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 2cb6_1_C DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSKGFIL DLDYNQDFDM FAPNGEIPNN DATA SEQUENCE NLL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.345 176.300 0.075 0.000 2.045 37 D CA 0.000 54.005 54.000 0.009 0.000 0.868 37 D CB 0.000 40.815 40.800 0.026 0.000 0.688 38 N N -0.859 117.931 118.700 0.149 0.000 2.167 38 N HA 0.048 4.788 4.740 0.000 0.000 0.234 38 N C 0.262 175.924 175.510 0.254 0.000 1.312 38 N CA 0.228 53.453 53.050 0.292 0.000 0.861 38 N CB 0.392 38.977 38.487 0.163 0.000 1.217 38 N HN 0.256 nan 8.380 nan 0.000 0.504 39 T N 0.736 115.418 114.554 0.214 0.000 2.778 39 T HA -0.119 4.231 4.350 0.000 0.000 0.269 39 T C 1.502 176.282 174.700 0.134 0.000 1.050 39 T CA 1.642 63.820 62.100 0.131 0.000 1.137 39 T CB -0.484 68.443 68.868 0.099 0.000 0.860 39 T HN 0.584 nan 8.240 nan 0.000 0.468 40 W N 2.917 124.218 121.300 0.003 0.000 2.424 40 W HA 0.016 4.676 4.660 -0.000 0.000 0.264 40 W C 1.092 177.633 176.519 0.036 0.000 1.229 40 W CA 0.517 57.871 57.345 0.015 0.000 1.208 40 W CB -0.931 28.557 29.460 0.047 0.000 1.127 40 W HN 0.412 nan 8.180 nan 0.000 0.588 41 I N -1.364 118.776 120.570 -0.717 0.000 3.621 41 I HA 0.220 4.390 4.170 0.000 0.000 0.325 41 I C 1.426 177.355 176.117 -0.312 0.000 1.554 41 I CA -0.384 60.520 61.300 -0.661 0.000 1.053 41 I CB -0.042 37.289 38.000 -1.116 0.000 1.302 41 I HN -0.201 nan 8.210 nan 0.000 0.518 42 Q N 1.791 121.483 119.800 -0.179 0.000 2.291 42 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 42 Q C 2.185 178.105 176.000 -0.133 0.000 0.970 42 Q CA 1.596 57.336 55.803 -0.105 0.000 0.876 42 Q CB 0.297 29.009 28.738 -0.044 0.000 0.935 42 Q HN 0.769 nan 8.270 nan 0.000 0.455 43 A N 1.044 123.731 122.820 -0.221 0.000 2.067 43 A HA 0.244 4.564 4.320 0.000 0.000 0.217 43 A C 1.205 178.702 177.584 -0.145 0.000 1.156 43 A CA 0.565 52.357 52.037 -0.408 0.000 0.683 43 A CB -0.306 18.372 19.000 -0.537 0.000 0.808 43 A HN 0.278 nan 8.150 nan 0.000 0.455 44 A N 1.031 123.791 122.820 -0.100 0.000 2.624 44 A HA 0.352 4.672 4.320 0.000 0.000 0.231 44 A C 0.991 178.559 177.584 -0.027 0.000 1.034 44 A CA 0.576 52.568 52.037 -0.074 0.000 0.754 44 A CB -0.224 18.700 19.000 -0.125 0.000 0.953 44 A HN 0.859 nan 8.150 nan 0.000 0.509 56 L N 0.471 121.821 121.223 0.211 0.000 2.103 56 L HA -0.246 4.094 4.340 0.000 0.000 0.215 56 L C 2.278 179.355 176.870 0.346 0.000 1.080 56 L CA 2.969 57.966 54.840 0.263 0.000 0.764 56 L CB -0.884 41.351 42.059 0.294 0.000 0.890 56 L HN 0.649 nan 8.230 nan 0.000 0.435 57 Y N -0.416 120.010 120.300 0.211 0.000 2.089 57 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 57 Y C 2.617 178.464 175.900 -0.089 0.000 1.139 57 Y CA 2.092 60.105 58.100 -0.145 0.000 1.123 57 Y CB -0.224 37.881 38.460 -0.591 0.000 0.980 57 Y HN 0.269 nan 8.280 nan 0.000 0.493 58 Q N -0.139 119.743 119.800 0.136 0.000 2.112 58 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 58 Q C 2.280 178.273 176.000 -0.011 0.000 0.987 58 Q CA 1.373 57.205 55.803 0.047 0.000 0.858 58 Q CB -0.880 27.906 28.738 0.080 0.000 0.905 58 Q HN 0.467 nan 8.270 nan 0.000 0.420 59 L N 0.438 121.683 121.223 0.035 0.000 2.189 59 L HA -0.170 4.170 4.340 0.000 0.000 0.214 59 L C 1.908 178.799 176.870 0.035 0.000 1.097 59 L CA 1.473 56.339 54.840 0.043 0.000 0.764 59 L CB -0.583 41.522 42.059 0.075 0.000 0.900 59 L HN 0.155 nan 8.230 nan 0.000 0.436 60 I N -1.843 118.718 120.570 -0.016 0.000 2.594 60 I HA -0.137 4.033 4.170 0.000 0.000 0.237 60 I C 2.322 178.368 176.117 -0.117 0.000 1.071 60 I CA 0.964 62.255 61.300 -0.014 0.000 1.427 60 I CB -0.584 37.410 38.000 -0.011 0.000 1.218 60 I HN 0.158 nan 8.210 nan 0.000 0.444 61 S N -0.688 114.814 115.700 -0.330 0.000 2.462 61 S HA -0.239 4.231 4.470 0.000 0.000 0.243 61 S C 1.906 176.407 174.600 -0.165 0.000 1.003 61 S CA 1.898 59.895 58.200 -0.340 0.000 0.970 61 S CB -1.036 61.829 63.200 -0.558 0.000 0.762 61 S HN 0.472 nan 8.310 nan 0.000 0.510 62 T N 1.427 115.921 114.554 -0.100 0.000 3.014 62 T HA 0.104 4.454 4.350 0.000 0.000 0.263 62 T C 1.101 175.790 174.700 -0.019 0.000 1.078 62 T CA 0.367 62.440 62.100 -0.045 0.000 1.135 62 T CB -0.175 68.681 68.868 -0.019 0.000 0.895 62 T HN 0.497 nan 8.240 nan 0.000 0.480 63 R N 1.061 121.565 120.500 0.008 0.000 3.179 63 R HA 0.399 4.739 4.340 0.000 0.000 0.317 63 R C -0.617 175.708 176.300 0.042 0.000 1.331 63 R CA -0.047 56.081 56.100 0.046 0.000 1.184 63 R CB 0.142 30.503 30.300 0.102 0.000 1.408 63 R HN 0.367 nan 8.270 nan 0.000 0.598 64 I N 2.683 123.235 120.570 -0.030 0.000 2.437 64 I HA 0.272 4.442 4.170 0.000 0.000 0.279 64 I C -2.070 173.942 176.117 -0.175 0.000 1.028 64 I CA -2.432 58.822 61.300 -0.076 0.000 1.142 64 I CB 1.612 39.560 38.000 -0.088 0.000 1.266 64 I HN -0.114 nan 8.210 nan 0.000 0.461 65 P HA 0.037 nan 4.420 nan 0.000 0.262 65 P C 0.775 177.719 177.300 -0.592 0.000 1.182 65 P CA 0.256 62.992 63.100 -0.607 0.000 0.761 65 P CB 0.868 31.710 31.700 -1.429 0.000 0.795 66 S N 1.628 117.147 115.700 -0.303 0.000 2.462 66 S HA -0.152 4.318 4.470 0.000 0.000 0.243 66 S C 1.237 175.796 174.600 -0.068 0.000 1.003 66 S CA 1.266 59.391 58.200 -0.124 0.000 0.970 66 S CB -0.771 62.427 63.200 -0.003 0.000 0.762 66 S HN 0.676 nan 8.310 nan 0.000 0.510 67 F N -0.423 119.543 119.950 0.027 0.000 2.749 67 F HA 0.636 5.163 4.527 0.000 0.000 0.300 67 F C 1.717 177.546 175.800 0.049 0.000 1.103 67 F CA -0.180 57.836 58.000 0.026 0.000 1.342 67 F CB -0.580 38.432 39.000 0.020 0.000 1.098 67 F HN 0.072 nan 8.300 nan 0.000 0.586 68 A N 0.624 123.160 122.820 -0.472 0.000 1.903 68 A HA 0.236 4.556 4.320 0.000 0.000 0.213 68 A C 1.121 178.743 177.584 0.063 0.000 1.185 68 A CA 0.909 52.851 52.037 -0.159 0.000 0.628 68 A CB -0.778 18.047 19.000 -0.292 0.000 0.830 68 A HN 0.372 nan 8.150 nan 0.000 0.446 69 S N -1.403 114.253 115.700 -0.072 0.000 2.381 69 S HA 0.411 4.881 4.470 0.000 0.000 0.193 69 S C -1.813 172.727 174.600 -0.099 0.000 1.287 69 S CA -0.749 57.385 58.200 -0.110 0.000 1.199 69 S CB 1.452 64.474 63.200 -0.295 0.000 1.214 69 S HN 0.162 nan 8.310 nan 0.000 0.444 70 P HA -0.207 nan 4.420 nan 0.000 0.217 70 P C 0.918 178.194 177.300 -0.040 0.000 1.162 70 P CA 1.576 64.658 63.100 -0.029 0.000 0.901 70 P CB -0.021 31.670 31.700 -0.015 0.000 0.793 71 N N -0.537 118.124 118.700 -0.067 0.000 2.457 71 N HA 0.090 4.830 4.740 0.000 0.000 0.180 71 N C 1.195 176.750 175.510 0.075 0.000 1.050 71 N CA 1.324 54.357 53.050 -0.027 0.000 0.906 71 N CB -0.377 38.022 38.487 -0.147 0.000 0.968 71 N HN 0.377 nan 8.380 nan 0.000 0.445 72 G N 0.134 108.922 108.800 -0.021 0.000 2.795 72 G HA2 -0.250 3.710 3.960 0.000 0.000 0.664 72 G HA3 -0.250 3.710 3.960 0.000 0.000 0.664 72 G C -0.528 174.398 174.900 0.042 0.000 1.381 72 G CA -0.695 44.386 45.100 -0.033 0.000 0.853 72 G HN 0.211 nan 8.290 nan 0.000 0.545 73 L N 1.125 122.293 121.223 -0.092 0.000 2.667 73 L HA 0.117 4.457 4.340 0.000 0.000 0.278 73 L C 0.411 177.258 176.870 -0.038 0.000 1.217 73 L CA 0.637 55.401 54.840 -0.127 0.000 0.935 73 L CB -0.069 41.855 42.059 -0.225 0.000 1.193 73 L HN 0.628 nan 8.230 nan 0.000 0.493 74 H N 3.892 122.866 119.070 -0.160 0.000 2.609 74 H HA 0.481 5.037 4.556 0.000 0.000 0.344 74 H C -0.356 174.937 175.328 -0.059 0.000 1.040 74 H CA -0.638 55.355 56.048 -0.091 0.000 1.216 74 H CB 1.558 31.263 29.762 -0.095 0.000 1.529 74 H HN 0.363 nan 8.280 nan 0.000 0.519 75 M N 1.771 121.383 119.600 0.019 0.000 2.423 75 M HA 0.419 4.899 4.480 0.000 0.000 0.335 75 M C 0.352 176.685 176.300 0.056 0.000 1.177 75 M CA -0.649 54.677 55.300 0.043 0.000 1.038 75 M CB 1.472 34.114 32.600 0.071 0.000 1.641 75 M HN 0.480 nan 8.290 nan 0.000 0.455 76 R N 1.496 122.027 120.500 0.052 0.000 2.504 76 R HA 0.040 4.380 4.340 0.000 0.000 0.291 76 R C -0.287 176.086 176.300 0.122 0.000 0.974 76 R CA 0.506 56.663 56.100 0.095 0.000 1.077 76 R CB 0.262 30.627 30.300 0.109 0.000 0.926 76 R HN 0.597 nan 8.270 nan 0.000 0.407 77 E N 1.909 122.198 120.200 0.148 0.000 2.231 77 E HA 0.046 4.396 4.350 0.000 0.000 0.277 77 E C -0.355 176.370 176.600 0.208 0.000 0.999 77 E CA -0.317 56.166 56.400 0.138 0.000 0.827 77 E CB 1.133 30.900 29.700 0.112 0.000 1.101 77 E HN 0.373 nan 8.360 nan 0.000 0.393 78 Q N 0.227 120.081 119.800 0.088 0.000 2.493 78 Q HA -0.196 4.144 4.340 0.000 0.000 0.278 78 Q C 0.522 176.329 176.000 -0.321 0.000 1.216 78 Q CA 0.776 56.578 55.803 -0.001 0.000 0.875 78 Q CB -2.156 26.648 28.738 0.110 0.000 1.262 78 Q HN 0.783 nan 8.270 nan 0.000 0.468 79 T N -2.116 112.306 114.554 -0.221 0.000 3.118 79 T HA 0.244 4.594 4.350 0.000 0.000 0.260 79 T C 1.021 175.630 174.700 -0.151 0.000 1.139 79 T CA 0.862 62.804 62.100 -0.263 0.000 1.085 79 T CB -0.259 68.604 68.868 -0.008 0.000 0.934 79 T HN 0.580 nan 8.240 nan 0.000 0.518 80 I N -2.934 117.574 120.570 -0.104 0.000 2.913 80 I HA 0.526 4.696 4.170 0.000 0.000 0.302 80 I C -1.642 174.453 176.117 -0.037 0.000 1.246 80 I CA -1.257 60.018 61.300 -0.041 0.000 1.010 80 I CB 2.154 40.154 38.000 0.001 0.000 1.259 80 I HN -0.254 nan 8.210 nan 0.000 0.434 81 D N 3.078 123.467 120.400 -0.018 0.000 2.425 81 D HA 0.053 4.693 4.640 0.000 0.000 0.247 81 D C 1.284 177.583 176.300 -0.002 0.000 1.147 81 D CA 0.404 54.399 54.000 -0.008 0.000 0.879 81 D CB 1.614 42.412 40.800 -0.003 0.000 1.179 81 D HN 0.711 nan 8.370 nan 0.000 0.456 82 S N 3.151 118.852 115.700 0.002 0.000 2.442 82 S HA -0.193 4.277 4.470 0.000 0.000 0.236 82 S C 1.225 175.827 174.600 0.004 0.000 1.007 82 S CA 0.926 59.128 58.200 0.004 0.000 0.965 82 S CB -0.116 63.089 63.200 0.007 0.000 0.773 82 S HN 0.521 nan 8.310 nan 0.000 0.504 83 N N 1.777 120.479 118.700 0.003 0.000 2.288 83 N HA 0.016 4.756 4.740 0.000 0.000 0.199 83 N C 2.183 177.694 175.510 0.001 0.000 1.043 83 N CA 1.468 54.520 53.050 0.002 0.000 0.947 83 N CB -0.888 37.600 38.487 0.003 0.000 1.140 83 N HN 0.537 nan 8.380 nan 0.000 0.490 84 T N -2.093 112.461 114.554 -0.001 0.000 2.665 84 T HA -0.038 4.312 4.350 0.000 0.000 0.268 84 T C 1.731 176.431 174.700 -0.001 0.000 1.035 84 T CA 1.521 63.619 62.100 -0.003 0.000 1.151 84 T CB -1.027 67.837 68.868 -0.006 0.000 0.862 84 T HN 0.499 nan 8.240 nan 0.000 0.438 85 G N 0.825 109.626 108.800 0.001 0.000 2.136 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 85 G C -0.173 174.733 174.900 0.010 0.000 0.989 85 G CA 0.176 45.280 45.100 0.007 0.000 0.682 85 G HN 0.785 nan 8.290 nan 0.000 0.522 86 Q N -0.345 119.456 119.800 0.001 0.000 2.259 86 Q HA 0.525 4.865 4.340 0.000 0.000 0.249 86 Q C 1.252 177.258 176.000 0.009 0.000 0.914 86 Q CA -0.644 55.156 55.803 -0.004 0.000 0.904 86 Q CB 1.010 29.738 28.738 -0.016 0.000 1.213 86 Q HN 0.517 nan 8.270 nan 0.000 0.428 87 I N 1.873 122.460 120.570 0.029 0.000 2.932 87 I HA -0.174 3.996 4.170 0.000 0.000 0.295 87 I C 0.543 176.678 176.117 0.031 0.000 1.227 87 I CA 0.328 61.666 61.300 0.064 0.000 1.429 87 I CB 0.029 38.114 38.000 0.143 0.000 1.339 87 I HN 0.463 nan 8.210 nan 0.000 0.589 88 Q N 6.299 126.108 119.800 0.015 0.000 2.472 88 Q HA 0.321 4.661 4.340 0.000 0.000 0.227 88 Q C -0.529 175.534 176.000 0.105 0.000 1.156 88 Q CA 0.173 55.977 55.803 0.001 0.000 0.924 88 Q CB 0.151 28.801 28.738 -0.147 0.000 1.354 88 Q HN 0.506 nan 8.270 nan 0.000 0.525 89 I N 4.729 125.308 120.570 0.015 0.000 2.213 89 I HA 0.138 4.308 4.170 0.000 0.000 0.295 89 I C -0.332 175.753 176.117 -0.054 0.000 1.172 89 I CA -0.317 60.872 61.300 -0.185 0.000 1.443 89 I CB -0.567 37.191 38.000 -0.404 0.000 1.491 89 I HN 0.597 nan 8.210 nan 0.000 0.652 90 D N 1.607 122.143 120.400 0.227 0.000 2.727 90 D HA 0.237 4.877 4.640 0.000 0.000 0.264 90 D C 0.475 176.961 176.300 0.311 0.000 1.101 90 D CA -0.726 53.401 54.000 0.211 0.000 1.122 90 D CB 0.409 41.314 40.800 0.175 0.000 1.390 90 D HN -0.145 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.200 118.700 0.096 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.675 175.510 0.053 0.000 1.017 91 N CA 0.855 53.879 53.050 -0.043 0.000 0.861 91 N CB -0.186 37.948 38.487 -0.587 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.086 120.112 120.200 -0.003 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.725 177.177 176.600 -0.247 0.000 0.992 92 E CA 1.288 57.601 56.400 -0.146 0.000 0.804 92 E CB -0.284 29.244 29.700 -0.286 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.252 117.931 119.070 0.189 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.073 175.499 175.328 0.162 0.000 1.037 93 H CA -0.324 55.845 56.048 0.201 0.000 1.168 93 H CB 0.247 30.151 29.762 0.237 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.109 120.500 0.186 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.009 175.211 176.300 -0.133 0.000 1.075 94 R CA -0.090 55.908 56.100 -0.169 0.000 1.005 94 R CB 0.331 30.665 30.300 0.057 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.183 126.237 121.223 -0.282 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.936 175.839 176.870 -0.158 0.000 1.014 95 L CA -1.105 53.665 54.840 -0.118 0.000 0.820 95 L CB 2.030 44.082 42.059 -0.011 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.303 122.462 121.223 -0.107 0.000 2.393 96 L HA 0.699 5.039 4.340 0.000 0.000 0.260 96 L C -0.787 176.001 176.870 -0.136 0.000 1.002 96 L CA -0.672 54.071 54.840 -0.161 0.000 0.818 96 L CB 2.458 44.367 42.059 -0.251 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.844 121.251 120.500 -0.156 0.000 2.515 97 R HA 0.386 4.726 4.340 0.000 0.000 0.291 97 R C -2.132 174.167 176.300 -0.003 0.000 1.046 97 R CA -0.439 55.590 56.100 -0.117 0.000 0.914 97 R CB 1.217 31.299 30.300 -0.364 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.024 125.418 121.300 0.157 0.000 2.335 98 W HA 0.319 4.979 4.660 0.000 0.000 0.306 98 W C 0.068 176.735 176.519 0.247 0.000 1.216 98 W CA 0.095 57.578 57.345 0.230 0.000 1.237 98 W CB 1.003 30.592 29.460 0.214 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.354 120.400 0.577 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.450 177.097 176.300 0.579 0.000 1.186 99 D CA -0.633 53.672 54.000 0.508 0.000 0.845 99 D CB 1.861 42.941 40.800 0.467 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.243 122.033 120.500 0.482 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.890 176.300 0.411 0.000 0.905 100 R CA -0.086 56.295 56.100 0.469 0.000 1.064 100 R CB 0.737 31.276 30.300 0.397 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.043 122.722 120.500 0.299 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.309 173.858 176.300 -0.222 0.000 1.052 101 R CA -1.868 54.245 56.100 0.022 0.000 0.988 101 R CB 0.638 30.911 30.300 -0.046 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.681 177.300 -0.814 0.000 1.246 102 P CA -1.612 60.987 63.100 -0.836 0.000 0.795 102 P CB 0.520 32.027 31.700 -0.321 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.758 177.300 -1.026 0.000 1.148 103 P CA 1.450 63.701 63.100 -1.415 0.000 0.822 103 P CB -0.250 30.214 31.700 -2.059 0.000 0.784 104 N N -0.265 118.168 118.700 -0.445 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.532 177.021 175.510 -0.034 0.000 1.012 104 N CA 1.369 54.485 53.050 0.109 0.000 0.870 104 N CB -0.705 37.859 38.487 0.129 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.328 119.926 120.400 -0.244 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 177.998 176.300 -0.353 0.000 0.997 105 D CA 0.230 54.096 54.000 -0.223 0.000 0.920 105 D CB -0.006 40.661 40.800 -0.221 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.041 121.287 120.570 -0.540 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.299 178.072 176.117 -0.574 0.000 1.075 106 I CA 0.950 61.813 61.300 -0.728 0.000 1.334 106 I CB -1.465 35.872 38.000 -1.106 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.631 119.950 -0.881 0.000 2.451 107 F HA -0.125 4.402 4.527 0.000 0.000 0.299 107 F C 2.193 177.540 175.800 -0.755 0.000 1.101 107 F CA 0.545 57.929 58.000 -1.026 0.000 1.436 107 F CB -0.942 36.912 39.000 -1.911 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.246 121.265 121.223 -0.341 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.817 178.648 176.870 -0.064 0.000 1.079 108 L CA 1.731 56.563 54.840 -0.014 0.000 0.780 108 L CB -0.877 41.258 42.059 0.126 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.059 118.677 118.700 -0.136 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.427 175.510 -0.180 0.000 1.066 109 N CA 0.867 53.842 53.050 -0.126 0.000 0.895 109 N CB 0.390 38.811 38.487 -0.110 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.264 109.877 108.800 -0.311 0.000 2.642 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 110 G C -1.049 173.537 174.900 -0.524 0.000 1.338 110 G CA -0.604 44.247 45.100 -0.416 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.509 119.950 -0.139 0.000 2.334 111 F HA 0.629 5.156 4.527 0.000 0.000 0.367 111 F C 0.945 176.691 175.800 -0.091 0.000 1.115 111 F CA -0.613 57.305 58.000 -0.137 0.000 1.116 111 F CB 1.024 39.935 39.000 -0.148 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.633 126.251 120.570 0.081 0.000 2.336 112 I HA 0.340 4.510 4.170 0.000 0.000 0.292 112 I C -2.066 174.074 176.117 0.038 0.000 0.991 112 I CA -2.157 59.162 61.300 0.031 0.000 1.227 112 I CB 1.180 39.178 38.000 -0.004 0.000 1.366 112 I HN 0.321 nan 8.210 nan 0.000 0.466 113 P HA 0.087 nan 4.420 nan 0.000 0.270 113 P C 0.311 177.607 177.300 -0.007 0.000 1.221 113 P CA -0.157 62.930 63.100 -0.021 0.000 0.788 113 P CB 0.567 32.211 31.700 -0.094 0.000 0.904 114 R N 0.074 120.576 120.500 0.004 0.000 2.148 114 R HA 0.025 4.365 4.340 0.000 0.000 0.227 114 R C 0.064 176.362 176.300 -0.003 0.000 1.103 114 R CA 0.694 56.807 56.100 0.022 0.000 0.983 114 R CB -0.159 30.170 30.300 0.048 0.000 0.874 114 R HN 0.254 nan 8.270 nan 0.000 0.451 115 V N 2.317 122.209 119.914 -0.037 0.000 2.311 115 V HA 0.091 4.211 4.120 0.000 0.000 0.275 115 V C 0.591 176.648 176.094 -0.062 0.000 1.022 115 V CA -0.520 61.751 62.300 -0.048 0.000 0.830 115 V CB 1.201 32.983 31.823 -0.067 0.000 1.012 115 V HN 0.313 nan 8.190 nan 0.000 0.452 116 T N 1.778 116.307 114.554 -0.041 0.000 2.833 116 T HA 0.198 4.548 4.350 0.000 0.000 0.312 116 T C 1.117 175.790 174.700 -0.046 0.000 1.085 116 T CA -0.452 61.623 62.100 -0.043 0.000 0.955 116 T CB 0.541 69.392 68.868 -0.028 0.000 1.353 116 T HN 0.385 nan 8.240 nan 0.000 0.544 117 N N -0.225 118.451 118.700 -0.040 0.000 2.354 117 N HA -0.046 4.694 4.740 0.000 0.000 0.179 117 N C 1.776 177.271 175.510 -0.025 0.000 1.021 117 N CA 0.703 53.731 53.050 -0.036 0.000 0.887 117 N CB -0.478 37.989 38.487 -0.032 0.000 0.974 117 N HN 0.688 nan 8.380 nan 0.000 0.437 118 Q N 1.129 120.917 119.800 -0.020 0.000 2.472 118 Q HA -0.014 4.326 4.340 0.000 0.000 0.208 118 Q C -0.089 175.903 176.000 -0.012 0.000 0.958 118 Q CA 0.934 56.729 55.803 -0.014 0.000 0.932 118 Q CB -0.005 28.727 28.738 -0.010 0.000 1.007 118 Q HN 0.527 nan 8.270 nan 0.000 0.508 119 N N -1.751 116.940 118.700 -0.016 0.000 2.307 119 N HA 0.123 4.863 4.740 0.000 0.000 0.248 119 N C -0.906 174.594 175.510 -0.017 0.000 1.322 119 N CA -0.418 52.625 53.050 -0.012 0.000 0.861 119 N CB 0.204 38.686 38.487 -0.007 0.000 1.303 119 N HN 0.066 nan 8.380 nan 0.000 0.498 120 L N 0.978 122.187 121.223 -0.023 0.000 2.349 120 L HA 0.540 4.880 4.340 0.000 0.000 0.275 120 L C -0.078 176.780 176.870 -0.019 0.000 1.115 120 L CA -0.101 54.721 54.840 -0.030 0.000 0.820 120 L CB 1.369 43.401 42.059 -0.045 0.000 1.135 120 L HN 0.219 nan 8.230 nan 0.000 0.445 121 S N 5.753 121.443 115.700 -0.017 0.000 2.399 121 S HA 0.487 4.957 4.470 0.000 0.000 0.215 121 S C -1.826 172.770 174.600 -0.007 0.000 1.456 121 S CA -1.323 56.872 58.200 -0.008 0.000 1.199 121 S CB 0.730 63.929 63.200 -0.001 0.000 1.063 121 S HN 0.600 nan 8.310 nan 0.000 0.476 122 P HA -0.205 nan 4.420 nan 0.000 0.219 122 P C 1.565 178.872 177.300 0.012 0.000 1.158 122 P CA 1.311 64.408 63.100 -0.004 0.000 0.895 122 P CB -0.007 31.694 31.700 0.001 0.000 0.792 123 V N -0.890 119.029 119.914 0.008 0.000 2.392 123 V HA -0.252 3.868 4.120 0.000 0.000 0.249 123 V C 2.148 178.247 176.094 0.010 0.000 1.059 123 V CA 2.136 64.439 62.300 0.004 0.000 1.051 123 V CB -1.209 30.607 31.823 -0.013 0.000 0.658 123 V HN 0.140 nan 8.190 nan 0.000 0.455 124 E N -0.012 120.199 120.200 0.019 0.000 2.057 124 E HA -0.048 4.302 4.350 0.000 0.000 0.191 124 E C 1.842 178.508 176.600 0.110 0.000 0.959 124 E CA 0.722 57.154 56.400 0.053 0.000 0.828 124 E CB -0.380 29.341 29.700 0.034 0.000 0.800 124 E HN 0.462 nan 8.360 nan 0.000 0.460 125 D N 0.177 120.607 120.400 0.049 0.000 2.417 125 D HA -0.119 4.521 4.640 0.000 0.000 0.225 125 D C 1.021 177.292 176.300 -0.049 0.000 0.983 125 D CA 1.469 55.471 54.000 0.005 0.000 0.949 125 D CB -0.330 40.443 40.800 -0.045 0.000 0.879 125 D HN 0.318 nan 8.370 nan 0.000 0.520 126 T N -3.958 110.630 114.554 0.057 0.000 3.200 126 T HA -0.005 4.345 4.350 0.000 0.000 0.284 126 T C 0.317 175.262 174.700 0.408 0.000 1.009 126 T CA -0.558 61.601 62.100 0.099 0.000 0.907 126 T CB -0.447 68.456 68.868 0.058 0.000 1.120 126 T HN 0.218 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.978 119.070 0.259 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.988 176.475 175.328 0.264 0.000 1.234 127 H CA -0.735 55.440 56.048 0.212 0.000 1.452 127 H CB 0.697 30.539 29.762 0.134 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.145 126.389 121.223 0.034 0.000 1.961 128 L HA -0.212 4.128 4.340 0.000 0.000 0.210 128 L C 2.005 178.700 176.870 -0.292 0.000 1.072 128 L CA 1.571 56.232 54.840 -0.298 0.000 0.749 128 L CB -0.709 41.156 42.059 -0.324 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.060 120.922 121.223 -0.402 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.515 179.179 176.870 -0.343 0.000 1.076 129 L CA 1.991 56.589 54.840 -0.404 0.000 0.758 129 L CB -0.850 41.004 42.059 -0.342 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.996 117.411 118.700 -0.488 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.519 175.510 0.000 0.000 1.016 130 N CA 1.178 54.173 53.050 -0.092 0.000 0.866 130 N CB 0.069 38.715 38.487 0.266 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.647 121.881 120.300 -0.109 0.000 2.184 131 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 131 Y C 2.179 178.008 175.900 -0.118 0.000 1.129 131 Y CA 1.211 59.267 58.100 -0.073 0.000 1.144 131 Y CB -0.529 37.930 38.460 -0.002 0.000 0.995 131 Y HN -0.032 nan 8.280 nan 0.000 0.513 132 L N 0.057 121.103 121.223 -0.294 0.000 2.093 132 L HA -0.169 4.171 4.340 0.000 0.000 0.208 132 L C 2.707 179.527 176.870 -0.082 0.000 1.085 132 L CA 1.783 56.428 54.840 -0.324 0.000 0.755 132 L CB -0.497 41.364 42.059 -0.330 0.000 0.904 132 L HN 0.150 nan 8.230 nan 0.000 0.435 133 R N -0.362 120.100 120.500 -0.065 0.000 2.161 133 R HA -0.093 4.247 4.340 0.000 0.000 0.213 133 R C 1.953 178.354 176.300 0.168 0.000 1.055 133 R CA 1.626 57.754 56.100 0.047 0.000 0.996 133 R CB 0.176 30.473 30.300 -0.005 0.000 0.901 133 R HN 0.445 nan 8.270 nan 0.000 0.456 134 T N -4.460 110.103 114.554 0.016 0.000 2.986 134 T HA 0.115 4.465 4.350 0.000 0.000 0.264 134 T C 0.320 174.710 174.700 -0.516 0.000 0.964 134 T CA 0.251 62.311 62.100 -0.067 0.000 0.895 134 T CB 0.205 69.062 68.868 -0.018 0.000 1.163 134 T HN 0.285 nan 8.240 nan 0.000 0.517 135 N N 1.562 119.820 118.700 -0.736 0.000 2.776 135 N HA -0.171 4.569 4.740 0.000 0.000 0.250 135 N C -0.087 175.236 175.510 -0.312 0.000 1.112 135 N CA 0.795 53.320 53.050 -0.876 0.000 0.733 135 N CB -1.733 35.794 38.487 -1.599 0.000 1.097 135 N HN 0.898 nan 8.380 nan 0.000 0.558 136 S N -1.024 114.608 115.700 -0.113 0.000 2.579 136 S HA 0.467 4.937 4.470 0.000 0.000 0.275 136 S C -2.258 172.412 174.600 0.117 0.000 1.345 136 S CA -1.015 57.195 58.200 0.017 0.000 1.031 136 S CB 0.984 64.222 63.200 0.064 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.174 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.181 177.300 0.089 0.000 1.183 137 P CA 0.148 63.300 63.100 0.087 0.000 0.763 137 P CB 0.633 32.362 31.700 0.048 0.000 0.807 138 S N 2.041 117.766 115.700 0.041 0.000 2.843 138 S HA 0.452 4.922 4.470 0.000 0.000 0.301 138 S C 0.607 175.061 174.600 -0.244 0.000 1.206 138 S CA -0.695 57.457 58.200 -0.080 0.000 0.875 138 S CB 0.347 63.546 63.200 -0.002 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.847 120.570 -0.531 0.000 3.883 139 I HA 0.494 4.664 4.170 0.000 0.000 0.326 139 I C -0.852 174.902 176.117 -0.605 0.000 1.283 139 I CA -0.408 60.575 61.300 -0.529 0.000 1.161 139 I CB -0.320 37.330 38.000 -0.584 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.445 121.172 119.950 -0.371 0.000 2.379 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 140 F C 0.217 175.813 175.800 -0.339 0.000 1.096 140 F CA -0.889 56.835 58.000 -0.461 0.000 1.105 140 F CB 1.296 39.745 39.000 -0.920 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.890 121.849 119.914 0.075 0.000 2.577 141 V HA 0.370 4.490 4.120 0.000 0.000 0.303 141 V C -0.458 175.730 176.094 0.157 0.000 1.042 141 V CA -0.741 61.614 62.300 0.091 0.000 0.872 141 V CB 1.858 33.719 31.823 0.063 0.000 0.998 141 V HN 0.817 nan 8.190 nan 0.000 0.423 142 S N 3.069 118.849 115.700 0.132 0.000 2.585 142 S HA 0.831 5.301 4.470 0.000 0.000 0.277 142 S C 0.127 174.726 174.600 -0.002 0.000 1.241 142 S CA -0.464 57.794 58.200 0.096 0.000 1.041 142 S CB 1.674 64.921 63.200 0.078 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.091 113.477 114.554 0.024 0.000 2.843 143 T HA 0.687 5.037 4.350 0.000 0.000 0.302 143 T C -0.760 173.925 174.700 -0.025 0.000 1.232 143 T CA -0.744 61.357 62.100 0.002 0.000 1.009 143 T CB 1.789 70.725 68.868 0.115 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.432 114.978 114.554 -0.014 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.221 174.496 174.700 0.028 0.000 1.003 144 T CA -0.755 61.340 62.100 -0.009 0.000 0.977 144 T CB 0.995 69.886 68.868 0.039 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.847 122.367 120.500 0.033 0.000 2.698 145 R HA 0.412 4.752 4.340 0.000 0.000 0.266 145 R C 0.334 176.656 176.300 0.038 0.000 1.026 145 R CA -0.180 55.946 56.100 0.043 0.000 1.102 145 R CB 0.317 30.647 30.300 0.051 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.469 126.303 122.820 0.024 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.390 177.584 -0.123 0.000 1.109 146 A CA -0.425 51.578 52.037 -0.057 0.000 0.800 146 A CB 0.542 19.530 19.000 -0.021 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.647 120.976 120.500 -0.285 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.288 176.300 -0.543 0.000 0.981 147 R CA -0.178 55.776 56.100 -0.243 0.000 0.905 147 R CB 1.264 31.521 30.300 -0.071 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.693 121.027 120.300 0.056 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.283 176.212 175.900 0.047 0.000 1.019 148 Y CA -1.286 56.847 58.100 0.054 0.000 1.032 148 Y CB 1.393 39.885 38.460 0.053 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.016 118.837 118.700 0.202 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.093 175.489 175.510 0.121 0.000 1.275 149 N CA -0.556 52.570 53.050 0.127 0.000 0.964 149 N CB 0.162 38.707 38.487 0.096 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.959 117.791 118.700 0.082 0.000 2.551 150 N HA 0.040 4.780 4.740 0.000 0.000 0.199 150 N C 0.451 175.996 175.510 0.058 0.000 1.277 150 N CA 0.362 53.450 53.050 0.064 0.000 0.870 150 N CB -0.145 38.371 38.487 0.049 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.650 121.223 0.071 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.960 177.866 176.870 0.061 0.000 1.133 151 L CA 0.207 55.082 54.840 0.059 0.000 0.935 151 L CB 0.319 42.415 42.059 0.061 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.160 110.009 108.800 0.082 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.021 175.017 174.900 0.160 0.000 0.984 152 G CA -0.273 44.854 45.100 0.045 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.855 122.212 121.223 0.223 0.000 2.292 153 L HA 0.518 4.858 4.340 0.000 0.000 0.284 153 L C 0.828 177.897 176.870 0.332 0.000 1.065 153 L CA -0.784 54.206 54.840 0.249 0.000 0.806 153 L CB 1.415 43.560 42.059 0.143 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.525 124.905 120.200 0.300 0.000 2.376 154 E HA 0.299 4.649 4.350 0.000 0.000 0.266 154 E C -0.686 175.889 176.600 -0.041 0.000 1.009 154 E CA -0.303 56.068 56.400 -0.049 0.000 0.902 154 E CB 0.754 30.403 29.700 -0.085 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.269 120.769 120.570 -0.116 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.252 175.843 176.117 -0.037 0.000 1.073 155 I CA -1.212 60.068 61.300 -0.032 0.000 1.016 155 I CB 1.803 39.802 38.000 -0.002 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.122 118.682 114.554 0.010 0.000 2.905 156 T HA 0.176 4.526 4.350 0.000 0.000 0.299 156 T C -2.188 172.540 174.700 0.048 0.000 1.024 156 T CA -0.132 61.990 62.100 0.037 0.000 1.151 156 T CB -0.239 68.646 68.868 0.029 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.744 176.702 177.300 0.243 0.000 1.292 157 P CA -1.223 61.978 63.100 0.170 0.000 0.842 157 P CB 0.792 32.614 31.700 0.204 0.000 1.207 158 W N 1.426 122.787 121.300 0.101 0.000 2.347 158 W HA 0.142 4.802 4.660 -0.000 0.000 0.333 158 W C -0.848 175.705 176.519 0.058 0.000 1.383 158 W CA 1.353 58.727 57.345 0.048 0.000 1.283 158 W CB -0.084 29.402 29.460 0.044 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.618 122.781 114.554 -0.651 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.346 174.700 -1.404 0.000 1.003 159 T CA -1.441 60.100 62.100 -0.932 0.000 0.977 159 T CB 1.670 70.162 68.868 -0.628 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.256 177.300 -0.701 0.000 1.200 160 P CA -0.010 62.504 63.100 -0.976 0.000 0.772 160 P CB 0.453 31.791 31.700 -0.604 0.000 0.855 161 H N 0.032 118.820 119.070 -0.471 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.691 176.871 175.328 -0.247 0.000 1.049 161 H CA 1.311 57.152 56.048 -0.345 0.000 1.334 161 H CB 0.079 29.681 29.762 -0.268 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.397 116.049 115.700 -0.079 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.195 176.724 174.600 -0.119 0.000 0.967 162 S CA 0.224 58.391 58.200 -0.056 0.000 0.920 162 S CB 0.125 63.337 63.200 0.020 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.261 125.930 122.820 -0.252 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.298 177.584 -0.193 0.000 1.182 163 A CA 2.084 53.926 52.037 -0.325 0.000 0.649 163 A CB -1.149 17.479 19.000 -0.619 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.033 118.580 118.700 -0.145 0.000 2.461 164 N HA 0.047 4.787 4.740 0.000 0.000 0.188 164 N C -0.686 174.806 175.510 -0.030 0.000 1.134 164 N CA 0.236 53.242 53.050 -0.074 0.000 0.878 164 N CB -0.024 38.422 38.487 -0.068 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.971 118.700 -0.032 0.000 2.417 165 N HA 0.284 5.024 4.740 0.000 0.000 0.274 165 N C -0.622 174.889 175.510 0.001 0.000 0.987 165 N CA -0.748 52.295 53.050 -0.012 0.000 0.912 165 N CB 0.875 39.350 38.487 -0.020 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.427 119.128 118.700 0.002 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.669 174.825 175.510 -0.026 0.000 0.858 166 N CA 0.668 53.707 53.050 -0.018 0.000 0.890 166 N CB -0.358 38.124 38.487 -0.009 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.912 120.570 -0.068 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.426 176.553 176.117 0.017 0.000 1.031 167 I CA -0.023 61.222 61.300 -0.093 0.000 1.293 167 I CB 0.509 38.407 38.000 -0.170 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.711 120.570 0.031 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.444 174.742 176.117 0.114 0.000 1.128 168 I CA -0.607 60.802 61.300 0.182 0.000 1.031 168 I CB 2.214 40.368 38.000 0.256 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.605 125.114 120.300 0.348 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.108 175.857 175.900 0.109 0.000 1.021 169 Y CA -0.673 57.524 58.100 0.161 0.000 1.079 169 Y CB 1.633 39.992 38.460 -0.170 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.028 123.546 120.500 0.030 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.717 174.374 176.300 -0.350 0.000 1.240 170 R CA -0.475 55.403 56.100 -0.370 0.000 1.270 170 R CB 0.011 30.023 30.300 -0.481 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.498 120.300 -0.113 0.000 2.346 171 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 171 Y C 0.673 176.506 175.900 -0.113 0.000 1.178 171 Y CA 0.116 58.209 58.100 -0.013 0.000 1.331 171 Y CB 0.804 39.395 38.460 0.218 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.802 124.041 120.200 0.065 0.000 2.151 172 E HA 0.549 4.899 4.350 0.000 0.000 0.275 172 E C -1.567 175.018 176.600 -0.025 0.000 0.936 172 E CA -0.457 55.898 56.400 -0.075 0.000 0.777 172 E CB 0.677 30.319 29.700 -0.096 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.004 124.477 120.570 -0.160 0.000 2.608 173 I HA 0.400 4.570 4.170 0.000 0.000 0.295 173 I C -1.167 174.764 176.117 -0.311 0.000 1.049 173 I CA -0.725 60.537 61.300 -0.063 0.000 1.063 173 I CB 1.611 39.604 38.000 -0.011 0.000 1.248 173 I HN 0.487 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.545 119.950 0.279 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.032 175.800 0.313 0.000 1.168 174 F CA -0.382 57.805 58.000 0.311 0.000 1.003 174 F CB 1.758 41.012 39.000 0.423 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.980 126.942 122.820 0.237 0.000 2.566 175 A HA 0.957 5.277 4.320 0.000 0.000 0.292 175 A C -3.045 174.526 177.584 -0.023 0.000 1.112 175 A CA -1.800 50.157 52.037 -0.134 0.000 0.707 175 A CB 2.167 20.802 19.000 -0.608 0.000 1.302 175 A HN 0.266 nan 8.150 nan 0.000 0.409 176 P HA 0.482 nan 4.420 nan 0.000 0.284 176 P C 0.735 178.090 177.300 0.092 0.000 1.253 176 P CA 1.421 64.512 63.100 -0.014 0.000 0.800 176 P CB 1.208 32.876 31.700 -0.053 0.000 0.961 177 G N 1.622 110.483 108.800 0.103 0.000 2.539 177 G HA2 0.257 4.217 3.960 0.000 0.000 0.256 177 G HA3 0.257 4.217 3.960 0.000 0.000 0.256 177 G C 0.025 174.910 174.900 -0.025 0.000 1.233 177 G CA 0.441 45.593 45.100 0.088 0.000 0.936 177 G HN 1.286 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.531 108.800 -0.234 0.000 2.697 178 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 178 G C -0.503 174.207 174.900 -0.317 0.000 1.179 178 G CA 0.009 44.623 45.100 -0.809 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.248 121.649 120.570 -0.283 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.229 176.274 176.117 -0.119 0.000 1.023 179 I CA -0.441 60.795 61.300 -0.107 0.000 1.350 179 I CB 1.491 39.453 38.000 -0.062 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.282 127.649 120.400 -0.055 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.154 177.433 176.300 -0.036 0.000 1.183 180 D CA -0.171 53.810 54.000 -0.032 0.000 0.933 180 D CB 0.690 41.500 40.800 0.017 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.541 124.090 120.570 -0.036 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.097 178.264 176.117 0.083 0.000 1.085 181 I CA 0.974 62.283 61.300 0.015 0.000 1.347 181 I CB -1.217 36.725 38.000 -0.098 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.300 118.700 0.057 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.209 175.510 0.021 0.000 1.024 182 N CA 2.043 55.142 53.050 0.081 0.000 0.853 182 N CB -0.103 38.413 38.487 0.049 0.000 1.008 182 N HN 0.316 nan 8.380 nan 0.000 0.424 183 A N -1.162 121.636 122.820 -0.037 0.000 2.072 183 A HA 0.132 4.452 4.320 0.000 0.000 0.216 183 A C 2.160 179.589 177.584 -0.258 0.000 1.156 183 A CA 1.103 53.055 52.037 -0.142 0.000 0.701 183 A CB -0.257 18.700 19.000 -0.071 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.999 114.557 115.700 -0.239 0.000 2.439 184 S HA 0.316 4.786 4.470 0.000 0.000 0.224 184 S C 0.084 174.247 174.600 -0.728 0.000 1.029 184 S CA 0.294 58.178 58.200 -0.527 0.000 0.946 184 S CB -0.131 62.628 63.200 -0.735 0.000 0.797 184 S HN 0.447 nan 8.310 nan 0.000 0.504 185 F N -0.075 119.872 119.950 -0.005 0.000 2.631 185 F HA 0.634 5.161 4.527 0.000 0.000 0.328 185 F C 0.753 176.598 175.800 0.075 0.000 1.067 185 F CA -0.975 57.075 58.000 0.083 0.000 0.969 185 F CB 1.151 40.342 39.000 0.318 0.000 1.332 185 F HN -0.183 nan 8.300 nan 0.000 0.490 186 S N -0.630 115.208 115.700 0.232 0.000 2.505 186 S HA 0.387 4.857 4.470 0.000 0.000 0.273 186 S C 0.618 175.233 174.600 0.024 0.000 1.123 186 S CA -0.718 57.542 58.200 0.099 0.000 1.006 186 S CB 0.582 63.803 63.200 0.035 0.000 1.243 186 S HN 0.524 nan 8.310 nan 0.000 0.498 187 R N 1.993 122.458 120.500 -0.060 0.000 4.160 187 R HA 0.051 4.391 4.340 0.000 0.000 0.216 187 R C -0.260 175.886 176.300 -0.257 0.000 2.009 187 R CA 0.278 56.269 56.100 -0.181 0.000 1.664 187 R CB -1.029 29.207 30.300 -0.108 0.000 1.216 187 R HN 0.434 nan 8.270 nan 0.000 0.648 188 N N -1.971 116.574 118.700 -0.259 0.000 2.305 188 N HA -0.021 4.719 4.740 0.000 0.000 0.248 188 N C 0.323 175.728 175.510 -0.175 0.000 1.290 188 N CA -0.392 52.551 53.050 -0.179 0.000 0.873 188 N CB 0.158 38.631 38.487 -0.023 0.000 1.261 188 N HN 0.300 nan 8.380 nan 0.000 0.504 189 H N -2.872 116.090 119.070 -0.179 0.000 2.582 189 H HA 0.354 4.910 4.556 0.000 0.000 0.269 189 H C 0.224 175.385 175.328 -0.278 0.000 0.962 189 H CA -0.259 55.550 56.048 -0.398 0.000 1.230 189 H CB 0.190 29.387 29.762 -0.942 0.000 1.445 189 H HN 0.211 nan 8.280 nan 0.000 0.528 190 N N -0.284 118.236 118.700 -0.299 0.000 2.647 190 N HA 0.123 4.863 4.740 0.000 0.000 0.266 190 N C -2.204 173.152 175.510 -0.257 0.000 1.373 190 N CA -1.837 51.101 53.050 -0.186 0.000 0.807 190 N CB 2.270 40.701 38.487 -0.094 0.000 1.513 190 N HN -0.169 nan 8.380 nan 0.000 0.505 191 P HA 0.164 nan 4.420 nan 0.000 0.218 191 P C -0.295 176.647 177.300 -0.596 0.000 1.152 191 P CA 1.086 63.920 63.100 -0.443 0.000 0.826 191 P CB 0.144 31.517 31.700 -0.545 0.000 0.790 192 F N 0.991 120.856 119.950 -0.140 0.000 2.434 192 F HA 0.329 4.856 4.527 -0.000 0.000 0.316 192 F C -1.932 173.805 175.800 -0.106 0.000 1.222 192 F CA -3.013 54.920 58.000 -0.111 0.000 1.207 192 F CB -0.287 38.653 39.000 -0.101 0.000 1.466 192 F HN -0.095 nan 8.300 nan 0.000 0.545 193 P HA -0.055 nan 4.420 nan 0.000 0.268 193 P C -0.384 176.976 177.300 0.099 0.000 1.208 193 P CA 0.012 63.081 63.100 -0.050 0.000 0.777 193 P CB 0.976 32.517 31.700 -0.265 0.000 0.875 194 N N 1.377 120.144 118.700 0.112 0.000 2.564 194 N HA 0.067 4.807 4.740 0.000 0.000 0.248 194 N C 0.648 176.194 175.510 0.060 0.000 0.986 194 N CA -0.459 52.606 53.050 0.025 0.000 0.921 194 N CB 0.696 38.979 38.487 -0.340 0.000 1.136 194 N HN 0.247 nan 8.380 nan 0.000 0.509 195 Q N 0.852 120.707 119.800 0.093 0.000 2.515 195 Q HA 0.105 4.445 4.340 0.000 0.000 0.214 195 Q C -0.489 175.546 176.000 0.058 0.000 0.971 195 Q CA 0.642 56.501 55.803 0.094 0.000 0.952 195 Q CB 0.278 29.064 28.738 0.080 0.000 0.999 195 Q HN 0.357 nan 8.270 nan 0.000 0.524 196 D N 0.259 120.672 120.400 0.021 0.000 2.527 196 D HA 0.062 4.702 4.640 0.000 0.000 0.224 196 D C -0.664 175.610 176.300 -0.045 0.000 1.217 196 D CA -0.089 53.918 54.000 0.011 0.000 0.819 196 D CB 0.512 41.346 40.800 0.057 0.000 1.061 196 D HN 0.313 nan 8.370 nan 0.000 0.515 197 E N 0.830 120.974 120.200 -0.093 0.000 2.343 197 E HA 0.263 4.613 4.350 0.000 0.000 0.269 197 E C -0.650 175.899 176.600 -0.085 0.000 1.047 197 E CA -0.361 55.962 56.400 -0.128 0.000 0.874 197 E CB 0.735 30.317 29.700 -0.197 0.000 1.033 197 E HN -0.139 nan 8.360 nan 0.000 0.409 198 I N 3.809 124.336 120.570 -0.072 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.476 175.546 176.117 -0.159 0.000 1.021 198 I CA -0.537 60.689 61.300 -0.125 0.000 1.091 198 I CB 1.280 39.238 38.000 -0.070 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.525 120.939 114.554 -0.233 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.105 174.700 -0.287 0.000 0.984 199 T CA -0.180 61.840 62.100 -0.133 0.000 1.049 199 T CB 0.741 69.552 68.868 -0.094 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.864 123.844 119.950 0.050 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.276 173.544 175.800 0.033 0.000 1.109 200 F CA -2.649 55.363 58.000 0.020 0.000 1.031 200 F CB 1.465 40.443 39.000 -0.037 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.223 nan 4.420 nan 0.000 0.271 201 P C 0.740 177.974 177.300 -0.111 0.000 1.226 201 P CA 0.588 63.682 63.100 -0.010 0.000 0.765 201 P CB 0.990 32.682 31.700 -0.013 0.000 0.835 202 G N 2.399 111.103 108.800 -0.160 0.000 2.176 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 202 G C 0.584 175.450 174.900 -0.056 0.000 0.979 202 G CA 0.234 45.259 45.100 -0.124 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.001 107.798 108.800 -0.002 0.000 2.642 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.231 203 G C -0.297 174.597 174.900 -0.011 0.000 1.338 203 G CA 0.120 45.240 45.100 0.033 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.212 120.778 120.570 -0.007 0.000 2.686 204 I HA 0.486 4.656 4.170 0.000 0.000 0.295 204 I C 0.560 176.714 176.117 0.061 0.000 1.114 204 I CA -0.866 60.393 61.300 -0.068 0.000 1.038 204 I CB 2.178 40.090 38.000 -0.147 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.819 125.444 120.500 0.208 0.000 2.490 205 R HA 0.267 4.606 4.340 0.000 0.000 0.278 205 R C -1.696 174.670 176.300 0.109 0.000 1.069 205 R CA -1.477 54.724 56.100 0.169 0.000 1.080 205 R CB 0.419 30.841 30.300 0.204 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.257 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.870 177.300 -0.105 0.000 1.150 206 P CA 1.432 64.463 63.100 -0.115 0.000 0.843 206 P CB -0.005 31.613 31.700 -0.137 0.000 0.787 207 E N -1.116 118.956 120.200 -0.214 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.739 177.082 176.600 -0.428 0.000 1.023 207 E CA 0.893 57.065 56.400 -0.381 0.000 0.857 207 E CB -0.999 28.345 29.700 -0.593 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.808 119.950 0.063 0.000 2.695 208 F HA 0.343 4.870 4.527 0.000 0.000 0.303 208 F C 0.687 176.716 175.800 0.382 0.000 1.091 208 F CA -0.336 57.787 58.000 0.206 0.000 1.300 208 F CB 0.475 39.512 39.000 0.062 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.724 121.517 120.570 0.371 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.581 176.117 0.064 0.000 1.050 209 I CA -0.211 61.232 61.300 0.239 0.000 1.245 209 I CB 1.297 39.400 38.000 0.172 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.511 120.500 -0.187 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.655 176.772 176.300 -0.304 0.000 1.128 210 R CA 1.350 57.032 56.100 -0.696 0.000 0.960 210 R CB 0.342 29.986 30.300 -1.093 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.524 113.164 115.700 -0.019 0.000 2.752 211 S HA 0.456 4.926 4.470 0.000 0.000 0.284 211 S C -0.840 173.923 174.600 0.271 0.000 1.189 211 S CA -0.675 57.644 58.200 0.198 0.000 0.835 211 S CB 2.091 65.361 63.200 0.116 0.000 1.192 211 S HN 0.046 nan 8.310 nan 0.000 0.506 212 T N 0.340 115.036 114.554 0.237 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.363 172.478 174.700 0.235 0.000 1.462 212 T CA -0.450 61.620 62.100 -0.049 0.000 1.073 212 T CB 0.805 69.257 68.868 -0.693 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.556 120.300 -0.059 0.000 2.320 213 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 213 Y C 0.654 176.482 175.900 -0.120 0.000 1.055 213 Y CA -1.627 56.396 58.100 -0.129 0.000 1.143 213 Y CB 1.229 39.518 38.460 -0.285 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.728 123.945 120.200 0.028 0.000 2.081 214 E HA 0.285 4.635 4.350 0.000 0.000 0.281 214 E C -1.714 174.764 176.600 -0.204 0.000 0.986 214 E CA -0.346 55.990 56.400 -0.106 0.000 0.796 214 E CB 0.457 30.276 29.700 0.199 0.000 1.085 214 E HN 0.516 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.742 120.300 -0.033 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.022 176.030 175.900 0.255 0.000 1.101 215 Y CA -0.472 57.688 58.100 0.100 0.000 1.137 215 Y CB 1.541 40.082 38.460 0.134 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.483 121.635 119.070 0.137 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.624 174.758 175.328 0.090 0.000 0.992 216 H CA -1.055 55.040 56.048 0.080 0.000 1.363 216 H CB 0.765 30.555 29.762 0.047 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.976 118.700 0.151 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.634 175.510 0.104 0.000 1.047 217 N CA 0.754 53.861 53.050 0.094 0.000 0.707 217 N CB -0.700 37.832 38.487 0.075 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.106 107.773 108.800 0.131 0.000 2.162 218 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 218 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 218 G C -0.218 174.839 174.900 0.261 0.000 0.976 218 G CA 0.609 45.779 45.100 0.116 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.085 120.200 0.304 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.543 177.226 176.600 0.137 0.000 0.893 219 E CA -0.955 55.579 56.400 0.224 0.000 0.761 219 E CB 1.433 31.197 29.700 0.106 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.783 120.570 -0.040 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.761 176.117 -0.276 0.000 1.175 220 I CA 0.304 61.366 61.300 -0.397 0.000 1.429 220 I CB 0.558 38.268 38.000 -0.484 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.768 125.486 119.914 -0.327 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.466 176.094 -0.285 0.000 1.247 221 V CA 0.408 62.518 62.300 -0.317 0.000 1.145 221 V CB 0.369 31.867 31.823 -0.541 0.000 0.906 221 V HN 0.790 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.709 120.500 -0.281 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.145 173.987 176.300 -0.280 0.000 1.030 222 R CA -0.609 55.301 56.100 -0.315 0.000 0.882 222 R CB 2.082 32.147 30.300 -0.391 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.571 122.953 120.570 -0.314 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.950 176.117 -0.092 0.000 1.023 223 I CA -0.573 60.665 61.300 -0.104 0.000 1.100 223 I CB 1.319 39.261 38.000 -0.097 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.981 128.356 121.300 0.125 0.000 2.381 224 W HA 0.550 5.210 4.660 0.000 0.000 0.329 224 W C -0.188 176.457 176.519 0.209 0.000 1.157 224 W CA -0.411 57.048 57.345 0.190 0.000 1.240 224 W CB 1.013 30.586 29.460 0.188 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.024 123.787 120.570 0.322 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.507 175.404 176.117 -0.344 0.000 1.020 225 I CA -1.050 60.174 61.300 -0.125 0.000 1.088 225 I CB 1.627 39.335 38.000 -0.486 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.692 127.048 118.700 -0.574 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.608 173.712 175.510 -0.317 0.000 1.022 226 N CA -2.206 50.428 53.050 -0.693 0.000 0.935 226 N CB 1.256 39.090 38.487 -1.090 0.000 1.147 226 N HN 0.273 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.056 177.391 177.300 0.057 0.000 1.148 227 P CA 1.206 64.303 63.100 -0.006 0.000 0.822 227 P CB 0.342 32.149 31.700 0.177 0.000 0.784 228 N N -0.819 117.902 118.700 0.034 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.433 175.923 175.510 -0.034 0.000 1.161 228 N CA -0.101 52.955 53.050 0.011 0.000 0.863 228 N CB -0.580 37.925 38.487 0.030 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.616 119.950 -0.168 0.000 2.602 229 F HA -0.074 4.453 4.527 0.000 0.000 0.367 229 F C 1.754 177.469 175.800 -0.142 0.000 1.126 229 F CA -0.654 57.245 58.000 -0.168 0.000 1.321 229 F CB 0.579 39.499 39.000 -0.134 0.000 1.094 229 F HN -0.132 nan 8.300 nan 0.000 0.594 230 I N 3.398 123.329 120.570 -1.064 0.000 2.181 230 I HA -0.325 3.845 4.170 0.000 0.000 0.247 230 I C 0.806 176.551 176.117 -0.621 0.000 1.081 230 I CA 1.756 62.544 61.300 -0.854 0.000 1.340 230 I CB -0.608 36.850 38.000 -0.902 0.000 1.036 230 I HN 0.663 nan 8.210 nan 0.000 0.417 231 N N -0.293 117.955 118.700 -0.752 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.075 173.472 175.510 0.062 0.000 1.396 231 N CA -2.215 50.696 53.050 -0.232 0.000 0.823 231 N CB 0.771 39.164 38.487 -0.157 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.153 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.743 177.300 0.132 0.000 1.144 232 P CA 0.939 64.128 63.100 0.147 0.000 0.800 232 P CB 0.226 31.983 31.700 0.094 0.000 0.772 233 S N -0.319 115.430 115.700 0.082 0.000 2.419 233 S HA -0.167 4.303 4.470 0.000 0.000 0.235 233 S C 1.836 176.481 174.600 0.076 0.000 1.019 233 S CA 2.056 60.295 58.200 0.064 0.000 0.982 233 S CB -1.752 61.468 63.200 0.034 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.875 113.739 114.554 0.100 0.000 3.086 234 T HA 0.326 4.676 4.350 0.000 0.000 0.250 234 T C 1.623 176.371 174.700 0.079 0.000 1.074 234 T CA -0.021 62.125 62.100 0.077 0.000 0.988 234 T CB -0.473 68.424 68.868 0.047 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.034 122.331 121.223 0.124 0.000 2.263 235 L HA -0.112 4.228 4.340 0.000 0.000 0.216 235 L C 2.668 179.614 176.870 0.127 0.000 1.111 235 L CA 1.207 56.116 54.840 0.115 0.000 0.773 235 L CB -0.742 41.439 42.059 0.204 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.494 119.262 118.700 0.113 0.000 2.106 236 N HA -0.175 4.565 4.740 0.000 0.000 0.188 236 N C 1.228 176.786 175.510 0.080 0.000 1.029 236 N CA 1.321 54.429 53.050 0.097 0.000 0.848 236 N CB -0.062 38.469 38.487 0.073 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.342 120.400 0.063 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.084 176.266 176.300 0.083 0.000 0.995 237 D CA 0.169 54.207 54.000 0.062 0.000 0.928 237 D CB -0.253 40.572 40.800 0.043 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.585 122.551 119.914 0.088 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.051 177.225 176.094 0.133 0.000 1.007 238 V CA -0.111 62.257 62.300 0.114 0.000 1.102 238 V CB -0.569 31.319 31.823 0.108 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.154 119.948 115.700 0.157 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.062 174.600 0.176 0.000 1.336 239 S CA 0.043 58.337 58.200 0.156 0.000 0.993 239 S CB 1.539 64.847 63.200 0.179 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.226 108.636 108.800 0.103 0.000 2.347 240 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 240 G C -3.489 171.374 174.900 -0.063 0.000 1.481 240 G CA -1.105 43.983 45.100 -0.021 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.331 177.581 177.300 -0.085 0.000 1.215 241 P CA -0.156 62.885 63.100 -0.097 0.000 0.780 241 P CB 0.693 32.312 31.700 -0.135 0.000 0.898 242 S N 1.287 116.956 115.700 -0.052 0.000 2.601 242 S HA 0.231 4.701 4.470 0.000 0.000 0.271 242 S C 0.447 175.014 174.600 -0.054 0.000 1.305 242 S CA -0.700 57.475 58.200 -0.043 0.000 1.022 242 S CB 0.237 63.423 63.200 -0.023 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.319 118.350 118.700 -0.052 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.339 175.510 -0.079 0.000 1.108 243 N CA 0.783 53.800 53.050 -0.055 0.000 0.745 243 N CB -1.219 37.242 38.487 -0.043 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.145 121.655 120.570 -0.101 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.457 176.117 -0.145 0.000 1.023 244 I CA -0.757 60.458 61.300 -0.141 0.000 1.100 244 I CB 1.746 39.630 38.000 -0.193 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.515 120.127 115.700 -0.146 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.096 174.588 174.600 -0.180 0.000 1.224 245 S CA -0.164 57.947 58.200 -0.148 0.000 1.080 245 S CB 0.145 63.248 63.200 -0.162 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.159 120.400 -0.109 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.591 176.003 176.600 -0.009 0.000 1.137 246 K CA -0.490 55.760 56.287 -0.062 0.000 1.082 246 K CB 0.054 32.563 32.500 0.014 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.122 122.938 119.914 -0.163 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.099 176.325 176.094 0.219 0.000 1.073 247 V CA -0.235 62.008 62.300 -0.095 0.000 1.098 247 V CB 0.420 31.915 31.823 -0.546 0.000 1.000 247 V HN 0.394 nan 8.190 nan 0.000 0.484 248 F N 2.397 122.436 119.950 0.149 0.000 2.388 248 F HA 0.371 4.898 4.527 0.000 0.000 0.358 248 F C -0.008 176.099 175.800 0.512 0.000 1.122 248 F CA -1.094 57.089 58.000 0.306 0.000 1.056 248 F CB 0.936 40.071 39.000 0.224 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.545 128.112 121.300 0.445 0.000 2.158 249 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 249 W C -0.643 176.123 176.519 0.412 0.000 1.294 249 W CA 0.343 57.999 57.345 0.517 0.000 1.231 249 W CB 0.256 30.063 29.460 0.579 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.652 120.326 119.070 -0.660 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.853 173.598 175.328 -1.463 0.000 1.155 250 H CA -1.331 54.208 56.048 -0.848 0.000 1.186 250 H CB 0.790 30.401 29.762 -0.252 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.756 121.317 120.200 -1.066 0.000 2.565 251 E HA -0.175 4.175 4.350 0.000 0.000 0.268 251 E C -0.024 176.464 176.600 -0.188 0.000 1.000 251 E CA 0.680 56.745 56.400 -0.558 0.000 0.964 251 E CB 0.147 29.762 29.700 -0.141 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.719 120.411 118.700 -0.013 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.524 175.012 175.510 0.042 0.000 1.133 252 N CA 0.975 54.056 53.050 0.052 0.000 0.732 252 N CB -1.252 37.267 38.487 0.053 0.000 1.107 252 N HN 0.572 nan 8.380 nan 0.000 0.559 253 H N 1.518 120.447 119.070 -0.236 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.951 175.328 -0.009 0.000 1.007 253 H CA 1.559 57.414 56.048 -0.321 0.000 1.385 253 H CB 0.908 30.349 29.762 -0.535 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.133 118.982 115.700 0.249 0.000 2.383 254 S HA -0.161 4.309 4.470 0.000 0.000 0.229 254 S C 0.971 175.792 174.600 0.369 0.000 1.030 254 S CA 1.616 59.976 58.200 0.268 0.000 1.002 254 S CB 0.005 63.305 63.200 0.167 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.345 120.913 120.200 0.614 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.019 177.857 176.600 0.396 0.000 1.016 255 E CA 0.139 56.809 56.400 0.451 0.000 0.933 255 E CB 0.462 30.428 29.700 0.444 0.000 1.050 255 E HN 0.610 nan 8.360 nan 0.000 0.462 256 G N 1.096 109.981 108.800 0.141 0.000 3.448 256 G HA2 -0.040 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.040 3.921 3.960 0.000 0.000 0.261 256 G C 0.617 175.432 174.900 -0.141 0.000 1.173 256 G CA -0.215 44.676 45.100 -0.348 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.332 118.700 0.062 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.854 175.510 0.226 0.000 1.332 257 N CA -0.280 52.837 53.050 0.112 0.000 0.877 257 N CB 0.288 38.858 38.487 0.138 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.924 118.700 0.266 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.113 175.822 175.510 0.332 0.000 1.144 258 N CA 0.297 53.534 53.050 0.312 0.000 0.952 258 N CB 0.904 39.606 38.487 0.357 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.384 118.391 119.600 0.293 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.701 174.689 176.300 0.149 0.000 1.232 259 M CA -1.021 54.394 55.300 0.191 0.000 0.849 259 M CB 1.594 34.224 32.600 0.049 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.311 122.754 120.400 0.071 0.000 2.506 260 D HA 0.053 4.693 4.640 0.000 0.000 0.234 260 D C 1.200 177.550 176.300 0.084 0.000 1.143 260 D CA 0.932 54.977 54.000 0.074 0.000 0.871 260 D CB 1.352 42.198 40.800 0.076 0.000 1.190 260 D HN 0.846 nan 8.370 nan 0.000 0.459 261 S N 2.651 118.445 115.700 0.157 0.000 2.381 261 S HA -0.350 4.120 4.470 0.000 0.000 0.230 261 S C 1.647 176.342 174.600 0.159 0.000 1.052 261 S CA 1.668 60.006 58.200 0.230 0.000 1.068 261 S CB -0.270 63.018 63.200 0.147 0.000 0.918 261 S HN 0.592 nan 8.310 nan 0.000 0.448 262 K N 1.387 121.840 120.400 0.088 0.000 2.160 262 K HA -0.085 4.235 4.320 0.000 0.000 0.206 262 K C 2.174 178.780 176.600 0.009 0.000 1.047 262 K CA 1.392 57.730 56.287 0.086 0.000 0.930 262 K CB -0.999 31.575 32.500 0.123 0.000 0.720 262 K HN 0.555 nan 8.250 nan 0.000 0.450 263 G N -0.342 108.316 108.800 -0.235 0.000 2.509 263 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 263 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 263 G C 0.874 175.429 174.900 -0.575 0.000 1.124 263 G CA 0.256 44.947 45.100 -0.682 0.000 0.776 263 G HN 0.247 nan 8.290 nan 0.000 0.547 264 F N 0.190 120.101 119.950 -0.065 0.000 2.776 264 F HA 0.404 4.931 4.527 -0.000 0.000 0.300 264 F C 1.313 177.104 175.800 -0.015 0.000 1.116 264 F CA -0.875 57.102 58.000 -0.038 0.000 1.375 264 F CB 0.215 39.203 39.000 -0.019 0.000 1.109 264 F HN -0.025 nan 8.300 nan 0.000 0.585 265 I N 1.871 122.519 120.570 0.129 0.000 2.191 265 I HA 0.013 4.183 4.170 0.000 0.000 0.289 265 I C 1.042 177.197 176.117 0.063 0.000 1.141 265 I CA -0.031 61.325 61.300 0.094 0.000 1.430 265 I CB -0.113 37.934 38.000 0.079 0.000 1.497 265 I HN 0.116 nan 8.210 nan 0.000 0.636 266 L N 1.546 122.806 121.223 0.063 0.000 2.189 266 L HA -0.247 4.093 4.340 0.000 0.000 0.214 266 L C 2.071 178.965 176.870 0.039 0.000 1.097 266 L CA 1.155 56.019 54.840 0.040 0.000 0.764 266 L CB -0.697 41.389 42.059 0.045 0.000 0.900 266 L HN 0.500 nan 8.230 nan 0.000 0.436 267 D N 0.414 120.839 120.400 0.042 0.000 2.157 267 D HA -0.178 4.462 4.640 0.000 0.000 0.191 267 D C 0.548 176.870 176.300 0.037 0.000 1.004 267 D CA 1.244 55.266 54.000 0.036 0.000 0.854 267 D CB 0.027 40.849 40.800 0.036 0.000 0.936 267 D HN 0.014 nan 8.370 nan 0.000 0.446 268 L N 1.486 122.736 121.223 0.045 0.000 2.275 268 L HA 0.248 4.588 4.340 0.000 0.000 0.288 268 L C -0.241 176.670 176.870 0.069 0.000 1.046 268 L CA -0.738 54.132 54.840 0.050 0.000 0.805 268 L CB 1.287 43.376 42.059 0.049 0.000 1.193 268 L HN 0.063 nan 8.230 nan 0.000 0.426 269 D N 1.351 121.790 120.400 0.066 0.000 2.378 269 D HA 0.054 4.694 4.640 0.000 0.000 0.238 269 D C -0.793 175.594 176.300 0.145 0.000 1.180 269 D CA 0.191 54.245 54.000 0.090 0.000 0.895 269 D CB 0.337 41.177 40.800 0.066 0.000 1.192 269 D HN 0.369 nan 8.370 nan 0.000 0.438 270 Y N 0.621 120.919 120.300 -0.003 0.000 2.341 270 Y HA 0.269 4.819 4.550 0.000 0.000 0.338 270 Y C -0.284 175.631 175.900 0.025 0.000 0.965 270 Y CA -1.282 56.815 58.100 -0.005 0.000 1.108 270 Y CB 1.510 39.957 38.460 -0.022 0.000 1.180 270 Y HN 0.430 nan 8.280 nan 0.000 0.458 271 N N 5.124 123.740 118.700 -0.139 0.000 3.245 271 N HA -0.016 4.724 4.740 0.000 0.000 0.296 271 N C 0.981 176.449 175.510 -0.070 0.000 1.254 271 N CA 0.038 53.064 53.050 -0.040 0.000 1.190 271 N CB 0.251 38.752 38.487 0.022 0.000 1.460 271 N HN 0.876 nan 8.380 nan 0.000 0.538 272 Q N -0.665 119.180 119.800 0.075 0.000 2.376 272 Q HA -0.173 4.167 4.340 0.000 0.000 0.211 272 Q C -0.463 175.636 176.000 0.165 0.000 0.986 272 Q CA 1.295 57.227 55.803 0.215 0.000 0.886 272 Q CB 0.049 28.992 28.738 0.342 0.000 0.927 272 Q HN 0.263 nan 8.270 nan 0.000 0.457 273 D N -0.188 120.288 120.400 0.128 0.000 2.339 273 D HA 0.060 4.700 4.640 0.000 0.000 0.217 273 D C 0.957 177.321 176.300 0.107 0.000 1.050 273 D CA -0.170 53.899 54.000 0.115 0.000 0.856 273 D CB -0.266 40.604 40.800 0.117 0.000 0.922 273 D HN 0.240 nan 8.370 nan 0.000 0.518 274 F N 1.905 121.845 119.950 -0.016 0.000 2.065 274 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 274 F C 1.535 177.401 175.800 0.110 0.000 1.112 274 F CA 1.502 59.507 58.000 0.008 0.000 1.212 274 F CB 0.264 39.217 39.000 -0.078 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.255 120.327 120.400 0.303 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.680 178.166 176.300 0.309 0.000 1.020 275 D CA 0.504 54.654 54.000 0.250 0.000 0.892 275 D CB 0.166 41.137 40.800 0.285 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.205 119.513 119.600 0.197 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.080 176.320 176.300 -0.099 0.000 1.078 276 M CA -0.353 54.974 55.300 0.046 0.000 1.005 276 M CB -0.155 32.457 32.600 0.020 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.516 121.349 119.950 -0.195 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.130 175.800 -0.137 0.000 1.090 277 F CA -0.730 57.106 58.000 -0.274 0.000 1.188 277 F CB 0.585 39.364 39.000 -0.368 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.695 130.333 122.820 -0.303 0.000 1.906 278 A HA -0.242 4.078 4.320 0.000 0.000 0.222 278 A C -0.625 176.844 177.584 -0.191 0.000 1.282 278 A CA 2.369 54.271 52.037 -0.224 0.000 0.675 278 A CB -2.339 16.526 19.000 -0.224 0.000 0.838 278 A HN 0.675 nan 8.150 nan 0.000 0.469 279 P HA -0.045 nan 4.420 nan 0.000 0.225 279 P C 0.307 177.348 177.300 -0.432 0.000 1.148 279 P CA 1.000 63.798 63.100 -0.504 0.000 0.779 279 P CB -0.180 31.171 31.700 -0.582 0.000 0.780 280 N N -0.510 117.936 118.700 -0.424 0.000 2.314 280 N HA 0.206 4.946 4.740 0.000 0.000 0.200 280 N C 0.904 175.938 175.510 -0.793 0.000 1.135 280 N CA 0.405 53.195 53.050 -0.432 0.000 0.835 280 N CB 0.385 38.583 38.487 -0.482 0.000 0.989 280 N HN 0.154 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.939 108.800 -1.038 0.000 2.488 281 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 281 G C -1.762 172.312 174.900 -1.377 0.000 1.339 281 G CA -0.675 43.324 45.100 -1.834 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.492 120.200 -1.574 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.576 174.648 176.600 -0.626 0.000 1.120 282 E CA -1.037 54.886 56.400 -0.796 0.000 0.869 282 E CB 0.975 30.508 29.700 -0.278 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.901 123.354 120.570 -0.195 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.318 174.745 176.117 -0.090 0.000 1.121 283 I CA -1.792 59.462 61.300 -0.076 0.000 1.267 283 I CB 0.631 38.662 38.000 0.051 0.000 1.447 283 I HN 0.487 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.330 176.937 177.300 -0.056 0.000 1.153 284 P CA 1.579 64.618 63.100 -0.102 0.000 0.858 284 P CB 0.009 31.639 31.700 -0.118 0.000 0.789 285 N N -2.985 115.695 118.700 -0.033 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.617 174.894 175.510 0.002 0.000 1.544 285 N CA -0.739 52.303 53.050 -0.014 0.000 0.872 285 N CB -0.522 37.956 38.487 -0.015 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.620 118.700 0.009 0.000 2.291 286 N HA 0.249 4.989 4.740 0.000 0.000 0.244 286 N C -1.060 174.462 175.510 0.020 0.000 1.216 286 N CA -0.328 52.733 53.050 0.017 0.000 0.879 286 N CB -0.320 38.180 38.487 0.022 0.000 1.167 286 N HN 0.418 nan 8.380 nan 0.000 0.515 287 N N 0.673 119.383 118.700 0.017 0.000 2.415 287 N HA 0.148 4.888 4.740 0.000 0.000 0.248 287 N C 0.623 176.150 175.510 0.030 0.000 1.271 287 N CA -0.024 53.040 53.050 0.022 0.000 0.913 287 N CB 1.204 39.702 38.487 0.019 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.744 121.989 121.223 0.037 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.500 177.401 176.870 0.051 0.000 1.224 288 L CA -0.578 54.289 54.840 0.046 0.000 0.821 288 L CB 0.125 42.215 42.059 0.053 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.261 121.223 0.064 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.889 54.840 0.081 0.000 0.813 289 L CB 0.000 42.121 42.059 0.103 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502