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 3aee_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.706 174.700 0.011 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 7 T N 2.374 116.936 114.554 0.013 0.000 2.874 7 T HA 0.698 5.048 4.350 -0.000 0.000 0.281 7 T C 1.939 176.648 174.700 0.014 0.000 0.994 7 T CA 0.118 62.224 62.100 0.011 0.000 1.015 7 T CB 1.171 70.046 68.868 0.012 0.000 1.028 7 T HN 0.955 nan 8.240 nan 0.000 0.523 8 A N 1.548 124.373 122.820 0.009 0.000 1.940 8 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 8 A C 2.320 179.915 177.584 0.019 0.000 1.176 8 A CA 1.516 53.557 52.037 0.006 0.000 0.631 8 A CB -0.856 18.143 19.000 -0.002 0.000 0.814 8 A HN 0.854 nan 8.150 nan 0.000 0.446 9 K N 0.115 120.530 120.400 0.025 0.000 2.148 9 K HA -0.134 4.185 4.320 -0.000 0.000 0.204 9 K C 1.679 178.313 176.600 0.056 0.000 1.050 9 K CA 1.688 57.999 56.287 0.040 0.000 0.942 9 K CB -0.184 32.335 32.500 0.031 0.000 0.724 9 K HN 0.682 nan 8.250 nan 0.000 0.446 10 E N 0.252 120.479 120.200 0.045 0.000 2.152 10 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 10 E C 1.884 178.522 176.600 0.064 0.000 0.983 10 E CA 0.739 57.170 56.400 0.052 0.000 0.818 10 E CB 0.110 29.831 29.700 0.037 0.000 0.758 10 E HN 0.379 nan 8.360 nan 0.000 0.467 11 E N 0.438 120.669 120.200 0.052 0.000 2.077 11 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 11 E C 2.056 178.709 176.600 0.088 0.000 0.989 11 E CA 1.026 57.458 56.400 0.053 0.000 0.800 11 E CB -0.023 29.689 29.700 0.021 0.000 0.746 11 E HN 0.269 nan 8.360 nan 0.000 0.452 12 M N 0.425 120.081 119.600 0.094 0.000 2.077 12 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 12 M C 2.303 178.799 176.300 0.325 0.000 1.070 12 M CA 1.213 56.611 55.300 0.164 0.000 1.125 12 M CB -0.130 32.572 32.600 0.169 0.000 1.339 12 M HN -0.007 nan 8.290 nan 0.000 0.409 13 E N 0.383 120.733 120.200 0.249 0.000 2.086 13 E HA -0.234 4.115 4.350 -0.000 0.000 0.200 13 E C 2.093 178.824 176.600 0.219 0.000 1.012 13 E CA 1.566 58.109 56.400 0.239 0.000 0.812 13 E CB -0.209 29.574 29.700 0.137 0.000 0.743 13 E HN 0.437 nan 8.360 nan 0.000 0.453 14 R N -0.451 120.141 120.500 0.154 0.000 2.094 14 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 14 R C 2.405 178.767 176.300 0.104 0.000 1.137 14 R CA 1.660 57.824 56.100 0.108 0.000 0.943 14 R CB -0.685 29.662 30.300 0.078 0.000 0.850 14 R HN 0.187 nan 8.270 nan 0.000 0.433 15 F N 0.154 120.074 119.950 -0.050 0.000 2.063 15 F HA -0.319 4.208 4.527 -0.001 0.000 0.298 15 F C 1.800 177.466 175.800 -0.223 0.000 1.105 15 F CA 1.881 59.762 58.000 -0.198 0.000 1.215 15 F CB -0.467 38.322 39.000 -0.351 0.000 0.972 15 F HN 0.082 nan 8.300 nan 0.000 0.483 16 W N 0.730 122.105 121.300 0.125 0.000 2.379 16 W HA -0.104 4.556 4.660 -0.000 0.000 0.307 16 W C 2.408 178.885 176.519 -0.070 0.000 1.200 16 W CA 1.636 58.986 57.345 0.007 0.000 1.297 16 W CB -0.980 28.554 29.460 0.124 0.000 1.140 16 W HN 0.004 nan 8.180 nan 0.000 0.507 17 N N 0.187 119.004 118.700 0.196 0.000 2.205 17 N HA -0.194 4.545 4.740 -0.000 0.000 0.186 17 N C 1.721 177.238 175.510 0.012 0.000 1.015 17 N CA 1.143 54.249 53.050 0.093 0.000 0.862 17 N CB -0.244 38.292 38.487 0.081 0.000 0.986 17 N HN 0.130 nan 8.380 nan 0.000 0.429 18 K N 0.883 121.250 120.400 -0.054 0.000 2.031 18 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 18 K C 1.297 177.806 176.600 -0.152 0.000 1.049 18 K CA 0.977 57.201 56.287 -0.106 0.000 0.939 18 K CB 0.176 32.592 32.500 -0.141 0.000 0.717 18 K HN 0.153 nan 8.250 nan 0.000 0.438 19 N N 0.878 119.418 118.700 -0.265 0.000 2.251 19 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 19 N C 1.879 177.328 175.510 -0.101 0.000 1.019 19 N CA 0.748 53.636 53.050 -0.270 0.000 0.862 19 N CB -0.065 38.089 38.487 -0.556 0.000 0.992 19 N HN 0.145 nan 8.380 nan 0.000 0.429 20 L N 0.154 121.374 121.223 -0.006 0.000 2.362 20 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 20 L C 1.507 178.394 176.870 0.028 0.000 1.134 20 L CA 0.595 55.473 54.840 0.062 0.000 0.807 20 L CB -0.207 41.937 42.059 0.142 0.000 0.927 20 L HN 0.134 nan 8.230 nan 0.000 0.447 21 G N -0.813 107.990 108.800 0.005 0.000 3.702 21 G HA2 0.219 4.179 3.960 -0.000 0.000 0.288 21 G HA3 0.219 4.179 3.960 -0.000 0.000 0.288 21 G C 0.156 175.046 174.900 -0.016 0.000 1.193 21 G CA 0.237 45.337 45.100 -0.001 0.000 0.952 21 G HN 0.291 nan 8.290 nan 0.000 0.544 22 S N -0.868 114.817 115.700 -0.025 0.000 2.667 22 S HA 0.334 4.804 4.470 -0.000 0.000 0.292 22 S C 0.558 175.145 174.600 -0.021 0.000 1.126 22 S CA -0.822 57.359 58.200 -0.032 0.000 0.881 22 S CB 1.404 64.568 63.200 -0.059 0.000 1.132 22 S HN 0.222 nan 8.310 nan 0.000 0.492 23 N N 0.132 118.821 118.700 -0.019 0.000 2.313 23 N HA 0.057 4.797 4.740 -0.000 0.000 0.207 23 N C -0.234 175.269 175.510 -0.012 0.000 1.141 23 N CA -0.474 52.570 53.050 -0.010 0.000 0.830 23 N CB 0.046 38.529 38.487 -0.007 0.000 1.008 23 N HN 0.393 nan 8.380 nan 0.000 0.481 24 R N 2.001 122.488 120.500 -0.022 0.000 2.490 24 R HA 0.286 4.626 4.340 -0.000 0.000 0.280 24 R C -1.745 174.551 176.300 -0.006 0.000 1.077 24 R CA -0.978 55.108 56.100 -0.023 0.000 1.065 24 R CB 0.378 30.648 30.300 -0.050 0.000 1.003 24 R HN 0.274 nan 8.270 nan 0.000 0.470 25 P HA 0.238 nan 4.420 nan 0.000 0.284 25 P C -0.951 176.369 177.300 0.034 0.000 1.287 25 P CA -0.629 62.484 63.100 0.021 0.000 0.824 25 P CB 0.898 32.609 31.700 0.019 0.000 1.180 26 L N 0.961 122.220 121.223 0.059 0.000 2.262 26 L HA 0.190 4.530 4.340 -0.000 0.000 0.288 26 L C 0.502 177.428 176.870 0.093 0.000 1.035 26 L CA -0.567 54.327 54.840 0.091 0.000 0.820 26 L CB 1.017 43.160 42.059 0.141 0.000 1.204 26 L HN 0.482 nan 8.230 nan 0.000 0.424 27 S N 4.742 120.491 115.700 0.082 0.000 2.673 27 S HA 0.113 4.583 4.470 -0.000 0.000 0.308 27 S C -2.142 172.511 174.600 0.089 0.000 1.246 27 S CA -1.287 56.955 58.200 0.070 0.000 1.077 27 S CB -0.370 62.867 63.200 0.063 0.000 0.814 27 S HN 0.357 nan 8.310 nan 0.000 0.503 28 P HA 0.007 nan 4.420 nan 0.000 0.264 28 P C 0.636 177.916 177.300 -0.033 0.000 1.179 28 P CA 0.207 63.248 63.100 -0.097 0.000 0.763 28 P CB 0.313 31.976 31.700 -0.062 0.000 0.806 29 H N 3.434 122.541 119.070 0.061 0.000 3.309 29 H HA 0.078 4.633 4.556 -0.001 0.000 0.195 29 H C 1.692 177.071 175.328 0.084 0.000 1.202 29 H CA 0.020 56.094 56.048 0.044 0.000 1.470 29 H CB -0.650 29.112 29.762 0.000 0.000 1.411 29 H HN 0.242 nan 8.280 nan 0.000 0.477 30 I N 1.635 122.338 120.570 0.222 0.000 2.286 30 I HA -0.138 4.031 4.170 -0.000 0.000 0.248 30 I C 1.650 177.904 176.117 0.228 0.000 1.115 30 I CA 1.695 63.138 61.300 0.237 0.000 1.392 30 I CB -1.946 36.252 38.000 0.330 0.000 1.065 30 I HN 0.201 nan 8.210 nan 0.000 0.418 31 T N 2.555 117.159 114.554 0.083 0.000 2.897 31 T HA -0.051 4.299 4.350 -0.000 0.000 0.271 31 T C 1.709 176.468 174.700 0.098 0.000 1.084 31 T CA 2.179 64.321 62.100 0.070 0.000 1.123 31 T CB -0.446 68.405 68.868 -0.029 0.000 0.865 31 T HN 0.731 nan 8.240 nan 0.000 0.496 32 I N -4.750 115.886 120.570 0.111 0.000 4.774 32 I HA 0.419 4.589 4.170 -0.000 0.000 0.330 32 I C 0.191 176.378 176.117 0.118 0.000 1.287 32 I CA -0.943 60.418 61.300 0.100 0.000 1.311 32 I CB -0.036 38.003 38.000 0.065 0.000 1.315 32 I HN -0.107 nan 8.210 nan 0.000 0.459 33 Y N 4.501 124.812 120.300 0.018 0.000 2.587 33 Y HA 0.366 4.916 4.550 -0.001 0.000 0.344 33 Y C 0.907 176.768 175.900 -0.064 0.000 1.061 33 Y CA -0.199 57.873 58.100 -0.047 0.000 1.370 33 Y CB 0.302 38.694 38.460 -0.113 0.000 1.163 33 Y HN 0.106 nan 8.280 nan 0.000 0.527 34 R N 4.735 125.036 120.500 -0.332 0.000 2.594 34 R HA 0.002 4.342 4.340 -0.000 0.000 0.272 34 R C -1.264 174.975 176.300 -0.103 0.000 1.074 34 R CA -0.235 55.809 56.100 -0.092 0.000 1.105 34 R CB 0.378 30.625 30.300 -0.088 0.000 1.008 34 R HN 0.746 nan 8.270 nan 0.000 0.472 35 W N 2.346 123.642 121.300 -0.006 0.000 2.322 35 W HA 0.151 4.811 4.660 -0.000 0.000 0.307 35 W C 0.289 176.831 176.519 0.039 0.000 1.220 35 W CA -0.041 57.336 57.345 0.054 0.000 1.210 35 W CB 1.113 30.613 29.460 0.066 0.000 1.223 35 W HN 0.448 nan 8.180 nan 0.000 0.511 36 S N 3.142 118.959 115.700 0.196 0.000 2.565 36 S HA 0.287 4.757 4.470 -0.000 0.000 0.290 36 S C 0.580 175.300 174.600 0.200 0.000 1.150 36 S CA -0.926 57.363 58.200 0.148 0.000 1.058 36 S CB 1.756 65.004 63.200 0.080 0.000 1.032 36 S HN 0.580 nan 8.310 nan 0.000 0.510 37 L N 2.172 123.493 121.223 0.165 0.000 2.013 37 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 37 L C -1.105 175.880 176.870 0.192 0.000 1.073 37 L CA 2.061 57.006 54.840 0.175 0.000 0.753 37 L CB -1.429 40.712 42.059 0.136 0.000 0.890 37 L HN 0.523 nan 8.230 nan 0.000 0.432 38 P HA -0.245 nan 4.420 nan 0.000 0.215 38 P C 2.007 179.417 177.300 0.182 0.000 1.157 38 P CA 1.839 65.036 63.100 0.161 0.000 0.874 38 P CB -0.193 31.556 31.700 0.082 0.000 0.790 39 M N -1.139 118.555 119.600 0.156 0.000 2.159 39 M HA -0.147 4.332 4.480 -0.000 0.000 0.263 39 M C 1.885 178.359 176.300 0.290 0.000 1.063 39 M CA 2.102 57.484 55.300 0.137 0.000 1.110 39 M CB -0.453 32.142 32.600 -0.008 0.000 1.374 39 M HN -0.117 nan 8.290 nan 0.000 0.411 40 A N -0.049 123.019 122.820 0.413 0.000 1.968 40 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 40 A C 1.943 179.724 177.584 0.327 0.000 1.169 40 A CA 1.209 53.523 52.037 0.463 0.000 0.638 40 A CB -0.554 18.673 19.000 0.378 0.000 0.812 40 A HN 0.578 nan 8.150 nan 0.000 0.446 41 M N -0.963 118.824 119.600 0.312 0.000 2.557 41 M HA -0.034 4.445 4.480 -0.000 0.000 0.259 41 M C 2.202 178.749 176.300 0.410 0.000 1.086 41 M CA 0.937 56.460 55.300 0.372 0.000 1.096 41 M CB -0.028 32.779 32.600 0.345 0.000 1.424 41 M HN 0.482 nan 8.290 nan 0.000 0.488 42 S N 1.032 116.938 115.700 0.344 0.000 2.404 42 S HA -0.026 4.443 4.470 -0.000 0.000 0.223 42 S C 1.746 176.548 174.600 0.336 0.000 1.040 42 S CA 0.611 59.019 58.200 0.347 0.000 0.957 42 S CB -0.166 63.194 63.200 0.266 0.000 0.826 42 S HN 0.565 nan 8.310 nan 0.000 0.491 43 I N 0.167 120.920 120.570 0.306 0.000 2.208 43 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 43 I C 2.237 178.501 176.117 0.245 0.000 1.097 43 I CA 1.535 62.998 61.300 0.272 0.000 1.363 43 I CB -1.026 37.161 38.000 0.311 0.000 1.051 43 I HN 0.271 nan 8.210 nan 0.000 0.413 44 C N 0.738 120.185 119.300 0.244 0.000 2.440 44 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 44 C C 2.727 177.914 174.990 0.328 0.000 1.295 44 C CA 1.420 60.526 59.018 0.146 0.000 1.738 44 C CB -1.723 25.953 27.740 -0.107 0.000 1.987 44 C HN 0.646 nan 8.230 nan 0.000 0.492 45 H N 0.583 119.901 119.070 0.413 0.000 2.321 45 H HA -0.086 4.469 4.556 -0.000 0.000 0.300 45 H C 2.575 178.094 175.328 0.318 0.000 1.087 45 H CA 1.660 57.929 56.048 0.369 0.000 1.319 45 H CB 0.028 29.934 29.762 0.240 0.000 1.379 45 H HN 0.308 nan 8.280 nan 0.000 0.501 46 R N -0.551 120.176 120.500 0.378 0.000 2.066 46 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 46 R C 2.594 179.000 176.300 0.176 0.000 1.131 46 R CA 0.964 57.215 56.100 0.251 0.000 0.955 46 R CB -0.709 29.707 30.300 0.193 0.000 0.851 46 R HN 0.458 nan 8.270 nan 0.000 0.432 47 G N 0.918 109.814 108.800 0.158 0.000 2.514 47 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 47 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 47 G C 1.599 176.542 174.900 0.071 0.000 1.198 47 G CA 1.867 47.025 45.100 0.097 0.000 0.780 47 G HN 0.481 nan 8.290 nan 0.000 0.565 48 T N -0.896 113.714 114.554 0.094 0.000 2.737 48 T HA 0.075 4.425 4.350 -0.000 0.000 0.265 48 T C 2.500 177.159 174.700 -0.069 0.000 1.038 48 T CA 1.687 63.812 62.100 0.042 0.000 1.144 48 T CB -0.949 67.992 68.868 0.121 0.000 0.866 48 T HN 0.327 nan 8.240 nan 0.000 0.434 49 G N 1.611 110.403 108.800 -0.012 0.000 2.476 49 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 49 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 49 G C 1.566 176.396 174.900 -0.116 0.000 1.164 49 G CA 1.022 45.992 45.100 -0.216 0.000 0.768 49 G HN 0.568 nan 8.290 nan 0.000 0.560 50 I N 1.222 121.783 120.570 -0.014 0.000 2.202 50 I HA -0.135 4.034 4.170 -0.000 0.000 0.242 50 I C 3.301 179.399 176.117 -0.031 0.000 1.091 50 I CA 1.032 62.328 61.300 -0.008 0.000 1.368 50 I CB -0.213 37.803 38.000 0.026 0.000 1.058 50 I HN 0.246 nan 8.210 nan 0.000 0.410 51 A N 0.496 123.298 122.820 -0.031 0.000 1.908 51 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 51 A C 2.137 179.685 177.584 -0.061 0.000 1.181 51 A CA 1.500 53.518 52.037 -0.032 0.000 0.627 51 A CB -0.722 18.267 19.000 -0.019 0.000 0.818 51 A HN 0.291 nan 8.150 nan 0.000 0.445 52 L N 0.075 121.230 121.223 -0.113 0.000 2.046 52 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 52 L C 2.792 179.594 176.870 -0.114 0.000 1.077 52 L CA 2.218 56.971 54.840 -0.144 0.000 0.747 52 L CB -1.140 40.768 42.059 -0.252 0.000 0.896 52 L HN 0.340 nan 8.230 nan 0.000 0.432 53 S N -0.535 115.102 115.700 -0.106 0.000 2.382 53 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 53 S C 2.140 176.718 174.600 -0.036 0.000 1.027 53 S CA 1.003 59.162 58.200 -0.067 0.000 0.991 53 S CB -0.378 62.789 63.200 -0.055 0.000 0.823 53 S HN 0.507 nan 8.310 nan 0.000 0.469 54 A N 1.606 124.408 122.820 -0.029 0.000 1.902 54 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 54 A C 2.300 179.884 177.584 0.000 0.000 1.181 54 A CA 1.703 53.734 52.037 -0.010 0.000 0.623 54 A CB -1.395 17.601 19.000 -0.006 0.000 0.818 54 A HN 0.509 nan 8.150 nan 0.000 0.443 55 G N -0.389 108.404 108.800 -0.012 0.000 2.453 55 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.215 55 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.215 55 G C 1.538 176.456 174.900 0.030 0.000 1.201 55 G CA 1.282 46.384 45.100 0.003 0.000 0.784 55 G HN 0.299 nan 8.290 nan 0.000 0.545 56 V N 1.018 120.928 119.914 -0.007 0.000 2.282 56 V HA -0.234 3.885 4.120 -0.000 0.000 0.249 56 V C 3.151 179.289 176.094 0.075 0.000 1.057 56 V CA 2.414 64.721 62.300 0.012 0.000 1.032 56 V CB -0.761 31.040 31.823 -0.037 0.000 0.645 56 V HN 0.371 nan 8.190 nan 0.000 0.447 57 S N -0.521 115.202 115.700 0.038 0.000 2.383 57 S HA -0.140 4.329 4.470 -0.000 0.000 0.229 57 S C 1.741 176.369 174.600 0.047 0.000 1.030 57 S CA 1.413 59.634 58.200 0.036 0.000 1.002 57 S CB -0.345 62.863 63.200 0.014 0.000 0.829 57 S HN 0.411 nan 8.310 nan 0.000 0.467 58 L N -0.092 121.165 121.223 0.057 0.000 2.551 58 L HA 0.127 4.466 4.340 -0.000 0.000 0.228 58 L C 1.539 178.459 176.870 0.082 0.000 1.153 58 L CA 0.812 55.683 54.840 0.051 0.000 0.851 58 L CB -0.217 41.868 42.059 0.044 0.000 0.959 58 L HN 0.289 nan 8.230 nan 0.000 0.451 59 F N -1.072 118.858 119.950 -0.033 0.000 2.317 59 F HA 0.183 4.710 4.527 -0.000 0.000 0.290 59 F C 2.184 177.961 175.800 -0.038 0.000 1.075 59 F CA 0.943 58.921 58.000 -0.037 0.000 1.380 59 F CB -0.281 38.690 39.000 -0.048 0.000 1.093 59 F HN -0.023 nan 8.300 nan 0.000 0.524 60 G N 0.358 109.220 108.800 0.102 0.000 2.403 60 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 60 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 60 G C 1.510 176.381 174.900 -0.049 0.000 1.154 60 G CA 0.836 45.946 45.100 0.016 0.000 0.784 60 G HN 0.293 nan 8.290 nan 0.000 0.538 61 L N 1.735 122.937 121.223 -0.035 0.000 2.072 61 L HA -0.014 4.325 4.340 -0.000 0.000 0.205 61 L C 3.216 180.047 176.870 -0.065 0.000 1.079 61 L CA 1.979 56.796 54.840 -0.038 0.000 0.752 61 L CB -0.396 41.652 42.059 -0.019 0.000 0.906 61 L HN 0.348 nan 8.230 nan 0.000 0.436 62 S N -0.956 114.683 115.700 -0.101 0.000 2.447 62 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 62 S C 1.918 176.426 174.600 -0.153 0.000 1.006 62 S CA 0.668 58.792 58.200 -0.127 0.000 0.957 62 S CB -0.602 62.497 63.200 -0.169 0.000 0.773 62 S HN 0.313 nan 8.310 nan 0.000 0.507 63 A N 0.499 123.197 122.820 -0.205 0.000 2.235 63 A HA 0.460 4.780 4.320 -0.000 0.000 0.208 63 A C 1.896 179.433 177.584 -0.080 0.000 1.172 63 A CA 0.389 52.322 52.037 -0.173 0.000 0.786 63 A CB -0.395 18.460 19.000 -0.241 0.000 0.804 63 A HN 0.550 nan 8.150 nan 0.000 0.479 64 L N -1.929 119.258 121.223 -0.061 0.000 2.653 64 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 64 L C 1.856 178.714 176.870 -0.021 0.000 1.055 64 L CA 0.288 55.109 54.840 -0.033 0.000 0.880 64 L CB 0.177 42.219 42.059 -0.028 0.000 1.195 64 L HN 0.313 nan 8.230 nan 0.000 0.492 65 L N -0.716 120.493 121.223 -0.023 0.000 2.425 65 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 65 L C 0.601 177.470 176.870 -0.000 0.000 1.065 65 L CA 0.102 54.935 54.840 -0.011 0.000 0.842 65 L CB 0.267 42.319 42.059 -0.013 0.000 1.033 65 L HN 0.053 nan 8.230 nan 0.000 0.474 66 L N 1.121 122.347 121.223 0.005 0.000 2.399 66 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 66 L C -1.777 175.130 176.870 0.062 0.000 1.089 66 L CA -1.856 53.006 54.840 0.037 0.000 0.802 66 L CB 0.604 42.690 42.059 0.044 0.000 1.180 66 L HN -0.080 nan 8.230 nan 0.000 0.454 67 P HA 0.263 nan 4.420 nan 0.000 0.274 67 P C -0.115 177.185 177.300 0.001 0.000 1.246 67 P CA 0.084 63.199 63.100 0.025 0.000 0.795 67 P CB 0.690 32.392 31.700 0.003 0.000 1.006 68 G N 0.985 109.749 108.800 -0.060 0.000 2.785 68 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.685 68 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.685 68 G C -0.225 174.621 174.900 -0.091 0.000 1.480 68 G CA -0.268 44.740 45.100 -0.153 0.000 0.915 68 G HN 1.057 nan 8.290 nan 0.000 0.576 69 N N -0.463 118.190 118.700 -0.077 0.000 2.448 69 N HA 0.505 5.244 4.740 -0.000 0.000 0.274 69 N C 1.268 176.863 175.510 0.142 0.000 1.239 69 N CA -0.161 52.922 53.050 0.054 0.000 0.982 69 N CB 0.826 39.346 38.487 0.056 0.000 1.199 69 N HN 0.550 nan 8.380 nan 0.000 0.576 70 F N 0.624 120.631 119.950 0.095 0.000 2.134 70 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 70 F C 2.144 178.012 175.800 0.112 0.000 1.097 70 F CA 1.547 59.642 58.000 0.158 0.000 1.264 70 F CB -0.178 38.896 39.000 0.124 0.000 1.001 70 F HN 0.601 nan 8.300 nan 0.000 0.479 71 E N -0.991 119.256 120.200 0.078 0.000 2.153 71 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 71 E C 2.294 178.835 176.600 -0.098 0.000 0.988 71 E CA 1.361 57.743 56.400 -0.030 0.000 0.811 71 E CB -0.485 29.233 29.700 0.030 0.000 0.746 71 E HN 0.368 nan 8.360 nan 0.000 0.466 72 S N -0.204 115.428 115.700 -0.113 0.000 2.474 72 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 72 S C 1.490 175.924 174.600 -0.276 0.000 0.997 72 S CA 0.970 59.054 58.200 -0.193 0.000 0.949 72 S CB -0.101 62.959 63.200 -0.233 0.000 0.766 72 S HN 0.351 nan 8.310 nan 0.000 0.517 73 H N -0.131 118.843 119.070 -0.159 0.000 2.451 73 H HA 0.355 4.911 4.556 -0.000 0.000 0.294 73 H C 1.964 177.150 175.328 -0.236 0.000 1.028 73 H CA 0.938 56.874 56.048 -0.188 0.000 1.349 73 H CB 0.085 29.726 29.762 -0.202 0.000 1.444 73 H HN 0.239 nan 8.280 nan 0.000 0.538 74 L N 0.655 121.739 121.223 -0.232 0.000 2.056 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 74 L C 2.070 178.879 176.870 -0.101 0.000 1.078 74 L CA 1.096 55.811 54.840 -0.209 0.000 0.749 74 L CB -0.161 41.741 42.059 -0.262 0.000 0.901 74 L HN 0.375 nan 8.230 nan 0.000 0.433 75 E N -0.024 120.123 120.200 -0.090 0.000 2.153 75 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 75 E C 2.104 178.677 176.600 -0.044 0.000 0.988 75 E CA 0.981 57.347 56.400 -0.057 0.000 0.811 75 E CB -0.162 29.505 29.700 -0.055 0.000 0.746 75 E HN 0.310 nan 8.360 nan 0.000 0.466 76 L N 0.437 121.632 121.223 -0.047 0.000 2.156 76 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 76 L C 2.201 179.068 176.870 -0.005 0.000 1.095 76 L CA 0.866 55.693 54.840 -0.021 0.000 0.770 76 L CB -0.147 41.908 42.059 -0.006 0.000 0.914 76 L HN -0.143 nan 8.230 nan 0.000 0.439 77 V N -0.141 119.766 119.914 -0.012 0.000 2.407 77 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 77 V C 1.424 177.516 176.094 -0.004 0.000 1.055 77 V CA 1.376 63.672 62.300 -0.007 0.000 1.049 77 V CB -0.784 31.026 31.823 -0.022 0.000 0.662 77 V HN 0.412 nan 8.190 nan 0.000 0.455 78 K N 0.774 121.168 120.400 -0.010 0.000 2.652 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.239 78 K C 1.113 177.711 176.600 -0.003 0.000 1.235 78 K CA -0.042 56.242 56.287 -0.005 0.000 1.191 78 K CB 0.000 32.495 32.500 -0.008 0.000 1.348 78 K HN 0.368 nan 8.250 nan 0.000 0.239 79 S N 0.721 116.421 115.700 0.001 0.000 2.357 79 S HA 0.024 4.494 4.470 -0.000 0.000 0.209 79 S C 1.531 176.133 174.600 0.003 0.000 1.023 79 S CA 0.315 58.516 58.200 0.002 0.000 0.933 79 S CB 0.050 63.254 63.200 0.005 0.000 0.897 79 S HN 0.445 nan 8.310 nan 0.000 0.529 80 L N 2.065 123.291 121.223 0.006 0.000 2.567 80 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 80 L C 0.922 177.797 176.870 0.008 0.000 1.119 80 L CA 0.113 54.957 54.840 0.007 0.000 0.871 80 L CB -0.294 41.769 42.059 0.008 0.000 1.036 80 L HN 0.746 nan 8.230 nan 0.000 0.459 81 C N -2.257 117.048 119.300 0.008 0.000 0.168 81 C HA -0.302 4.158 4.460 -0.000 0.000 0.017 81 C C 0.662 175.661 174.990 0.015 0.000 0.171 81 C CA -1.198 57.826 59.018 0.009 0.000 0.499 81 C CB -1.732 26.011 27.740 0.006 0.000 3.212 81 C HN 0.266 nan 8.230 nan 0.000 1.118 82 L N 2.284 123.517 121.223 0.016 0.000 2.678 82 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 82 L C 1.220 178.104 176.870 0.023 0.000 1.142 82 L CA 1.086 55.940 54.840 0.024 0.000 0.961 82 L CB -0.899 41.174 42.059 0.022 0.000 1.291 82 L HN 1.063 nan 8.230 nan 0.000 0.476 83 G N 3.318 112.135 108.800 0.029 0.000 4.662 83 G HA2 0.384 4.343 3.960 -0.000 0.000 0.328 83 G HA3 0.384 4.343 3.960 -0.000 0.000 0.328 83 G C -1.499 173.423 174.900 0.035 0.000 1.451 83 G CA -1.020 44.096 45.100 0.026 0.000 1.154 83 G HN 0.386 nan 8.290 nan 0.000 0.547 84 P HA -0.257 nan 4.420 nan 0.000 0.224 84 P C 1.441 178.783 177.300 0.071 0.000 1.031 84 P CA 1.777 64.906 63.100 0.047 0.000 1.031 84 P CB -0.122 31.584 31.700 0.011 0.000 0.742 85 T N -1.225 113.347 114.554 0.031 0.000 3.792 85 T HA 0.233 4.583 4.350 -0.000 0.000 0.233 85 T C 1.005 175.747 174.700 0.071 0.000 0.860 85 T CA 0.132 62.255 62.100 0.037 0.000 0.915 85 T CB -0.512 68.343 68.868 -0.022 0.000 1.216 85 T HN 0.016 nan 8.240 nan 0.000 0.664 86 L N -0.662 120.620 121.223 0.099 0.000 2.304 86 L HA 0.478 4.818 4.340 -0.000 0.000 0.247 86 L C 1.142 178.066 176.870 0.089 0.000 1.110 86 L CA 0.497 55.385 54.840 0.080 0.000 1.249 86 L CB -0.223 41.864 42.059 0.046 0.000 2.495 86 L HN 0.188 nan 8.230 nan 0.000 0.543 87 I N -0.303 120.324 120.570 0.096 0.000 2.928 87 I HA -0.101 4.069 4.170 -0.000 0.000 0.266 87 I C 2.039 178.231 176.117 0.126 0.000 1.234 87 I CA 1.143 62.496 61.300 0.089 0.000 1.483 87 I CB -0.056 37.987 38.000 0.071 0.000 1.097 87 I HN 0.527 nan 8.210 nan 0.000 0.455 88 Y N 0.281 120.605 120.300 0.040 0.000 2.243 88 Y HA -0.164 4.386 4.550 -0.000 0.000 0.293 88 Y C 2.360 178.312 175.900 0.085 0.000 1.124 88 Y CA 1.958 60.093 58.100 0.059 0.000 1.159 88 Y CB -0.561 37.922 38.460 0.037 0.000 1.008 88 Y HN 0.099 nan 8.280 nan 0.000 0.527 89 T N 0.781 115.411 114.554 0.128 0.000 2.777 89 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 89 T C 2.117 176.828 174.700 0.019 0.000 1.040 89 T CA 1.360 63.481 62.100 0.036 0.000 1.141 89 T CB -0.731 68.184 68.868 0.078 0.000 0.868 89 T HN 0.463 nan 8.240 nan 0.000 0.444 90 A N 1.470 124.308 122.820 0.029 0.000 1.969 90 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 90 A C 2.235 179.826 177.584 0.011 0.000 1.169 90 A CA 1.765 53.819 52.037 0.027 0.000 0.635 90 A CB -0.467 18.551 19.000 0.031 0.000 0.810 90 A HN 0.484 nan 8.150 nan 0.000 0.445 91 K N -1.372 119.018 120.400 -0.017 0.000 2.031 91 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 91 K C 1.747 178.307 176.600 -0.067 0.000 1.049 91 K CA 1.368 57.629 56.287 -0.042 0.000 0.939 91 K CB -0.375 32.098 32.500 -0.046 0.000 0.717 91 K HN 0.343 nan 8.250 nan 0.000 0.438 92 F N 1.088 120.854 119.950 -0.308 0.000 2.043 92 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 92 F C 1.810 177.561 175.800 -0.082 0.000 1.121 92 F CA 2.211 60.050 58.000 -0.268 0.000 1.199 92 F CB -0.805 37.942 39.000 -0.423 0.000 0.968 92 F HN 0.126 nan 8.300 nan 0.000 0.478 93 G N 0.042 108.913 108.800 0.118 0.000 2.740 93 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.208 93 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.208 93 G C 1.218 176.126 174.900 0.012 0.000 1.148 93 G CA 0.730 45.874 45.100 0.073 0.000 0.795 93 G HN 0.379 nan 8.290 nan 0.000 0.526 94 I N -0.472 120.074 120.570 -0.039 0.000 3.172 94 I HA 0.108 4.278 4.170 -0.000 0.000 0.278 94 I C 2.504 178.568 176.117 -0.089 0.000 1.174 94 I CA 0.384 61.655 61.300 -0.049 0.000 1.445 94 I CB -0.325 37.649 38.000 -0.043 0.000 1.175 94 I HN 0.017 nan 8.210 nan 0.000 0.447 95 V N 0.674 120.506 119.914 -0.137 0.000 2.591 95 V HA -0.209 3.910 4.120 -0.000 0.000 0.249 95 V C 2.314 178.300 176.094 -0.181 0.000 1.053 95 V CA 1.146 63.347 62.300 -0.166 0.000 1.068 95 V CB -0.402 31.319 31.823 -0.169 0.000 0.689 95 V HN 0.229 nan 8.190 nan 0.000 0.462 96 F N 2.633 122.330 119.950 -0.422 0.000 2.069 96 F HA -0.101 4.425 4.527 -0.000 0.000 0.298 96 F C 0.071 175.792 175.800 -0.130 0.000 1.113 96 F CA 2.253 60.026 58.000 -0.380 0.000 1.214 96 F CB -1.448 37.254 39.000 -0.497 0.000 0.978 96 F HN 0.246 nan 8.300 nan 0.000 0.474 97 P HA -0.172 nan 4.420 nan 0.000 0.217 97 P C 2.308 179.551 177.300 -0.096 0.000 1.150 97 P CA 1.246 64.291 63.100 -0.091 0.000 0.832 97 P CB -0.282 31.407 31.700 -0.018 0.000 0.787 98 L N -0.979 120.167 121.223 -0.129 0.000 2.017 98 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 98 L C 2.286 179.042 176.870 -0.189 0.000 1.073 98 L CA 2.054 56.802 54.840 -0.154 0.000 0.745 98 L CB -1.096 40.864 42.059 -0.165 0.000 0.894 98 L HN -0.028 nan 8.230 nan 0.000 0.432 99 M N -1.358 118.109 119.600 -0.222 0.000 2.117 99 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 99 M C 2.238 178.409 176.300 -0.215 0.000 1.065 99 M CA 1.456 56.585 55.300 -0.285 0.000 1.114 99 M CB -1.386 31.122 32.600 -0.154 0.000 1.361 99 M HN 0.280 nan 8.290 nan 0.000 0.408 100 Y N 0.326 120.458 120.300 -0.280 0.000 2.049 100 Y HA -0.332 4.218 4.550 -0.001 0.000 0.277 100 Y C 2.669 178.479 175.900 -0.149 0.000 1.143 100 Y CA 2.621 60.599 58.100 -0.202 0.000 1.115 100 Y CB -0.965 37.285 38.460 -0.349 0.000 0.975 100 Y HN 0.393 nan 8.280 nan 0.000 0.487 101 H N -0.618 118.307 119.070 -0.242 0.000 2.426 101 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 101 H C 1.944 177.041 175.328 -0.386 0.000 1.107 101 H CA 2.314 58.092 56.048 -0.451 0.000 1.298 101 H CB -0.171 29.390 29.762 -0.335 0.000 1.377 101 H HN 0.443 nan 8.280 nan 0.000 0.519 102 T N -0.704 113.711 114.554 -0.231 0.000 2.643 102 T HA -0.202 4.148 4.350 -0.000 0.000 0.264 102 T C 1.662 176.167 174.700 -0.325 0.000 1.045 102 T CA 1.592 63.492 62.100 -0.334 0.000 1.155 102 T CB -0.676 67.854 68.868 -0.563 0.000 0.863 102 T HN 0.514 nan 8.240 nan 0.000 0.420 103 W N 1.712 122.874 121.300 -0.231 0.000 2.335 103 W HA -0.069 4.591 4.660 -0.000 0.000 0.311 103 W C 2.625 178.955 176.519 -0.316 0.000 1.213 103 W CA 0.630 57.830 57.345 -0.243 0.000 1.274 103 W CB -0.423 28.903 29.460 -0.224 0.000 1.148 103 W HN 0.311 nan 8.180 nan 0.000 0.498 104 N N 0.201 118.760 118.700 -0.236 0.000 2.223 104 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 104 N C 2.004 177.436 175.510 -0.131 0.000 1.016 104 N CA 1.121 53.989 53.050 -0.303 0.000 0.863 104 N CB -0.503 37.689 38.487 -0.493 0.000 0.983 104 N HN 0.156 nan 8.380 nan 0.000 0.429 105 G N 1.645 110.429 108.800 -0.027 0.000 2.476 105 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 105 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 105 G C 1.503 176.347 174.900 -0.093 0.000 1.164 105 G CA 0.759 45.858 45.100 -0.002 0.000 0.768 105 G HN 0.299 nan 8.290 nan 0.000 0.560 106 I N 0.053 120.566 120.570 -0.095 0.000 2.208 106 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 106 I C 2.853 178.840 176.117 -0.217 0.000 1.097 106 I CA 1.365 62.612 61.300 -0.088 0.000 1.363 106 I CB -0.282 37.732 38.000 0.024 0.000 1.051 106 I HN 0.121 nan 8.210 nan 0.000 0.413 107 R N 0.179 120.461 120.500 -0.364 0.000 2.073 107 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 107 R C 2.392 177.966 176.300 -1.209 0.000 1.134 107 R CA 1.757 57.407 56.100 -0.750 0.000 0.952 107 R CB -0.304 29.510 30.300 -0.810 0.000 0.850 107 R HN 0.396 nan 8.270 nan 0.000 0.433 108 H N -0.303 118.207 119.070 -0.933 0.000 2.352 108 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 108 H C 2.028 177.211 175.328 -0.242 0.000 1.097 108 H CA 1.902 57.592 56.048 -0.597 0.000 1.311 108 H CB 0.053 29.573 29.762 -0.402 0.000 1.377 108 H HN 0.147 nan 8.280 nan 0.000 0.504 109 L N -0.168 120.998 121.223 -0.095 0.000 2.046 109 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 109 L C 2.103 178.963 176.870 -0.016 0.000 1.077 109 L CA 1.054 55.875 54.840 -0.032 0.000 0.747 109 L CB -0.217 41.817 42.059 -0.042 0.000 0.896 109 L HN 0.328 nan 8.230 nan 0.000 0.432 110 I N -1.638 118.880 120.570 -0.086 0.000 2.208 110 I HA -0.321 3.848 4.170 -0.000 0.000 0.245 110 I C 2.255 178.444 176.117 0.120 0.000 1.097 110 I CA 1.248 62.536 61.300 -0.020 0.000 1.363 110 I CB -0.435 37.522 38.000 -0.071 0.000 1.051 110 I HN 0.377 nan 8.210 nan 0.000 0.413 111 W N 1.447 122.740 121.300 -0.012 0.000 2.335 111 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 111 W C 2.346 178.866 176.519 0.002 0.000 1.213 111 W CA 0.951 58.288 57.345 -0.014 0.000 1.274 111 W CB -1.445 27.998 29.460 -0.029 0.000 1.148 111 W HN 0.221 nan 8.180 nan 0.000 0.498 112 D N -0.246 120.302 120.400 0.247 0.000 2.221 112 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 112 D C 2.153 178.509 176.300 0.094 0.000 0.982 112 D CA 1.041 55.127 54.000 0.143 0.000 0.857 112 D CB -0.567 40.294 40.800 0.102 0.000 0.934 112 D HN 0.050 nan 8.370 nan 0.000 0.475 113 L N -0.615 120.662 121.223 0.089 0.000 2.291 113 L HA 0.117 4.456 4.340 -0.000 0.000 0.214 113 L C 1.812 178.720 176.870 0.063 0.000 1.120 113 L CA 1.270 56.148 54.840 0.062 0.000 0.799 113 L CB -0.338 41.752 42.059 0.051 0.000 0.925 113 L HN 0.240 nan 8.230 nan 0.000 0.446 114 G N -1.463 107.390 108.800 0.089 0.000 2.148 114 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 114 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 114 G C 0.370 175.310 174.900 0.068 0.000 0.993 114 G CA -0.326 44.812 45.100 0.065 0.000 0.661 114 G HN 0.276 nan 8.290 nan 0.000 0.518 115 K N -0.099 120.367 120.400 0.111 0.000 2.118 115 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 115 K C 1.174 177.874 176.600 0.167 0.000 0.961 115 K CA -0.335 56.015 56.287 0.105 0.000 0.876 115 K CB 1.631 34.182 32.500 0.085 0.000 1.077 115 K HN 1.219 nan 8.250 nan 0.000 0.440 116 G N 1.544 110.413 108.800 0.114 0.000 2.249 116 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 116 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 116 G C 0.054 175.005 174.900 0.085 0.000 1.036 116 G CA -0.003 45.177 45.100 0.133 0.000 0.824 116 G HN 0.520 nan 8.290 nan 0.000 0.504 117 L N 1.563 122.773 121.223 -0.022 0.000 3.084 117 L HA 0.381 4.721 4.340 -0.000 0.000 0.238 117 L C 0.987 177.787 176.870 -0.117 0.000 1.327 117 L CA 0.401 55.142 54.840 -0.164 0.000 1.094 117 L CB 0.305 42.242 42.059 -0.202 0.000 1.477 117 L HN 0.437 nan 8.230 nan 0.000 0.514 118 T N -4.541 109.974 114.554 -0.065 0.000 2.848 118 T HA 0.332 4.681 4.350 -0.000 0.000 0.285 118 T C 1.449 176.126 174.700 -0.038 0.000 0.995 118 T CA -0.808 61.262 62.100 -0.050 0.000 0.970 118 T CB 1.919 70.772 68.868 -0.025 0.000 0.976 118 T HN -0.143 nan 8.240 nan 0.000 0.441 119 I N 2.736 123.281 120.570 -0.042 0.000 2.141 119 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 119 I C -0.329 175.785 176.117 -0.005 0.000 1.035 119 I CA 1.533 62.816 61.300 -0.028 0.000 1.302 119 I CB -2.291 35.695 38.000 -0.023 0.000 1.006 119 I HN 0.607 nan 8.210 nan 0.000 0.413 120 P HA -0.205 nan 4.420 nan 0.000 0.212 120 P C 1.762 179.075 177.300 0.023 0.000 1.178 120 P CA 1.613 64.720 63.100 0.011 0.000 0.915 120 P CB -0.268 31.436 31.700 0.008 0.000 0.788 121 Q N -1.055 118.760 119.800 0.023 0.000 2.242 121 Q HA -0.203 4.137 4.340 -0.000 0.000 0.211 121 Q C 2.250 178.296 176.000 0.077 0.000 0.992 121 Q CA 1.198 57.028 55.803 0.044 0.000 0.889 121 Q CB -0.663 28.102 28.738 0.045 0.000 0.913 121 Q HN 0.133 nan 8.270 nan 0.000 0.422 122 L N -0.575 120.688 121.223 0.067 0.000 2.131 122 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 122 L C 1.887 178.826 176.870 0.114 0.000 1.087 122 L CA 1.627 56.531 54.840 0.107 0.000 0.767 122 L CB -0.120 41.942 42.059 0.004 0.000 0.917 122 L HN 0.065 nan 8.230 nan 0.000 0.441 123 T N -1.479 113.117 114.554 0.071 0.000 3.113 123 T HA -0.030 4.320 4.350 -0.000 0.000 0.256 123 T C 1.656 176.392 174.700 0.061 0.000 1.131 123 T CA 0.518 62.660 62.100 0.070 0.000 1.074 123 T CB 0.165 69.065 68.868 0.053 0.000 0.944 123 T HN 0.382 nan 8.240 nan 0.000 0.516 124 Q N 1.121 120.954 119.800 0.054 0.000 2.036 124 Q HA -0.041 4.299 4.340 -0.000 0.000 0.195 124 Q C 2.745 178.765 176.000 0.033 0.000 0.971 124 Q CA 1.405 57.230 55.803 0.038 0.000 0.826 124 Q CB -0.027 28.728 28.738 0.029 0.000 0.896 124 Q HN 0.600 nan 8.270 nan 0.000 0.449 125 S N 0.127 115.856 115.700 0.048 0.000 2.400 125 S HA -0.137 4.332 4.470 -0.000 0.000 0.232 125 S C 2.004 176.614 174.600 0.016 0.000 1.025 125 S CA 1.103 59.318 58.200 0.024 0.000 0.993 125 S CB -0.888 62.344 63.200 0.054 0.000 0.808 125 S HN 0.484 nan 8.310 nan 0.000 0.478 126 G N 1.665 110.507 108.800 0.070 0.000 2.446 126 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.217 126 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.217 126 G C 1.441 176.381 174.900 0.067 0.000 1.168 126 G CA 1.108 46.259 45.100 0.085 0.000 0.771 126 G HN 0.478 nan 8.290 nan 0.000 0.551 127 V N 0.402 120.347 119.914 0.052 0.000 2.343 127 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 127 V C 3.068 179.162 176.094 -0.001 0.000 1.051 127 V CA 1.515 63.839 62.300 0.039 0.000 1.036 127 V CB -0.323 31.519 31.823 0.033 0.000 0.654 127 V HN 0.254 nan 8.190 nan 0.000 0.451 128 V N -0.435 119.459 119.914 -0.034 0.000 2.332 128 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 128 V C 2.403 178.398 176.094 -0.164 0.000 1.055 128 V CA 1.914 64.154 62.300 -0.100 0.000 1.038 128 V CB -0.450 31.308 31.823 -0.108 0.000 0.651 128 V HN 0.408 nan 8.190 nan 0.000 0.450 129 V N -0.781 119.060 119.914 -0.121 0.000 2.358 129 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 129 V C 2.324 178.396 176.094 -0.037 0.000 1.047 129 V CA 1.750 63.972 62.300 -0.129 0.000 1.035 129 V CB -0.409 31.347 31.823 -0.111 0.000 0.658 129 V HN 0.405 nan 8.190 nan 0.000 0.452 130 L N -0.525 120.728 121.223 0.050 0.000 1.994 130 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 130 L C 2.254 179.179 176.870 0.092 0.000 1.071 130 L CA 1.909 56.830 54.840 0.135 0.000 0.745 130 L CB -0.611 41.538 42.059 0.150 0.000 0.892 130 L HN 0.158 nan 8.230 nan 0.000 0.431 131 I N -0.845 119.741 120.570 0.027 0.000 2.163 131 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 131 I C 2.576 178.671 176.117 -0.036 0.000 1.085 131 I CA 1.513 62.819 61.300 0.011 0.000 1.347 131 I CB -1.172 36.815 38.000 -0.021 0.000 1.044 131 I HN 0.263 nan 8.210 nan 0.000 0.408 132 L N 0.171 121.277 121.223 -0.195 0.000 2.079 132 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 132 L C 2.568 179.363 176.870 -0.126 0.000 1.081 132 L CA 1.572 56.160 54.840 -0.420 0.000 0.752 132 L CB -0.661 40.722 42.059 -1.127 0.000 0.896 132 L HN 0.286 nan 8.230 nan 0.000 0.433 133 T N -0.760 113.841 114.554 0.079 0.000 2.622 133 T HA -0.204 4.145 4.350 -0.000 0.000 0.266 133 T C 1.928 176.788 174.700 0.267 0.000 1.047 133 T CA 1.740 64.008 62.100 0.280 0.000 1.159 133 T CB -0.432 68.524 68.868 0.147 0.000 0.863 133 T HN 0.102 nan 8.240 nan 0.000 0.422 134 V N 1.728 121.817 119.914 0.291 0.000 2.282 134 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 134 V C 2.549 178.823 176.094 0.300 0.000 1.057 134 V CA 1.627 64.154 62.300 0.378 0.000 1.032 134 V CB -0.929 31.080 31.823 0.309 0.000 0.645 134 V HN 0.406 nan 8.190 nan 0.000 0.447 135 L N 0.957 122.299 121.223 0.198 0.000 1.994 135 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 135 L C 2.721 179.712 176.870 0.201 0.000 1.071 135 L CA 2.121 57.059 54.840 0.165 0.000 0.745 135 L CB -0.795 41.315 42.059 0.085 0.000 0.892 135 L HN 0.566 nan 8.230 nan 0.000 0.431 136 S N -1.972 113.874 115.700 0.244 0.000 2.481 136 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 136 S C 1.980 176.690 174.600 0.185 0.000 0.996 136 S CA 1.017 59.376 58.200 0.265 0.000 0.942 136 S CB -0.034 63.449 63.200 0.471 0.000 0.768 136 S HN 0.262 nan 8.310 nan 0.000 0.520 137 S N 1.299 117.115 115.700 0.192 0.000 2.348 137 S HA 0.064 4.533 4.470 -0.000 0.000 0.219 137 S C 1.969 176.702 174.600 0.223 0.000 1.033 137 S CA 0.999 59.245 58.200 0.077 0.000 0.974 137 S CB -0.479 62.731 63.200 0.018 0.000 0.868 137 S HN 0.404 nan 8.310 nan 0.000 0.459 138 V N 1.860 122.038 119.914 0.441 0.000 2.343 138 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 138 V C 2.595 178.878 176.094 0.314 0.000 1.051 138 V CA 1.996 64.577 62.300 0.468 0.000 1.036 138 V CB -1.449 30.593 31.823 0.364 0.000 0.654 138 V HN 0.592 nan 8.190 nan 0.000 0.451 139 G N -0.628 108.308 108.800 0.227 0.000 2.440 139 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 139 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 139 G C 1.614 176.602 174.900 0.147 0.000 1.154 139 G CA 0.972 46.174 45.100 0.169 0.000 0.767 139 G HN 0.458 nan 8.290 nan 0.000 0.552 140 L N 0.420 121.719 121.223 0.126 0.000 2.095 140 L HA 0.097 4.436 4.340 -0.000 0.000 0.204 140 L C 3.307 180.232 176.870 0.091 0.000 1.080 140 L CA 0.824 55.711 54.840 0.080 0.000 0.759 140 L CB -0.274 41.800 42.059 0.026 0.000 0.914 140 L HN 0.283 nan 8.230 nan 0.000 0.439 141 A N -0.284 122.602 122.820 0.111 0.000 2.178 141 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 141 A C 2.137 179.879 177.584 0.264 0.000 1.157 141 A CA 1.576 53.666 52.037 0.087 0.000 0.689 141 A CB -0.474 18.476 19.000 -0.084 0.000 0.787 141 A HN 0.419 nan 8.150 nan 0.000 0.465 142 A N -1.636 121.357 122.820 0.288 0.000 2.348 142 A HA 0.521 4.840 4.320 -0.000 0.000 0.224 142 A C 1.096 178.768 177.584 0.147 0.000 1.227 142 A CA -0.228 51.962 52.037 0.255 0.000 0.885 142 A CB -0.176 18.959 19.000 0.226 0.000 0.933 142 A HN 0.489 nan 8.150 nan 0.000 0.506 143 M N 0.000 119.672 119.600 0.120 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.349 55.300 0.082 0.000 0.988 143 M CB 0.000 32.638 32.600 0.064 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411