 9 E CA 0.933 57.332 56.400 -0.001 0.000 0.861 9 E CB -0.367 29.332 29.700 -0.002 0.000 0.788 9 E HN 0.556 nan 8.360 nan 0.000 0.521 10 D N 0.959 121.349 120.400 -0.016 0.000 2.277 10 D HA 0.078 4.757 4.640 0.065 0.000 0.209 10 D C 2.231 178.492 176.300 -0.065 0.000 0.970 10 D CA 0.028 54.006 54.000 -0.037 0.000 0.874 10 D CB 0.175 40.955 40.800 -0.034 0.000 0.982 10 D HN 0.151 nan 8.370 nan 0.000 0.504 11 L N 1.282 122.475 121.223 -0.050 0.000 1.976 11 L HA -0.217 4.161 4.340 0.065 0.000 0.223 11 L C -0.339 176.490 176.870 -0.068 0.000 1.081 11 L CA 1.976 56.778 54.840 -0.064 0.000 0.784 11 L CB -2.178 39.887 42.059 0.010 0.000 0.896 11 L HN 0.015 nan 8.230 nan 0.000 0.438 12 P HA -0.214 nan 4.420 nan 0.000 0.217 12 P C 1.535 178.825 177.300 -0.017 0.000 1.162 12 P CA 2.121 65.221 63.100 0.000 0.000 0.901 12 P CB -0.294 31.413 31.700 0.011 0.000 0.793 13 G N -0.783 107.993 108.800 -0.039 0.000 2.440 13 G HA2 -0.251 3.747 3.960 0.065 0.000 0.218 13 G HA3 -0.251 3.747 3.960 0.065 0.000 0.218 13 G C 1.681 176.507 174.900 -0.123 0.000 1.154 13 G CA 0.765 45.833 45.100 -0.053 0.000 0.767 13 G HN 0.186 nan 8.290 nan 0.000 0.552 14 V N 1.476 121.256 119.914 -0.222 0.000 2.343 14 V HA -0.153 4.006 4.120 0.065 0.000 0.247 14 V C 3.324 179.190 176.094 -0.381 0.000 1.051 14 V CA 2.014 64.034 62.300 -0.467 0.000 1.036 14 V CB -0.775 30.557 31.823 -0.818 0.000 0.654 14 V HN 0.497 nan 8.190 nan 0.000 0.451 15 A N -0.071 122.613 122.820 -0.227 0.000 1.883 15 A HA -0.303 4.056 4.320 0.065 0.000 0.217 15 A C 2.397 179.827 177.584 -0.256 0.000 1.186 15 A CA 2.284 54.217 52.037 -0.172 0.000 0.624 15 A CB -0.625 18.332 19.000 -0.073 0.000 0.822 15 A HN 0.492 nan 8.150 nan 0.000 0.444 16 R N -0.551 119.842 120.500 -0.179 0.000 2.096 16 R HA -0.099 4.280 4.340 0.065 0.000 0.235 16 R C 1.910 178.119 176.300 -0.152 0.000 1.127 16 R CA 1.680 57.659 56.100 -0.201 0.000 0.968 16 R CB -0.362 29.990 30.300 0.087 0.000 0.861 16 R HN 0.333 nan 8.270 nan 0.000 0.440 17 V N 1.299 121.158 119.914 -0.093 0.000 2.358 17 V HA -0.237 3.922 4.120 0.065 0.000 0.246 17 V C 2.313 178.406 176.094 -0.001 0.000 1.047 17 V CA 1.655 63.948 62.300 -0.012 0.000 1.035 17 V CB -0.440 31.403 31.823 0.032 0.000 0.658 17 V HN 0.386 nan 8.190 nan 0.000 0.452 18 L N -0.177 121.011 121.223 -0.058 0.000 1.961 18 L HA -0.168 4.211 4.340 0.065 0.000 0.210 18 L C 2.458 179.270 176.870 -0.095 0.000 1.072 18 L CA 1.913 56.717 54.840 -0.060 0.000 0.749 18 L CB -0.211 41.827 42.059 -0.035 0.000 0.889 18 L HN 0.177 nan 8.230 nan 0.000 0.432 19 V N 0.095 119.878 119.914 -0.218 0.000 2.255 19 V HA -0.329 3.830 4.120 0.065 0.000 0.247 19 V C 2.172 178.220 176.094 -0.077 0.000 1.051 19 V CA 2.216 64.382 62.300 -0.225 0.000 1.018 19 V CB -0.889 30.625 31.823 -0.516 0.000 0.641 19 V HN 0.491 nan 8.190 nan 0.000 0.445 20 D N 0.165 120.497 120.400 -0.113 0.000 2.123 20 D HA -0.140 4.538 4.640 0.065 0.000 0.196 20 D C 2.298 178.625 176.300 0.046 0.000 0.992 20 D CA 1.967 55.967 54.000 0.001 0.000 0.833 20 D CB -0.440 40.376 40.800 0.026 0.000 0.954 20 D HN 0.427 nan 8.370 nan 0.000 0.455 21 T N -0.819 113.762 114.554 0.044 0.000 2.985 21 T HA -0.092 4.296 4.350 0.065 0.000 0.266 21 T C 1.514 176.223 174.700 0.015 0.000 1.076 21 T CA 0.421 62.547 62.100 0.044 0.000 1.135 21 T CB -0.202 68.725 68.868 0.100 0.000 0.890 21 T HN 0.228 nan 8.240 nan 0.000 0.480 22 W N 2.343 123.569 121.300 -0.124 0.000 2.380 22 W HA 0.009 4.706 4.660 0.063 0.000 0.317 22 W C 2.564 179.145 176.519 0.103 0.000 1.196 22 W CA 0.703 58.077 57.345 0.048 0.000 1.307 22 W CB -0.199 29.270 29.460 0.015 0.000 1.157 22 W HN 0.001 nan 8.180 nan 0.000 0.483 23 R N -0.170 120.510 120.500 0.301 0.000 2.112 23 R HA -0.199 4.180 4.340 0.065 0.000 0.242 23 R C 2.045 178.406 176.300 0.103 0.000 1.137 23 R CA 1.839 58.060 56.100 0.201 0.000 0.944 23 R CB -1.592 28.789 30.300 0.135 0.000 0.857 23 R HN 0.226 nan 8.270 nan 0.000 0.435 24 A N -0.004 122.845 122.820 0.048 0.000 2.216 24 A HA -0.058 4.301 4.320 0.065 0.000 0.214 24 A C 1.658 179.193 177.584 -0.082 0.000 1.160 24 A CA 1.433 53.469 52.037 -0.001 0.000 0.725 24 A CB -0.129 18.875 19.000 0.007 0.000 0.784 24 A HN 0.335 nan 8.150 nan 0.000 0.472 25 T N -2.668 111.772 114.554 -0.190 0.000 3.085 25 T HA 0.118 4.507 4.350 0.065 0.000 0.241 25 T C 1.291 175.691 174.700 -0.499 0.000 0.988 25 T CA 0.645 62.486 62.100 -0.431 0.000 1.117 25 T CB -0.190 68.217 68.868 -0.768 0.000 0.978 25 T HN 0.517 nan 8.240 nan 0.000 0.454 26 Y N 1.147 121.401 120.300 -0.077 0.000 2.500 26 Y HA 0.346 4.936 4.550 0.066 0.000 0.270 26 Y C 1.267 177.189 175.900 0.036 0.000 1.134 26 Y CA -0.543 57.523 58.100 -0.056 0.000 1.293 26 Y CB 0.114 38.484 38.460 -0.150 0.000 1.063 26 Y HN -0.069 nan 8.280 nan 0.000 0.534 27 R N 0.836 121.424 120.500 0.145 0.000 2.583 27 R HA 0.058 4.436 4.340 0.065 0.000 0.274 27 R C 1.243 177.601 176.300 0.098 0.000 0.998 27 R CA 1.372 57.551 56.100 0.131 0.000 1.081 27 R CB -0.114 30.241 30.300 0.092 0.000 0.940 27 R HN 0.611 nan 8.270 nan 0.000 0.413 28 G N 1.860 110.719 108.800 0.099 0.000 2.205 28 G HA2 -0.279 3.720 3.960 0.065 0.000 0.261 28 G HA3 -0.279 3.720 3.960 0.065 0.000 0.261 28 G C 0.373 175.323 174.900 0.083 0.000 0.980 28 G CA 0.302 45.448 45.100 0.076 0.000 0.632 28 G HN 0.503 nan 8.290 nan 0.000 0.533 29 V N -0.805 119.177 119.914 0.113 0.000 3.371 29 V HA 0.353 4.512 4.120 0.065 0.000 0.246 29 V C 0.867 177.027 176.094 0.110 0.000 1.303 29 V CA 1.081 63.452 62.300 0.119 0.000 1.156 29 V CB 1.401 33.323 31.823 0.165 0.000 0.929 29 V HN 0.262 nan 8.190 nan 0.000 0.459 30 V N 1.643 121.646 119.914 0.148 0.000 2.540 30 V HA 0.446 4.605 4.120 0.065 0.000 0.302 30 V C -2.621 173.562 176.094 0.148 0.000 1.035 30 V CA -2.152 60.222 62.300 0.124 0.000 0.873 30 V CB 1.653 33.610 31.823 0.223 0.000 0.992 30 V HN 0.224 nan 8.190 nan 0.000 0.428 31 P HA -0.021 nan 4.420 nan 0.000 0.259 31 P C 0.839 178.245 177.300 0.178 0.000 1.163 31 P CA 0.373 63.536 63.100 0.107 0.000 0.760 31 P CB 0.510 32.246 31.700 0.060 0.000 0.762 32 E N 3.273 123.558 120.200 0.142 0.000 2.187 32 E HA -0.265 4.124 4.350 0.065 0.000 0.199 32 E C 1.968 178.655 176.600 0.144 0.000 1.004 32 E CA 1.964 58.449 56.400 0.141 0.000 0.813 32 E CB -0.532 29.227 29.700 0.098 0.000 0.736 32 E HN 0.526 nan 8.360 nan 0.000 0.468 33 A N 0.453 123.354 122.820 0.135 0.000 1.908 33 A HA -0.210 4.149 4.320 0.065 0.000 0.218 33 A C 2.120 179.800 177.584 0.160 0.000 1.181 33 A CA 1.422 53.531 52.037 0.120 0.000 0.627 33 A CB -0.826 18.237 19.000 0.105 0.000 0.818 33 A HN 0.278 nan 8.150 nan 0.000 0.445 34 F N 0.270 120.242 119.950 0.037 0.000 2.026 34 F HA -0.181 4.383 4.527 0.063 0.000 0.296 34 F C 1.949 177.771 175.800 0.037 0.000 1.133 34 F CA 1.949 59.966 58.000 0.028 0.000 1.188 34 F CB -0.649 38.386 39.000 0.059 0.000 0.968 34 F HN 0.147 nan 8.300 nan 0.000 0.476 35 L N 0.580 121.942 121.223 0.232 0.000 1.971 35 L HA -0.270 4.108 4.340 0.065 0.000 0.215 35 L C 2.309 179.193 176.870 0.023 0.000 1.072 35 L CA 2.154 57.075 54.840 0.135 0.000 0.758 35 L CB -1.323 40.879 42.059 0.239 0.000 0.889 35 L HN 0.208 nan 8.230 nan 0.000 0.433 36 E N -0.708 119.525 120.200 0.055 0.000 2.333 36 E HA -0.148 4.240 4.350 0.065 0.000 0.198 36 E C 2.034 178.623 176.600 -0.018 0.000 1.007 36 E CA 0.787 57.206 56.400 0.031 0.000 0.845 36 E CB -0.344 29.383 29.700 0.046 0.000 0.766 36 E HN 0.613 nan 8.360 nan 0.000 0.507 37 G N 0.613 109.373 108.800 -0.067 0.000 2.985 37 G HA2 0.055 4.054 3.960 0.065 0.000 0.209 37 G HA3 0.055 4.054 3.960 0.065 0.000 0.209 37 G C 0.601 175.364 174.900 -0.228 0.000 1.165 37 G CA -0.256 44.767 45.100 -0.129 0.000 0.776 37 G HN 0.003 nan 8.290 nan 0.000 0.541 38 L N 0.945 122.017 121.223 -0.252 0.000 2.417 38 L HA 0.439 4.818 4.340 0.065 0.000 0.268 38 L C 0.398 177.172 176.870 -0.161 0.000 1.158 38 L CA -0.222 54.435 54.840 -0.304 0.000 0.819 38 L CB 1.506 43.375 42.059 -0.316 0.000 1.112 38 L HN 0.056 nan 8.230 nan 0.000 0.458 39 S N 0.023 115.627 115.700 -0.161 0.000 2.521 39 S HA 0.389 4.898 4.470 0.065 0.000 0.295 39 S C 0.409 175.000 174.600 -0.014 0.000 1.098 39 S CA -0.586 57.593 58.200 -0.036 0.000 0.999 39 S CB 0.923 64.095 63.200 -0.046 0.000 1.034 39 S HN 0.439 nan 8.310 nan 0.000 0.483 40 Y N 2.579 122.833 120.300 -0.076 0.000 2.133 40 Y HA -0.030 4.559 4.550 0.065 0.000 0.287 40 Y C 2.363 178.229 175.900 -0.056 0.000 1.134 40 Y CA 1.810 59.874 58.100 -0.060 0.000 1.133 40 Y CB -0.255 38.179 38.460 -0.043 0.000 0.987 40 Y HN 0.745 nan 8.280 nan 0.000 0.502 41 E N -0.723 119.553 120.200 0.127 0.000 2.015 41 E HA -0.156 4.232 4.350 0.065 0.000 0.191 41 E C 2.556 179.156 176.600 -0.000 0.000 0.991 41 E CA 0.997 57.424 56.400 0.045 0.000 0.802 41 E CB -0.666 29.046 29.700 0.020 0.000 0.759 41 E HN 0.526 nan 8.360 nan 0.000 0.447 42 G N 1.005 109.789 108.800 -0.026 0.000 2.442 42 G HA2 -0.338 3.661 3.960 0.065 0.000 0.219 42 G HA3 -0.338 3.661 3.960 0.065 0.000 0.219 42 G C 1.575 176.423 174.900 -0.088 0.000 1.141 42 G CA 0.924 45.985 45.100 -0.066 0.000 0.763 42 G HN 0.109 nan 8.290 nan 0.000 0.554 43 Q N 0.488 120.235 119.800 -0.088 0.000 2.084 43 Q HA 0.129 4.507 4.340 0.065 0.000 0.202 43 Q C 2.799 178.796 176.000 -0.005 0.000 0.978 43 Q CA 1.746 57.494 55.803 -0.092 0.000 0.844 43 Q CB -0.617 28.053 28.738 -0.112 0.000 0.898 43 Q HN 0.392 nan 8.270 nan 0.000 0.426 44 A N 0.516 123.344 122.820 0.014 0.000 1.908 44 A HA -0.225 4.133 4.320 0.065 0.000 0.218 44 A C 1.919 179.528 177.584 0.042 0.000 1.181 44 A CA 1.695 53.761 52.037 0.049 0.000 0.627 44 A CB -0.556 18.462 19.000 0.030 0.000 0.818 44 A HN 0.373 nan 8.150 nan 0.000 0.445 45 E N -0.374 119.820 120.200 -0.010 0.000 2.038 45 E HA -0.240 4.148 4.350 0.065 0.000 0.195 45 E C 2.181 178.736 176.600 -0.075 0.000 1.000 45 E CA 1.311 57.689 56.400 -0.037 0.000 0.803 45 E CB -0.496 29.169 29.700 -0.059 0.000 0.750 45 E HN 0.699 nan 8.360 nan 0.000 0.448 46 R N 0.172 120.587 120.500 -0.141 0.000 2.136 46 R HA -0.209 4.169 4.340 0.065 0.000 0.242 46 R C 2.097 178.214 176.300 -0.305 0.000 1.131 46 R CA 2.320 58.248 56.100 -0.287 0.000 0.937 46 R CB -0.542 29.510 30.300 -0.414 0.000 0.863 46 R HN 0.229 nan 8.270 nan 0.000 0.435 47 W N -0.239 121.019 121.300 -0.069 0.000 2.800 47 W HA 0.125 4.823 4.660 0.063 0.000 0.249 47 W C 2.245 178.720 176.519 -0.073 0.000 1.294 47 W CA 0.206 57.523 57.345 -0.048 0.000 1.402 47 W CB 0.120 29.596 29.460 0.026 0.000 1.126 47 W HN 0.362 nan 8.180 nan 0.000 0.652 48 A N 0.342 123.226 122.820 0.105 0.000 1.832 48 A HA -0.223 4.136 4.320 0.065 0.000 0.214 48 A C 1.813 179.398 177.584 0.000 0.000 1.204 48 A CA 1.527 53.597 52.037 0.054 0.000 0.606 48 A CB -0.775 18.238 19.000 0.022 0.000 0.849 48 A HN 0.237 nan 8.150 nan 0.000 0.445 49 Q N -0.139 119.626 119.800 -0.058 0.000 2.096 49 Q HA -0.134 4.245 4.340 0.065 0.000 0.204 49 Q C 2.221 178.142 176.000 -0.132 0.000 0.982 49 Q CA 1.847 57.599 55.803 -0.084 0.000 0.850 49 Q CB -0.250 28.423 28.738 -0.109 0.000 0.901 49 Q HN 0.603 nan 8.270 nan 0.000 0.422 50 R N -0.284 120.062 120.500 -0.256 0.000 2.120 50 R HA -0.067 4.312 4.340 0.065 0.000 0.234 50 R C 2.027 178.126 176.300 -0.335 0.000 1.123 50 R CA 0.757 56.525 56.100 -0.553 0.000 0.975 50 R CB -0.332 29.366 30.300 -1.004 0.000 0.866 50 R HN 0.234 nan 8.270 nan 0.000 0.446 51 L N 1.429 122.630 121.223 -0.036 0.000 2.046 51 L HA -0.134 4.244 4.340 0.065 0.000 0.208 51 L C 0.548 177.533 176.870 0.192 0.000 1.077 51 L CA 1.697 56.670 54.840 0.222 0.000 0.747 51 L CB -0.470 41.706 42.059 0.194 0.000 0.896 51 L HN 0.142 nan 8.230 nan 0.000 0.432 52 K N 0.579 121.034 120.400 0.093 0.000 2.307 52 K HA 0.151 4.509 4.320 0.065 0.000 0.240 52 K C -0.589 176.059 176.600 0.081 0.000 1.214 52 K CA 0.049 56.385 56.287 0.080 0.000 1.149 52 K CB 0.003 32.528 32.500 0.042 0.000 1.668 52 K HN -0.006 nan 8.250 nan 0.000 0.314 53 T N 1.174 115.817 114.554 0.148 0.000 3.867 53 T HA 0.108 4.496 4.350 0.065 0.000 0.308 53 T C -2.284 172.553 174.700 0.228 0.000 0.716 53 T CA -0.891 61.307 62.100 0.162 0.000 1.031 53 T CB 1.369 70.327 68.868 0.150 0.000 1.062 53 T HN 0.063 nan 8.240 nan 0.000 0.482 54 P HA -0.146 nan 4.420 nan 0.000 0.217 54 P C 1.571 178.962 177.300 0.152 0.000 1.148 54 P CA 1.158 64.340 63.100 0.137 0.000 0.834 54 P CB 0.238 31.993 31.700 0.092 0.000 0.783 55 T N -3.462 111.196 114.554 0.173 0.000 3.148 55 T HA -0.043 4.346 4.350 0.065 0.000 0.253 55 T C -0.223 174.635 174.700 0.264 0.000 1.134 55 T CA -0.426 61.779 62.100 0.175 0.000 1.051 55 T CB -0.660 68.296 68.868 0.147 0.000 0.959 55 T HN 0.012 nan 8.240 nan 0.000 0.525 56 W N 2.846 124.209 121.300 0.105 0.000 2.342 56 W HA 0.457 5.146 4.660 0.049 0.000 0.310 56 W C -2.433 174.166 176.519 0.133 0.000 1.128 56 W CA -2.875 54.557 57.345 0.145 0.000 1.322 56 W CB 1.496 31.058 29.460 0.170 0.000 1.251 56 W HN 0.073 nan 8.180 nan 0.000 0.439 57 P HA 0.059 nan 4.420 nan 0.000 0.242 57 P C 0.790 177.617 177.300 -0.789 0.000 1.197 57 P CA 0.319 63.195 63.100 -0.373 0.000 0.765 57 P CB 0.101 31.727 31.700 -0.124 0.000 0.936 58 G N 0.879 108.568 108.800 -1.852 0.000 2.414 58 G HA2 0.139 4.138 3.960 0.065 0.000 0.236 58 G HA3 0.139 4.138 3.960 0.065 0.000 0.236 58 G C -0.263 173.986 174.900 -1.085 0.000 1.293 58 G CA -0.096 43.740 45.100 -2.107 0.000 0.869 58 G HN 0.026 nan 8.290 nan 0.000 0.556 59 R N 0.601 120.771 120.500 -0.550 0.000 2.435 59 R HA 0.449 4.828 4.340 0.065 0.000 0.308 59 R C -0.857 175.457 176.300 0.024 0.000 0.975 59 R CA -0.737 55.240 56.100 -0.205 0.000 0.867 59 R CB 1.314 31.543 30.300 -0.118 0.000 1.171 59 R HN 0.324 nan 8.270 nan 0.000 0.470 60 L N 4.304 125.533 121.223 0.010 0.000 2.309 60 L HA 0.588 4.967 4.340 0.065 0.000 0.282 60 L C -0.652 176.182 176.870 -0.060 0.000 1.036 60 L CA -0.078 54.809 54.840 0.078 0.000 0.806 60 L CB 0.654 42.794 42.059 0.136 0.000 1.220 60 L HN 0.429 nan 8.230 nan 0.000 0.429 61 F N 1.836 121.769 119.950 -0.029 0.000 2.598 61 F HA 0.804 5.368 4.527 0.062 0.000 0.327 61 F C -0.175 175.673 175.800 0.081 0.000 1.057 61 F CA -0.915 57.076 58.000 -0.015 0.000 0.957 61 F CB 2.114 41.073 39.000 -0.070 0.000 1.278 61 F HN 0.004 nan 8.300 nan 0.000 0.484 62 V N 1.127 121.179 119.914 0.231 0.000 2.817 62 V HA 0.675 4.833 4.120 0.065 0.000 0.303 62 V C -1.021 175.135 176.094 0.103 0.000 1.151 62 V CA -0.985 61.423 62.300 0.181 0.000 0.929 62 V CB 1.895 33.783 31.823 0.108 0.000 1.030 62 V HN 0.945 nan 8.190 nan 0.000 0.427 63 A N 4.061 126.919 122.820 0.064 0.000 2.331 63 A HA 0.751 5.109 4.320 0.065 0.000 0.283 63 A C -0.194 177.335 177.584 -0.091 0.000 1.142 63 A CA -0.216 51.814 52.037 -0.011 0.000 0.812 63 A CB 0.656 19.629 19.000 -0.044 0.000 1.074 63 A HN 0.807 nan 8.150 nan 0.000 0.497 64 E N 2.177 122.324 120.200 -0.089 0.000 2.218 64 E HA 0.417 4.806 4.350 0.065 0.000 0.263 64 E C -0.119 176.407 176.600 -0.122 0.000 0.879 64 E CA -0.440 55.893 56.400 -0.111 0.000 0.762 64 E CB 1.378 31.048 29.700 -0.050 0.000 1.166 64 E HN 0.800 nan 8.360 nan 0.000 0.415 65 S N 3.400 118.986 115.700 -0.190 0.000 2.589 65 S HA 0.067 4.576 4.470 0.065 0.000 0.265 65 S C 1.028 175.642 174.600 0.023 0.000 1.342 65 S CA -0.416 57.730 58.200 -0.090 0.000 1.005 65 S CB 1.045 64.209 63.200 -0.061 0.000 0.909 65 S HN 0.610 nan 8.310 nan 0.000 0.555 66 E N 0.910 121.166 120.200 0.094 0.000 2.209 66 E HA -0.133 4.256 4.350 0.065 0.000 0.196 66 E C 2.017 178.653 176.600 0.060 0.000 0.993 66 E CA 1.301 57.745 56.400 0.074 0.000 0.819 66 E CB -0.449 29.305 29.700 0.090 0.000 0.745 66 E HN 0.729 nan 8.360 nan 0.000 0.477 67 S N -0.790 114.956 115.700 0.076 0.000 2.428 67 S HA -0.010 4.499 4.470 0.065 0.000 0.230 67 S C 1.468 176.087 174.600 0.032 0.000 1.014 67 S CA 1.396 59.632 58.200 0.061 0.000 0.957 67 S CB 0.020 63.272 63.200 0.087 0.000 0.784 67 S HN 0.434 nan 8.310 nan 0.000 0.499 68 G N 0.710 109.517 108.800 0.012 0.000 2.148 68 G HA2 -0.196 3.803 3.960 0.065 0.000 0.203 68 G HA3 -0.196 3.803 3.960 0.065 0.000 0.203 68 G C -0.204 174.679 174.900 -0.028 0.000 0.993 68 G CA 0.184 45.279 45.100 -0.008 0.000 0.661 68 G HN 0.659 nan 8.290 nan 0.000 0.518 69 E N 0.619 120.793 120.200 -0.044 0.000 2.313 69 E HA 0.476 4.865 4.350 0.065 0.000 0.276 69 E C 0.345 176.857 176.600 -0.148 0.000 1.031 69 E CA -0.657 55.701 56.400 -0.070 0.000 0.857 69 E CB 1.106 30.783 29.700 -0.039 0.000 1.040 69 E HN 0.070 nan 8.360 nan 0.000 0.408 70 V N 6.389 126.233 119.914 -0.115 0.000 2.415 70 V HA -0.016 4.143 4.120 0.065 0.000 0.267 70 V C 1.059 177.038 176.094 -0.192 0.000 1.042 70 V CA 0.301 62.525 62.300 -0.127 0.000 1.000 70 V CB 0.612 32.385 31.823 -0.084 0.000 1.015 70 V HN 0.707 nan 8.190 nan 0.000 0.478 71 V N 2.690 122.415 119.914 -0.316 0.000 3.572 71 V HA 0.599 4.758 4.120 0.065 0.000 0.260 71 V C 0.822 176.785 176.094 -0.219 0.000 1.324 71 V CA 0.810 62.834 62.300 -0.460 0.000 1.068 71 V CB 0.226 31.281 31.823 -1.281 0.000 0.837 71 V HN 0.706 nan 8.190 nan 0.000 0.450 72 G N -0.248 108.486 108.800 -0.109 0.000 2.511 72 G HA2 0.685 4.683 3.960 0.065 0.000 0.318 72 G HA3 0.685 4.683 3.960 0.065 0.000 0.318 72 G C -1.842 173.187 174.900 0.215 0.000 1.210 72 G CA -0.831 44.298 45.100 0.049 0.000 0.969 72 G HN 0.439 nan 8.290 nan 0.000 0.484 73 F N -0.053 119.930 119.950 0.056 0.000 2.669 73 F HA 0.662 5.227 4.527 0.064 0.000 0.315 73 F C -1.095 174.769 175.800 0.106 0.000 1.109 73 F CA -0.753 57.291 58.000 0.073 0.000 1.028 73 F CB 1.341 40.378 39.000 0.061 0.000 1.287 73 F HN 1.017 nan 8.300 nan 0.000 0.452 74 A N 3.669 126.054 122.820 -0.725 0.000 2.517 74 A HA 0.951 5.309 4.320 0.065 0.000 0.297 74 A C -1.949 175.305 177.584 -0.549 0.000 1.050 74 A CA -0.169 51.516 52.037 -0.586 0.000 0.694 74 A CB 1.329 20.318 19.000 -0.017 0.000 1.277 74 A HN 1.869 nan 8.150 nan 0.000 0.400 75 A N 1.443 123.945 122.820 -0.530 0.000 2.356 75 A HA 0.896 5.254 4.320 0.065 0.000 0.310 75 A C -1.187 176.232 177.584 -0.274 0.000 1.075 75 A CA -0.339 51.576 52.037 -0.203 0.000 0.746 75 A CB 0.488 19.393 19.000 -0.158 0.000 1.221 75 A HN 0.809 nan 8.150 nan 0.000 0.443 76 F N 0.822 120.527 119.950 -0.408 0.000 2.613 76 F HA 0.925 5.489 4.527 0.061 0.000 0.342 76 F C 0.906 176.100 175.800 -1.010 0.000 1.066 76 F CA -0.102 57.524 58.000 -0.624 0.000 1.002 76 F CB 2.237 40.938 39.000 -0.499 0.000 1.319 76 F HN 1.055 nan 8.300 nan 0.000 0.495 77 G N -0.212 108.096 108.800 -0.819 0.000 2.320 77 G HA2 0.367 4.366 3.960 0.065 0.000 0.297 77 G HA3 0.367 4.366 3.960 0.065 0.000 0.297 77 G C -3.431 171.237 174.900 -0.388 0.000 1.344 77 G CA -1.041 43.556 45.100 -0.838 0.000 0.851 77 G HN 0.271 nan 8.290 nan 0.000 0.567 78 P HA 0.197 nan 4.420 nan 0.000 0.263 78 P C -0.428 177.110 177.300 0.397 0.000 1.195 78 P CA 0.072 63.308 63.100 0.227 0.000 0.762 78 P CB 0.608 32.491 31.700 0.305 0.000 0.799 79 D N 3.376 123.971 120.400 0.324 0.000 2.662 79 D HA -0.113 4.565 4.640 0.065 0.000 0.237 79 D C 1.087 177.600 176.300 0.354 0.000 1.154 79 D CA 0.686 54.908 54.000 0.370 0.000 0.861 79 D CB 0.538 41.534 40.800 0.325 0.000 1.146 79 D HN 0.169 nan 8.370 nan 0.000 0.518 80 R N 3.269 123.975 120.500 0.342 0.000 2.075 80 R HA 0.083 4.462 4.340 0.065 0.000 0.230 80 R C 1.071 177.456 176.300 0.142 0.000 1.140 80 R CA 1.953 58.162 56.100 0.181 0.000 0.928 80 R CB -0.002 30.289 30.300 -0.015 0.000 0.834 80 R HN 0.469 nan 8.270 nan 0.000 0.429 81 A N -1.290 121.614 122.820 0.141 0.000 2.639 81 A HA 0.259 4.618 4.320 0.065 0.000 0.221 81 A C 0.866 178.566 177.584 0.194 0.000 0.879 81 A CA -0.400 51.712 52.037 0.125 0.000 1.189 81 A CB 0.103 19.125 19.000 0.036 0.000 1.231 81 A HN 0.135 nan 8.150 nan 0.000 0.457 82 S N 0.072 115.987 115.700 0.358 0.000 2.368 82 S HA 0.045 4.553 4.470 0.065 0.000 0.226 82 S C 1.779 176.728 174.600 0.580 0.000 1.044 82 S CA 2.368 60.959 58.200 0.652 0.000 1.062 82 S CB -0.244 63.401 63.200 0.740 0.000 0.931 82 S HN 2.157 nan 8.310 nan 0.000 0.440 83 G N -0.110 108.918 108.800 0.380 0.000 2.130 83 G HA2 -0.208 3.791 3.960 0.065 0.000 0.216 83 G HA3 -0.208 3.791 3.960 0.065 0.000 0.216 83 G C -0.193 174.675 174.900 -0.053 0.000 0.999 83 G CA -0.268 44.910 45.100 0.129 0.000 0.686 83 G HN 0.392 nan 8.290 nan 0.000 0.515 84 F N 0.937 121.010 119.950 0.204 0.000 2.359 84 F HA 0.457 5.020 4.527 0.060 0.000 0.369 84 F C -1.957 174.017 175.800 0.291 0.000 1.084 84 F CA -2.676 55.457 58.000 0.223 0.000 1.096 84 F CB 1.770 40.873 39.000 0.172 0.000 1.335 84 F HN -0.169 nan 8.300 nan 0.000 0.457 85 P HA 0.161 nan 4.420 nan 0.000 0.260 85 P C 0.874 178.262 177.300 0.146 0.000 1.172 85 P CA 1.184 64.393 63.100 0.183 0.000 0.760 85 P CB 0.585 32.348 31.700 0.104 0.000 0.773 86 G N 2.327 111.163 108.800 0.060 0.000 2.307 86 G HA2 -0.223 3.776 3.960 0.065 0.000 0.210 86 G HA3 -0.223 3.776 3.960 0.065 0.000 0.210 86 G C -0.379 174.366 174.900 -0.259 0.000 1.005 86 G CA -0.597 44.422 45.100 -0.134 0.000 0.634 86 G HN 0.453 nan 8.290 nan 0.000 0.496 87 Y N 2.865 123.260 120.300 0.159 0.000 2.518 87 Y HA 0.420 5.006 4.550 0.060 0.000 0.344 87 Y C 2.051 178.060 175.900 0.181 0.000 0.982 87 Y CA 0.386 58.579 58.100 0.156 0.000 1.234 87 Y CB 1.142 39.687 38.460 0.142 0.000 1.114 87 Y HN 0.252 nan 8.280 nan 0.000 0.515 88 T N -0.355 114.361 114.554 0.271 0.000 2.809 88 T HA 0.258 4.646 4.350 0.065 0.000 0.260 88 T C 0.844 175.726 174.700 0.304 0.000 1.039 88 T CA 0.554 62.850 62.100 0.326 0.000 1.141 88 T CB 0.074 69.206 68.868 0.439 0.000 0.869 88 T HN 0.466 nan 8.240 nan 0.000 0.437 89 A N 1.455 124.342 122.820 0.112 0.000 2.374 89 A HA 0.711 5.070 4.320 0.065 0.000 0.317 89 A C -0.598 176.965 177.584 -0.035 0.000 1.094 89 A CA -1.082 50.874 52.037 -0.136 0.000 0.765 89 A CB 1.450 19.937 19.000 -0.855 0.000 1.268 89 A HN 0.628 nan 8.150 nan 0.000 0.438 90 E N 0.980 121.192 120.200 0.019 0.000 2.312 90 E HA 0.594 4.982 4.350 0.065 0.000 0.267 90 E C -1.270 175.273 176.600 -0.095 0.000 0.894 90 E CA -0.808 55.630 56.400 0.064 0.000 0.773 90 E CB 1.732 31.616 29.700 0.306 0.000 1.241 90 E HN 0.548 nan 8.360 nan 0.000 0.432 91 L N 4.000 125.108 121.223 -0.192 0.000 2.342 91 L HA 0.157 4.536 4.340 0.065 0.000 0.285 91 L C -0.194 176.646 176.870 -0.050 0.000 1.095 91 L CA -0.539 54.008 54.840 -0.489 0.000 0.843 91 L CB 0.097 41.821 42.059 -0.558 0.000 1.201 91 L HN 0.796 nan 8.230 nan 0.000 0.445 92 W N 3.984 125.188 121.300 -0.160 0.000 2.379 92 W HA 0.113 4.801 4.660 0.048 0.000 0.307 92 W C 0.867 177.450 176.519 0.107 0.000 1.200 92 W CA 0.310 57.699 57.345 0.073 0.000 1.297 92 W CB -0.549 29.063 29.460 0.253 0.000 1.140 92 W HN 0.574 nan 8.180 nan 0.000 0.507 93 A N -0.730 122.220 122.820 0.217 0.000 2.594 93 A HA 0.685 5.044 4.320 0.065 0.000 0.295 93 A C -1.649 175.799 177.584 -0.226 0.000 1.071 93 A CA -0.570 51.548 52.037 0.134 0.000 0.685 93 A CB 1.573 20.915 19.000 0.570 0.000 1.285 93 A HN 0.101 nan 8.150 nan 0.000 0.405 94 I N 0.905 121.207 120.570 -0.447 0.000 2.702 94 I HA 0.600 4.809 4.170 0.065 0.000 0.287 94 I C -2.361 173.391 176.117 -0.609 0.000 1.342 94 I CA -0.333 60.731 61.300 -0.393 0.000 1.063 94 I CB 1.289 39.161 38.000 -0.212 0.000 1.331 94 I HN 0.721 nan 8.210 nan 0.000 0.427 95 Y N 5.531 125.906 120.300 0.125 0.000 2.433 95 Y HA 0.579 5.167 4.550 0.064 0.000 0.337 95 Y C -0.680 175.280 175.900 0.101 0.000 1.026 95 Y CA -0.904 57.277 58.100 0.136 0.000 1.037 95 Y CB 2.271 40.889 38.460 0.262 0.000 1.245 95 Y HN 0.149 nan 8.280 nan 0.000 0.443 96 V N 4.362 124.383 119.914 0.179 0.000 2.513 96 V HA 0.343 4.502 4.120 0.065 0.000 0.299 96 V C 0.055 176.238 176.094 0.149 0.000 1.035 96 V CA -1.066 61.307 62.300 0.121 0.000 0.889 96 V CB 1.811 33.663 31.823 0.049 0.000 0.988 96 V HN 0.633 nan 8.190 nan 0.000 0.440 97 L N 6.422 127.736 121.223 0.151 0.000 2.559 97 L HA 0.046 4.425 4.340 0.065 0.000 0.274 97 L C -1.155 175.853 176.870 0.229 0.000 1.205 97 L CA -0.870 54.087 54.840 0.195 0.000 0.907 97 L CB 0.501 42.704 42.059 0.240 0.000 1.153 97 L HN 0.493 nan 8.230 nan 0.000 0.490 98 P HA -0.245 nan 4.420 nan 0.000 0.219 98 P C 1.408 178.762 177.300 0.091 0.000 1.158 98 P CA 1.879 65.034 63.100 0.091 0.000 0.895 98 P CB -0.022 31.714 31.700 0.059 0.000 0.792 99 T N -6.670 107.956 114.554 0.121 0.000 3.155 99 T HA -0.113 4.276 4.350 0.065 0.000 0.264 99 T C 0.823 175.435 174.700 -0.146 0.000 1.160 99 T CA 0.559 62.650 62.100 -0.016 0.000 1.075 99 T CB -0.966 67.869 68.868 -0.054 0.000 0.921 99 T HN 0.196 nan 8.240 nan 0.000 0.533 100 W N 1.000 122.300 121.300 0.001 0.000 2.862 100 W HA 0.506 5.205 4.660 0.066 0.000 0.376 100 W C 0.872 177.380 176.519 -0.018 0.000 1.028 100 W CA -1.043 56.302 57.345 -0.001 0.000 1.757 100 W CB 0.149 29.618 29.460 0.015 0.000 1.128 100 W HN 0.151 nan 8.180 nan 0.000 0.566 101 Q N 0.205 120.081 119.800 0.125 0.000 2.500 101 Q HA 0.232 4.611 4.340 0.065 0.000 0.215 101 Q C 0.943 176.944 176.000 0.002 0.000 1.062 101 Q CA 0.160 55.985 55.803 0.037 0.000 0.996 101 Q CB 0.234 28.965 28.738 -0.011 0.000 1.239 101 Q HN -0.001 nan 8.270 nan 0.000 0.578 102 R N -0.132 120.346 120.500 -0.036 0.000 3.627 102 R HA -0.270 4.109 4.340 0.065 0.000 0.281 102 R C 0.090 176.381 176.300 -0.016 0.000 1.140 102 R CA 0.985 57.060 56.100 -0.040 0.000 0.761 102 R CB -0.962 29.311 30.300 -0.045 0.000 1.181 102 R HN 0.441 nan 8.270 nan 0.000 0.472 103 K N -0.963 119.446 120.400 0.015 0.000 2.438 103 K HA 0.114 4.473 4.320 0.065 0.000 0.206 103 K C 1.225 177.859 176.600 0.057 0.000 1.081 103 K CA 0.713 57.027 56.287 0.045 0.000 1.053 103 K CB 0.973 33.533 32.500 0.101 0.000 0.908 103 K HN 0.383 nan 8.250 nan 0.000 0.556 104 G N 0.907 109.732 108.800 0.042 0.000 2.279 104 G HA2 -0.266 3.733 3.960 0.065 0.000 0.223 104 G HA3 -0.266 3.733 3.960 0.065 0.000 0.223 104 G C 0.620 175.569 174.900 0.083 0.000 1.015 104 G CA 0.175 45.313 45.100 0.064 0.000 0.621 104 G HN 0.098 nan 8.290 nan 0.000 0.506 105 L N 2.007 123.279 121.223 0.082 0.000 2.283 105 L HA 0.035 4.413 4.340 0.065 0.000 0.217 105 L C 2.832 179.740 176.870 0.063 0.000 1.104 105 L CA 2.604 57.493 54.840 0.081 0.000 0.772 105 L CB -1.167 40.947 42.059 0.093 0.000 0.899 105 L HN 0.509 nan 8.230 nan 0.000 0.439 106 G N -0.306 108.497 108.800 0.005 0.000 2.396 106 G HA2 -0.211 3.787 3.960 0.065 0.000 0.214 106 G HA3 -0.211 3.787 3.960 0.065 0.000 0.214 106 G C 1.690 176.744 174.900 0.258 0.000 1.166 106 G CA 0.675 45.730 45.100 -0.075 0.000 0.793 106 G HN 0.492 nan 8.290 nan 0.000 0.533 107 R N 0.797 121.524 120.500 0.379 0.000 2.161 107 R HA 0.468 4.846 4.340 0.065 0.000 0.213 107 R C 2.350 178.926 176.300 0.461 0.000 1.055 107 R CA 1.436 57.871 56.100 0.558 0.000 0.996 107 R CB -0.881 29.720 30.300 0.502 0.000 0.901 107 R HN 0.178 nan 8.270 nan 0.000 0.456 108 A N 1.865 124.835 122.820 0.250 0.000 1.835 108 A HA -0.050 4.309 4.320 0.065 0.000 0.215 108 A C 2.259 179.932 177.584 0.149 0.000 1.199 108 A CA 1.594 53.723 52.037 0.153 0.000 0.615 108 A CB -0.948 18.112 19.000 0.100 0.000 0.838 108 A HN 0.296 nan 8.150 nan 0.000 0.444 109 L N -1.957 119.345 121.223 0.132 0.000 2.051 109 L HA -0.251 4.128 4.340 0.065 0.000 0.214 109 L C 2.493 179.390 176.870 0.045 0.000 1.076 109 L CA 2.056 56.937 54.840 0.068 0.000 0.758 109 L CB -0.492 41.629 42.059 0.103 0.000 0.890 109 L HN 0.555 nan 8.230 nan 0.000 0.433 110 F N -0.001 119.996 119.950 0.079 0.000 2.075 110 F HA -0.265 4.301 4.527 0.065 0.000 0.297 110 F C 2.469 178.168 175.800 -0.168 0.000 1.113 110 F CA 1.985 60.012 58.000 0.044 0.000 1.218 110 F CB -0.318 38.738 39.000 0.093 0.000 0.984 110 F HN 0.081 nan 8.300 nan 0.000 0.472 111 H N -0.380 118.630 119.070 -0.101 0.000 2.293 111 H HA -0.128 4.467 4.556 0.066 0.000 0.300 111 H C 2.159 177.233 175.328 -0.424 0.000 1.082 111 H CA 1.894 57.812 56.048 -0.216 0.000 1.308 111 H CB -0.495 29.297 29.762 0.050 0.000 1.375 111 H HN 0.170 nan 8.280 nan 0.000 0.495 112 E N -0.168 119.862 120.200 -0.284 0.000 2.086 112 E HA -0.142 4.247 4.350 0.065 0.000 0.200 112 E C 2.529 178.515 176.600 -1.024 0.000 1.012 112 E CA 1.422 57.527 56.400 -0.492 0.000 0.812 112 E CB -0.770 28.675 29.700 -0.424 0.000 0.743 112 E HN 0.557 nan 8.360 nan 0.000 0.453 113 G N -0.514 107.311 108.800 -1.624 0.000 2.471 113 G HA2 -0.122 3.877 3.960 0.065 0.000 0.219 113 G HA3 -0.122 3.877 3.960 0.065 0.000 0.219 113 G C 1.552 175.486 174.900 -1.610 0.000 1.125 113 G CA 0.913 44.580 45.100 -2.389 0.000 0.775 113 G HN 0.411 nan 8.290 nan 0.000 0.548 114 A N 1.017 123.129 122.820 -1.180 0.000 1.855 114 A HA 0.146 4.505 4.320 0.065 0.000 0.213 114 A C 2.399 179.614 177.584 -0.616 0.000 1.195 114 A CA 1.279 52.723 52.037 -0.988 0.000 0.610 114 A CB -0.331 17.804 19.000 -1.441 0.000 0.837 114 A HN 0.292 nan 8.150 nan 0.000 0.444 115 R N -0.887 119.347 120.500 -0.443 0.000 2.096 115 R HA -0.176 4.202 4.340 0.065 0.000 0.240 115 R C 2.097 178.287 176.300 -0.182 0.000 1.139 115 R CA 1.619 57.606 56.100 -0.187 0.000 0.952 115 R CB -0.733 29.514 30.300 -0.088 0.000 0.854 115 R HN 0.458 nan 8.270 nan 0.000 0.436 116 L N 1.075 122.145 121.223 -0.255 0.000 1.990 116 L HA -0.196 4.183 4.340 0.065 0.000 0.213 116 L C 2.078 178.862 176.870 -0.144 0.000 1.072 116 L CA 1.742 56.489 54.840 -0.155 0.000 0.755 116 L CB -0.412 41.583 42.059 -0.108 0.000 0.889 116 L HN 0.190 nan 8.230 nan 0.000 0.432 117 L N -1.081 119.986 121.223 -0.260 0.000 2.131 117 L HA -0.243 4.136 4.340 0.065 0.000 0.210 117 L C 2.609 179.482 176.870 0.005 0.000 1.092 117 L CA 1.522 56.267 54.840 -0.157 0.000 0.759 117 L CB -0.481 41.352 42.059 -0.377 0.000 0.903 117 L HN 0.528 nan 8.230 nan 0.000 0.435 118 Q N -0.061 119.692 119.800 -0.078 0.000 2.046 118 Q HA -0.207 4.172 4.340 0.065 0.000 0.200 118 Q C 2.325 178.350 176.000 0.041 0.000 0.975 118 Q CA 1.722 57.533 55.803 0.013 0.000 0.836 118 Q CB -0.041 28.714 28.738 0.028 0.000 0.896 118 Q HN 0.491 nan 8.270 nan 0.000 0.428 119 A N 1.346 124.173 122.820 0.011 0.000 1.865 119 A HA -0.230 4.129 4.320 0.065 0.000 0.217 119 A C 1.630 179.225 177.584 0.018 0.000 1.191 119 A CA 1.797 53.843 52.037 0.014 0.000 0.623 119 A CB -0.761 18.238 19.000 -0.001 0.000 0.826 119 A HN 0.561 nan 8.150 nan 0.000 0.444 120 E N -0.446 119.775 120.200 0.034 0.000 2.533 120 E HA 0.164 4.553 4.350 0.065 0.000 0.203 120 E C 0.767 177.361 176.600 -0.010 0.000 1.101 120 E CA 0.158 56.576 56.400 0.031 0.000 0.894 120 E CB -0.731 29.029 29.700 0.100 0.000 0.843 120 E HN 0.782 nan 8.360 nan 0.000 0.552 121 G N 1.551 110.363 108.800 0.020 0.000 2.381 121 G HA2 -0.297 3.702 3.960 0.065 0.000 0.281 121 G HA3 -0.297 3.702 3.960 0.065 0.000 0.281 121 G C -0.736 174.137 174.900 -0.045 0.000 0.984 121 G CA 0.061 45.157 45.100 -0.007 0.000 1.339 121 G HN 0.258 nan 8.290 nan 0.000 0.485 122 Y N -0.094 120.193 120.300 -0.022 0.000 2.420 122 Y HA 0.530 5.112 4.550 0.055 0.000 0.334 122 Y C 1.757 177.656 175.900 -0.003 0.000 1.094 122 Y CA 0.524 58.614 58.100 -0.017 0.000 1.126 122 Y CB 1.773 40.213 38.460 -0.034 0.000 1.217 122 Y HN 0.266 nan 8.280 nan 0.000 0.462 123 G N 2.953 111.862 108.800 0.182 0.000 2.524 123 G HA2 -0.027 3.972 3.960 0.065 0.000 0.215 123 G HA3 -0.027 3.972 3.960 0.065 0.000 0.215 123 G C 0.098 175.044 174.900 0.077 0.000 1.239 123 G CA 0.605 45.757 45.100 0.086 0.000 0.798 123 G HN 0.595 nan 8.290 nan 0.000 0.557 127 V N 1.584 121.345 119.914 -0.255 0.000 2.656 127 V HA 0.644 4.803 4.120 0.065 0.000 0.307 127 V C -1.535 174.370 176.094 -0.314 0.000 1.051 127 V CA -0.138 61.995 62.300 -0.279 0.000 0.893 127 V CB 2.065 33.566 31.823 -0.537 0.000 0.999 127 V HN 0.781 nan 8.190 nan 0.000 0.426 128 W N 5.256 126.519 121.300 -0.061 0.000 2.332 128 W HA 0.654 5.350 4.660 0.059 0.000 0.306 128 W C -0.182 176.366 176.519 0.048 0.000 1.149 128 W CA -0.247 57.097 57.345 -0.001 0.000 1.271 128 W CB 1.601 31.078 29.460 0.028 0.000 1.243 128 W HN 0.468 nan 8.180 nan 0.000 0.459 129 V N 4.854 124.934 119.914 0.276 0.000 2.919 129 V HA 0.427 4.586 4.120 0.065 0.000 0.316 129 V C 0.076 176.355 176.094 0.307 0.000 1.077 129 V CA -1.382 61.097 62.300 0.297 0.000 0.977 129 V CB 1.738 33.764 31.823 0.339 0.000 1.039 129 V HN 0.298 nan 8.190 nan 0.000 0.441 130 L N 2.293 123.681 121.223 0.275 0.000 2.375 130 L HA 0.383 4.762 4.340 0.065 0.000 0.271 130 L C 1.353 178.366 176.870 0.238 0.000 1.107 130 L CA -0.265 54.720 54.840 0.241 0.000 0.806 130 L CB 1.106 43.291 42.059 0.210 0.000 1.146 130 L HN 0.707 nan 8.230 nan 0.000 0.447 131 K N 1.129 121.665 120.400 0.226 0.000 2.116 131 K HA -0.041 4.317 4.320 0.065 0.000 0.203 131 K C 0.634 177.327 176.600 0.156 0.000 1.052 131 K CA 0.937 57.339 56.287 0.191 0.000 0.952 131 K CB 0.107 32.716 32.500 0.181 0.000 0.729 131 K HN 0.548 nan 8.250 nan 0.000 0.446 132 E N 1.655 121.949 120.200 0.156 0.000 2.352 132 E HA -0.039 4.350 4.350 0.065 0.000 0.197 132 E C -0.084 176.588 176.600 0.120 0.000 1.224 132 E CA -0.043 56.432 56.400 0.125 0.000 1.118 132 E CB -0.194 29.581 29.700 0.125 0.000 1.198 132 E HN 0.136 nan 8.360 nan 0.000 0.454 133 N N 0.459 119.237 118.700 0.129 0.000 2.703 133 N HA 0.126 4.904 4.740 0.065 0.000 0.283 133 N C -2.374 173.195 175.510 0.097 0.000 1.851 133 N CA -1.863 51.253 53.050 0.110 0.000 0.826 133 N CB 0.821 39.407 38.487 0.166 0.000 1.239 133 N HN -0.087 nan 8.380 nan 0.000 0.495 134 P HA -0.109 nan 4.420 nan 0.000 0.223 134 P C 1.298 178.624 177.300 0.043 0.000 1.144 134 P CA 0.996 64.136 63.100 0.067 0.000 0.783 134 P CB 0.549 32.278 31.700 0.049 0.000 0.771 135 K N -0.293 120.118 120.400 0.018 0.000 1.991 135 K HA -0.071 4.288 4.320 0.065 0.000 0.207 135 K C 2.243 178.832 176.600 -0.018 0.000 1.045 135 K CA 1.691 57.968 56.287 -0.016 0.000 0.937 135 K CB -1.051 31.418 32.500 -0.051 0.000 0.720 135 K HN 0.040 nan 8.250 nan 0.000 0.438 136 G N 1.238 110.035 108.800 -0.006 0.000 2.459 136 G HA2 -0.284 3.715 3.960 0.065 0.000 0.217 136 G HA3 -0.284 3.715 3.960 0.065 0.000 0.217 136 G C 1.468 176.399 174.900 0.051 0.000 1.183 136 G CA 0.876 45.977 45.100 0.002 0.000 0.776 136 G HN 0.315 nan 8.290 nan 0.000 0.552 137 R N 0.193 120.761 120.500 0.112 0.000 2.117 137 R HA -0.093 4.285 4.340 0.065 0.000 0.243 137 R C 2.878 179.156 176.300 -0.037 0.000 1.143 137 R CA 1.097 57.237 56.100 0.067 0.000 0.968 137 R CB -0.670 29.753 30.300 0.206 0.000 0.863 137 R HN 0.385 nan 8.270 nan 0.000 0.444 138 G N 0.849 109.656 108.800 0.012 0.000 2.418 138 G HA2 -0.305 3.694 3.960 0.065 0.000 0.217 138 G HA3 -0.305 3.694 3.960 0.065 0.000 0.217 138 G C 1.166 176.062 174.900 -0.006 0.000 1.158 138 G CA 0.475 45.580 45.100 0.008 0.000 0.771 138 G HN 0.254 nan 8.290 nan 0.000 0.545 139 F N 1.269 121.077 119.950 -0.237 0.000 2.010 139 F HA -0.124 4.441 4.527 0.063 0.000 0.296 139 F C 2.441 178.043 175.800 -0.329 0.000 1.146 139 F CA 1.171 58.967 58.000 -0.340 0.000 1.181 139 F CB -0.802 37.848 39.000 -0.584 0.000 0.965 139 F HN 0.201 nan 8.300 nan 0.000 0.480 140 Y N 1.023 121.034 120.300 -0.482 0.000 2.556 140 Y HA -0.157 4.433 4.550 0.067 0.000 0.290 140 Y C 2.265 177.916 175.900 -0.414 0.000 1.149 140 Y CA 1.461 59.199 58.100 -0.603 0.000 1.329 140 Y CB -1.016 37.084 38.460 -0.599 0.000 0.975 140 Y HN 0.351 nan 8.280 nan 0.000 0.561 141 E N -1.581 118.495 120.200 -0.205 0.000 2.340 141 E HA -0.134 4.254 4.350 0.065 0.000 0.194 141 E C 1.421 177.993 176.600 -0.047 0.000 0.996 141 E CA 0.643 56.992 56.400 -0.086 0.000 0.869 141 E CB -0.197 29.494 29.700 -0.015 0.000 0.835 141 E HN 0.613 nan 8.360 nan 0.000 0.493 142 H N 0.773 119.749 119.070 -0.156 0.000 2.524 142 H HA 0.048 4.643 4.556 0.064 0.000 0.282 142 H C 1.525 176.795 175.328 -0.097 0.000 1.016 142 H CA 0.908 56.892 56.048 -0.107 0.000 1.270 142 H CB 0.079 29.778 29.762 -0.106 0.000 1.394 142 H HN 0.041 nan 8.280 nan 0.000 0.568 143 L N -1.418 119.651 121.223 -0.256 0.000 2.616 143 L HA 0.319 4.698 4.340 0.065 0.000 0.229 143 L C 1.894 178.841 176.870 0.127 0.000 1.110 143 L CA 0.484 55.262 54.840 -0.103 0.000 0.884 143 L CB 0.474 42.417 42.059 -0.193 0.000 1.115 143 L HN 0.581 nan 8.230 nan 0.000 0.481 144 G N 0.003 108.791 108.800 -0.020 0.000 2.234 144 G HA2 -0.251 3.748 3.960 0.065 0.000 0.235 144 G HA3 -0.251 3.748 3.960 0.065 0.000 0.235 144 G C 0.802 175.538 174.900 -0.273 0.000 0.997 144 G CA -0.244 44.822 45.100 -0.057 0.000 0.623 144 G HN 0.469 nan 8.290 nan 0.000 0.514 145 G N 1.274 109.624 108.800 -0.750 0.000 2.148 145 G HA2 0.481 4.479 3.960 0.065 0.000 0.275 145 G HA3 0.481 4.479 3.960 0.065 0.000 0.275 145 G C 0.813 175.486 174.900 -0.379 0.000 0.979 145 G CA 0.713 44.950 45.100 -1.439 0.000 1.154 145 G HN 1.794 nan 8.290 nan 0.000 0.377 146 V N 2.307 122.033 119.914 -0.314 0.000 2.924 146 V HA 0.424 4.583 4.120 0.065 0.000 0.305 146 V C 0.773 176.701 176.094 -0.277 0.000 1.073 146 V CA -1.392 60.807 62.300 -0.169 0.000 1.098 146 V CB 1.126 32.877 31.823 -0.119 0.000 1.000 146 V HN 0.518 nan 8.190 nan 0.000 0.484 147 L N 3.398 124.434 121.223 -0.311 0.000 2.416 147 L HA 0.329 4.708 4.340 0.065 0.000 0.272 147 L C 0.547 177.183 176.870 -0.391 0.000 1.161 147 L CA 0.599 55.136 54.840 -0.505 0.000 0.845 147 L CB 0.292 42.101 42.059 -0.417 0.000 1.119 147 L HN 0.792 nan 8.230 nan 0.000 0.464 148 L N 3.756 124.666 121.223 -0.523 0.000 2.546 148 L HA 0.598 4.977 4.340 0.065 0.000 0.182 148 L C 0.980 177.746 176.870 -0.174 0.000 1.167 148 L CA 0.396 54.990 54.840 -0.409 0.000 0.845 148 L CB -0.600 40.861 42.059 -0.997 0.000 1.134 148 L HN 0.761 nan 8.230 nan 0.000 0.500 149 G N -0.388 108.247 108.800 -0.275 0.000 2.548 149 G HA2 0.392 4.391 3.960 0.065 0.000 0.301 149 G HA3 0.392 4.391 3.960 0.065 0.000 0.301 149 G C -1.838 173.067 174.900 0.008 0.000 1.349 149 G CA -0.421 44.683 45.100 0.006 0.000 0.792 149 G HN 0.197 nan 8.290 nan 0.000 0.481 150 E N -1.113 119.209 120.200 0.203 0.000 2.469 150 E HA 0.831 5.220 4.350 0.065 0.000 0.246 150 E C -0.335 176.613 176.600 0.580 0.000 0.969 150 E CA -1.054 55.557 56.400 0.352 0.000 0.881 150 E CB 2.283 32.147 29.700 0.273 0.000 1.320 150 E HN 0.633 nan 8.360 nan 0.000 0.421 151 R N -0.027 120.848 120.500 0.625 0.000 2.644 151 R HA 0.120 4.499 4.340 0.065 0.000 0.257 151 R C -1.760 174.607 176.300 0.111 0.000 1.082 151 R CA -0.478 55.855 56.100 0.387 0.000 0.927 151 R CB 1.901 32.290 30.300 0.148 0.000 1.258 151 R HN 0.714 nan 8.270 nan 0.000 0.459 152 E N 5.256 125.254 120.200 -0.337 0.000 2.200 152 E HA 0.373 4.761 4.350 0.065 0.000 0.283 152 E C -0.374 175.912 176.600 -0.524 0.000 1.015 152 E CA -0.561 55.252 56.400 -0.978 0.000 0.819 152 E CB 0.853 29.741 29.700 -1.353 0.000 1.081 152 E HN 0.469 nan 8.360 nan 0.000 0.397 153 I N 0.140 120.430 120.570 -0.467 0.000 3.445 153 I HA 0.637 4.846 4.170 0.065 0.000 0.303 153 I C -0.884 175.057 176.117 -0.293 0.000 1.129 153 I CA -0.950 60.162 61.300 -0.313 0.000 0.989 153 I CB 2.129 39.990 38.000 -0.232 0.000 1.314 153 I HN 0.427 nan 8.210 nan 0.000 0.488 154 E N 1.704 121.764 120.200 -0.233 0.000 2.294 154 E HA 0.554 4.942 4.350 0.065 0.000 0.272 154 E C -2.178 174.269 176.600 -0.254 0.000 0.896 154 E CA -0.584 55.681 56.400 -0.225 0.000 0.802 154 E CB 2.090 31.675 29.700 -0.193 0.000 1.267 154 E HN 0.670 nan 8.360 nan 0.000 0.406 155 L N 3.117 124.139 121.223 -0.335 0.000 2.362 155 L HA 0.558 4.937 4.340 0.065 0.000 0.275 155 L C 1.036 177.470 176.870 -0.727 0.000 0.998 155 L CA -0.376 54.080 54.840 -0.639 0.000 0.820 155 L CB 1.984 43.694 42.059 -0.582 0.000 1.270 155 L HN 0.917 nan 8.230 nan 0.000 0.415 156 G N 1.807 109.997 108.800 -1.017 0.000 2.337 156 G HA2 -0.148 3.851 3.960 0.065 0.000 0.290 156 G HA3 -0.148 3.851 3.960 0.065 0.000 0.290 156 G C 0.999 175.788 174.900 -0.186 0.000 1.003 156 G CA 0.881 45.733 45.100 -0.413 0.000 0.825 156 G HN 1.452 nan 8.290 nan 0.000 0.509 157 G N -2.205 106.481 108.800 -0.190 0.000 2.199 157 G HA2 0.156 4.155 3.960 0.065 0.000 0.254 157 G HA3 0.156 4.155 3.960 0.065 0.000 0.254 157 G C 0.771 175.599 174.900 -0.120 0.000 0.982 157 G CA 1.231 46.260 45.100 -0.118 0.000 0.632 157 G HN 2.280 nan 8.290 nan 0.000 0.529 158 A N 0.155 122.883 122.820 -0.154 0.000 2.354 158 A HA 0.660 5.019 4.320 0.065 0.000 0.269 158 A C 0.535 178.030 177.584 -0.148 0.000 1.109 158 A CA 0.494 52.459 52.037 -0.120 0.000 0.800 158 A CB 0.599 19.538 19.000 -0.102 0.000 1.045 158 A HN 0.715 nan 8.150 nan 0.000 0.489 159 K N 3.654 123.979 120.400 -0.125 0.000 2.266 159 K HA 0.411 4.770 4.320 0.065 0.000 0.274 159 K C -1.162 175.314 176.600 -0.207 0.000 1.090 159 K CA -0.390 55.779 56.287 -0.197 0.000 0.925 159 K CB 0.106 32.505 32.500 -0.168 0.000 1.225 159 K HN 0.515 nan 8.250 nan 0.000 0.458 160 L N 4.039 125.112 121.223 -0.250 0.000 2.330 160 L HA 0.474 4.852 4.340 0.065 0.000 0.271 160 L C -0.662 176.042 176.870 -0.277 0.000 1.013 160 L CA -0.633 54.119 54.840 -0.147 0.000 0.816 160 L CB 1.086 43.109 42.059 -0.060 0.000 1.287 160 L HN 0.669 nan 8.230 nan 0.000 0.435 161 W N 1.215 122.539 121.300 0.041 0.000 2.429 161 W HA 0.483 5.182 4.660 0.065 0.000 0.314 161 W C 0.380 176.968 176.519 0.115 0.000 1.062 161 W CA -0.376 57.011 57.345 0.069 0.000 1.211 161 W CB 1.199 30.699 29.460 0.067 0.000 1.305 161 W HN 0.396 nan 8.180 nan 0.000 0.476 162 E N 1.060 121.475 120.200 0.360 0.000 2.250 162 E HA 0.655 5.044 4.350 0.065 0.000 0.265 162 E C -1.129 175.753 176.600 0.470 0.000 1.033 162 E CA -1.014 55.633 56.400 0.413 0.000 0.888 162 E CB 2.361 32.349 29.700 0.479 0.000 1.151 162 E HN 0.121 nan 8.360 nan 0.000 0.412 163 V N 0.886 121.002 119.914 0.336 0.000 2.841 163 V HA 0.554 4.713 4.120 0.065 0.000 0.310 163 V C -1.053 174.856 176.094 -0.308 0.000 1.090 163 V CA -0.596 61.719 62.300 0.025 0.000 0.930 163 V CB 1.924 33.738 31.823 -0.015 0.000 1.014 163 V HN 0.778 nan 8.190 nan 0.000 0.425 164 A N 4.226 126.559 122.820 -0.812 0.000 2.317 164 A HA 0.867 5.225 4.320 0.065 0.000 0.327 164 A C -1.624 175.411 177.584 -0.916 0.000 1.178 164 A CA -0.314 51.057 52.037 -1.111 0.000 0.817 164 A CB 0.724 18.596 19.000 -1.880 0.000 1.189 164 A HN 0.736 nan 8.150 nan 0.000 0.489 165 Y N 0.924 120.858 120.300 -0.610 0.000 2.328 165 Y HA 0.508 5.096 4.550 0.063 0.000 0.333 165 Y C 0.977 176.588 175.900 -0.482 0.000 0.958 165 Y CA -0.333 57.481 58.100 -0.477 0.000 1.167 165 Y CB 2.050 40.325 38.460 -0.309 0.000 1.151 165 Y HN 0.832 nan 8.280 nan 0.000 0.470 166 G N 2.592 111.101 108.800 -0.485 0.000 2.395 166 G HA2 0.504 4.503 3.960 0.065 0.000 0.283 166 G HA3 0.504 4.503 3.960 0.065 0.000 0.283 166 G C -1.420 173.364 174.900 -0.192 0.000 1.178 166 G CA -0.231 44.611 45.100 -0.431 0.000 0.837 166 G HN 0.410 nan 8.290 nan 0.000 0.518 167 F N 0.522 120.600 119.950 0.214 0.000 2.539 167 F HA 0.238 4.802 4.527 0.063 0.000 0.328 167 F C 0.035 176.026 175.800 0.318 0.000 1.148 167 F CA -1.066 57.087 58.000 0.254 0.000 0.940 167 F CB 2.115 41.166 39.000 0.086 0.000 1.194 167 F HN 0.276 nan 8.300 nan 0.000 0.438 168 D N 3.737 124.430 120.400 0.490 0.000 2.368 168 D HA 0.005 4.683 4.640 0.065 0.000 0.268 168 D C 0.912 177.509 176.300 0.496 0.000 1.298 168 D CA 0.428 54.665 54.000 0.395 0.000 0.938 168 D CB 1.179 42.193 40.800 0.357 0.000 1.101 168 D HN 0.462 nan 8.370 nan 0.000 0.509 169 L N 4.019 125.435 121.223 0.323 0.000 2.446 169 L HA 0.187 4.565 4.340 0.065 0.000 0.219 169 L C 1.604 178.637 176.870 0.272 0.000 1.116 169 L CA 0.678 55.675 54.840 0.261 0.000 0.844 169 L CB -0.128 41.970 42.059 0.065 0.000 0.970 169 L HN 0.377 nan 8.230 nan 0.000 0.457 170 G N -0.763 108.170 108.800 0.221 0.000 2.751 170 G HA2 0.040 4.039 3.960 0.065 0.000 0.142 170 G HA3 0.040 4.039 3.960 0.065 0.000 0.142 170 G C 1.243 176.253 174.900 0.183 0.000 1.783 170 G CA 0.259 45.456 45.100 0.161 0.000 1.018 170 G HN 0.356 nan 8.290 nan 0.000 0.474 171 G N -0.622 108.251 108.800 0.121 0.000 2.562 171 G HA2 -0.266 3.733 3.960 0.065 0.000 0.223 171 G HA3 -0.266 3.733 3.960 0.065 0.000 0.223 171 G C 1.000 175.956 174.900 0.095 0.000 1.102 171 G CA 1.044 46.195 45.100 0.084 0.000 0.742 171 G HN 0.624 nan 8.290 nan 0.000 0.587 172 H N 0.328 119.428 119.070 0.050 0.000 3.038 172 H HA 0.165 4.760 4.556 0.065 0.000 0.338 172 H C 0.027 175.255 175.328 -0.167 0.000 1.041 172 H CA 0.481 56.484 56.048 -0.075 0.000 1.394 172 H CB 0.789 30.561 29.762 0.016 0.000 1.357 172 H HN -0.055 nan 8.280 nan 0.000 0.600 173 K N 5.187 125.582 120.400 -0.009 0.000 2.281 173 K HA 0.174 4.533 4.320 0.065 0.000 0.272 173 K C -1.285 175.190 176.600 -0.208 0.000 1.048 173 K CA -0.313 55.943 56.287 -0.052 0.000 0.898 173 K CB 0.109 32.577 32.500 -0.053 0.000 1.128 173 K HN 0.383 nan 8.250 nan 0.000 0.460 174 W N 0.000 121.371 121.300 0.119 0.000 2.388 174 W HA 0.000 4.700 4.660 0.067 0.000 0.303 174 W CA 0.000 57.388 57.345 0.072 0.000 1.226 174 W CB 0.000 29.386 29.460 -0.123 0.000 1.126 174 W HN 0.000 nan 8.180 nan 0.000 0.535