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 3llr_1_C DATA FIRST_RESID 9 DATA SEQUENCE EYEDGRGFGI GELVWGKLRG FSWWPGRIVS WWMTGRSRAA EGTRWVMWFG DATA SEQUENCE DGKFSVVCVE KLMPLSSFCS AFHQATYNKQ PMYRKAIYEV LQVASSRAGK DATA SEQUENCE LFXXXXXXXX XXXXKAVEVQ NKPMIEWALG GFQPSGPKGL EPP 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.569 176.600 -0.052 0.000 1.382 9 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 9 E CB 0.000 29.593 29.700 -0.178 0.000 0.812 10 Y N 0.751 121.121 120.300 0.117 0.000 4.409 10 Y HA -0.252 4.297 4.550 -0.001 0.000 0.228 10 Y C 0.389 176.342 175.900 0.088 0.000 1.108 10 Y CA 0.781 58.943 58.100 0.104 0.000 1.955 10 Y CB -0.989 37.550 38.460 0.131 0.000 1.615 10 Y HN 0.627 nan 8.280 nan 0.000 0.665 11 E N 1.910 122.219 120.200 0.182 0.000 2.392 11 E HA 0.019 4.369 4.350 -0.001 0.000 0.307 11 E C 0.394 177.057 176.600 0.105 0.000 1.505 11 E CA 0.296 56.773 56.400 0.128 0.000 1.716 11 E CB 0.035 29.790 29.700 0.092 0.000 1.450 11 E HN 0.490 nan 8.360 nan 0.000 0.484 12 D N -0.240 120.231 120.400 0.120 0.000 2.433 12 D HA 0.125 4.765 4.640 -0.001 0.000 0.211 12 D C 1.207 177.556 176.300 0.081 0.000 1.114 12 D CA 0.298 54.353 54.000 0.091 0.000 0.837 12 D CB 0.477 41.334 40.800 0.094 0.000 0.984 12 D HN 0.296 nan 8.370 nan 0.000 0.505 13 G N 1.184 110.035 108.800 0.086 0.000 2.162 13 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 13 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 13 G C 1.085 176.030 174.900 0.075 0.000 0.976 13 G CA 0.154 45.295 45.100 0.070 0.000 0.655 13 G HN 0.295 nan 8.290 nan 0.000 0.533 14 R N 0.647 121.207 120.500 0.100 0.000 2.320 14 R HA 0.377 4.717 4.340 -0.001 0.000 0.211 14 R C 1.787 178.186 176.300 0.166 0.000 0.931 14 R CA 1.098 57.275 56.100 0.129 0.000 1.071 14 R CB -0.641 29.741 30.300 0.137 0.000 1.025 14 R HN 1.597 nan 8.270 nan 0.000 0.495 15 G N 1.112 109.970 108.800 0.097 0.000 2.525 15 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 15 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 15 G C -0.081 174.879 174.900 0.099 0.000 1.238 15 G CA -0.222 44.883 45.100 0.008 0.000 0.926 15 G HN 0.285 nan 8.290 nan 0.000 0.574 16 F N -0.096 119.856 119.950 0.003 0.000 2.866 16 F HA -0.090 4.437 4.527 -0.000 0.000 0.254 16 F C 1.795 177.561 175.800 -0.056 0.000 1.009 16 F CA 1.238 59.220 58.000 -0.029 0.000 0.907 16 F CB -1.538 37.426 39.000 -0.061 0.000 0.859 16 F HN 1.351 nan 8.300 nan 0.000 0.842 17 G N 0.471 109.339 108.800 0.113 0.000 2.634 17 G HA2 0.464 4.424 3.960 -0.001 0.000 0.255 17 G HA3 0.464 4.424 3.960 -0.001 0.000 0.255 17 G C 0.236 175.242 174.900 0.177 0.000 1.205 17 G CA -0.889 44.309 45.100 0.163 0.000 0.884 17 G HN 0.378 nan 8.290 nan 0.000 0.549 18 I N 0.763 121.490 120.570 0.262 0.000 2.845 18 I HA 0.126 4.295 4.170 -0.001 0.000 0.296 18 I C 1.656 177.865 176.117 0.153 0.000 1.216 18 I CA 2.061 63.505 61.300 0.239 0.000 1.438 18 I CB 0.552 38.706 38.000 0.256 0.000 1.342 18 I HN 0.925 nan 8.210 nan 0.000 0.577 19 G N 3.898 112.780 108.800 0.136 0.000 2.217 19 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 19 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 19 G C 0.161 175.124 174.900 0.106 0.000 0.990 19 G CA -0.334 44.832 45.100 0.111 0.000 0.627 19 G HN 0.651 nan 8.290 nan 0.000 0.522 20 E N 0.651 120.917 120.200 0.110 0.000 2.344 20 E HA 0.430 4.779 4.350 -0.001 0.000 0.270 20 E C 0.605 177.287 176.600 0.136 0.000 1.021 20 E CA -0.255 56.208 56.400 0.104 0.000 0.887 20 E CB 0.692 30.453 29.700 0.101 0.000 0.997 20 E HN 0.401 nan 8.360 nan 0.000 0.429 21 L N 4.000 125.292 121.223 0.116 0.000 2.331 21 L HA 0.311 4.651 4.340 -0.001 0.000 0.278 21 L C 0.099 177.052 176.870 0.137 0.000 1.106 21 L CA -0.556 54.366 54.840 0.136 0.000 0.824 21 L CB 0.358 42.463 42.059 0.077 0.000 1.142 21 L HN 0.322 nan 8.230 nan 0.000 0.443 22 V N -0.825 119.182 119.914 0.156 0.000 3.130 22 V HA 0.578 4.698 4.120 -0.001 0.000 0.310 22 V C -1.427 174.767 176.094 0.166 0.000 1.158 22 V CA -1.048 61.392 62.300 0.233 0.000 1.029 22 V CB 1.894 33.898 31.823 0.301 0.000 1.057 22 V HN 0.668 nan 8.190 nan 0.000 0.436 23 W N 0.415 121.947 121.300 0.388 0.000 2.433 23 W HA 0.807 5.466 4.660 -0.001 0.000 0.315 23 W C 0.531 177.487 176.519 0.728 0.000 1.087 23 W CA -0.088 57.583 57.345 0.544 0.000 1.205 23 W CB 2.024 31.735 29.460 0.419 0.000 1.288 23 W HN 1.040 nan 8.180 nan 0.000 0.504 24 G N 2.298 111.733 108.800 1.058 0.000 2.495 24 G HA2 0.567 4.526 3.960 -0.001 0.000 0.318 24 G HA3 0.567 4.526 3.960 -0.001 0.000 0.318 24 G C -1.789 173.377 174.900 0.443 0.000 1.257 24 G CA -0.978 44.610 45.100 0.814 0.000 0.962 24 G HN 0.237 nan 8.290 nan 0.000 0.483 25 K N 2.012 122.339 120.400 -0.122 0.000 2.425 25 K HA 0.584 4.904 4.320 -0.001 0.000 0.259 25 K C -0.765 175.708 176.600 -0.212 0.000 0.978 25 K CA -0.493 55.450 56.287 -0.573 0.000 0.883 25 K CB 0.767 32.366 32.500 -1.501 0.000 1.110 25 K HN 0.334 nan 8.250 nan 0.000 0.436 26 L N 3.181 124.334 121.223 -0.116 0.000 2.331 26 L HA 0.561 4.900 4.340 -0.001 0.000 0.275 26 L C 0.131 177.016 176.870 0.026 0.000 1.022 26 L CA -1.499 53.339 54.840 -0.002 0.000 0.812 26 L CB 1.541 43.615 42.059 0.026 0.000 1.257 26 L HN 0.564 nan 8.230 nan 0.000 0.435 27 R N 1.466 121.971 120.500 0.008 0.000 2.486 27 R HA 0.202 4.541 4.340 -0.001 0.000 0.303 27 R C 0.887 177.107 176.300 -0.134 0.000 0.958 27 R CA 1.220 57.288 56.100 -0.055 0.000 1.077 27 R CB -0.295 29.975 30.300 -0.049 0.000 0.921 27 R HN 0.823 nan 8.270 nan 0.000 0.406 28 G N 2.518 111.179 108.800 -0.232 0.000 2.176 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 28 G C -0.271 174.249 174.900 -0.634 0.000 0.979 28 G CA 0.179 45.012 45.100 -0.445 0.000 0.641 28 G HN 0.477 nan 8.290 nan 0.000 0.530 29 F N 1.254 121.116 119.950 -0.146 0.000 2.538 29 F HA 0.743 5.269 4.527 -0.002 0.000 0.325 29 F C 0.849 176.594 175.800 -0.092 0.000 1.066 29 F CA -0.705 57.212 58.000 -0.138 0.000 0.946 29 F CB 1.965 40.828 39.000 -0.230 0.000 1.199 29 F HN -0.004 nan 8.300 nan 0.000 0.473 30 S N 0.261 116.112 115.700 0.251 0.000 2.585 30 S HA 0.078 4.547 4.470 -0.001 0.000 0.273 30 S C -0.904 173.934 174.600 0.396 0.000 1.339 30 S CA -0.642 57.713 58.200 0.258 0.000 1.028 30 S CB 0.257 63.621 63.200 0.273 0.000 0.906 30 S HN 0.427 nan 8.310 nan 0.000 0.528 31 W N 2.264 123.779 121.300 0.358 0.000 2.435 31 W HA 0.055 4.715 4.660 0.000 0.000 0.337 31 W C 0.267 177.275 176.519 0.816 0.000 1.300 31 W CA 0.478 58.117 57.345 0.490 0.000 1.298 31 W CB 0.265 29.895 29.460 0.282 0.000 1.217 31 W HN 0.475 nan 8.180 nan 0.000 0.565 32 W N 6.428 128.220 121.300 0.819 0.000 2.883 32 W HA 0.273 4.934 4.660 0.001 0.000 0.335 32 W C -2.482 174.385 176.519 0.580 0.000 1.083 32 W CA -2.785 54.921 57.345 0.602 0.000 1.233 32 W CB 2.022 31.533 29.460 0.085 0.000 1.412 32 W HN 0.119 nan 8.180 nan 0.000 0.490 33 P HA 0.313 nan 4.420 nan 0.000 0.271 33 P C -0.162 177.474 177.300 0.559 0.000 1.216 33 P CA 0.563 63.621 63.100 -0.069 0.000 0.771 33 P CB 1.122 32.583 31.700 -0.397 0.000 0.864 34 G N 1.784 110.848 108.800 0.440 0.000 2.645 34 G HA2 0.692 4.651 3.960 -0.001 0.000 0.292 34 G HA3 0.692 4.651 3.960 -0.001 0.000 0.292 34 G C -1.706 173.274 174.900 0.133 0.000 1.415 34 G CA -0.955 44.274 45.100 0.215 0.000 0.785 34 G HN 0.615 nan 8.290 nan 0.000 0.483 35 R N -0.605 119.814 120.500 -0.135 0.000 2.686 35 R HA 0.642 4.982 4.340 -0.001 0.000 0.283 35 R C -0.864 175.420 176.300 -0.027 0.000 0.978 35 R CA -0.952 55.150 56.100 0.002 0.000 0.897 35 R CB 1.722 32.057 30.300 0.059 0.000 1.192 35 R HN 0.311 nan 8.270 nan 0.000 0.457 36 I N 3.914 124.516 120.570 0.053 0.000 2.517 36 I HA 0.076 4.246 4.170 -0.001 0.000 0.285 36 I C 0.757 176.962 176.117 0.147 0.000 1.106 36 I CA -0.167 61.178 61.300 0.076 0.000 1.402 36 I CB 0.589 38.637 38.000 0.080 0.000 1.399 36 I HN 0.588 nan 8.210 nan 0.000 0.535 37 V N 3.231 123.270 119.914 0.208 0.000 3.046 37 V HA 0.644 4.764 4.120 -0.001 0.000 0.316 37 V C 0.178 176.474 176.094 0.337 0.000 1.104 37 V CA -0.890 61.544 62.300 0.224 0.000 1.006 37 V CB 1.755 33.676 31.823 0.164 0.000 1.058 37 V HN 0.725 nan 8.190 nan 0.000 0.440 38 S N 2.389 118.216 115.700 0.211 0.000 2.585 38 S HA 0.162 4.632 4.470 -0.001 0.000 0.273 38 S C 0.910 175.494 174.600 -0.027 0.000 1.339 38 S CA 0.052 58.356 58.200 0.174 0.000 1.028 38 S CB 0.526 63.820 63.200 0.155 0.000 0.906 38 S HN 1.163 nan 8.310 nan 0.000 0.528 39 W N 3.959 125.147 121.300 -0.186 0.000 2.421 39 W HA -0.084 4.575 4.660 -0.001 0.000 0.270 39 W C 1.191 177.382 176.519 -0.546 0.000 1.233 39 W CA 0.206 57.203 57.345 -0.580 0.000 1.226 39 W CB -0.789 28.420 29.460 -0.419 0.000 1.121 39 W HN 0.737 nan 8.180 nan 0.000 0.579 40 W N 2.124 122.660 121.300 -1.273 0.000 2.392 40 W HA -0.156 4.503 4.660 -0.000 0.000 0.279 40 W C 2.451 178.519 176.519 -0.751 0.000 1.225 40 W CA 2.223 58.806 57.345 -1.271 0.000 1.233 40 W CB -0.632 28.254 29.460 -0.956 0.000 1.122 40 W HN 0.084 nan 8.180 nan 0.000 0.561 41 M N -0.704 118.648 119.600 -0.414 0.000 2.428 41 M HA 0.115 4.594 4.480 -0.001 0.000 0.239 41 M C 1.526 177.406 176.300 -0.700 0.000 1.121 41 M CA 1.452 56.521 55.300 -0.385 0.000 1.019 41 M CB -0.535 31.938 32.600 -0.212 0.000 1.485 41 M HN -0.220 nan 8.290 nan 0.000 0.484 42 T N -3.139 110.832 114.554 -0.971 0.000 3.009 42 T HA 0.334 4.684 4.350 -0.001 0.000 0.258 42 T C 1.689 175.935 174.700 -0.757 0.000 1.063 42 T CA 0.837 62.088 62.100 -1.414 0.000 1.139 42 T CB -0.375 67.471 68.868 -1.705 0.000 0.890 42 T HN 0.768 nan 8.240 nan 0.000 0.471 43 G N 1.860 110.360 108.800 -0.500 0.000 2.147 43 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 43 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 43 G C 0.498 175.302 174.900 -0.159 0.000 1.005 43 G CA 0.361 45.309 45.100 -0.253 0.000 0.713 43 G HN 0.620 nan 8.290 nan 0.000 0.515 44 R N -0.446 119.930 120.500 -0.207 0.000 2.769 44 R HA 0.763 5.102 4.340 -0.001 0.000 0.117 44 R C 0.332 176.708 176.300 0.127 0.000 1.152 44 R CA 0.128 56.205 56.100 -0.038 0.000 0.887 44 R CB -0.457 29.811 30.300 -0.054 0.000 1.099 44 R HN 0.226 nan 8.270 nan 0.000 0.398 45 S N 0.210 116.023 115.700 0.189 0.000 2.638 45 S HA 0.481 4.950 4.470 -0.001 0.000 0.302 45 S C -0.415 174.180 174.600 -0.008 0.000 1.096 45 S CA -0.788 57.414 58.200 0.003 0.000 0.953 45 S CB 2.155 65.336 63.200 -0.032 0.000 1.107 45 S HN 0.197 nan 8.310 nan 0.000 0.503 46 R N 0.961 121.037 120.500 -0.708 0.000 2.638 46 R HA 0.263 4.603 4.340 -0.001 0.000 0.268 46 R C 0.252 176.501 176.300 -0.085 0.000 1.006 46 R CA 0.039 55.740 56.100 -0.666 0.000 1.088 46 R CB 0.106 29.816 30.300 -0.984 0.000 0.950 46 R HN 0.686 nan 8.270 nan 0.000 0.419 47 A N 2.469 125.348 122.820 0.098 0.000 2.401 47 A HA 0.464 4.783 4.320 -0.001 0.000 0.259 47 A C 0.288 177.839 177.584 -0.055 0.000 1.103 47 A CA -0.303 51.710 52.037 -0.040 0.000 0.789 47 A CB 0.608 19.570 19.000 -0.063 0.000 1.035 47 A HN 0.825 nan 8.150 nan 0.000 0.491 48 A N 1.950 124.715 122.820 -0.092 0.000 2.448 48 A HA 0.447 4.767 4.320 -0.001 0.000 0.239 48 A C 0.627 178.196 177.584 -0.025 0.000 1.080 48 A CA 0.234 52.231 52.037 -0.066 0.000 0.779 48 A CB -0.193 18.763 19.000 -0.073 0.000 1.026 48 A HN 1.069 nan 8.150 nan 0.000 0.499 49 E N 0.220 120.413 120.200 -0.010 0.000 2.442 49 E HA 0.353 4.703 4.350 -0.001 0.000 0.262 49 E C 0.897 177.503 176.600 0.010 0.000 1.004 49 E CA 0.168 56.580 56.400 0.020 0.000 0.928 49 E CB 0.066 29.776 29.700 0.018 0.000 0.937 49 E HN 1.922 nan 8.360 nan 0.000 0.446 50 G N 2.404 111.221 108.800 0.029 0.000 2.184 50 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 50 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 50 G C 0.278 175.158 174.900 -0.034 0.000 0.975 50 G CA 0.669 45.775 45.100 0.010 0.000 0.642 50 G HN 1.197 nan 8.290 nan 0.000 0.536 51 T N -2.526 111.999 114.554 -0.050 0.000 2.930 51 T HA 0.846 5.196 4.350 -0.001 0.000 0.290 51 T C -0.501 174.105 174.700 -0.157 0.000 1.052 51 T CA -0.912 61.112 62.100 -0.126 0.000 1.017 51 T CB 2.822 71.591 68.868 -0.165 0.000 1.137 51 T HN 0.338 nan 8.240 nan 0.000 0.511 52 R N 0.299 120.643 120.500 -0.260 0.000 2.725 52 R HA 0.306 4.645 4.340 -0.001 0.000 0.277 52 R C -1.583 174.576 176.300 -0.236 0.000 0.987 52 R CA -0.593 55.311 56.100 -0.326 0.000 0.901 52 R CB 1.675 31.717 30.300 -0.429 0.000 1.207 52 R HN 0.805 nan 8.270 nan 0.000 0.463 53 W N 1.703 123.022 121.300 0.032 0.000 2.311 53 W HA 0.358 5.017 4.660 -0.002 0.000 0.310 53 W C 0.426 176.905 176.519 -0.066 0.000 1.274 53 W CA -0.388 56.983 57.345 0.043 0.000 1.215 53 W CB 1.203 30.754 29.460 0.151 0.000 1.227 53 W HN 0.133 nan 8.180 nan 0.000 0.523 54 V N 7.113 127.057 119.914 0.051 0.000 2.540 54 V HA 0.526 4.646 4.120 -0.001 0.000 0.302 54 V C -0.594 175.274 176.094 -0.377 0.000 1.035 54 V CA -1.267 60.872 62.300 -0.269 0.000 0.873 54 V CB 1.561 33.011 31.823 -0.621 0.000 0.992 54 V HN 0.570 nan 8.190 nan 0.000 0.428 55 M N 7.614 127.045 119.600 -0.282 0.000 2.084 55 M HA 0.448 4.928 4.480 -0.001 0.000 0.351 55 M C -1.247 174.735 176.300 -0.530 0.000 1.240 55 M CA -0.390 54.673 55.300 -0.394 0.000 1.083 55 M CB 0.616 33.082 32.600 -0.225 0.000 1.593 55 M HN 0.812 nan 8.290 nan 0.000 0.463 56 W N 4.740 125.915 121.300 -0.208 0.000 2.238 56 W HA 0.322 4.981 4.660 -0.001 0.000 0.321 56 W C -0.581 175.872 176.519 -0.110 0.000 1.293 56 W CA -0.485 56.820 57.345 -0.067 0.000 1.204 56 W CB 0.200 29.623 29.460 -0.061 0.000 1.167 56 W HN 0.476 nan 8.180 nan 0.000 0.553 57 F N 1.701 121.915 119.950 0.439 0.000 2.444 57 F HA 0.431 4.957 4.527 -0.001 0.000 0.331 57 F C 1.508 177.568 175.800 0.433 0.000 1.167 57 F CA 1.594 59.773 58.000 0.299 0.000 1.262 57 F CB 0.772 39.868 39.000 0.160 0.000 1.196 57 F HN 0.693 nan 8.300 nan 0.000 0.583 58 G N 1.651 110.746 108.800 0.493 0.000 4.391 58 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.210 58 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.210 58 G C 0.563 175.610 174.900 0.245 0.000 1.547 58 G CA 0.281 45.619 45.100 0.397 0.000 1.103 58 G HN 0.720 nan 8.290 nan 0.000 0.637 59 D N 0.884 121.396 120.400 0.186 0.000 2.474 59 D HA 0.415 5.054 4.640 -0.001 0.000 0.213 59 D C 1.727 178.023 176.300 -0.006 0.000 1.120 59 D CA 1.267 55.307 54.000 0.066 0.000 0.836 59 D CB -0.149 40.656 40.800 0.007 0.000 1.019 59 D HN 1.994 nan 8.370 nan 0.000 0.507 60 G N 0.981 109.770 108.800 -0.018 0.000 2.153 60 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.252 60 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.252 60 G C 0.130 174.761 174.900 -0.448 0.000 0.994 60 G CA 0.305 45.279 45.100 -0.209 0.000 0.698 60 G HN 0.441 nan 8.290 nan 0.000 0.521 61 K N -0.892 119.380 120.400 -0.213 0.000 2.219 61 K HA 0.536 4.856 4.320 -0.001 0.000 0.258 61 K C -0.084 176.352 176.600 -0.274 0.000 1.008 61 K CA -0.014 56.158 56.287 -0.192 0.000 0.928 61 K CB 0.453 32.984 32.500 0.052 0.000 0.983 61 K HN 0.138 nan 8.250 nan 0.000 0.484 62 F N 0.092 120.138 119.950 0.160 0.000 2.469 62 F HA 0.304 4.830 4.527 -0.002 0.000 0.332 62 F C 0.195 176.217 175.800 0.369 0.000 1.103 62 F CA -0.600 57.501 58.000 0.170 0.000 0.979 62 F CB 2.036 41.090 39.000 0.091 0.000 1.137 62 F HN 0.283 nan 8.300 nan 0.000 0.463 63 S N 1.322 117.322 115.700 0.500 0.000 2.546 63 S HA 0.466 4.935 4.470 -0.001 0.000 0.272 63 S C -1.017 173.527 174.600 -0.093 0.000 1.140 63 S CA -0.824 57.562 58.200 0.310 0.000 0.920 63 S CB 2.011 65.495 63.200 0.474 0.000 1.083 63 S HN 0.277 nan 8.310 nan 0.000 0.476 64 V N 3.076 122.691 119.914 -0.498 0.000 2.488 64 V HA 0.416 4.536 4.120 -0.001 0.000 0.277 64 V C -0.328 175.589 176.094 -0.295 0.000 1.046 64 V CA -0.163 61.712 62.300 -0.707 0.000 0.986 64 V CB 0.835 32.181 31.823 -0.796 0.000 0.989 64 V HN 0.671 nan 8.190 nan 0.000 0.475 65 V N 4.371 124.132 119.914 -0.255 0.000 2.638 65 V HA 0.334 4.454 4.120 -0.001 0.000 0.306 65 V C 0.169 176.164 176.094 -0.165 0.000 1.052 65 V CA -0.881 61.337 62.300 -0.137 0.000 0.885 65 V CB 1.913 33.702 31.823 -0.057 0.000 0.999 65 V HN 1.123 nan 8.190 nan 0.000 0.424 66 C N 3.722 122.951 119.300 -0.119 0.000 2.676 66 C HA 0.396 4.856 4.460 -0.001 0.000 0.416 66 C C 2.141 177.055 174.990 -0.126 0.000 1.299 66 C CA 0.175 59.130 59.018 -0.106 0.000 2.048 66 C CB 0.142 27.844 27.740 -0.063 0.000 2.713 66 C HN 1.073 nan 8.230 nan 0.000 0.624 67 V N -0.058 119.777 119.914 -0.132 0.000 2.720 67 V HA -0.127 3.992 4.120 -0.001 0.000 0.256 67 V C 2.094 178.137 176.094 -0.085 0.000 1.082 67 V CA 2.176 64.356 62.300 -0.201 0.000 1.101 67 V CB -1.149 30.643 31.823 -0.052 0.000 0.693 67 V HN 0.946 nan 8.190 nan 0.000 0.479 68 E N 0.580 120.781 120.200 0.001 0.000 2.268 68 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 68 E C 1.637 178.311 176.600 0.124 0.000 0.995 68 E CA 0.817 57.260 56.400 0.072 0.000 0.836 68 E CB -0.138 29.596 29.700 0.057 0.000 0.763 68 E HN 0.522 nan 8.360 nan 0.000 0.491 69 K N 0.148 120.588 120.400 0.066 0.000 2.498 69 K HA 0.260 4.580 4.320 -0.001 0.000 0.207 69 K C -0.397 176.325 176.600 0.204 0.000 1.033 69 K CA 0.023 56.363 56.287 0.089 0.000 1.138 69 K CB 0.507 32.976 32.500 -0.052 0.000 0.860 69 K HN 0.111 nan 8.250 nan 0.000 0.490 70 L N 0.676 121.998 121.223 0.166 0.000 2.362 70 L HA 0.554 4.893 4.340 -0.001 0.000 0.271 70 L C -0.333 176.689 176.870 0.253 0.000 1.002 70 L CA -0.604 54.282 54.840 0.077 0.000 0.818 70 L CB 1.932 43.552 42.059 -0.733 0.000 1.298 70 L HN -0.138 nan 8.230 nan 0.000 0.420 71 M N 3.456 123.328 119.600 0.453 0.000 2.518 71 M HA 0.484 4.964 4.480 -0.001 0.000 0.300 71 M C -2.601 174.053 176.300 0.591 0.000 1.175 71 M CA -1.775 53.796 55.300 0.451 0.000 0.890 71 M CB 3.049 35.694 32.600 0.075 0.000 1.710 71 M HN 0.214 nan 8.290 nan 0.000 0.453 72 P HA 0.001 nan 4.420 nan 0.000 0.269 72 P C 0.460 177.976 177.300 0.361 0.000 1.215 72 P CA -0.282 63.000 63.100 0.303 0.000 0.780 72 P CB 0.743 32.495 31.700 0.087 0.000 0.898 73 L N 3.258 124.626 121.223 0.242 0.000 2.129 73 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 73 L C 2.337 179.454 176.870 0.411 0.000 1.087 73 L CA 2.612 57.612 54.840 0.266 0.000 0.757 73 L CB -1.550 40.516 42.059 0.012 0.000 0.896 73 L HN 0.468 nan 8.230 nan 0.000 0.434 74 S N -2.258 113.505 115.700 0.105 0.000 2.465 74 S HA -0.116 4.353 4.470 -0.001 0.000 0.241 74 S C 1.504 176.272 174.600 0.281 0.000 1.000 74 S CA 1.071 59.330 58.200 0.098 0.000 0.964 74 S CB -0.921 62.230 63.200 -0.081 0.000 0.763 74 S HN 0.477 nan 8.310 nan 0.000 0.512 75 S N 1.531 117.382 115.700 0.251 0.000 2.930 75 S HA 0.324 4.793 4.470 -0.001 0.000 0.257 75 S C 0.392 175.012 174.600 0.033 0.000 1.208 75 S CA -0.555 57.703 58.200 0.096 0.000 1.233 75 S CB -0.846 62.338 63.200 -0.026 0.000 0.900 75 S HN 0.566 nan 8.310 nan 0.000 0.472 76 F N 1.059 121.093 119.950 0.140 0.000 2.113 76 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 76 F C 2.246 177.970 175.800 -0.127 0.000 1.103 76 F CA 1.363 59.458 58.000 0.159 0.000 1.248 76 F CB -0.302 38.864 39.000 0.275 0.000 0.999 76 F HN 0.343 nan 8.300 nan 0.000 0.475 77 C N -0.291 119.059 119.300 0.082 0.000 2.432 77 C HA -0.103 4.356 4.460 -0.001 0.000 0.280 77 C C 2.931 177.780 174.990 -0.235 0.000 1.353 77 C CA 1.321 60.317 59.018 -0.038 0.000 1.766 77 C CB -1.410 26.336 27.740 0.010 0.000 1.924 77 C HN 0.519 nan 8.230 nan 0.000 0.509 78 S N 0.989 116.507 115.700 -0.303 0.000 2.371 78 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 78 S C 2.122 176.345 174.600 -0.628 0.000 1.029 78 S CA 1.382 59.349 58.200 -0.388 0.000 0.978 78 S CB -0.272 62.713 63.200 -0.359 0.000 0.833 78 S HN 0.735 nan 8.310 nan 0.000 0.466 79 A N 0.591 122.845 122.820 -0.943 0.000 1.956 79 A HA 0.341 4.660 4.320 -0.001 0.000 0.212 79 A C 0.661 177.577 177.584 -1.113 0.000 1.188 79 A CA -0.120 51.164 52.037 -1.255 0.000 0.675 79 A CB -0.384 17.321 19.000 -2.159 0.000 0.845 79 A HN 0.404 nan 8.150 nan 0.000 0.455 80 F N 2.314 121.477 119.950 -1.312 0.000 2.529 80 F HA 0.308 4.835 4.527 -0.001 0.000 0.365 80 F C -0.019 175.367 175.800 -0.689 0.000 1.102 80 F CA 0.109 57.615 58.000 -0.823 0.000 1.271 80 F CB 0.319 38.708 39.000 -1.017 0.000 1.120 80 F HN 0.251 nan 8.300 nan 0.000 0.579 81 H N 5.742 124.271 119.070 -0.901 0.000 2.840 81 H HA 0.099 4.655 4.556 -0.001 0.000 0.340 81 H C 0.330 175.127 175.328 -0.884 0.000 1.004 81 H CA -0.455 55.179 56.048 -0.689 0.000 1.288 81 H CB 1.992 31.531 29.762 -0.372 0.000 1.607 81 H HN 0.677 nan 8.280 nan 0.000 0.522 82 Q N 3.284 122.785 119.800 -0.499 0.000 2.167 82 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 82 Q C 1.887 177.864 176.000 -0.037 0.000 0.970 82 Q CA 1.791 57.471 55.803 -0.205 0.000 0.855 82 Q CB 0.110 28.873 28.738 0.042 0.000 0.911 82 Q HN 0.785 nan 8.270 nan 0.000 0.438 83 A N -0.870 121.908 122.820 -0.070 0.000 1.930 83 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 83 A C 2.234 179.761 177.584 -0.095 0.000 1.175 83 A CA 1.850 53.857 52.037 -0.049 0.000 0.627 83 A CB -0.901 18.065 19.000 -0.058 0.000 0.815 83 A HN 0.475 nan 8.150 nan 0.000 0.443 84 T N -1.619 112.805 114.554 -0.217 0.000 2.777 84 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 84 T C 1.785 176.285 174.700 -0.333 0.000 1.040 84 T CA 1.564 63.444 62.100 -0.368 0.000 1.141 84 T CB -0.455 68.001 68.868 -0.686 0.000 0.868 84 T HN 0.554 nan 8.240 nan 0.000 0.444 85 Y N 2.779 122.873 120.300 -0.343 0.000 2.165 85 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 85 Y C 2.187 178.142 175.900 0.092 0.000 1.155 85 Y CA 1.370 59.526 58.100 0.094 0.000 1.164 85 Y CB -0.349 38.256 38.460 0.242 0.000 0.978 85 Y HN 0.123 nan 8.280 nan 0.000 0.513 86 N N 0.089 118.900 118.700 0.185 0.000 2.309 86 N HA -0.131 4.608 4.740 -0.001 0.000 0.182 86 N C 1.558 177.079 175.510 0.020 0.000 1.018 86 N CA 1.145 54.262 53.050 0.112 0.000 0.876 86 N CB -0.149 38.408 38.487 0.116 0.000 0.972 86 N HN 0.417 nan 8.380 nan 0.000 0.434 87 K N 0.502 120.897 120.400 -0.008 0.000 2.202 87 K HA 0.129 4.449 4.320 -0.001 0.000 0.201 87 K C 0.087 176.689 176.600 0.002 0.000 1.051 87 K CA 0.485 56.766 56.287 -0.010 0.000 0.977 87 K CB 0.345 32.831 32.500 -0.023 0.000 0.792 87 K HN 0.295 nan 8.250 nan 0.000 0.469 88 Q N 0.990 120.795 119.800 0.009 0.000 2.357 88 Q HA 0.172 4.512 4.340 -0.001 0.000 0.266 88 Q C -2.077 173.966 176.000 0.072 0.000 1.021 88 Q CA -1.945 53.908 55.803 0.083 0.000 0.784 88 Q CB 1.791 30.643 28.738 0.191 0.000 1.243 88 Q HN -0.061 nan 8.270 nan 0.000 0.465 89 P HA -0.207 nan 4.420 nan 0.000 0.216 89 P C 1.108 178.456 177.300 0.080 0.000 1.150 89 P CA 1.128 64.239 63.100 0.018 0.000 0.837 89 P CB 0.290 32.002 31.700 0.019 0.000 0.786 90 M N -1.356 118.357 119.600 0.188 0.000 2.159 90 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 90 M C 2.262 178.775 176.300 0.354 0.000 1.063 90 M CA 1.611 57.092 55.300 0.302 0.000 1.110 90 M CB -1.413 31.417 32.600 0.384 0.000 1.374 90 M HN -0.198 nan 8.290 nan 0.000 0.411 91 Y N 0.436 120.826 120.300 0.150 0.000 2.181 91 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 91 Y C 2.177 178.002 175.900 -0.126 0.000 1.146 91 Y CA 1.992 59.934 58.100 -0.264 0.000 1.164 91 Y CB -0.165 38.166 38.460 -0.215 0.000 0.982 91 Y HN 0.196 nan 8.280 nan 0.000 0.515 92 R N 0.136 120.620 120.500 -0.028 0.000 2.096 92 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 92 R C 2.335 178.650 176.300 0.025 0.000 1.127 92 R CA 1.679 57.692 56.100 -0.145 0.000 0.968 92 R CB -0.337 29.712 30.300 -0.419 0.000 0.861 92 R HN 0.300 nan 8.270 nan 0.000 0.440 93 K N 0.804 121.223 120.400 0.031 0.000 2.057 93 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 93 K C 2.118 178.797 176.600 0.131 0.000 1.050 93 K CA 1.293 57.634 56.287 0.090 0.000 0.935 93 K CB -0.068 32.493 32.500 0.102 0.000 0.715 93 K HN 0.149 nan 8.250 nan 0.000 0.439 94 A N 1.487 124.339 122.820 0.054 0.000 1.902 94 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 94 A C 2.009 179.496 177.584 -0.161 0.000 1.181 94 A CA 1.261 53.296 52.037 -0.002 0.000 0.623 94 A CB -0.484 18.387 19.000 -0.216 0.000 0.818 94 A HN 0.266 nan 8.150 nan 0.000 0.443 95 I N -1.550 118.905 120.570 -0.192 0.000 2.179 95 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 95 I C 2.393 178.516 176.117 0.010 0.000 1.088 95 I CA 1.638 62.899 61.300 -0.064 0.000 1.357 95 I CB -1.590 36.513 38.000 0.172 0.000 1.051 95 I HN 0.548 nan 8.210 nan 0.000 0.409 96 Y N 2.144 122.424 120.300 -0.032 0.000 2.081 96 Y HA -0.296 4.253 4.550 -0.001 0.000 0.280 96 Y C 2.623 178.456 175.900 -0.111 0.000 1.163 96 Y CA 2.218 60.292 58.100 -0.042 0.000 1.135 96 Y CB -0.243 38.214 38.460 -0.006 0.000 0.970 96 Y HN 0.262 nan 8.280 nan 0.000 0.498 97 E N -1.039 119.136 120.200 -0.043 0.000 2.072 97 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 97 E C 2.292 178.521 176.600 -0.619 0.000 0.985 97 E CA 1.390 57.650 56.400 -0.234 0.000 0.801 97 E CB -0.439 29.241 29.700 -0.033 0.000 0.750 97 E HN 0.379 nan 8.360 nan 0.000 0.452 98 V N 1.157 120.592 119.914 -0.797 0.000 2.427 98 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 98 V C 1.914 177.805 176.094 -0.339 0.000 1.051 98 V CA 1.363 63.156 62.300 -0.845 0.000 1.048 98 V CB -0.119 31.300 31.823 -0.674 0.000 0.666 98 V HN 0.246 nan 8.190 nan 0.000 0.456 99 L N -0.833 120.270 121.223 -0.200 0.000 2.240 99 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 99 L C 2.695 179.529 176.870 -0.061 0.000 1.106 99 L CA 0.818 55.653 54.840 -0.008 0.000 0.793 99 L CB -0.575 41.498 42.059 0.024 0.000 0.927 99 L HN 0.315 nan 8.230 nan 0.000 0.446 100 Q N -0.108 119.545 119.800 -0.245 0.000 2.084 100 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 100 Q C 2.420 178.347 176.000 -0.122 0.000 0.978 100 Q CA 1.416 57.073 55.803 -0.243 0.000 0.844 100 Q CB -0.320 28.194 28.738 -0.373 0.000 0.898 100 Q HN 0.378 nan 8.270 nan 0.000 0.426 101 V N 1.196 121.033 119.914 -0.129 0.000 2.307 101 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 101 V C 2.451 178.550 176.094 0.008 0.000 1.045 101 V CA 1.711 63.980 62.300 -0.051 0.000 1.024 101 V CB -1.155 30.640 31.823 -0.046 0.000 0.651 101 V HN 0.323 nan 8.190 nan 0.000 0.449 102 A N 1.054 123.898 122.820 0.040 0.000 1.873 102 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 102 A C 2.554 180.303 177.584 0.275 0.000 1.193 102 A CA 2.806 54.945 52.037 0.170 0.000 0.629 102 A CB -0.962 18.196 19.000 0.262 0.000 0.826 102 A HN 0.700 nan 8.150 nan 0.000 0.447 103 S N -0.895 114.917 115.700 0.187 0.000 2.402 103 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 103 S C 2.094 176.637 174.600 -0.094 0.000 1.021 103 S CA 1.528 59.655 58.200 -0.122 0.000 0.974 103 S CB -0.678 62.377 63.200 -0.241 0.000 0.800 103 S HN 0.599 nan 8.310 nan 0.000 0.484 104 S N 2.037 117.716 115.700 -0.036 0.000 2.355 104 S HA -0.078 4.391 4.470 -0.001 0.000 0.222 104 S C 2.141 176.733 174.600 -0.013 0.000 1.031 104 S CA 0.932 59.111 58.200 -0.035 0.000 0.993 104 S CB -0.381 62.806 63.200 -0.022 0.000 0.859 104 S HN 0.617 nan 8.310 nan 0.000 0.453 105 R N 0.631 121.142 120.500 0.020 0.000 2.081 105 R HA 0.016 4.356 4.340 -0.001 0.000 0.235 105 R C 2.530 178.851 176.300 0.034 0.000 1.131 105 R CA 1.395 57.512 56.100 0.029 0.000 0.960 105 R CB -0.546 29.778 30.300 0.040 0.000 0.856 105 R HN 0.495 nan 8.270 nan 0.000 0.436 106 A N 0.092 122.956 122.820 0.073 0.000 2.167 106 A HA 0.139 4.458 4.320 -0.001 0.000 0.214 106 A C 1.446 179.036 177.584 0.011 0.000 1.151 106 A CA 0.859 52.958 52.037 0.102 0.000 0.735 106 A CB -0.241 18.949 19.000 0.317 0.000 0.802 106 A HN 0.484 nan 8.150 nan 0.000 0.467 107 G N -0.646 108.121 108.800 -0.055 0.000 2.198 107 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 107 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 107 G C 0.104 174.879 174.900 -0.208 0.000 1.042 107 G CA 0.619 45.655 45.100 -0.106 0.000 0.791 107 G HN 0.714 nan 8.290 nan 0.000 0.502 108 K N 0.075 120.266 120.400 -0.349 0.000 2.285 108 K HA 0.635 4.954 4.320 -0.001 0.000 0.286 108 K C 0.146 176.270 176.600 -0.793 0.000 1.072 108 K CA -0.733 55.149 56.287 -0.676 0.000 0.913 108 K CB 0.341 32.121 32.500 -1.200 0.000 1.067 108 K HN 0.036 nan 8.250 nan 0.000 0.479 109 L N 6.005 126.802 121.223 -0.710 0.000 2.307 109 L HA 0.507 4.846 4.340 -0.001 0.000 0.282 109 L C -0.554 175.877 176.870 -0.731 0.000 1.051 109 L CA 0.054 54.572 54.840 -0.538 0.000 0.804 109 L CB 0.507 42.391 42.059 -0.292 0.000 1.197 109 L HN 0.611 nan 8.230 nan 0.000 0.431 124 A N 1.406 124.201 122.820 -0.042 0.000 1.908 124 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 124 A C 2.508 180.045 177.584 -0.077 0.000 1.181 124 A CA 2.828 54.836 52.037 -0.049 0.000 0.627 124 A CB -0.934 18.028 19.000 -0.063 0.000 0.818 124 A HN 1.348 nan 8.150 nan 0.000 0.445 125 V N -2.328 117.475 119.914 -0.184 0.000 2.515 125 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 125 V C 1.909 178.017 176.094 0.023 0.000 1.058 125 V CA 2.239 64.373 62.300 -0.276 0.000 1.064 125 V CB -1.028 30.500 31.823 -0.491 0.000 0.675 125 V HN 0.585 nan 8.190 nan 0.000 0.461 126 E N 0.479 120.706 120.200 0.043 0.000 2.106 126 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 126 E C 2.270 178.947 176.600 0.128 0.000 0.984 126 E CA 1.542 58.029 56.400 0.145 0.000 0.806 126 E CB -0.122 29.647 29.700 0.114 0.000 0.750 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 V N 0.969 120.928 119.914 0.074 0.000 2.323 127 V HA -0.242 3.878 4.120 -0.001 0.000 0.244 127 V C 2.108 178.230 176.094 0.045 0.000 1.041 127 V CA 1.682 64.014 62.300 0.054 0.000 1.025 127 V CB -0.390 31.455 31.823 0.037 0.000 0.656 127 V HN 0.219 nan 8.190 nan 0.000 0.451 128 Q N -0.139 119.704 119.800 0.072 0.000 2.230 128 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 128 Q C 2.053 178.044 176.000 -0.016 0.000 0.963 128 Q CA 1.372 57.206 55.803 0.052 0.000 0.866 128 Q CB -0.262 28.591 28.738 0.192 0.000 0.931 128 Q HN 0.712 nan 8.270 nan 0.000 0.452 129 N N 0.453 119.210 118.700 0.095 0.000 2.166 129 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 129 N C 1.441 176.907 175.510 -0.073 0.000 1.019 129 N CA 0.748 53.835 53.050 0.061 0.000 0.856 129 N CB 0.129 38.767 38.487 0.253 0.000 0.993 129 N HN 0.121 nan 8.380 nan 0.000 0.426 130 K N 0.393 120.766 120.400 -0.045 0.000 2.020 130 K HA -0.140 4.179 4.320 -0.001 0.000 0.212 130 K C -0.929 175.602 176.600 -0.114 0.000 1.050 130 K CA 1.513 57.758 56.287 -0.069 0.000 0.929 130 K CB -0.732 31.758 32.500 -0.018 0.000 0.714 130 K HN 0.219 nan 8.250 nan 0.000 0.443 131 P HA -0.105 nan 4.420 nan 0.000 0.217 131 P C 1.215 178.379 177.300 -0.227 0.000 1.151 131 P CA 1.372 64.392 63.100 -0.133 0.000 0.828 131 P CB 0.031 31.656 31.700 -0.124 0.000 0.788 132 M N -1.545 117.726 119.600 -0.549 0.000 2.132 132 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 132 M C 2.143 178.352 176.300 -0.151 0.000 1.065 132 M CA 1.735 56.782 55.300 -0.422 0.000 1.122 132 M CB -0.880 31.422 32.600 -0.496 0.000 1.365 132 M HN -0.094 nan 8.290 nan 0.000 0.411 133 I N 0.236 120.657 120.570 -0.248 0.000 2.179 133 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 133 I C 2.320 178.206 176.117 -0.384 0.000 1.088 133 I CA 1.392 62.462 61.300 -0.384 0.000 1.357 133 I CB -0.420 37.366 38.000 -0.357 0.000 1.051 133 I HN 0.337 nan 8.210 nan 0.000 0.409 134 E N -0.138 119.942 120.200 -0.200 0.000 2.118 134 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 134 E C 1.894 178.417 176.600 -0.128 0.000 0.992 134 E CA 1.622 57.942 56.400 -0.134 0.000 0.804 134 E CB -0.251 29.426 29.700 -0.038 0.000 0.741 134 E HN 0.576 nan 8.360 nan 0.000 0.458 135 W N 1.522 122.675 121.300 -0.244 0.000 2.358 135 W HA -0.178 4.481 4.660 -0.001 0.000 0.303 135 W C 2.267 178.417 176.519 -0.615 0.000 1.208 135 W CA 2.002 59.204 57.345 -0.238 0.000 1.274 135 W CB -0.466 29.021 29.460 0.045 0.000 1.138 135 W HN 0.000 nan 8.180 nan 0.000 0.515 136 A N 0.393 122.551 122.820 -1.103 0.000 1.873 136 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 136 A C 2.165 178.890 177.584 -1.431 0.000 1.186 136 A CA 1.835 52.593 52.037 -2.132 0.000 0.616 136 A CB -1.140 16.428 19.000 -2.388 0.000 0.823 136 A HN 0.358 nan 8.150 nan 0.000 0.442 137 L N -0.552 120.169 121.223 -0.836 0.000 2.079 137 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 137 L C 2.551 179.230 176.870 -0.319 0.000 1.081 137 L CA 1.031 55.644 54.840 -0.377 0.000 0.752 137 L CB -0.609 41.326 42.059 -0.207 0.000 0.896 137 L HN 0.503 nan 8.230 nan 0.000 0.433 138 G N -1.233 107.352 108.800 -0.360 0.000 2.848 138 G HA2 0.222 4.182 3.960 -0.001 0.000 0.208 138 G HA3 0.222 4.182 3.960 -0.001 0.000 0.208 138 G C 1.135 175.880 174.900 -0.258 0.000 1.152 138 G CA 0.481 45.439 45.100 -0.236 0.000 0.789 138 G HN 0.541 nan 8.290 nan 0.000 0.531 139 G N -0.657 107.892 108.800 -0.418 0.000 2.131 139 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.201 139 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.201 139 G C 0.449 175.220 174.900 -0.216 0.000 1.000 139 G CA -0.228 44.720 45.100 -0.253 0.000 0.680 139 G HN 0.846 nan 8.290 nan 0.000 0.514 140 F N -1.085 118.474 119.950 -0.652 0.000 3.074 140 F HA -0.213 4.313 4.527 -0.001 0.000 0.287 140 F C 1.132 176.790 175.800 -0.237 0.000 0.932 140 F CA 1.122 58.517 58.000 -1.009 0.000 0.995 140 F CB -1.739 36.749 39.000 -0.855 0.000 0.966 140 F HN 0.427 nan 8.300 nan 0.000 0.721 141 Q N 1.705 121.525 119.800 0.033 0.000 2.373 141 Q HA 0.143 4.483 4.340 -0.001 0.000 0.255 141 Q C -1.201 174.993 176.000 0.324 0.000 0.980 141 Q CA -1.133 54.770 55.803 0.168 0.000 0.882 141 Q CB 0.600 29.387 28.738 0.081 0.000 1.249 141 Q HN 0.103 nan 8.270 nan 0.000 0.438 142 P HA -0.027 nan 4.420 nan 0.000 0.245 142 P C 0.943 178.305 177.300 0.103 0.000 1.203 142 P CA 0.517 63.679 63.100 0.103 0.000 0.792 142 P CB 0.419 32.150 31.700 0.051 0.000 0.997 143 S N -0.776 115.017 115.700 0.155 0.000 2.402 143 S HA 0.166 4.635 4.470 -0.001 0.000 0.229 143 S C 1.401 176.051 174.600 0.083 0.000 1.021 143 S CA 0.770 59.040 58.200 0.117 0.000 0.974 143 S CB -1.589 61.704 63.200 0.154 0.000 0.800 143 S HN 0.423 nan 8.310 nan 0.000 0.484 144 G N 1.782 110.643 108.800 0.101 0.000 2.698 144 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.233 144 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.233 144 G C -1.831 173.059 174.900 -0.016 0.000 1.352 144 G CA -0.258 44.876 45.100 0.056 0.000 0.879 144 G HN 0.307 nan 8.290 nan 0.000 0.567 145 P HA -0.067 nan 4.420 nan 0.000 0.218 145 P C 1.777 178.989 177.300 -0.146 0.000 1.148 145 P CA 1.996 64.978 63.100 -0.196 0.000 0.822 145 P CB -0.024 31.605 31.700 -0.119 0.000 0.784 146 K N 0.404 120.761 120.400 -0.071 0.000 2.113 146 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 146 K C 2.024 178.603 176.600 -0.035 0.000 1.047 146 K CA 2.072 58.332 56.287 -0.045 0.000 0.928 146 K CB -1.436 31.052 32.500 -0.021 0.000 0.716 146 K HN 0.113 nan 8.250 nan 0.000 0.446 147 G N 0.012 108.802 108.800 -0.017 0.000 2.598 147 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.215 147 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.215 147 G C 1.175 176.079 174.900 0.007 0.000 1.131 147 G CA 0.611 45.725 45.100 0.023 0.000 0.785 147 G HN 0.320 nan 8.290 nan 0.000 0.539 148 L N 0.020 121.197 121.223 -0.077 0.000 2.558 148 L HA 0.213 4.552 4.340 -0.001 0.000 0.225 148 L C 0.729 177.564 176.870 -0.058 0.000 1.128 148 L CA -0.119 54.660 54.840 -0.102 0.000 0.868 148 L CB -0.148 41.731 42.059 -0.300 0.000 1.006 148 L HN 0.028 nan 8.230 nan 0.000 0.454 149 E N 1.269 121.442 120.200 -0.046 0.000 2.408 149 E HA 0.151 4.500 4.350 -0.001 0.000 0.259 149 E C -2.106 174.495 176.600 0.002 0.000 1.110 149 E CA -1.995 54.390 56.400 -0.025 0.000 0.929 149 E CB -0.004 29.679 29.700 -0.028 0.000 0.971 149 E HN -0.097 nan 8.360 nan 0.000 0.438 150 P HA 0.040 nan 4.420 nan 0.000 0.263 150 P C -1.974 175.338 177.300 0.021 0.000 1.195 150 P CA -0.525 62.593 63.100 0.029 0.000 0.762 150 P CB -0.203 31.521 31.700 0.041 0.000 0.799 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.109 63.100 0.015 0.000 0.800 151 P CB 0.000 31.709 31.700 0.015 0.000 0.726