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 2qin_1_D DATA FIRST_RESID 24 DATA SEQUENCE VPLPQLRAYT VDASWLQPMA PLXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHACHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKETAG 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.097 176.094 0.005 0.000 1.182 24 V CA 0.000 62.303 62.300 0.005 0.000 1.235 24 V CB 0.000 31.826 31.823 0.005 0.000 1.184 25 P HA 0.518 nan 4.420 nan 0.000 0.273 25 P C -0.315 176.989 177.300 0.006 0.000 1.250 25 P CA -0.524 62.579 63.100 0.005 0.000 0.793 25 P CB 0.787 32.490 31.700 0.005 0.000 1.011 26 L N 1.486 122.713 121.223 0.007 0.000 2.483 26 L HA 0.137 4.476 4.340 -0.002 0.000 0.276 26 L C -1.428 175.447 176.870 0.009 0.000 1.213 26 L CA -1.566 53.279 54.840 0.008 0.000 0.843 26 L CB -0.657 41.407 42.059 0.008 0.000 1.107 26 L HN 0.415 nan 8.230 nan 0.000 0.487 27 P HA 0.033 nan 4.420 nan 0.000 0.269 27 P C -0.944 176.364 177.300 0.013 0.000 1.209 27 P CA -0.377 62.730 63.100 0.012 0.000 0.776 27 P CB 0.504 32.213 31.700 0.015 0.000 0.876 28 Q N 1.068 120.876 119.800 0.013 0.000 2.394 28 Q HA 0.217 4.556 4.340 -0.002 0.000 0.248 28 Q C 0.345 176.355 176.000 0.017 0.000 0.992 28 Q CA -0.351 55.460 55.803 0.013 0.000 0.888 28 Q CB 0.479 29.224 28.738 0.012 0.000 1.257 28 Q HN 0.447 nan 8.270 nan 0.000 0.462 29 L N 1.307 122.541 121.223 0.018 0.000 2.456 29 L HA 0.202 4.541 4.340 -0.002 0.000 0.272 29 L C 0.893 177.779 176.870 0.026 0.000 1.189 29 L CA 0.147 55.001 54.840 0.023 0.000 0.846 29 L CB 0.006 42.079 42.059 0.023 0.000 1.111 29 L HN 0.620 nan 8.230 nan 0.000 0.475 30 R N 2.655 123.175 120.500 0.033 0.000 2.445 30 R HA 0.779 5.118 4.340 -0.002 0.000 0.308 30 R C -0.187 176.145 176.300 0.052 0.000 0.961 30 R CA -0.153 55.969 56.100 0.037 0.000 0.862 30 R CB 1.079 31.401 30.300 0.037 0.000 1.144 30 R HN 0.819 nan 8.270 nan 0.000 0.447 31 A N 1.108 123.958 122.820 0.051 0.000 2.366 31 A HA 0.462 4.781 4.320 -0.002 0.000 0.249 31 A C -0.259 177.398 177.584 0.121 0.000 1.084 31 A CA -0.359 51.723 52.037 0.075 0.000 0.794 31 A CB 0.182 19.210 19.000 0.047 0.000 1.034 31 A HN 1.048 nan 8.150 nan 0.000 0.491 32 Y N 2.755 123.051 120.300 -0.007 0.000 2.530 32 Y HA 0.295 4.844 4.550 -0.001 0.000 0.340 32 Y C 0.906 176.779 175.900 -0.044 0.000 1.247 32 Y CA -0.246 57.838 58.100 -0.026 0.000 1.727 32 Y CB -0.850 37.609 38.460 -0.001 0.000 1.613 32 Y HN 0.644 nan 8.280 nan 0.000 0.464 33 T N 2.820 117.282 114.554 -0.154 0.000 2.889 33 T HA 0.644 4.993 4.350 -0.002 0.000 0.291 33 T C -0.038 174.375 174.700 -0.478 0.000 0.995 33 T CA -0.334 61.608 62.100 -0.263 0.000 1.092 33 T CB 1.400 70.179 68.868 -0.150 0.000 0.954 33 T HN 0.502 nan 8.240 nan 0.000 0.506 34 V N -1.204 118.392 119.914 -0.530 0.000 3.160 34 V HA 0.604 4.723 4.120 -0.002 0.000 0.310 34 V C -0.877 174.823 176.094 -0.657 0.000 1.181 34 V CA -1.445 60.367 62.300 -0.814 0.000 1.047 34 V CB 1.638 32.879 31.823 -0.969 0.000 1.068 34 V HN 0.783 nan 8.190 nan 0.000 0.441 35 D N 1.302 121.150 120.400 -0.919 0.000 2.488 35 D HA 0.338 4.977 4.640 -0.002 0.000 0.238 35 D C 1.289 177.424 176.300 -0.276 0.000 1.138 35 D CA 0.879 54.562 54.000 -0.529 0.000 0.873 35 D CB 1.578 42.086 40.800 -0.487 0.000 1.183 35 D HN 0.969 nan 8.370 nan 0.000 0.458 36 A N 2.437 125.183 122.820 -0.123 0.000 1.948 36 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 36 A C 2.110 179.725 177.584 0.052 0.000 1.177 36 A CA 2.260 54.275 52.037 -0.036 0.000 0.636 36 A CB -0.648 18.337 19.000 -0.025 0.000 0.815 36 A HN 0.599 nan 8.150 nan 0.000 0.449 37 S N -1.756 114.011 115.700 0.112 0.000 2.419 37 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 37 S C 1.551 176.337 174.600 0.311 0.000 1.016 37 S CA 1.205 59.524 58.200 0.198 0.000 0.974 37 S CB -0.725 62.608 63.200 0.222 0.000 0.786 37 S HN 0.672 nan 8.310 nan 0.000 0.492 38 W N 1.588 122.899 121.300 0.019 0.000 2.465 38 W HA 0.313 4.971 4.660 -0.002 0.000 0.268 38 W C 1.551 178.062 176.519 -0.013 0.000 1.242 38 W CA -0.105 57.252 57.345 0.019 0.000 1.248 38 W CB -0.650 28.808 29.460 -0.002 0.000 1.118 38 W HN 0.330 nan 8.180 nan 0.000 0.587 39 L N -0.139 121.196 121.223 0.188 0.000 2.808 39 L HA 0.198 4.537 4.340 -0.002 0.000 0.246 39 L C 0.678 177.552 176.870 0.006 0.000 1.153 39 L CA -0.125 54.756 54.840 0.068 0.000 0.956 39 L CB -0.219 41.859 42.059 0.031 0.000 1.270 39 L HN -0.335 nan 8.230 nan 0.000 0.528 40 Q N 2.508 122.326 119.800 0.029 0.000 2.361 40 Q HA 0.275 4.614 4.340 -0.002 0.000 0.250 40 Q C -2.429 173.531 176.000 -0.067 0.000 1.023 40 Q CA -1.974 53.825 55.803 -0.006 0.000 0.915 40 Q CB 0.881 29.643 28.738 0.040 0.000 1.238 40 Q HN -0.050 nan 8.270 nan 0.000 0.451 41 P HA 0.128 nan 4.420 nan 0.000 0.271 41 P C -0.886 176.343 177.300 -0.118 0.000 1.218 41 P CA 0.079 62.933 63.100 -0.410 0.000 0.780 41 P CB 0.609 31.940 31.700 -0.615 0.000 0.901 42 M N 0.164 119.775 119.600 0.018 0.000 2.619 42 M HA 0.830 5.310 4.480 -0.002 0.000 0.297 42 M C -0.791 175.619 176.300 0.184 0.000 1.229 42 M CA -1.338 54.027 55.300 0.109 0.000 0.860 42 M CB 2.281 34.940 32.600 0.098 0.000 1.741 42 M HN 0.178 nan 8.290 nan 0.000 0.462 43 A N 1.125 124.018 122.820 0.120 0.000 2.346 43 A HA 0.704 5.023 4.320 -0.002 0.000 0.252 43 A C -2.509 175.121 177.584 0.078 0.000 1.089 43 A CA -1.286 50.802 52.037 0.086 0.000 0.797 43 A CB -0.813 18.227 19.000 0.067 0.000 1.047 43 A HN 0.636 nan 8.150 nan 0.000 0.494 44 P HA 0.243 nan 4.420 nan 0.000 0.263 44 P C -0.576 176.923 177.300 0.332 0.000 1.195 44 P CA 0.141 63.316 63.100 0.123 0.000 0.762 44 P CB 0.394 32.040 31.700 -0.090 0.000 0.799 48 I N 0.889 121.244 120.570 -0.358 0.000 2.628 48 I HA 0.441 4.610 4.170 -0.002 0.000 0.255 48 I C 0.953 177.005 176.117 -0.108 0.000 1.119 48 I CA 1.227 62.462 61.300 -0.109 0.000 1.448 48 I CB -0.360 37.584 38.000 -0.095 0.000 1.133 48 I HN 0.613 nan 8.210 nan 0.000 0.438 49 A N 0.068 122.770 122.820 -0.197 0.000 2.533 49 A HA 0.429 4.748 4.320 -0.002 0.000 0.293 49 A C 0.286 177.751 177.584 -0.197 0.000 1.228 49 A CA -0.333 51.628 52.037 -0.127 0.000 0.689 49 A CB 0.359 19.348 19.000 -0.018 0.000 1.303 49 A HN 0.043 nan 8.150 nan 0.000 0.444 50 D N -0.320 120.035 120.400 -0.076 0.000 2.158 50 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 50 D C 0.581 176.739 176.300 -0.237 0.000 0.995 50 D CA 2.301 56.235 54.000 -0.110 0.000 0.846 50 D CB -0.057 40.769 40.800 0.044 0.000 0.941 50 D HN 0.635 nan 8.370 nan 0.000 0.456 51 H N -2.178 116.923 119.070 0.052 0.000 2.916 51 H HA 0.312 4.867 4.556 -0.002 0.000 0.262 51 H C -0.570 174.885 175.328 0.210 0.000 1.178 51 H CA -0.057 56.092 56.048 0.169 0.000 1.090 51 H CB 0.908 30.757 29.762 0.146 0.000 1.657 51 H HN -0.184 nan 8.280 nan 0.000 0.601 52 T N 0.494 115.121 114.554 0.122 0.000 2.840 52 T HA 0.295 4.644 4.350 -0.002 0.000 0.287 52 T C -1.204 173.427 174.700 -0.114 0.000 0.991 52 T CA -0.590 61.606 62.100 0.160 0.000 0.964 52 T CB 1.056 70.096 68.868 0.287 0.000 0.954 52 T HN 0.175 nan 8.240 nan 0.000 0.438 53 W N 1.885 123.175 121.300 -0.017 0.000 2.883 53 W HA 0.557 5.216 4.660 -0.002 0.000 0.335 53 W C -0.237 176.183 176.519 -0.165 0.000 1.083 53 W CA -0.953 56.342 57.345 -0.082 0.000 1.233 53 W CB 1.441 30.851 29.460 -0.083 0.000 1.412 53 W HN 0.408 nan 8.180 nan 0.000 0.490 54 Q N 4.000 123.783 119.800 -0.028 0.000 2.314 54 Q HA 0.387 4.726 4.340 -0.002 0.000 0.257 54 Q C -0.090 175.834 176.000 -0.128 0.000 0.975 54 Q CA 0.234 55.889 55.803 -0.246 0.000 0.933 54 Q CB 0.552 28.890 28.738 -0.667 0.000 1.195 54 Q HN 0.621 nan 8.270 nan 0.000 0.426 55 I N 0.969 121.466 120.570 -0.122 0.000 4.102 55 I HA 0.575 4.744 4.170 -0.002 0.000 0.325 55 I C 0.641 176.736 176.117 -0.037 0.000 1.471 55 I CA -0.504 60.744 61.300 -0.088 0.000 1.133 55 I CB 0.682 38.601 38.000 -0.135 0.000 1.184 55 I HN 0.535 nan 8.210 nan 0.000 0.451 56 G N 1.829 110.612 108.800 -0.028 0.000 3.086 56 G HA2 0.450 4.409 3.960 -0.002 0.000 0.159 56 G HA3 0.450 4.409 3.960 -0.002 0.000 0.159 56 G C 0.198 175.188 174.900 0.149 0.000 1.654 56 G CA 0.733 45.877 45.100 0.074 0.000 1.078 56 G HN 0.400 nan 8.290 nan 0.000 0.558 67 D N 0.459 120.972 120.400 0.188 0.000 2.513 67 D HA 0.312 4.951 4.640 -0.002 0.000 0.222 67 D C -0.698 175.540 176.300 -0.103 0.000 1.210 67 D CA 0.318 54.368 54.000 0.083 0.000 0.825 67 D CB 0.934 41.839 40.800 0.176 0.000 1.037 67 D HN 0.019 nan 8.370 nan 0.000 0.506 68 L N 0.568 121.790 121.223 -0.002 0.000 2.438 68 L HA 0.341 4.680 4.340 -0.002 0.000 0.270 68 L C -0.132 176.778 176.870 0.067 0.000 0.972 68 L CA -0.550 54.232 54.840 -0.096 0.000 0.831 68 L CB 2.436 44.388 42.059 -0.179 0.000 1.273 68 L HN -0.287 nan 8.230 nan 0.000 0.405 69 T N 2.364 116.980 114.554 0.102 0.000 2.884 69 T HA 0.544 4.893 4.350 -0.002 0.000 0.298 69 T C 0.031 174.730 174.700 -0.003 0.000 0.998 69 T CA -0.274 61.882 62.100 0.094 0.000 1.124 69 T CB 1.127 70.094 68.868 0.165 0.000 0.931 69 T HN 0.641 nan 8.240 nan 0.000 0.531 70 A N 4.000 126.756 122.820 -0.106 0.000 2.476 70 A HA 0.609 4.928 4.320 -0.002 0.000 0.280 70 A C -0.721 176.752 177.584 -0.184 0.000 1.081 70 A CA -0.713 51.254 52.037 -0.117 0.000 0.753 70 A CB 0.663 19.622 19.000 -0.070 0.000 1.248 70 A HN 0.794 nan 8.150 nan 0.000 0.424 71 L N 2.591 123.668 121.223 -0.244 0.000 2.275 71 L HA 0.525 4.864 4.340 -0.002 0.000 0.288 71 L C -0.545 176.228 176.870 -0.162 0.000 1.046 71 L CA -0.838 53.871 54.840 -0.218 0.000 0.805 71 L CB 1.559 43.448 42.059 -0.284 0.000 1.193 71 L HN 0.666 nan 8.230 nan 0.000 0.426 72 L N 4.912 126.097 121.223 -0.063 0.000 2.272 72 L HA 0.516 4.855 4.340 -0.002 0.000 0.289 72 L C -0.611 176.291 176.870 0.054 0.000 1.032 72 L CA -0.144 54.669 54.840 -0.045 0.000 0.810 72 L CB 1.601 43.633 42.059 -0.045 0.000 1.205 72 L HN 0.256 nan 8.230 nan 0.000 0.422 73 V N 5.460 125.360 119.914 -0.024 0.000 2.409 73 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 73 V C -0.230 175.914 176.094 0.082 0.000 1.020 73 V CA -0.611 61.723 62.300 0.056 0.000 0.848 73 V CB 1.406 33.180 31.823 -0.082 0.000 0.990 73 V HN 0.752 nan 8.190 nan 0.000 0.430 74 Q N 2.555 122.472 119.800 0.195 0.000 2.274 74 Q HA 0.741 5.080 4.340 -0.002 0.000 0.260 74 Q C -0.094 176.024 176.000 0.196 0.000 0.974 74 Q CA -0.534 55.374 55.803 0.174 0.000 0.876 74 Q CB 2.504 31.360 28.738 0.196 0.000 1.297 74 Q HN 0.916 nan 8.270 nan 0.000 0.446 75 T N -1.194 113.422 114.554 0.103 0.000 2.864 75 T HA 0.627 4.976 4.350 -0.002 0.000 0.299 75 T C -2.701 172.028 174.700 0.048 0.000 1.166 75 T CA -2.113 60.016 62.100 0.048 0.000 1.007 75 T CB 1.587 70.457 68.868 0.003 0.000 1.219 75 T HN 0.177 nan 8.240 nan 0.000 0.506 79 G N 0.453 109.247 108.800 -0.010 0.000 2.371 79 G HA2 0.496 4.455 3.960 -0.002 0.000 0.663 79 G HA3 0.496 4.455 3.960 -0.002 0.000 0.663 79 G C -1.292 173.591 174.900 -0.028 0.000 1.311 79 G CA -0.216 44.868 45.100 -0.026 0.000 0.985 79 G HN 0.514 nan 8.290 nan 0.000 0.566 80 A N -1.173 121.613 122.820 -0.056 0.000 2.354 80 A HA 0.943 5.262 4.320 -0.002 0.000 0.321 80 A C -0.290 177.213 177.584 -0.135 0.000 1.125 80 A CA -0.377 51.617 52.037 -0.072 0.000 0.799 80 A CB 2.021 20.974 19.000 -0.078 0.000 1.293 80 A HN 1.884 nan 8.150 nan 0.000 0.452 81 V N 1.412 121.215 119.914 -0.184 0.000 2.555 81 V HA 0.509 4.628 4.120 -0.002 0.000 0.302 81 V C -0.797 175.109 176.094 -0.314 0.000 1.038 81 V CA -0.504 61.595 62.300 -0.335 0.000 0.887 81 V CB 1.413 32.878 31.823 -0.597 0.000 0.991 81 V HN 0.798 nan 8.190 nan 0.000 0.434 82 L N 5.802 126.837 121.223 -0.314 0.000 2.313 82 L HA 0.673 5.012 4.340 -0.002 0.000 0.283 82 L C -1.005 175.676 176.870 -0.315 0.000 1.013 82 L CA -0.066 54.614 54.840 -0.266 0.000 0.816 82 L CB 1.371 43.316 42.059 -0.189 0.000 1.236 82 L HN 0.542 nan 8.230 nan 0.000 0.419 83 L N 5.503 126.545 121.223 -0.301 0.000 2.295 83 L HA 0.582 4.921 4.340 -0.002 0.000 0.281 83 L C -0.766 176.052 176.870 -0.087 0.000 1.018 83 L CA -0.364 54.334 54.840 -0.237 0.000 0.841 83 L CB 0.834 42.727 42.059 -0.276 0.000 1.218 83 L HN 0.624 nan 8.230 nan 0.000 0.424 84 D N 2.267 122.664 120.400 -0.006 0.000 10.847 84 D HA -0.128 4.511 4.640 -0.002 0.000 0.350 84 D C 0.653 176.939 176.300 -0.022 0.000 3.129 84 D CA 1.321 55.344 54.000 0.039 0.000 2.659 84 D CB 0.017 40.916 40.800 0.165 0.000 1.194 84 D HN 0.760 nan 8.370 nan 0.000 0.939 85 G N -0.152 108.639 108.800 -0.016 0.000 3.146 85 G HA2 0.578 4.537 3.960 -0.002 0.000 0.238 85 G HA3 0.578 4.537 3.960 -0.002 0.000 0.238 85 G C 0.874 175.762 174.900 -0.021 0.000 1.022 85 G CA 1.148 46.229 45.100 -0.031 0.000 0.880 85 G HN 1.267 nan 8.290 nan 0.000 0.533 86 G N 0.769 109.551 108.800 -0.029 0.000 2.498 86 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.245 86 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.245 86 G C 0.365 175.214 174.900 -0.085 0.000 1.204 86 G CA 0.129 45.187 45.100 -0.072 0.000 0.933 86 G HN 0.252 nan 8.290 nan 0.000 0.574 90 Q N 0.428 120.256 119.800 0.047 0.000 2.482 90 Q HA 0.144 4.483 4.340 -0.002 0.000 0.209 90 Q C 1.193 177.218 176.000 0.042 0.000 0.961 90 Q CA 0.753 56.580 55.803 0.039 0.000 0.945 90 Q CB -0.164 28.592 28.738 0.031 0.000 1.012 90 Q HN 0.463 nan 8.270 nan 0.000 0.515 91 M N 0.168 119.796 119.600 0.047 0.000 2.561 91 M HA 0.167 4.646 4.480 -0.002 0.000 0.238 91 M C 1.877 178.222 176.300 0.076 0.000 1.131 91 M CA 0.465 55.809 55.300 0.074 0.000 1.046 91 M CB 0.100 32.744 32.600 0.073 0.000 1.532 91 M HN 0.309 nan 8.290 nan 0.000 0.497 92 A N 0.232 123.077 122.820 0.043 0.000 1.865 92 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 92 A C 2.282 179.873 177.584 0.013 0.000 1.191 92 A CA 2.343 54.391 52.037 0.019 0.000 0.623 92 A CB -0.807 18.201 19.000 0.015 0.000 0.826 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 S N -1.521 114.196 115.700 0.029 0.000 2.382 93 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 93 S C 1.910 176.527 174.600 0.028 0.000 1.027 93 S CA 1.561 59.774 58.200 0.021 0.000 0.991 93 S CB -0.499 62.717 63.200 0.027 0.000 0.823 93 S HN 0.858 nan 8.310 nan 0.000 0.469 94 H N 1.618 120.675 119.070 -0.023 0.000 2.353 94 H HA 0.054 4.609 4.556 -0.002 0.000 0.300 94 H C 1.827 177.130 175.328 -0.041 0.000 1.090 94 H CA 1.562 57.594 56.048 -0.027 0.000 1.327 94 H CB -0.468 29.284 29.762 -0.018 0.000 1.383 94 H HN 0.270 nan 8.280 nan 0.000 0.508 95 L N -0.287 120.826 121.223 -0.184 0.000 2.042 95 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 95 L C 2.603 179.343 176.870 -0.215 0.000 1.076 95 L CA 1.221 55.920 54.840 -0.236 0.000 0.749 95 L CB -0.464 41.531 42.059 -0.107 0.000 0.893 95 L HN 0.313 nan 8.230 nan 0.000 0.432 96 L N -0.633 120.505 121.223 -0.141 0.000 2.046 96 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 96 L C 2.254 179.043 176.870 -0.135 0.000 1.077 96 L CA 1.018 55.788 54.840 -0.118 0.000 0.747 96 L CB -0.603 41.411 42.059 -0.075 0.000 0.896 96 L HN 0.267 nan 8.230 nan 0.000 0.432 97 D N -0.129 120.186 120.400 -0.142 0.000 2.117 97 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 97 D C 1.975 178.165 176.300 -0.183 0.000 0.987 97 D CA 1.055 54.975 54.000 -0.132 0.000 0.829 97 D CB -0.284 40.464 40.800 -0.087 0.000 0.961 97 D HN 0.207 nan 8.370 nan 0.000 0.460 98 N N 0.002 118.533 118.700 -0.282 0.000 2.188 98 N HA -0.046 4.693 4.740 -0.002 0.000 0.184 98 N C 1.890 177.244 175.510 -0.260 0.000 1.018 98 N CA 0.556 53.433 53.050 -0.289 0.000 0.858 98 N CB -0.203 38.055 38.487 -0.382 0.000 0.989 98 N HN 0.251 nan 8.380 nan 0.000 0.426 99 M N 0.632 120.094 119.600 -0.230 0.000 2.086 99 M HA -0.167 4.312 4.480 -0.002 0.000 0.261 99 M C 2.128 178.317 176.300 -0.186 0.000 1.067 99 M CA 1.427 56.604 55.300 -0.204 0.000 1.116 99 M CB -0.203 32.299 32.600 -0.163 0.000 1.348 99 M HN 0.045 nan 8.290 nan 0.000 0.407 100 K N 0.648 120.954 120.400 -0.155 0.000 2.032 100 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 100 K C 1.888 178.401 176.600 -0.145 0.000 1.048 100 K CA 1.720 57.930 56.287 -0.128 0.000 0.927 100 K CB -0.177 32.262 32.500 -0.101 0.000 0.712 100 K HN 0.303 nan 8.250 nan 0.000 0.441 101 A N 1.169 123.888 122.820 -0.167 0.000 2.019 101 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 101 A C 1.806 179.241 177.584 -0.249 0.000 1.164 101 A CA 1.126 53.054 52.037 -0.181 0.000 0.644 101 A CB -0.286 18.608 19.000 -0.177 0.000 0.805 101 A HN 0.248 nan 8.150 nan 0.000 0.449 102 R N -1.280 119.034 120.500 -0.311 0.000 2.317 102 R HA 0.138 4.477 4.340 -0.002 0.000 0.208 102 R C 1.094 177.238 176.300 -0.260 0.000 0.914 102 R CA 0.709 56.565 56.100 -0.407 0.000 1.060 102 R CB -0.325 29.643 30.300 -0.554 0.000 1.015 102 R HN 0.786 nan 8.270 nan 0.000 0.498 103 G N 1.016 109.706 108.800 -0.183 0.000 2.149 103 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.235 103 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.235 103 G C -0.104 174.731 174.900 -0.108 0.000 1.018 103 G CA 0.093 45.119 45.100 -0.123 0.000 0.728 103 G HN 0.141 nan 8.290 nan 0.000 0.508 104 V N 2.214 122.052 119.914 -0.126 0.000 2.293 104 V HA 0.562 4.681 4.120 -0.002 0.000 0.275 104 V C 1.088 177.124 176.094 -0.096 0.000 1.021 104 V CA -0.029 62.208 62.300 -0.106 0.000 0.815 104 V CB 0.885 32.634 31.823 -0.123 0.000 1.025 104 V HN 0.731 nan 8.190 nan 0.000 0.448 105 T N 3.185 117.694 114.554 -0.075 0.000 2.813 105 T HA 0.253 4.602 4.350 -0.002 0.000 0.297 105 T C -1.494 173.167 174.700 -0.065 0.000 1.036 105 T CA -1.420 60.640 62.100 -0.066 0.000 1.044 105 T CB 1.204 70.041 68.868 -0.052 0.000 0.993 105 T HN 0.358 nan 8.240 nan 0.000 0.535 106 P HA -0.093 nan 4.420 nan 0.000 0.216 106 P C 1.586 178.855 177.300 -0.051 0.000 1.150 106 P CA 1.009 64.076 63.100 -0.055 0.000 0.843 106 P CB 0.023 31.696 31.700 -0.046 0.000 0.787 107 R N -0.318 120.155 120.500 -0.045 0.000 2.148 107 R HA -0.109 4.230 4.340 -0.002 0.000 0.227 107 R C 1.240 177.513 176.300 -0.045 0.000 1.103 107 R CA 1.304 57.380 56.100 -0.041 0.000 0.983 107 R CB -0.385 29.895 30.300 -0.034 0.000 0.874 107 R HN 0.108 nan 8.270 nan 0.000 0.451 108 D N 0.257 120.626 120.400 -0.051 0.000 2.323 108 D HA -0.077 4.563 4.640 -0.002 0.000 0.209 108 D C 0.092 176.353 176.300 -0.065 0.000 0.973 108 D CA 0.355 54.323 54.000 -0.053 0.000 0.874 108 D CB 0.071 40.838 40.800 -0.055 0.000 0.930 108 D HN 0.103 nan 8.370 nan 0.000 0.521 109 L N 1.565 122.743 121.223 -0.074 0.000 2.385 109 L HA 0.130 4.470 4.340 -0.002 0.000 0.281 109 L C 1.170 177.986 176.870 -0.089 0.000 1.106 109 L CA 0.242 55.028 54.840 -0.091 0.000 0.856 109 L CB 0.378 42.379 42.059 -0.096 0.000 1.186 109 L HN -0.256 nan 8.230 nan 0.000 0.453 110 R N 3.561 124.000 120.500 -0.102 0.000 2.225 110 R HA 0.323 4.662 4.340 -0.002 0.000 0.194 110 R C -0.798 175.428 176.300 -0.123 0.000 0.957 110 R CA -0.107 55.935 56.100 -0.096 0.000 1.042 110 R CB 0.469 30.720 30.300 -0.082 0.000 1.004 110 R HN 0.456 nan 8.270 nan 0.000 0.509 111 L N 0.659 121.779 121.223 -0.172 0.000 2.482 111 L HA 0.482 4.821 4.340 -0.002 0.000 0.263 111 L C -1.641 175.068 176.870 -0.268 0.000 0.957 111 L CA -0.531 54.172 54.840 -0.227 0.000 0.836 111 L CB 2.108 43.982 42.059 -0.308 0.000 1.324 111 L HN -0.106 nan 8.230 nan 0.000 0.406 112 I N 5.630 126.057 120.570 -0.238 0.000 2.389 112 I HA 0.463 4.632 4.170 -0.002 0.000 0.288 112 I C -0.768 175.181 176.117 -0.280 0.000 0.999 112 I CA -0.472 60.686 61.300 -0.237 0.000 1.129 112 I CB 1.573 39.489 38.000 -0.140 0.000 1.288 112 I HN 0.450 nan 8.210 nan 0.000 0.444 113 L N 6.676 127.667 121.223 -0.386 0.000 2.322 113 L HA 0.668 5.007 4.340 -0.002 0.000 0.269 113 L C -0.761 176.013 176.870 -0.160 0.000 1.012 113 L CA -0.881 53.696 54.840 -0.438 0.000 0.815 113 L CB 1.956 43.367 42.059 -1.080 0.000 1.295 113 L HN 0.403 nan 8.230 nan 0.000 0.438 114 L N 0.144 121.412 121.223 0.075 0.000 2.381 114 L HA 0.361 4.700 4.340 -0.002 0.000 0.268 114 L C 0.859 177.926 176.870 0.328 0.000 0.997 114 L CA -0.363 54.577 54.840 0.166 0.000 0.818 114 L CB 2.279 44.403 42.059 0.109 0.000 1.310 114 L HN 0.804 nan 8.230 nan 0.000 0.416 115 S N 0.347 116.168 115.700 0.201 0.000 2.335 115 S HA -0.023 4.446 4.470 -0.002 0.000 0.217 115 S C 0.471 175.150 174.600 0.131 0.000 1.032 115 S CA 0.715 58.973 58.200 0.096 0.000 0.985 115 S CB -0.278 62.808 63.200 -0.190 0.000 0.896 115 S HN 0.813 nan 8.310 nan 0.000 0.445 116 H N -1.484 117.580 119.070 -0.010 0.000 3.037 116 H HA 0.660 5.215 4.556 -0.002 0.000 0.355 116 H C -1.042 174.329 175.328 0.073 0.000 1.263 116 H CA -0.535 55.518 56.048 0.007 0.000 1.129 116 H CB 1.226 30.979 29.762 -0.015 0.000 1.861 116 H HN 0.235 nan 8.280 nan 0.000 0.546 117 A N 2.156 125.048 122.820 0.120 0.000 3.105 117 A HA 0.157 4.476 4.320 -0.002 0.000 0.272 117 A C -0.207 177.554 177.584 0.294 0.000 1.466 117 A CA -0.314 51.819 52.037 0.160 0.000 1.101 117 A CB -1.469 17.664 19.000 0.222 0.000 1.065 117 A HN 0.686 nan 8.150 nan 0.000 0.643 118 H N -1.188 118.008 119.070 0.210 0.000 2.505 118 H HA 0.381 4.936 4.556 -0.002 0.000 0.355 118 H C 1.638 176.878 175.328 -0.146 0.000 1.179 118 H CA -0.304 55.886 56.048 0.236 0.000 1.343 118 H CB 1.481 31.539 29.762 0.493 0.000 1.501 118 H HN 0.396 nan 8.280 nan 0.000 0.569 119 A N 1.316 124.138 122.820 0.003 0.000 1.986 119 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 119 A C 2.085 179.604 177.584 -0.109 0.000 1.171 119 A CA 1.885 53.802 52.037 -0.200 0.000 0.640 119 A CB -1.125 17.955 19.000 0.133 0.000 0.811 119 A HN 0.877 nan 8.150 nan 0.000 0.451 120 C N -2.590 116.696 119.300 -0.023 0.000 2.576 120 C HA 0.316 4.775 4.460 -0.002 0.000 0.267 120 C C 1.593 176.093 174.990 -0.817 0.000 1.364 120 C CA 0.259 59.136 59.018 -0.236 0.000 1.723 120 C CB -1.719 25.998 27.740 -0.037 0.000 1.778 120 C HN 0.656 nan 8.230 nan 0.000 0.572 121 H N -0.330 118.662 119.070 -0.131 0.000 2.998 121 H HA 0.302 4.857 4.556 -0.002 0.000 0.223 121 H C 2.046 177.259 175.328 -0.190 0.000 0.906 121 H CA 0.942 56.877 56.048 -0.189 0.000 1.014 121 H CB -0.179 29.406 29.762 -0.296 0.000 1.389 121 H HN 0.468 nan 8.280 nan 0.000 0.467 122 A N 1.298 123.994 122.820 -0.205 0.000 2.348 122 A HA 0.330 4.649 4.320 -0.002 0.000 0.224 122 A C 2.300 179.663 177.584 -0.368 0.000 1.227 122 A CA 0.699 52.588 52.037 -0.247 0.000 0.885 122 A CB -0.470 18.406 19.000 -0.208 0.000 0.933 122 A HN 0.330 nan 8.150 nan 0.000 0.506 123 G N 1.953 110.515 108.800 -0.397 0.000 2.574 123 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 123 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 123 G C -0.219 174.664 174.900 -0.029 0.000 1.173 123 G CA 1.597 46.550 45.100 -0.245 0.000 0.772 123 G HN 0.541 nan 8.290 nan 0.000 0.585 124 P HA 0.238 nan 4.420 nan 0.000 0.261 124 P C 1.537 178.849 177.300 0.020 0.000 1.352 124 P CA -0.131 62.979 63.100 0.017 0.000 0.891 124 P CB 0.628 32.331 31.700 0.005 0.000 1.383 125 V N 1.209 121.138 119.914 0.025 0.000 2.295 125 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 125 V C 2.776 178.894 176.094 0.040 0.000 1.049 125 V CA 2.484 64.800 62.300 0.026 0.000 1.024 125 V CB -1.533 30.314 31.823 0.040 0.000 0.648 125 V HN 0.149 nan 8.190 nan 0.000 0.447 126 A N -0.418 122.447 122.820 0.076 0.000 1.892 126 A HA -0.326 3.993 4.320 -0.002 0.000 0.218 126 A C 2.300 179.904 177.584 0.034 0.000 1.188 126 A CA 2.313 54.386 52.037 0.059 0.000 0.631 126 A CB -0.603 18.442 19.000 0.076 0.000 0.822 126 A HN 0.650 nan 8.150 nan 0.000 0.447 127 E N -0.322 119.899 120.200 0.036 0.000 2.077 127 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 127 E C 1.958 178.561 176.600 0.004 0.000 0.989 127 E CA 1.057 57.469 56.400 0.021 0.000 0.800 127 E CB -0.215 29.500 29.700 0.025 0.000 0.746 127 E HN 0.625 nan 8.360 nan 0.000 0.452 128 L N 0.668 121.890 121.223 -0.002 0.000 2.083 128 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 128 L C 2.602 179.458 176.870 -0.023 0.000 1.083 128 L CA 1.317 56.145 54.840 -0.020 0.000 0.752 128 L CB -0.297 41.742 42.059 -0.033 0.000 0.899 128 L HN 0.064 nan 8.230 nan 0.000 0.433 129 K N -0.226 120.166 120.400 -0.014 0.000 2.097 129 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 129 K C 2.231 178.823 176.600 -0.013 0.000 1.049 129 K CA 1.178 57.455 56.287 -0.016 0.000 0.933 129 K CB -0.105 32.391 32.500 -0.006 0.000 0.717 129 K HN 0.304 nan 8.250 nan 0.000 0.442 130 R N 0.343 120.839 120.500 -0.007 0.000 2.115 130 R HA -0.039 4.300 4.340 -0.002 0.000 0.230 130 R C 1.846 178.139 176.300 -0.012 0.000 1.111 130 R CA 0.989 57.086 56.100 -0.006 0.000 0.976 130 R CB 0.003 30.303 30.300 0.000 0.000 0.870 130 R HN 0.130 nan 8.270 nan 0.000 0.445 131 R N 0.085 120.576 120.500 -0.016 0.000 2.362 131 R HA 0.064 4.403 4.340 -0.002 0.000 0.227 131 R C 0.381 176.664 176.300 -0.029 0.000 0.905 131 R CA 0.465 56.552 56.100 -0.020 0.000 1.067 131 R CB 0.907 31.195 30.300 -0.020 0.000 1.078 131 R HN 0.179 nan 8.270 nan 0.000 0.516 132 T N -5.516 109.019 114.554 -0.032 0.000 2.812 132 T HA 0.358 4.707 4.350 -0.002 0.000 0.294 132 T C 0.829 175.506 174.700 -0.038 0.000 1.159 132 T CA -0.614 61.462 62.100 -0.040 0.000 1.008 132 T CB 1.781 70.618 68.868 -0.052 0.000 1.289 132 T HN -0.033 nan 8.240 nan 0.000 0.514 133 G N -0.212 108.562 108.800 -0.043 0.000 3.026 133 G HA2 0.459 4.418 3.960 -0.002 0.000 0.208 133 G HA3 0.459 4.418 3.960 -0.002 0.000 0.208 133 G C 0.646 175.517 174.900 -0.049 0.000 1.169 133 G CA 0.063 45.138 45.100 -0.041 0.000 0.788 133 G HN 1.183 nan 8.290 nan 0.000 0.533 134 A N 0.458 123.244 122.820 -0.057 0.000 2.477 134 A HA 0.569 4.888 4.320 -0.002 0.000 0.246 134 A C 0.307 177.854 177.584 -0.061 0.000 1.078 134 A CA 0.117 52.111 52.037 -0.071 0.000 0.770 134 A CB 0.464 19.414 19.000 -0.084 0.000 1.011 134 A HN 0.310 nan 8.150 nan 0.000 0.494 135 K N 1.186 121.543 120.400 -0.072 0.000 2.259 135 K HA 0.575 4.894 4.320 -0.002 0.000 0.249 135 K C -1.260 175.295 176.600 -0.075 0.000 0.942 135 K CA -0.751 55.500 56.287 -0.059 0.000 0.816 135 K CB 2.328 34.799 32.500 -0.049 0.000 1.155 135 K HN 0.409 nan 8.250 nan 0.000 0.428 136 V N 1.903 121.787 119.914 -0.051 0.000 2.439 136 V HA 0.470 4.589 4.120 -0.002 0.000 0.282 136 V C -0.348 175.727 176.094 -0.032 0.000 1.039 136 V CA -0.644 61.625 62.300 -0.050 0.000 0.913 136 V CB 1.267 33.081 31.823 -0.016 0.000 0.983 136 V HN 0.889 nan 8.190 nan 0.000 0.460 137 A N 4.246 127.038 122.820 -0.047 0.000 2.331 137 A HA 0.983 5.302 4.320 -0.002 0.000 0.320 137 A C -0.170 177.479 177.584 0.108 0.000 1.138 137 A CA -0.073 51.977 52.037 0.021 0.000 0.790 137 A CB 1.386 20.386 19.000 -0.000 0.000 1.206 137 A HN 1.475 nan 8.150 nan 0.000 0.470 138 A N 2.484 125.395 122.820 0.152 0.000 2.612 138 A HA 0.687 5.006 4.320 -0.002 0.000 0.293 138 A C -0.473 177.196 177.584 0.142 0.000 1.075 138 A CA -0.674 51.474 52.037 0.185 0.000 0.680 138 A CB 0.760 19.829 19.000 0.116 0.000 1.279 138 A HN 1.349 nan 8.150 nan 0.000 0.411 139 N N 0.638 119.381 118.700 0.072 0.000 2.354 139 N HA 0.417 5.156 4.740 -0.002 0.000 0.246 139 N C 1.105 176.607 175.510 -0.015 0.000 1.285 139 N CA 0.262 53.314 53.050 0.003 0.000 0.925 139 N CB 0.525 38.796 38.487 -0.360 0.000 1.174 139 N HN 0.958 nan 8.380 nan 0.000 0.478 140 A N -0.051 122.773 122.820 0.006 0.000 1.933 140 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 140 A C 1.893 179.457 177.584 -0.033 0.000 1.175 140 A CA 1.218 53.257 52.037 0.003 0.000 0.628 140 A CB -0.665 18.349 19.000 0.022 0.000 0.814 140 A HN 0.755 nan 8.150 nan 0.000 0.444 141 E N 0.140 120.290 120.200 -0.083 0.000 2.051 141 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 141 E C 2.379 178.943 176.600 -0.061 0.000 0.991 141 E CA 1.448 57.791 56.400 -0.095 0.000 0.799 141 E CB -0.474 29.135 29.700 -0.151 0.000 0.748 141 E HN 0.562 nan 8.360 nan 0.000 0.449 142 S N 0.912 116.573 115.700 -0.065 0.000 2.382 142 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 142 S C 2.078 176.699 174.600 0.034 0.000 1.027 142 S CA 0.993 59.193 58.200 0.000 0.000 0.991 142 S CB -0.158 63.048 63.200 0.011 0.000 0.823 142 S HN 0.391 nan 8.310 nan 0.000 0.469 143 A N 1.566 124.399 122.820 0.022 0.000 1.883 143 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 143 A C 2.462 180.061 177.584 0.024 0.000 1.186 143 A CA 1.906 53.962 52.037 0.032 0.000 0.624 143 A CB -1.119 17.898 19.000 0.027 0.000 0.822 143 A HN 0.550 nan 8.150 nan 0.000 0.444 144 V N -2.317 117.601 119.914 0.007 0.000 2.427 144 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 144 V C 2.276 178.373 176.094 0.004 0.000 1.051 144 V CA 1.926 64.225 62.300 -0.002 0.000 1.048 144 V CB -0.963 30.850 31.823 -0.018 0.000 0.666 144 V HN 0.329 nan 8.190 nan 0.000 0.456 145 L N -0.189 121.047 121.223 0.022 0.000 2.056 145 L HA 0.042 4.381 4.340 -0.002 0.000 0.207 145 L C 2.278 179.190 176.870 0.071 0.000 1.078 145 L CA 2.089 56.960 54.840 0.051 0.000 0.749 145 L CB -0.784 41.328 42.059 0.089 0.000 0.901 145 L HN 0.395 nan 8.230 nan 0.000 0.433 146 L N -0.112 121.175 121.223 0.107 0.000 2.046 146 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 146 L C 2.458 179.348 176.870 0.033 0.000 1.077 146 L CA 2.052 56.979 54.840 0.145 0.000 0.747 146 L CB -0.962 41.187 42.059 0.151 0.000 0.896 146 L HN 0.276 nan 8.230 nan 0.000 0.432 147 A N 0.114 122.942 122.820 0.014 0.000 2.015 147 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 147 A C 2.151 179.706 177.584 -0.048 0.000 1.163 147 A CA 1.430 53.460 52.037 -0.012 0.000 0.646 147 A CB -0.618 18.380 19.000 -0.004 0.000 0.806 147 A HN 0.661 nan 8.150 nan 0.000 0.448 148 R N -1.096 119.365 120.500 -0.065 0.000 2.388 148 R HA 0.356 4.695 4.340 -0.002 0.000 0.247 148 R C 0.904 177.093 176.300 -0.185 0.000 0.931 148 R CA 0.494 56.539 56.100 -0.092 0.000 1.082 148 R CB -0.746 29.519 30.300 -0.058 0.000 1.135 148 R HN 0.575 nan 8.270 nan 0.000 0.525 149 G N 0.800 109.409 108.800 -0.317 0.000 2.305 149 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.287 149 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.287 149 G C 0.892 175.253 174.900 -0.898 0.000 1.036 149 G CA 0.424 45.056 45.100 -0.779 0.000 0.887 149 G HN 0.983 nan 8.290 nan 0.000 0.505 150 G N -1.804 106.747 108.800 -0.416 0.000 2.184 150 G HA2 0.008 3.967 3.960 -0.002 0.000 0.264 150 G HA3 0.008 3.967 3.960 -0.002 0.000 0.264 150 G C 1.015 175.927 174.900 0.020 0.000 0.975 150 G CA 1.460 46.564 45.100 0.008 0.000 0.642 150 G HN 2.445 nan 8.290 nan 0.000 0.536 151 S N -0.352 115.310 115.700 -0.063 0.000 2.600 151 S HA 0.424 4.893 4.470 -0.002 0.000 0.265 151 S C 0.546 175.147 174.600 0.001 0.000 1.325 151 S CA 0.902 59.088 58.200 -0.024 0.000 1.002 151 S CB 1.314 64.486 63.200 -0.048 0.000 0.921 151 S HN 1.451 nan 8.310 nan 0.000 0.554 152 D N -0.077 120.325 120.400 0.004 0.000 2.686 152 D HA -0.215 4.424 4.640 -0.002 0.000 0.235 152 D C -0.555 175.744 176.300 -0.001 0.000 1.160 152 D CA 1.185 55.181 54.000 -0.006 0.000 0.645 152 D CB -1.744 39.042 40.800 -0.024 0.000 1.039 152 D HN 0.813 nan 8.370 nan 0.000 0.423 153 D N -0.697 119.730 120.400 0.045 0.000 2.414 153 D HA 0.084 4.723 4.640 -0.002 0.000 0.242 153 D C 1.889 178.153 176.300 -0.060 0.000 1.129 153 D CA -0.304 53.740 54.000 0.074 0.000 0.885 153 D CB 0.546 41.483 40.800 0.229 0.000 1.198 153 D HN 0.234 nan 8.370 nan 0.000 0.437 154 L N 2.752 123.867 121.223 -0.179 0.000 2.127 154 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 154 L C 1.478 177.959 176.870 -0.649 0.000 1.089 154 L CA 1.026 55.603 54.840 -0.438 0.000 0.757 154 L CB -0.500 41.199 42.059 -0.600 0.000 0.899 154 L HN 0.653 nan 8.230 nan 0.000 0.434 155 H N -2.838 116.026 119.070 -0.342 0.000 2.800 155 H HA 0.137 4.692 4.556 -0.001 0.000 0.257 155 H C 1.347 176.389 175.328 -0.476 0.000 0.967 155 H CA 0.402 56.105 56.048 -0.576 0.000 1.192 155 H CB 0.463 29.507 29.762 -1.197 0.000 1.441 155 H HN 0.216 nan 8.280 nan 0.000 0.461 156 F N 1.181 121.167 119.950 0.060 0.000 2.695 156 F HA 0.356 4.881 4.527 -0.002 0.000 0.303 156 F C 1.579 177.385 175.800 0.009 0.000 1.091 156 F CA 0.421 58.445 58.000 0.040 0.000 1.300 156 F CB 0.249 39.254 39.000 0.008 0.000 1.071 156 F HN 0.156 nan 8.300 nan 0.000 0.578 161 G N 1.046 109.877 108.800 0.052 0.000 2.484 161 G HA2 0.036 3.995 3.960 -0.002 0.000 0.218 161 G HA3 0.036 3.995 3.960 -0.002 0.000 0.218 161 G C 1.067 175.930 174.900 -0.062 0.000 1.130 161 G CA 0.427 45.540 45.100 0.020 0.000 0.784 161 G HN 0.419 nan 8.290 nan 0.000 0.543 162 I N -0.070 120.439 120.570 -0.102 0.000 2.953 162 I HA 0.360 4.529 4.170 -0.002 0.000 0.325 162 I C 0.074 176.190 176.117 -0.002 0.000 1.421 162 I CA -0.846 60.314 61.300 -0.234 0.000 0.845 162 I CB 0.526 38.157 38.000 -0.614 0.000 2.186 162 I HN -0.094 nan 8.210 nan 0.000 0.604 163 T N -0.225 114.356 114.554 0.046 0.000 2.899 163 T HA 0.664 5.013 4.350 -0.002 0.000 0.284 163 T C -0.391 174.410 174.700 0.170 0.000 1.004 163 T CA -0.158 61.971 62.100 0.047 0.000 1.043 163 T CB 1.493 70.353 68.868 -0.015 0.000 1.013 163 T HN 0.543 nan 8.240 nan 0.000 0.518 164 Y N -2.037 118.292 120.300 0.048 0.000 2.670 164 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 164 Y C -3.314 172.614 175.900 0.046 0.000 1.185 164 Y CA -3.283 54.852 58.100 0.058 0.000 1.053 164 Y CB -0.180 38.324 38.460 0.074 0.000 1.298 164 Y HN 0.431 nan 8.280 nan 0.000 0.459 165 P HA 0.188 nan 4.420 nan 0.000 0.263 165 P C -2.485 174.833 177.300 0.031 0.000 1.195 165 P CA -0.428 62.718 63.100 0.076 0.000 0.762 165 P CB 0.330 32.100 31.700 0.117 0.000 0.799 169 N N 0.783 119.499 118.700 0.026 0.000 2.456 169 N HA 0.582 5.321 4.740 -0.002 0.000 0.288 169 N C 0.100 175.624 175.510 0.023 0.000 1.059 169 N CA 0.245 53.307 53.050 0.021 0.000 0.946 169 N CB 1.915 40.410 38.487 0.012 0.000 1.150 169 N HN 1.014 nan 8.380 nan 0.000 0.479 170 A N 0.902 123.737 122.820 0.026 0.000 2.425 170 A HA 0.150 4.469 4.320 -0.002 0.000 0.249 170 A C 0.639 178.233 177.584 0.017 0.000 1.084 170 A CA -0.195 51.857 52.037 0.025 0.000 0.781 170 A CB 0.333 19.355 19.000 0.036 0.000 1.019 170 A HN 0.642 nan 8.150 nan 0.000 0.490 171 D N 0.135 120.541 120.400 0.010 0.000 2.327 171 D HA 0.069 4.709 4.640 -0.002 0.000 0.205 171 D C 0.602 176.909 176.300 0.012 0.000 0.989 171 D CA 0.770 54.773 54.000 0.005 0.000 0.873 171 D CB 0.430 41.225 40.800 -0.008 0.000 0.955 171 D HN 0.600 nan 8.370 nan 0.000 0.515 172 R N 0.847 121.361 120.500 0.023 0.000 2.548 172 R HA 0.279 4.618 4.340 -0.002 0.000 0.280 172 R C -1.666 174.671 176.300 0.062 0.000 1.061 172 R CA -0.545 55.577 56.100 0.037 0.000 0.915 172 R CB 1.603 31.923 30.300 0.033 0.000 1.210 172 R HN -0.247 nan 8.270 nan 0.000 0.442 173 I N 5.842 126.453 120.570 0.068 0.000 2.331 173 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 173 I C 0.401 176.590 176.117 0.121 0.000 0.998 173 I CA -0.636 60.719 61.300 0.091 0.000 1.267 173 I CB 1.285 39.328 38.000 0.072 0.000 1.386 173 I HN 0.441 nan 8.210 nan 0.000 0.476 174 V N 4.993 125.014 119.914 0.178 0.000 2.630 174 V HA 0.645 4.764 4.120 -0.002 0.000 0.305 174 V C 0.054 176.303 176.094 0.259 0.000 1.046 174 V CA -0.864 61.563 62.300 0.213 0.000 0.934 174 V CB 2.222 34.226 31.823 0.302 0.000 1.003 174 V HN 0.549 nan 8.190 nan 0.000 0.451 175 M N 1.861 121.538 119.600 0.128 0.000 2.573 175 M HA 0.457 4.936 4.480 -0.002 0.000 0.309 175 M C -0.253 175.815 176.300 -0.386 0.000 1.202 175 M CA -0.446 54.842 55.300 -0.020 0.000 0.975 175 M CB 1.140 33.700 32.600 -0.066 0.000 1.600 175 M HN 0.942 nan 8.290 nan 0.000 0.479 176 D N 0.483 120.242 120.400 -1.068 0.000 2.493 176 D HA 0.283 4.922 4.640 -0.002 0.000 0.240 176 D C 1.184 177.143 176.300 -0.568 0.000 1.142 176 D CA 1.919 55.123 54.000 -1.327 0.000 0.872 176 D CB 0.547 40.558 40.800 -1.315 0.000 1.173 176 D HN 0.810 nan 8.370 nan 0.000 0.467 177 G N 3.109 111.630 108.800 -0.464 0.000 2.205 177 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.261 177 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.261 177 G C 0.458 175.244 174.900 -0.189 0.000 0.980 177 G CA 0.534 45.444 45.100 -0.316 0.000 0.632 177 G HN 0.659 nan 8.290 nan 0.000 0.533 178 E N 0.449 120.564 120.200 -0.143 0.000 2.392 178 E HA 0.439 4.788 4.350 -0.002 0.000 0.264 178 E C 0.849 177.493 176.600 0.074 0.000 1.024 178 E CA 0.013 56.402 56.400 -0.017 0.000 0.903 178 E CB 0.883 30.600 29.700 0.029 0.000 0.963 178 E HN 0.860 nan 8.360 nan 0.000 0.432 179 V N 2.156 122.134 119.914 0.106 0.000 2.630 179 V HA 0.625 4.744 4.120 -0.002 0.000 0.305 179 V C -0.229 175.987 176.094 0.203 0.000 1.046 179 V CA -0.760 61.649 62.300 0.181 0.000 0.934 179 V CB 1.347 33.247 31.823 0.128 0.000 1.003 179 V HN 0.566 nan 8.190 nan 0.000 0.451 180 I N 2.555 123.290 120.570 0.275 0.000 2.466 180 I HA 0.480 4.650 4.170 -0.002 0.000 0.289 180 I C -0.191 176.075 176.117 0.248 0.000 1.026 180 I CA -0.268 61.156 61.300 0.207 0.000 1.078 180 I CB 2.348 40.426 38.000 0.132 0.000 1.249 180 I HN 0.699 nan 8.210 nan 0.000 0.429 181 T N 5.623 120.270 114.554 0.154 0.000 2.771 181 T HA 0.535 4.884 4.350 -0.002 0.000 0.281 181 T C -0.336 174.431 174.700 0.112 0.000 0.982 181 T CA -0.477 61.703 62.100 0.133 0.000 0.978 181 T CB 1.631 70.543 68.868 0.073 0.000 0.930 181 T HN 0.193 nan 8.240 nan 0.000 0.447 182 V N 3.328 123.329 119.914 0.146 0.000 2.483 182 V HA 0.709 4.828 4.120 -0.002 0.000 0.297 182 V C 1.021 177.148 176.094 0.055 0.000 1.027 182 V CA -0.020 62.335 62.300 0.091 0.000 0.855 182 V CB 0.818 32.702 31.823 0.102 0.000 0.995 182 V HN 1.202 nan 8.190 nan 0.000 0.424 183 G N 4.946 113.758 108.800 0.020 0.000 2.622 183 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.307 183 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.307 183 G C 0.988 175.882 174.900 -0.010 0.000 1.226 183 G CA 0.590 45.689 45.100 -0.001 0.000 0.997 183 G HN 1.576 nan 8.290 nan 0.000 0.551 184 G N -0.261 108.518 108.800 -0.036 0.000 3.088 184 G HA2 0.501 4.460 3.960 -0.002 0.000 0.217 184 G HA3 0.501 4.460 3.960 -0.002 0.000 0.217 184 G C 0.585 175.449 174.900 -0.061 0.000 1.159 184 G CA 0.348 45.422 45.100 -0.043 0.000 0.760 184 G HN 0.704 nan 8.290 nan 0.000 0.550 185 I N 1.550 122.071 120.570 -0.081 0.000 2.331 185 I HA 0.272 4.441 4.170 -0.002 0.000 0.292 185 I C -0.541 175.450 176.117 -0.210 0.000 0.998 185 I CA -0.728 60.462 61.300 -0.184 0.000 1.267 185 I CB 2.089 39.913 38.000 -0.293 0.000 1.386 185 I HN -0.299 nan 8.210 nan 0.000 0.476 186 V N 7.160 126.949 119.914 -0.208 0.000 2.370 186 V HA 0.355 4.474 4.120 -0.002 0.000 0.283 186 V C -0.424 175.593 176.094 -0.130 0.000 1.023 186 V CA -0.461 61.796 62.300 -0.071 0.000 0.857 186 V CB 1.124 32.960 31.823 0.021 0.000 0.985 186 V HN 0.357 nan 8.190 nan 0.000 0.443 187 F N 2.177 122.237 119.950 0.182 0.000 2.415 187 F HA 0.551 5.077 4.527 -0.001 0.000 0.348 187 F C 0.778 176.838 175.800 0.432 0.000 1.119 187 F CA -0.379 57.817 58.000 0.328 0.000 1.069 187 F CB 1.769 40.850 39.000 0.136 0.000 1.124 187 F HN 0.324 nan 8.300 nan 0.000 0.472 188 T N 2.844 117.772 114.554 0.622 0.000 2.797 188 T HA 0.653 5.002 4.350 -0.002 0.000 0.279 188 T C -0.180 174.612 174.700 0.153 0.000 0.991 188 T CA -0.638 61.650 62.100 0.314 0.000 0.979 188 T CB 1.348 70.287 68.868 0.120 0.000 0.943 188 T HN 0.690 nan 8.240 nan 0.000 0.444 189 A N 3.464 126.142 122.820 -0.238 0.000 2.331 189 A HA 0.523 4.842 4.320 -0.002 0.000 0.283 189 A C -0.257 177.000 177.584 -0.545 0.000 1.142 189 A CA -0.520 51.087 52.037 -0.717 0.000 0.812 189 A CB 0.199 18.789 19.000 -0.684 0.000 1.074 189 A HN 0.953 nan 8.150 nan 0.000 0.497 190 H N 2.686 121.622 119.070 -0.223 0.000 2.860 190 H HA 0.266 4.821 4.556 -0.002 0.000 0.312 190 H C -1.244 174.124 175.328 0.067 0.000 0.995 190 H CA -0.549 55.456 56.048 -0.071 0.000 1.311 190 H CB 0.809 30.544 29.762 -0.045 0.000 1.478 190 H HN 0.525 nan 8.280 nan 0.000 0.508 191 F N 4.551 124.442 119.950 -0.098 0.000 2.538 191 F HA 0.127 4.653 4.527 -0.001 0.000 0.371 191 F C 0.958 176.711 175.800 -0.078 0.000 1.087 191 F CA -0.252 57.687 58.000 -0.101 0.000 1.250 191 F CB 0.282 39.230 39.000 -0.087 0.000 1.110 191 F HN 0.506 nan 8.300 nan 0.000 0.570 195 G N 0.477 109.105 108.800 -0.286 0.000 3.815 195 G HA2 0.091 4.050 3.960 -0.002 0.000 0.112 195 G HA3 0.091 4.050 3.960 -0.002 0.000 0.112 195 G C 0.961 175.677 174.900 -0.307 0.000 2.124 195 G CA 1.129 45.719 45.100 -0.850 0.000 0.991 195 G HN 1.655 nan 8.290 nan 0.000 0.287 196 H N 1.875 120.752 119.070 -0.321 0.000 2.319 196 H HA 0.111 4.667 4.556 -0.001 0.000 0.297 196 H C 1.492 176.942 175.328 0.204 0.000 1.097 196 H CA 2.947 59.055 56.048 0.100 0.000 1.285 196 H CB -0.018 29.680 29.762 -0.107 0.000 1.368 196 H HN 0.660 nan 8.280 nan 0.000 0.495 197 T N -4.652 109.918 114.554 0.027 0.000 2.906 197 T HA 0.292 4.641 4.350 -0.002 0.000 0.295 197 T C -2.117 172.601 174.700 0.029 0.000 1.075 197 T CA -1.883 60.234 62.100 0.029 0.000 1.005 197 T CB 2.144 70.974 68.868 -0.063 0.000 1.136 197 T HN -0.175 nan 8.240 nan 0.000 0.498 198 P HA 0.061 nan 4.420 nan 0.000 0.218 198 P C 1.417 178.630 177.300 -0.145 0.000 1.148 198 P CA 1.104 64.126 63.100 -0.129 0.000 0.822 198 P CB -0.205 31.332 31.700 -0.271 0.000 0.784 199 G N -1.553 107.162 108.800 -0.142 0.000 3.141 199 G HA2 0.009 3.968 3.960 -0.002 0.000 0.218 199 G HA3 0.009 3.968 3.960 -0.002 0.000 0.218 199 G C 0.252 175.024 174.900 -0.212 0.000 1.170 199 G CA -0.027 44.942 45.100 -0.219 0.000 0.769 199 G HN 0.137 nan 8.290 nan 0.000 0.546 200 S N 0.919 116.539 115.700 -0.134 0.000 2.563 200 S HA 0.331 4.800 4.470 -0.002 0.000 0.294 200 S C 0.193 174.705 174.600 -0.148 0.000 1.279 200 S CA 0.448 58.593 58.200 -0.092 0.000 1.069 200 S CB 0.672 63.813 63.200 -0.098 0.000 0.828 200 S HN 0.262 nan 8.310 nan 0.000 0.497 201 T N 2.617 117.106 114.554 -0.108 0.000 2.916 201 T HA 0.631 4.980 4.350 -0.002 0.000 0.298 201 T C -0.389 174.231 174.700 -0.132 0.000 1.031 201 T CA -0.572 61.428 62.100 -0.166 0.000 0.993 201 T CB 1.710 70.403 68.868 -0.293 0.000 1.045 201 T HN 0.653 nan 8.240 nan 0.000 0.454 202 A N 2.186 124.943 122.820 -0.104 0.000 2.301 202 A HA 0.740 5.059 4.320 -0.002 0.000 0.312 202 A C -1.360 176.228 177.584 0.006 0.000 1.182 202 A CA -0.709 51.325 52.037 -0.005 0.000 0.826 202 A CB 0.515 19.525 19.000 0.017 0.000 1.134 202 A HN 0.853 nan 8.150 nan 0.000 0.501 203 W N 0.932 122.462 121.300 0.384 0.000 2.529 203 W HA 0.548 5.207 4.660 -0.002 0.000 0.321 203 W C 0.195 177.093 176.519 0.632 0.000 1.047 203 W CA -0.115 57.560 57.345 0.550 0.000 1.216 203 W CB 2.377 32.180 29.460 0.572 0.000 1.357 203 W HN 0.800 nan 8.180 nan 0.000 0.489 204 T N 0.141 115.213 114.554 0.864 0.000 2.876 204 T HA 0.810 5.159 4.350 -0.002 0.000 0.289 204 T C -1.111 173.979 174.700 0.650 0.000 1.014 204 T CA -0.711 61.719 62.100 0.551 0.000 0.986 204 T CB 1.302 70.359 68.868 0.315 0.000 1.021 204 T HN 0.600 nan 8.240 nan 0.000 0.458 205 W N -0.026 121.345 121.300 0.118 0.000 3.025 205 W HA 0.694 5.353 4.660 -0.001 0.000 0.343 205 W C -1.740 174.745 176.519 -0.058 0.000 1.246 205 W CA -1.161 56.133 57.345 -0.084 0.000 1.178 205 W CB 0.658 29.866 29.460 -0.419 0.000 1.463 205 W HN 0.629 nan 8.180 nan 0.000 0.578 206 T N 2.333 116.913 114.554 0.044 0.000 2.786 206 T HA 0.275 4.624 4.350 -0.002 0.000 0.283 206 T C -1.138 173.590 174.700 0.047 0.000 0.992 206 T CA -0.221 61.860 62.100 -0.031 0.000 0.954 206 T CB 1.369 70.231 68.868 -0.011 0.000 0.934 206 T HN 0.476 nan 8.240 nan 0.000 0.440 207 D N 1.238 121.649 120.400 0.019 0.000 2.666 207 D HA 0.625 5.264 4.640 -0.002 0.000 0.252 207 D C -0.218 176.112 176.300 0.051 0.000 1.143 207 D CA -0.233 53.824 54.000 0.095 0.000 1.096 207 D CB 2.020 42.913 40.800 0.155 0.000 1.260 207 D HN 0.582 nan 8.370 nan 0.000 0.633 208 T N -1.705 112.899 114.554 0.082 0.000 2.907 208 T HA 0.781 5.130 4.350 -0.002 0.000 0.292 208 T C -0.394 174.327 174.700 0.034 0.000 1.043 208 T CA -0.895 61.236 62.100 0.053 0.000 1.003 208 T CB 2.019 70.927 68.868 0.067 0.000 1.084 208 T HN 0.318 nan 8.240 nan 0.000 0.483 209 R N 1.442 121.949 120.500 0.012 0.000 2.522 209 R HA 0.376 4.715 4.340 -0.002 0.000 0.283 209 R C -0.664 175.634 176.300 -0.003 0.000 1.074 209 R CA -0.726 55.371 56.100 -0.005 0.000 0.925 209 R CB 1.181 31.473 30.300 -0.014 0.000 1.205 209 R HN 0.885 nan 8.270 nan 0.000 0.436 210 N N 1.581 120.278 118.700 -0.005 0.000 2.727 210 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 210 N C 0.578 176.089 175.510 0.003 0.000 1.048 210 N CA 1.598 54.646 53.050 -0.003 0.000 0.714 210 N CB -0.904 37.578 38.487 -0.008 0.000 0.959 210 N HN 1.134 nan 8.380 nan 0.000 0.544 211 G N -1.620 107.186 108.800 0.010 0.000 2.162 211 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 211 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 211 G C -0.038 174.869 174.900 0.011 0.000 0.976 211 G CA 0.946 46.054 45.100 0.013 0.000 0.655 211 G HN 0.461 nan 8.290 nan 0.000 0.533 212 K N 0.440 120.845 120.400 0.008 0.000 2.375 212 K HA 0.503 4.822 4.320 -0.002 0.000 0.249 212 K C -2.737 173.865 176.600 0.004 0.000 0.942 212 K CA -1.954 54.335 56.287 0.004 0.000 0.806 212 K CB 2.916 35.415 32.500 -0.002 0.000 1.227 212 K HN -0.017 nan 8.250 nan 0.000 0.430 213 P HA 0.105 nan 4.420 nan 0.000 0.271 213 P C -0.731 176.560 177.300 -0.015 0.000 1.218 213 P CA -0.401 62.697 63.100 -0.003 0.000 0.780 213 P CB 0.852 32.549 31.700 -0.005 0.000 0.901 214 V N 4.366 124.265 119.914 -0.026 0.000 2.525 214 V HA 0.367 4.486 4.120 -0.002 0.000 0.299 214 V C -0.392 175.645 176.094 -0.096 0.000 1.034 214 V CA -0.912 61.359 62.300 -0.049 0.000 0.863 214 V CB 1.324 33.122 31.823 -0.040 0.000 0.999 214 V HN 0.382 nan 8.190 nan 0.000 0.423 215 R N 6.908 127.348 120.500 -0.101 0.000 2.210 215 R HA 0.535 4.874 4.340 -0.002 0.000 0.338 215 R C -0.523 175.642 176.300 -0.225 0.000 1.062 215 R CA -0.171 55.843 56.100 -0.144 0.000 0.902 215 R CB 0.839 31.090 30.300 -0.082 0.000 1.050 215 R HN 0.648 nan 8.270 nan 0.000 0.461 216 I N 2.207 122.508 120.570 -0.447 0.000 2.365 216 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 216 I C 0.233 176.017 176.117 -0.555 0.000 1.004 216 I CA -0.454 60.474 61.300 -0.620 0.000 1.311 216 I CB 1.673 38.997 38.000 -1.126 0.000 1.401 216 I HN 0.579 nan 8.210 nan 0.000 0.491 217 A N 6.394 129.046 122.820 -0.279 0.000 2.310 217 A HA 0.395 4.714 4.320 -0.002 0.000 0.304 217 A C -1.184 176.438 177.584 0.063 0.000 1.231 217 A CA -0.366 51.617 52.037 -0.090 0.000 0.799 217 A CB 0.453 19.424 19.000 -0.047 0.000 1.162 217 A HN 0.589 nan 8.150 nan 0.000 0.486 218 Y N 3.232 123.571 120.300 0.065 0.000 2.676 218 Y HA 0.536 5.085 4.550 -0.002 0.000 0.338 218 Y C 0.353 176.360 175.900 0.179 0.000 1.057 218 Y CA -1.332 56.873 58.100 0.176 0.000 1.314 218 Y CB 0.152 38.872 38.460 0.433 0.000 1.164 218 Y HN 0.790 nan 8.280 nan 0.000 0.509 219 A N 4.408 127.225 122.820 -0.005 0.000 2.309 219 A HA 0.357 4.676 4.320 -0.002 0.000 0.298 219 A C -0.093 177.400 177.584 -0.152 0.000 1.165 219 A CA -0.623 51.400 52.037 -0.024 0.000 0.821 219 A CB 0.272 19.349 19.000 0.128 0.000 1.102 219 A HN 0.702 nan 8.150 nan 0.000 0.500 220 D N 1.027 121.362 120.400 -0.108 0.000 2.384 220 D HA 0.298 4.937 4.640 -0.002 0.000 0.244 220 D C 0.415 176.714 176.300 -0.002 0.000 1.251 220 D CA 0.295 54.218 54.000 -0.128 0.000 0.961 220 D CB 0.670 41.422 40.800 -0.079 0.000 1.116 220 D HN 0.417 nan 8.370 nan 0.000 0.484 221 S N 0.298 115.943 115.700 -0.092 0.000 2.558 221 S HA 0.092 4.561 4.470 -0.002 0.000 0.288 221 S C 0.799 175.377 174.600 -0.036 0.000 1.318 221 S CA -0.126 58.017 58.200 -0.095 0.000 1.056 221 S CB 0.340 63.212 63.200 -0.547 0.000 0.853 221 S HN 0.372 nan 8.310 nan 0.000 0.505 222 L N 1.749 123.035 121.223 0.105 0.000 3.122 222 L HA 0.157 4.496 4.340 -0.002 0.000 0.274 222 L C 0.751 177.834 176.870 0.354 0.000 1.222 222 L CA -0.180 54.759 54.840 0.165 0.000 1.028 222 L CB 0.212 42.321 42.059 0.084 0.000 1.386 222 L HN 0.662 nan 8.230 nan 0.000 0.578 223 S N -0.055 115.810 115.700 0.275 0.000 2.603 223 S HA 0.765 5.234 4.470 -0.002 0.000 0.268 223 S C 0.021 174.780 174.600 0.265 0.000 1.317 223 S CA -0.281 58.075 58.200 0.260 0.000 1.012 223 S CB 2.305 65.615 63.200 0.183 0.000 0.926 223 S HN 0.159 nan 8.310 nan 0.000 0.539 227 G N 1.232 110.053 108.800 0.035 0.000 2.168 227 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.263 227 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.263 227 G C 0.075 175.054 174.900 0.131 0.000 0.977 227 G CA 0.165 45.325 45.100 0.100 0.000 0.659 227 G HN 0.533 nan 8.290 nan 0.000 0.533 228 Y N 0.620 120.810 120.300 -0.182 0.000 2.497 228 Y HA 0.355 4.904 4.550 -0.001 0.000 0.334 228 Y C 1.067 176.885 175.900 -0.136 0.000 1.199 228 Y CA -1.022 56.918 58.100 -0.267 0.000 1.425 228 Y CB 0.531 38.707 38.460 -0.474 0.000 1.291 228 Y HN 0.404 nan 8.280 nan 0.000 0.562 229 Q N 3.494 123.351 119.800 0.096 0.000 2.296 229 Q HA 0.182 4.521 4.340 -0.002 0.000 0.263 229 Q C -0.229 175.804 176.000 0.055 0.000 1.026 229 Q CA -0.032 55.801 55.803 0.051 0.000 0.912 229 Q CB 0.393 29.160 28.738 0.050 0.000 1.198 229 Q HN 0.877 nan 8.270 nan 0.000 0.407 230 L N 2.523 123.737 121.223 -0.016 0.000 2.189 230 L HA 0.142 4.481 4.340 -0.002 0.000 0.199 230 L C 1.097 177.967 176.870 0.000 0.000 1.074 230 L CA 0.351 55.169 54.840 -0.036 0.000 0.783 230 L CB -0.047 41.889 42.059 -0.205 0.000 0.955 230 L HN 0.646 nan 8.230 nan 0.000 0.460 231 Q N 0.208 120.000 119.800 -0.014 0.000 2.243 231 Q HA 0.340 4.679 4.340 -0.002 0.000 0.252 231 Q C 0.479 176.492 176.000 0.021 0.000 0.909 231 Q CA 0.340 56.149 55.803 0.011 0.000 0.922 231 Q CB 1.410 30.146 28.738 -0.003 0.000 1.215 231 Q HN 0.365 nan 8.270 nan 0.000 0.427 232 G N 3.393 112.215 108.800 0.036 0.000 2.249 232 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.273 232 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.273 232 G C -0.140 174.777 174.900 0.029 0.000 1.036 232 G CA 0.385 45.504 45.100 0.032 0.000 0.824 232 G HN 0.663 nan 8.290 nan 0.000 0.504 233 N N 0.718 119.443 118.700 0.042 0.000 2.401 233 N HA 0.273 5.012 4.740 -0.002 0.000 0.255 233 N C -0.316 175.213 175.510 0.032 0.000 1.110 233 N CA -1.680 51.395 53.050 0.042 0.000 0.949 233 N CB 1.426 39.960 38.487 0.080 0.000 1.110 233 N HN 0.125 nan 8.380 nan 0.000 0.490 234 P HA -0.064 nan 4.420 nan 0.000 0.221 234 P C 0.829 178.112 177.300 -0.027 0.000 1.150 234 P CA 0.827 63.920 63.100 -0.012 0.000 0.800 234 P CB 0.521 32.209 31.700 -0.019 0.000 0.787 235 R N -1.935 118.542 120.500 -0.038 0.000 2.240 235 R HA 0.033 4.372 4.340 -0.002 0.000 0.203 235 R C 0.292 176.571 176.300 -0.034 0.000 1.011 235 R CA 0.544 56.598 56.100 -0.077 0.000 1.007 235 R CB -0.471 29.742 30.300 -0.145 0.000 0.911 235 R HN 0.256 nan 8.270 nan 0.000 0.468 236 Y N 0.199 120.436 120.300 -0.105 0.000 2.542 236 Y HA 0.315 4.864 4.550 -0.001 0.000 0.316 236 Y C -2.226 173.656 175.900 -0.030 0.000 1.107 236 Y CA -3.511 54.552 58.100 -0.062 0.000 1.233 236 Y CB 1.238 39.690 38.460 -0.014 0.000 1.111 236 Y HN -0.119 nan 8.280 nan 0.000 0.613 237 P HA -0.125 nan 4.420 nan 0.000 0.216 237 P C 0.645 178.028 177.300 0.139 0.000 1.150 237 P CA 1.804 64.912 63.100 0.013 0.000 0.837 237 P CB 0.303 31.871 31.700 -0.220 0.000 0.786 238 H N -1.688 117.519 119.070 0.228 0.000 2.524 238 H HA 0.209 4.765 4.556 -0.001 0.000 0.299 238 H C 1.631 176.995 175.328 0.061 0.000 1.074 238 H CA -0.531 55.609 56.048 0.153 0.000 1.115 238 H CB -0.922 28.935 29.762 0.159 0.000 1.522 238 H HN 0.098 nan 8.280 nan 0.000 0.543 239 L N 0.183 121.356 121.223 -0.084 0.000 1.990 239 L HA -0.217 4.122 4.340 -0.002 0.000 0.213 239 L C 1.780 178.630 176.870 -0.033 0.000 1.072 239 L CA 1.616 56.118 54.840 -0.563 0.000 0.755 239 L CB -0.211 41.518 42.059 -0.550 0.000 0.889 239 L HN 0.187 nan 8.230 nan 0.000 0.432 240 I N -0.316 120.311 120.570 0.096 0.000 2.179 240 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 240 I C 2.470 178.641 176.117 0.090 0.000 1.088 240 I CA 1.589 63.005 61.300 0.193 0.000 1.357 240 I CB -0.446 37.678 38.000 0.207 0.000 1.051 240 I HN 0.336 nan 8.210 nan 0.000 0.409 241 E N 0.699 120.941 120.200 0.070 0.000 2.085 241 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 241 E C 1.732 178.321 176.600 -0.017 0.000 0.994 241 E CA 1.507 57.921 56.400 0.024 0.000 0.801 241 E CB -0.087 29.618 29.700 0.007 0.000 0.743 241 E HN 0.451 nan 8.360 nan 0.000 0.453 242 D N -0.224 120.177 120.400 0.001 0.000 2.097 242 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 242 D C 1.711 177.860 176.300 -0.251 0.000 0.984 242 D CA 0.986 54.953 54.000 -0.055 0.000 0.826 242 D CB -0.363 40.469 40.800 0.053 0.000 0.973 242 D HN 0.200 nan 8.370 nan 0.000 0.460 243 Y N 1.233 121.267 120.300 -0.443 0.000 2.128 243 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 243 Y C 2.536 177.732 175.900 -1.174 0.000 1.154 243 Y CA 1.310 58.854 58.100 -0.927 0.000 1.149 243 Y CB 0.051 37.760 38.460 -1.252 0.000 0.976 243 Y HN -0.098 nan 8.280 nan 0.000 0.505 244 R N -0.006 120.224 120.500 -0.451 0.000 2.083 244 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 244 R C 2.231 178.451 176.300 -0.134 0.000 1.137 244 R CA 1.480 57.480 56.100 -0.167 0.000 0.951 244 R CB -0.569 29.738 30.300 0.010 0.000 0.851 244 R HN 0.401 nan 8.270 nan 0.000 0.434 245 R N 0.112 120.524 120.500 -0.146 0.000 2.092 245 R HA -0.017 4.322 4.340 -0.002 0.000 0.231 245 R C 2.421 178.642 176.300 -0.132 0.000 1.119 245 R CA 1.358 57.402 56.100 -0.094 0.000 0.970 245 R CB -0.128 30.134 30.300 -0.063 0.000 0.864 245 R HN 0.134 nan 8.270 nan 0.000 0.440 246 S N 0.551 116.087 115.700 -0.275 0.000 2.383 246 S HA -0.092 4.377 4.470 -0.002 0.000 0.227 246 S C 1.547 176.033 174.600 -0.190 0.000 1.026 246 S CA 1.107 59.139 58.200 -0.280 0.000 0.981 246 S CB -0.221 62.720 63.200 -0.433 0.000 0.818 246 S HN 0.158 nan 8.310 nan 0.000 0.472 247 F N 2.143 122.022 119.950 -0.119 0.000 2.095 247 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 247 F C 2.624 178.375 175.800 -0.083 0.000 1.104 247 F CA 0.434 58.362 58.000 -0.121 0.000 1.232 247 F CB -1.416 37.511 39.000 -0.120 0.000 0.987 247 F HN 0.189 nan 8.300 nan 0.000 0.475 248 A N -0.461 122.427 122.820 0.114 0.000 1.902 248 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 248 A C 2.291 179.890 177.584 0.026 0.000 1.181 248 A CA 2.288 54.359 52.037 0.056 0.000 0.623 248 A CB -1.359 17.663 19.000 0.036 0.000 0.818 248 A HN 0.370 nan 8.150 nan 0.000 0.443 249 T N -0.219 114.339 114.554 0.006 0.000 2.652 249 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 249 T C 1.903 176.598 174.700 -0.009 0.000 1.039 249 T CA 1.754 63.854 62.100 0.000 0.000 1.153 249 T CB -0.496 68.371 68.868 -0.002 0.000 0.863 249 T HN 0.161 nan 8.240 nan 0.000 0.428 250 V N 1.183 121.100 119.914 0.005 0.000 2.295 250 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 250 V C 2.593 178.705 176.094 0.030 0.000 1.049 250 V CA 1.735 64.050 62.300 0.025 0.000 1.024 250 V CB -0.600 31.258 31.823 0.059 0.000 0.648 250 V HN 0.341 nan 8.190 nan 0.000 0.447 251 R N -0.198 120.321 120.500 0.032 0.000 2.117 251 R HA -0.094 4.245 4.340 -0.002 0.000 0.243 251 R C 1.137 177.445 176.300 0.012 0.000 1.143 251 R CA 1.253 57.369 56.100 0.026 0.000 0.968 251 R CB -0.191 30.124 30.300 0.025 0.000 0.863 251 R HN 0.581 nan 8.270 nan 0.000 0.444 255 P HA 0.065 nan 4.420 nan 0.000 0.264 255 P C -0.665 176.603 177.300 -0.053 0.000 1.229 255 P CA -0.007 63.072 63.100 -0.035 0.000 0.780 255 P CB 0.633 32.330 31.700 -0.005 0.000 0.808 256 c N 4.734 123.310 118.600 -0.041 0.000 3.384 256 c HA 0.160 4.729 4.570 -0.002 0.000 0.294 256 c C 1.087 175.162 174.090 -0.026 0.000 1.062 256 c CA -0.481 55.824 56.329 -0.039 0.000 1.325 256 c CB -0.494 42.006 42.510 -0.016 0.000 1.793 256 c HN 0.526 nan 8.230 nan 0.000 0.563 257 D N 1.219 121.595 120.400 -0.040 0.000 2.162 257 D HA 0.064 4.703 4.640 -0.002 0.000 0.203 257 D C 0.580 176.876 176.300 -0.006 0.000 0.967 257 D CA 1.320 55.304 54.000 -0.026 0.000 0.840 257 D CB 0.546 41.325 40.800 -0.035 0.000 0.972 257 D HN 0.409 nan 8.370 nan 0.000 0.482 258 V N 2.094 122.002 119.914 -0.011 0.000 2.409 258 V HA 0.206 4.325 4.120 -0.002 0.000 0.290 258 V C -0.537 175.595 176.094 0.064 0.000 1.017 258 V CA -0.926 61.412 62.300 0.062 0.000 0.841 258 V CB 2.225 34.096 31.823 0.080 0.000 1.003 258 V HN -0.051 nan 8.190 nan 0.000 0.426 259 L N 6.998 128.306 121.223 0.143 0.000 2.305 259 L HA 0.695 5.034 4.340 -0.002 0.000 0.281 259 L C -0.797 176.204 176.870 0.219 0.000 1.085 259 L CA 0.489 55.407 54.840 0.129 0.000 0.813 259 L CB 0.930 43.046 42.059 0.094 0.000 1.157 259 L HN 0.550 nan 8.230 nan 0.000 0.436 260 L N 3.964 125.241 121.223 0.089 0.000 2.354 260 L HA 0.785 5.124 4.340 -0.002 0.000 0.264 260 L C -0.305 176.635 176.870 0.117 0.000 1.008 260 L CA -0.475 54.364 54.840 -0.003 0.000 0.819 260 L CB 2.479 44.485 42.059 -0.089 0.000 1.339 260 L HN 0.771 nan 8.230 nan 0.000 0.420 261 T N -2.323 112.258 114.554 0.045 0.000 2.906 261 T HA 0.461 4.810 4.350 -0.002 0.000 0.295 261 T C -2.477 172.285 174.700 0.104 0.000 1.061 261 T CA -1.959 60.117 62.100 -0.041 0.000 1.000 261 T CB 2.175 70.896 68.868 -0.246 0.000 1.103 261 T HN 0.190 nan 8.240 nan 0.000 0.486 262 P HA -0.088 nan 4.420 nan 0.000 0.215 262 P C 0.233 177.451 177.300 -0.137 0.000 1.153 262 P CA 1.149 64.197 63.100 -0.086 0.000 0.853 262 P CB -0.035 31.327 31.700 -0.564 0.000 0.788 263 H N -1.086 117.991 119.070 0.011 0.000 2.597 263 H HA 0.145 4.700 4.556 -0.002 0.000 0.303 263 H C -1.444 173.846 175.328 -0.062 0.000 1.057 263 H CA -1.889 54.126 56.048 -0.056 0.000 1.261 263 H CB 1.072 30.799 29.762 -0.057 0.000 1.397 263 H HN 0.113 nan 8.280 nan 0.000 0.461 264 P HA -0.134 nan 4.420 nan 0.000 0.219 264 P C 1.649 178.929 177.300 -0.034 0.000 1.146 264 P CA 1.027 64.037 63.100 -0.150 0.000 0.808 264 P CB 0.071 31.425 31.700 -0.576 0.000 0.779 265 G N 0.684 109.490 108.800 0.011 0.000 2.450 265 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 265 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 265 G C 1.770 176.709 174.900 0.065 0.000 1.130 265 G CA 0.903 46.032 45.100 0.048 0.000 0.760 265 G HN 0.376 nan 8.290 nan 0.000 0.557 266 A N 0.883 123.746 122.820 0.071 0.000 1.969 266 A HA 0.077 4.396 4.320 -0.002 0.000 0.218 266 A C 2.437 180.021 177.584 0.001 0.000 1.169 266 A CA 2.154 54.247 52.037 0.092 0.000 0.635 266 A CB -0.292 18.785 19.000 0.129 0.000 0.810 266 A HN 0.746 nan 8.150 nan 0.000 0.445 267 S N -1.963 113.704 115.700 -0.055 0.000 2.568 267 S HA 0.222 4.691 4.470 -0.002 0.000 0.232 267 S C 0.461 175.114 174.600 0.087 0.000 0.975 267 S CA 0.283 58.473 58.200 -0.016 0.000 0.949 267 S CB -0.282 62.923 63.200 0.009 0.000 0.829 267 S HN 0.511 nan 8.310 nan 0.000 0.479 268 N N 0.237 118.971 118.700 0.056 0.000 2.754 268 N HA -0.144 4.595 4.740 -0.002 0.000 0.248 268 N C -1.196 174.278 175.510 -0.060 0.000 1.093 268 N CA 0.585 53.634 53.050 -0.002 0.000 0.699 268 N CB -2.021 36.445 38.487 -0.035 0.000 1.016 268 N HN 0.711 nan 8.380 nan 0.000 0.552 269 W N 0.336 121.542 121.300 -0.156 0.000 2.313 269 W HA 0.386 5.045 4.660 -0.001 0.000 0.328 269 W C 0.540 176.903 176.519 -0.260 0.000 1.197 269 W CA -0.126 57.090 57.345 -0.216 0.000 1.235 269 W CB 0.763 30.009 29.460 -0.355 0.000 1.158 269 W HN 0.058 nan 8.180 nan 0.000 0.578 270 D N 2.237 122.667 120.400 0.051 0.000 2.438 270 D HA 0.097 4.737 4.640 -0.002 0.000 0.257 270 D C 0.276 176.692 176.300 0.194 0.000 1.148 270 D CA -0.509 53.519 54.000 0.047 0.000 0.902 270 D CB 0.228 41.045 40.800 0.029 0.000 1.062 270 D HN 0.229 nan 8.370 nan 0.000 0.518 271 Y N 1.608 122.035 120.300 0.212 0.000 2.403 271 Y HA -0.001 4.548 4.550 -0.002 0.000 0.291 271 Y C 2.291 178.270 175.900 0.133 0.000 1.143 271 Y CA 0.853 59.065 58.100 0.186 0.000 1.257 271 Y CB -0.611 37.926 38.460 0.130 0.000 0.984 271 Y HN 0.517 nan 8.280 nan 0.000 0.550 272 A N -0.583 122.385 122.820 0.246 0.000 2.206 272 A HA 0.301 4.621 4.320 -0.002 0.000 0.211 272 A C 2.115 179.775 177.584 0.128 0.000 1.158 272 A CA 0.845 52.980 52.037 0.162 0.000 0.761 272 A CB -0.631 18.442 19.000 0.122 0.000 0.801 272 A HN 0.254 nan 8.150 nan 0.000 0.473 273 A N -1.188 121.713 122.820 0.136 0.000 2.337 273 A HA 0.481 4.800 4.320 -0.002 0.000 0.227 273 A C 1.660 179.300 177.584 0.094 0.000 1.259 273 A CA 1.042 53.134 52.037 0.092 0.000 0.870 273 A CB -1.067 17.970 19.000 0.061 0.000 0.927 273 A HN 1.703 nan 8.150 nan 0.000 0.497 274 G N 0.136 109.012 108.800 0.126 0.000 2.660 274 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.321 274 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.321 274 G C 1.543 176.504 174.900 0.101 0.000 1.246 274 G CA 1.349 46.516 45.100 0.112 0.000 1.000 274 G HN 1.500 nan 8.290 nan 0.000 0.550 275 A N -0.365 122.493 122.820 0.063 0.000 2.024 275 A HA -0.010 4.309 4.320 -0.002 0.000 0.220 275 A C 2.282 179.879 177.584 0.021 0.000 1.164 275 A CA 2.260 54.320 52.037 0.039 0.000 0.643 275 A CB -0.284 18.729 19.000 0.021 0.000 0.806 275 A HN 0.604 nan 8.150 nan 0.000 0.451 276 R N -0.931 119.579 120.500 0.017 0.000 2.388 276 R HA 0.312 4.651 4.340 -0.002 0.000 0.247 276 R C 1.927 178.196 176.300 -0.051 0.000 0.931 276 R CA 0.457 56.541 56.100 -0.027 0.000 1.082 276 R CB -0.105 30.180 30.300 -0.025 0.000 1.135 276 R HN 0.476 nan 8.270 nan 0.000 0.525 277 A N 1.272 124.112 122.820 0.033 0.000 1.948 277 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 277 A C 1.310 178.715 177.584 -0.299 0.000 1.177 277 A CA 1.787 53.886 52.037 0.103 0.000 0.636 277 A CB -0.353 18.929 19.000 0.470 0.000 0.815 277 A HN 0.393 nan 8.150 nan 0.000 0.449 286 K N 0.809 121.038 120.400 -0.284 0.000 2.438 286 K HA 0.595 4.914 4.320 -0.002 0.000 0.205 286 K C 0.472 176.928 176.600 -0.240 0.000 1.033 286 K CA 0.468 56.630 56.287 -0.207 0.000 1.089 286 K CB 1.325 33.736 32.500 -0.148 0.000 0.857 286 K HN 0.480 nan 8.250 nan 0.000 0.522 287 A N 1.395 123.985 122.820 -0.385 0.000 2.483 287 A HA 0.211 4.530 4.320 -0.002 0.000 0.238 287 A C 0.139 177.639 177.584 -0.139 0.000 1.070 287 A CA -0.225 51.594 52.037 -0.363 0.000 0.770 287 A CB 0.108 18.739 19.000 -0.614 0.000 1.008 287 A HN 0.271 nan 8.150 nan 0.000 0.497 288 L N 1.451 122.647 121.223 -0.044 0.000 2.436 288 L HA 0.292 4.631 4.340 -0.002 0.000 0.265 288 L C 1.417 178.310 176.870 0.040 0.000 1.168 288 L CA -0.409 54.440 54.840 0.015 0.000 0.815 288 L CB 0.708 42.809 42.059 0.070 0.000 1.109 288 L HN 0.945 nan 8.230 nan 0.000 0.462 289 T N -2.719 111.862 114.554 0.045 0.000 2.828 289 T HA 0.054 4.403 4.350 -0.002 0.000 0.290 289 T C 1.225 175.988 174.700 0.105 0.000 1.019 289 T CA -0.854 61.279 62.100 0.055 0.000 1.031 289 T CB 0.957 69.846 68.868 0.034 0.000 1.001 289 T HN 0.653 nan 8.240 nan 0.000 0.531 290 c N 0.721 119.381 118.600 0.100 0.000 2.413 290 c HA -0.034 4.535 4.570 -0.002 0.000 0.276 290 c C 2.839 177.010 174.090 0.134 0.000 1.248 290 c CA 1.015 57.433 56.329 0.149 0.000 1.742 290 c CB -1.216 41.347 42.510 0.089 0.000 2.017 290 c HN 1.111 nan 8.230 nan 0.000 0.481 291 K N 1.000 121.444 120.400 0.073 0.000 2.026 291 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 291 K C 2.140 178.764 176.600 0.040 0.000 1.048 291 K CA 1.715 58.027 56.287 0.042 0.000 0.929 291 K CB -0.324 32.189 32.500 0.022 0.000 0.713 291 K HN 0.409 nan 8.250 nan 0.000 0.439 292 A N 0.374 123.230 122.820 0.060 0.000 1.933 292 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 292 A C 2.062 179.704 177.584 0.096 0.000 1.175 292 A CA 1.433 53.503 52.037 0.056 0.000 0.628 292 A CB -0.858 18.174 19.000 0.053 0.000 0.814 292 A HN 0.611 nan 8.150 nan 0.000 0.444 293 Y N 0.773 121.079 120.300 0.010 0.000 2.145 293 Y HA -0.067 4.482 4.550 -0.002 0.000 0.286 293 Y C 2.600 178.508 175.900 0.013 0.000 1.145 293 Y CA 1.132 59.245 58.100 0.022 0.000 1.148 293 Y CB -0.831 37.656 38.460 0.045 0.000 0.981 293 Y HN 0.286 nan 8.280 nan 0.000 0.507 294 A N 0.189 122.902 122.820 -0.179 0.000 1.902 294 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 294 A C 1.959 179.377 177.584 -0.278 0.000 1.181 294 A CA 1.927 53.809 52.037 -0.258 0.000 0.623 294 A CB -0.867 18.090 19.000 -0.070 0.000 0.818 294 A HN 0.522 nan 8.150 nan 0.000 0.443 295 D N 0.140 120.441 120.400 -0.165 0.000 2.117 295 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 295 D C 2.241 178.428 176.300 -0.189 0.000 0.987 295 D CA 1.598 55.498 54.000 -0.168 0.000 0.829 295 D CB -0.468 40.282 40.800 -0.084 0.000 0.961 295 D HN 0.415 nan 8.370 nan 0.000 0.460 296 A N 0.945 123.688 122.820 -0.129 0.000 1.902 296 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 296 A C 2.300 179.796 177.584 -0.145 0.000 1.181 296 A CA 2.199 54.180 52.037 -0.092 0.000 0.623 296 A CB -0.719 18.277 19.000 -0.007 0.000 0.818 296 A HN 0.234 nan 8.150 nan 0.000 0.443 297 A N -0.400 122.282 122.820 -0.231 0.000 1.930 297 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 297 A C 1.992 179.318 177.584 -0.430 0.000 1.175 297 A CA 1.839 53.737 52.037 -0.231 0.000 0.627 297 A CB -0.486 18.363 19.000 -0.251 0.000 0.815 297 A HN 0.667 nan 8.150 nan 0.000 0.443 298 E N -0.300 119.381 120.200 -0.864 0.000 2.106 298 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 298 E C 2.153 178.534 176.600 -0.365 0.000 0.984 298 E CA 1.288 57.008 56.400 -1.132 0.000 0.806 298 E CB -0.158 28.878 29.700 -1.107 0.000 0.750 298 E HN 0.743 nan 8.360 nan 0.000 0.458 299 Q N 0.164 119.819 119.800 -0.243 0.000 2.020 299 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 299 Q C 2.195 178.158 176.000 -0.063 0.000 0.982 299 Q CA 1.639 57.374 55.803 -0.114 0.000 0.838 299 Q CB -0.150 28.532 28.738 -0.092 0.000 0.899 299 Q HN -0.005 nan 8.270 nan 0.000 0.423 300 K N 0.787 121.154 120.400 -0.056 0.000 2.032 300 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 300 K C 1.659 178.262 176.600 0.005 0.000 1.048 300 K CA 1.338 57.615 56.287 -0.017 0.000 0.927 300 K CB -0.577 31.927 32.500 0.006 0.000 0.712 300 K HN 0.130 nan 8.250 nan 0.000 0.441 301 F N 1.582 121.463 119.950 -0.114 0.000 2.095 301 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 301 F C 1.612 177.363 175.800 -0.082 0.000 1.104 301 F CA 2.121 60.069 58.000 -0.087 0.000 1.232 301 F CB -0.311 38.711 39.000 0.037 0.000 0.987 301 F HN 0.153 nan 8.300 nan 0.000 0.475 302 D N -0.043 120.397 120.400 0.066 0.000 2.149 302 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 302 D C 2.458 178.700 176.300 -0.096 0.000 0.990 302 D CA 1.462 55.456 54.000 -0.010 0.000 0.839 302 D CB -1.049 39.762 40.800 0.018 0.000 0.948 302 D HN 0.456 nan 8.370 nan 0.000 0.460 303 G N 0.395 109.142 108.800 -0.087 0.000 2.402 303 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 303 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 303 G C 1.476 176.300 174.900 -0.127 0.000 1.162 303 G CA 0.627 45.675 45.100 -0.087 0.000 0.777 303 G HN 0.294 nan 8.290 nan 0.000 0.539 304 Q N -0.649 119.040 119.800 -0.185 0.000 2.084 304 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 304 Q C 2.437 178.270 176.000 -0.279 0.000 0.978 304 Q CA 1.082 56.746 55.803 -0.231 0.000 0.844 304 Q CB -0.185 28.374 28.738 -0.298 0.000 0.898 304 Q HN 0.398 nan 8.270 nan 0.000 0.426 305 L N 0.467 121.464 121.223 -0.377 0.000 2.056 305 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 305 L C 2.186 178.955 176.870 -0.168 0.000 1.078 305 L CA 2.131 56.780 54.840 -0.320 0.000 0.749 305 L CB -0.876 40.971 42.059 -0.354 0.000 0.901 305 L HN 0.228 nan 8.230 nan 0.000 0.433 306 A N -0.540 122.201 122.820 -0.132 0.000 1.902 306 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 306 A C 2.465 180.005 177.584 -0.074 0.000 1.181 306 A CA 2.057 54.045 52.037 -0.081 0.000 0.623 306 A CB -0.651 18.311 19.000 -0.063 0.000 0.818 306 A HN 0.500 nan 8.150 nan 0.000 0.443 307 K N -0.254 120.096 120.400 -0.084 0.000 2.026 307 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 307 K C 2.124 178.685 176.600 -0.064 0.000 1.048 307 K CA 1.760 58.007 56.287 -0.067 0.000 0.929 307 K CB -0.206 32.254 32.500 -0.068 0.000 0.713 307 K HN 0.645 nan 8.250 nan 0.000 0.439 308 E N -0.359 119.790 120.200 -0.085 0.000 2.077 308 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 308 E C 1.584 178.151 176.600 -0.055 0.000 0.989 308 E CA 1.813 58.169 56.400 -0.073 0.000 0.800 308 E CB -0.006 29.635 29.700 -0.100 0.000 0.746 308 E HN 0.292 nan 8.360 nan 0.000 0.452 309 T N 0.610 115.129 114.554 -0.059 0.000 2.708 309 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 309 T C 1.863 176.545 174.700 -0.031 0.000 1.037 309 T CA 1.374 63.449 62.100 -0.041 0.000 1.146 309 T CB -0.338 68.505 68.868 -0.041 0.000 0.865 309 T HN 0.366 nan 8.240 nan 0.000 0.435 310 A N 1.406 124.207 122.820 -0.033 0.000 1.902 310 A HA 0.256 4.575 4.320 -0.002 0.000 0.217 310 A C 1.673 179.244 177.584 -0.021 0.000 1.181 310 A CA 1.360 53.382 52.037 -0.025 0.000 0.623 310 A CB -1.217 17.768 19.000 -0.026 0.000 0.818 310 A HN 0.527 nan 8.150 nan 0.000 0.443 311 G N 0.000 108.786 108.800 -0.024 0.000 5.446 311 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 311 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 311 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925