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 2uue_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.421 32.600 -0.298 0.000 1.302 2 E N 0.288 120.460 120.200 -0.047 0.000 2.338 2 E HA 0.071 4.421 4.350 -0.001 0.000 0.197 2 E C 0.977 177.506 176.600 -0.119 0.000 1.007 2 E CA 1.119 57.480 56.400 -0.065 0.000 0.849 2 E CB -0.323 29.340 29.700 -0.062 0.000 0.774 2 E HN 0.479 nan 8.360 nan 0.000 0.506 3 N N -0.190 118.374 118.700 -0.227 0.000 2.398 3 N HA 0.045 4.784 4.740 -0.001 0.000 0.188 3 N C -0.696 174.458 175.510 -0.594 0.000 1.122 3 N CA 0.295 53.093 53.050 -0.419 0.000 0.866 3 N CB 0.252 38.421 38.487 -0.530 0.000 0.970 3 N HN 0.087 nan 8.380 nan 0.000 0.462 4 F N 0.710 120.610 119.950 -0.083 0.000 2.443 4 F HA 0.333 4.860 4.527 -0.001 0.000 0.335 4 F C 0.617 176.371 175.800 -0.076 0.000 1.104 4 F CA -1.137 56.818 58.000 -0.076 0.000 1.013 4 F CB 1.423 40.370 39.000 -0.089 0.000 1.136 4 F HN -0.196 nan 8.300 nan 0.000 0.470 5 Q N 3.530 123.399 119.800 0.114 0.000 2.333 5 Q HA 0.342 4.681 4.340 -0.001 0.000 0.265 5 Q C -1.162 174.861 176.000 0.039 0.000 0.989 5 Q CA -0.697 55.131 55.803 0.041 0.000 0.842 5 Q CB 1.200 29.940 28.738 0.003 0.000 1.262 5 Q HN 0.503 nan 8.270 nan 0.000 0.451 6 K N 2.752 123.145 120.400 -0.012 0.000 2.451 6 K HA 0.074 4.393 4.320 -0.001 0.000 0.280 6 K C -0.045 176.545 176.600 -0.016 0.000 1.020 6 K CA -0.052 56.204 56.287 -0.051 0.000 1.008 6 K CB 1.010 33.383 32.500 -0.211 0.000 0.917 6 K HN 0.574 nan 8.250 nan 0.000 0.478 7 V N 2.230 122.155 119.914 0.019 0.000 2.721 7 V HA -0.026 4.093 4.120 -0.001 0.000 0.236 7 V C 0.182 176.310 176.094 0.057 0.000 1.116 7 V CA 0.868 63.175 62.300 0.012 0.000 1.148 7 V CB 0.053 31.852 31.823 -0.040 0.000 0.886 7 V HN 0.936 nan 8.190 nan 0.000 0.490 8 E N -0.404 119.866 120.200 0.117 0.000 2.390 8 E HA 0.366 4.715 4.350 -0.001 0.000 0.280 8 E C -1.174 175.566 176.600 0.233 0.000 0.992 8 E CA -0.886 55.608 56.400 0.157 0.000 0.790 8 E CB 1.967 31.709 29.700 0.071 0.000 1.248 8 E HN 0.088 nan 8.360 nan 0.000 0.447 9 K N 2.108 122.611 120.400 0.172 0.000 2.412 9 K HA 0.162 4.481 4.320 -0.001 0.000 0.281 9 K C 0.678 177.228 176.600 -0.082 0.000 1.027 9 K CA 0.042 56.244 56.287 -0.143 0.000 0.989 9 K CB 0.376 32.767 32.500 -0.182 0.000 0.935 9 K HN 0.660 nan 8.250 nan 0.000 0.475 10 I N 0.281 120.783 120.570 -0.114 0.000 4.147 10 I HA 0.424 4.593 4.170 -0.001 0.000 0.329 10 I C 0.400 176.478 176.117 -0.065 0.000 1.424 10 I CA -0.452 60.828 61.300 -0.033 0.000 1.127 10 I CB 0.657 38.696 38.000 0.065 0.000 1.128 10 I HN 0.734 nan 8.210 nan 0.000 0.417 11 G N 1.279 110.005 108.800 -0.123 0.000 2.362 11 G HA2 0.140 4.099 3.960 -0.001 0.000 0.288 11 G HA3 0.140 4.099 3.960 -0.001 0.000 0.288 11 G C -1.928 172.905 174.900 -0.112 0.000 1.305 11 G CA -0.767 44.272 45.100 -0.102 0.000 0.910 11 G HN 0.165 nan 8.290 nan 0.000 0.518 12 E N -0.777 119.376 120.200 -0.077 0.000 2.214 12 E HA 0.628 4.977 4.350 -0.001 0.000 0.274 12 E C 0.961 177.523 176.600 -0.062 0.000 0.977 12 E CA 0.414 56.781 56.400 -0.055 0.000 0.827 12 E CB 1.664 31.340 29.700 -0.040 0.000 1.130 12 E HN 0.738 nan 8.360 nan 0.000 0.394 13 G N 0.294 109.063 108.800 -0.052 0.000 2.600 13 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.225 13 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.225 13 G C 0.660 175.422 174.900 -0.231 0.000 1.623 13 G CA 0.655 45.688 45.100 -0.113 0.000 0.903 13 G HN 0.558 nan 8.290 nan 0.000 0.574 14 T N -1.939 112.319 114.554 -0.492 0.000 2.975 14 T HA 0.319 4.668 4.350 -0.001 0.000 0.261 14 T C 1.045 175.422 174.700 -0.538 0.000 0.984 14 T CA 0.725 62.456 62.100 -0.616 0.000 0.911 14 T CB 0.032 68.448 68.868 -0.753 0.000 1.127 14 T HN 0.640 nan 8.240 nan 0.000 0.514 15 Y N 0.028 120.327 120.300 -0.001 0.000 3.297 15 Y HA 0.623 5.172 4.550 -0.001 0.000 0.165 15 Y C 1.404 177.299 175.900 -0.009 0.000 0.957 15 Y CA -0.897 57.202 58.100 -0.002 0.000 1.825 15 Y CB -0.217 38.246 38.460 0.005 0.000 1.403 15 Y HN 0.145 nan 8.280 nan 0.000 0.297 16 G N 1.652 110.824 108.800 0.620 0.000 2.531 16 G HA2 0.516 4.475 3.960 -0.001 0.000 0.253 16 G HA3 0.516 4.475 3.960 -0.001 0.000 0.253 16 G C -0.898 174.094 174.900 0.153 0.000 1.439 16 G CA -0.271 44.963 45.100 0.223 0.000 1.056 16 G HN 0.104 nan 8.290 nan 0.000 0.555 17 V N -0.877 119.081 119.914 0.075 0.000 2.769 17 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 17 V C -0.277 175.793 176.094 -0.039 0.000 1.058 17 V CA -0.663 61.621 62.300 -0.027 0.000 0.952 17 V CB 1.693 33.469 31.823 -0.077 0.000 1.019 17 V HN 0.445 nan 8.190 nan 0.000 0.445 18 V N 2.850 122.663 119.914 -0.168 0.000 2.487 18 V HA 0.540 4.659 4.120 -0.001 0.000 0.298 18 V C -1.282 174.653 176.094 -0.265 0.000 1.028 18 V CA -0.688 61.556 62.300 -0.094 0.000 0.860 18 V CB 1.355 33.167 31.823 -0.018 0.000 0.991 18 V HN 0.754 nan 8.190 nan 0.000 0.427 19 Y N 2.038 122.388 120.300 0.083 0.000 2.409 19 Y HA 0.480 5.029 4.550 -0.001 0.000 0.343 19 Y C 0.324 176.257 175.900 0.054 0.000 0.973 19 Y CA -0.811 57.326 58.100 0.061 0.000 1.064 19 Y CB 1.973 40.465 38.460 0.053 0.000 1.207 19 Y HN 0.533 nan 8.280 nan 0.000 0.452 20 K N 2.200 122.699 120.400 0.165 0.000 2.350 20 K HA 0.683 5.003 4.320 -0.001 0.000 0.279 20 K C -0.940 175.660 176.600 -0.000 0.000 1.027 20 K CA -0.001 56.273 56.287 -0.020 0.000 0.969 20 K CB 0.351 32.724 32.500 -0.212 0.000 0.954 20 K HN 0.819 nan 8.250 nan 0.000 0.474 21 A N 4.129 126.925 122.820 -0.041 0.000 2.606 21 A HA 0.542 4.861 4.320 -0.001 0.000 0.293 21 A C -1.478 176.141 177.584 0.058 0.000 1.082 21 A CA -1.101 50.958 52.037 0.035 0.000 0.685 21 A CB 1.259 20.299 19.000 0.067 0.000 1.284 21 A HN 0.839 nan 8.150 nan 0.000 0.408 22 R N 1.627 122.190 120.500 0.106 0.000 2.637 22 R HA 0.469 4.808 4.340 -0.001 0.000 0.291 22 R C -0.887 175.507 176.300 0.156 0.000 0.963 22 R CA -0.920 55.242 56.100 0.103 0.000 0.901 22 R CB 1.230 31.540 30.300 0.016 0.000 1.160 22 R HN 0.656 nan 8.270 nan 0.000 0.457 23 N N 2.062 120.819 118.700 0.094 0.000 2.452 23 N HA -0.003 4.736 4.740 -0.001 0.000 0.266 23 N C 0.151 175.564 175.510 -0.162 0.000 1.175 23 N CA 0.166 53.099 53.050 -0.194 0.000 0.945 23 N CB 1.071 39.466 38.487 -0.153 0.000 1.063 23 N HN 0.559 nan 8.380 nan 0.000 0.472 24 K N 2.978 123.247 120.400 -0.218 0.000 2.211 24 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 24 K C 1.456 177.983 176.600 -0.122 0.000 1.050 24 K CA 0.970 57.174 56.287 -0.138 0.000 0.945 24 K CB 0.284 32.700 32.500 -0.138 0.000 0.732 24 K HN 0.527 nan 8.250 nan 0.000 0.451 25 L N -0.278 120.852 121.223 -0.155 0.000 2.202 25 L HA -0.042 4.297 4.340 -0.001 0.000 0.205 25 L C 2.343 179.164 176.870 -0.081 0.000 1.083 25 L CA 1.158 55.930 54.840 -0.112 0.000 0.790 25 L CB -0.155 41.829 42.059 -0.125 0.000 0.942 25 L HN 0.253 nan 8.230 nan 0.000 0.452 26 T N -5.008 109.497 114.554 -0.082 0.000 2.990 26 T HA 0.292 4.641 4.350 -0.001 0.000 0.250 26 T C 1.500 176.184 174.700 -0.026 0.000 1.041 26 T CA 0.565 62.637 62.100 -0.046 0.000 1.010 26 T CB 0.959 69.806 68.868 -0.035 0.000 1.003 26 T HN 0.372 nan 8.240 nan 0.000 0.499 27 G N 1.472 110.254 108.800 -0.031 0.000 2.225 27 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 27 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 27 G C -0.086 174.825 174.900 0.018 0.000 0.988 27 G CA 0.239 45.334 45.100 -0.008 0.000 0.625 27 G HN 0.868 nan 8.290 nan 0.000 0.527 28 E N 0.781 121.002 120.200 0.035 0.000 2.415 28 E HA 0.364 4.713 4.350 -0.001 0.000 0.263 28 E C 0.451 177.107 176.600 0.095 0.000 0.995 28 E CA -0.277 56.168 56.400 0.074 0.000 0.915 28 E CB 0.582 30.340 29.700 0.096 0.000 0.951 28 E HN 0.197 nan 8.360 nan 0.000 0.449 29 V N 5.903 125.867 119.914 0.083 0.000 2.498 29 V HA 0.240 4.359 4.120 -0.001 0.000 0.279 29 V C 0.269 176.443 176.094 0.133 0.000 1.048 29 V CA -0.280 62.044 62.300 0.041 0.000 0.967 29 V CB 0.759 32.544 31.823 -0.063 0.000 0.988 29 V HN 0.545 nan 8.190 nan 0.000 0.473 30 V N 2.027 122.007 119.914 0.110 0.000 3.102 30 V HA 1.010 5.129 4.120 -0.001 0.000 0.312 30 V C -0.116 176.096 176.094 0.196 0.000 1.135 30 V CA -1.104 61.304 62.300 0.179 0.000 1.022 30 V CB 1.985 33.870 31.823 0.103 0.000 1.056 30 V HN 0.990 nan 8.190 nan 0.000 0.436 31 A N 2.975 125.973 122.820 0.295 0.000 2.260 31 A HA 0.811 5.131 4.320 -0.001 0.000 0.314 31 A C -0.553 177.180 177.584 0.248 0.000 1.257 31 A CA -0.560 51.655 52.037 0.297 0.000 0.871 31 A CB 0.329 19.517 19.000 0.313 0.000 1.166 31 A HN 0.932 nan 8.150 nan 0.000 0.522 32 L N 3.032 124.369 121.223 0.191 0.000 2.265 32 L HA 0.371 4.710 4.340 -0.001 0.000 0.289 32 L C 0.375 177.401 176.870 0.261 0.000 1.033 32 L CA -0.314 54.629 54.840 0.172 0.000 0.814 32 L CB 1.374 43.501 42.059 0.113 0.000 1.203 32 L HN 0.705 nan 8.230 nan 0.000 0.423 33 K N 4.990 125.560 120.400 0.283 0.000 2.253 33 K HA 0.259 4.578 4.320 -0.001 0.000 0.277 33 K C -0.609 176.075 176.600 0.140 0.000 1.053 33 K CA -0.549 55.891 56.287 0.255 0.000 0.892 33 K CB 0.954 33.693 32.500 0.399 0.000 1.102 33 K HN 0.377 nan 8.250 nan 0.000 0.469 34 K N 5.847 126.285 120.400 0.063 0.000 2.265 34 K HA 0.292 4.611 4.320 -0.001 0.000 0.267 34 K C -1.000 175.490 176.600 -0.183 0.000 0.994 34 K CA -0.653 55.525 56.287 -0.181 0.000 0.860 34 K CB 0.724 33.144 32.500 -0.133 0.000 1.099 34 K HN 0.490 nan 8.250 nan 0.000 0.448 35 I N 4.084 124.475 120.570 -0.298 0.000 2.412 35 I HA 0.344 4.513 4.170 -0.001 0.000 0.296 35 I C 0.335 176.297 176.117 -0.258 0.000 0.987 35 I CA -0.690 60.417 61.300 -0.322 0.000 1.180 35 I CB 1.584 39.319 38.000 -0.441 0.000 1.340 35 I HN 0.362 nan 8.210 nan 0.000 0.455 36 R N 6.366 126.756 120.500 -0.183 0.000 2.308 36 R HA 0.476 4.815 4.340 -0.001 0.000 0.305 36 R C -0.874 175.362 176.300 -0.106 0.000 1.053 36 R CA -0.459 55.567 56.100 -0.124 0.000 0.957 36 R CB 0.682 30.940 30.300 -0.071 0.000 1.022 36 R HN 0.550 nan 8.270 nan 0.000 0.461 37 L N 3.091 124.264 121.223 -0.082 0.000 2.784 37 L HA 0.203 4.543 4.340 -0.001 0.000 0.241 37 L C -0.734 176.114 176.870 -0.036 0.000 1.352 37 L CA -0.969 53.837 54.840 -0.056 0.000 0.911 37 L CB 0.257 42.288 42.059 -0.048 0.000 1.227 37 L HN 0.561 nan 8.230 nan 0.000 0.501 38 D N -0.639 119.742 120.400 -0.030 0.000 2.982 38 D HA -0.153 4.486 4.640 -0.001 0.000 0.222 38 D C 0.978 177.268 176.300 -0.016 0.000 1.124 38 D CA 0.487 54.476 54.000 -0.019 0.000 0.810 38 D CB 0.410 41.202 40.800 -0.014 0.000 1.152 38 D HN 0.255 nan 8.370 nan 0.000 0.538 39 T N 0.392 114.938 114.554 -0.014 0.000 4.058 39 T HA 0.243 4.592 4.350 -0.001 0.000 0.252 39 T C 0.411 175.106 174.700 -0.008 0.000 1.264 39 T CA -0.220 61.873 62.100 -0.013 0.000 1.094 39 T CB -0.454 68.405 68.868 -0.015 0.000 1.316 39 T HN 0.584 nan 8.240 nan 0.000 0.872 40 E N 0.083 120.279 120.200 -0.006 0.000 2.330 40 E HA 0.047 4.396 4.350 -0.001 0.000 0.204 40 E C 1.187 177.787 176.600 -0.001 0.000 1.024 40 E CA 0.775 57.173 56.400 -0.003 0.000 1.545 40 E CB -0.123 29.575 29.700 -0.003 0.000 3.224 40 E HN 0.565 nan 8.360 nan 0.000 1.075 41 T N -0.702 113.851 114.554 -0.002 0.000 5.220 41 T HA 0.182 4.531 4.350 -0.001 0.000 0.259 41 T C 1.013 175.715 174.700 0.004 0.000 0.811 41 T CA 0.527 62.628 62.100 0.002 0.000 1.845 41 T CB -0.311 68.558 68.868 0.001 0.000 1.646 41 T HN -0.086 nan 8.240 nan 0.000 0.298 42 E N 0.752 120.955 120.200 0.006 0.000 2.526 42 E HA 0.363 4.712 4.350 -0.001 0.000 0.208 42 E C 1.102 177.708 176.600 0.010 0.000 0.997 42 E CA 0.506 56.913 56.400 0.010 0.000 0.961 42 E CB 0.235 29.946 29.700 0.017 0.000 1.030 42 E HN 0.885 nan 8.360 nan 0.000 0.483 43 G N 0.673 109.475 108.800 0.003 0.000 2.542 43 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.235 43 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.235 43 G C -0.116 174.783 174.900 -0.003 0.000 1.286 43 G CA -0.326 44.775 45.100 0.003 0.000 0.904 43 G HN 0.056 nan 8.290 nan 0.000 0.577 44 V N 3.743 123.662 119.914 0.009 0.000 2.493 44 V HA 0.329 4.448 4.120 -0.001 0.000 0.292 44 V C -1.018 175.082 176.094 0.009 0.000 1.016 44 V CA -0.010 62.290 62.300 0.000 0.000 1.097 44 V CB 0.514 32.352 31.823 0.025 0.000 0.947 44 V HN 0.694 nan 8.190 nan 0.000 0.479 45 P HA 0.092 nan 4.420 nan 0.000 0.268 45 P C 1.015 178.379 177.300 0.108 0.000 1.205 45 P CA -0.035 63.105 63.100 0.067 0.000 0.771 45 P CB 0.774 32.539 31.700 0.107 0.000 0.858 46 S N 1.404 117.171 115.700 0.111 0.000 2.400 46 S HA -0.205 4.265 4.470 -0.001 0.000 0.232 46 S C 1.675 176.358 174.600 0.138 0.000 1.025 46 S CA 1.975 60.239 58.200 0.106 0.000 0.993 46 S CB -1.800 61.451 63.200 0.086 0.000 0.808 46 S HN 0.645 nan 8.310 nan 0.000 0.478 47 T N -0.056 114.617 114.554 0.197 0.000 2.788 47 T HA 0.135 4.484 4.350 -0.001 0.000 0.268 47 T C 1.982 176.834 174.700 0.253 0.000 1.044 47 T CA 1.167 63.384 62.100 0.195 0.000 1.139 47 T CB -0.890 68.055 68.868 0.128 0.000 0.867 47 T HN 0.610 nan 8.240 nan 0.000 0.454 48 A N 1.721 124.727 122.820 0.309 0.000 1.897 48 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 48 A C 2.393 180.043 177.584 0.111 0.000 1.181 48 A CA 0.924 53.084 52.037 0.206 0.000 0.620 48 A CB -0.594 18.454 19.000 0.081 0.000 0.821 48 A HN 0.441 nan 8.150 nan 0.000 0.443 49 I N 0.075 120.698 120.570 0.088 0.000 2.163 49 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 49 I C 2.583 178.739 176.117 0.065 0.000 1.085 49 I CA 1.686 63.019 61.300 0.056 0.000 1.347 49 I CB -1.288 36.745 38.000 0.055 0.000 1.044 49 I HN 0.358 nan 8.210 nan 0.000 0.408 50 R N 0.290 120.844 120.500 0.089 0.000 2.075 50 R HA -0.180 4.159 4.340 -0.001 0.000 0.232 50 R C 2.237 178.603 176.300 0.111 0.000 1.126 50 R CA 1.431 57.588 56.100 0.094 0.000 0.963 50 R CB -0.284 30.075 30.300 0.098 0.000 0.858 50 R HN 0.434 nan 8.270 nan 0.000 0.435 51 E N 0.859 121.142 120.200 0.137 0.000 2.106 51 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 51 E C 1.772 178.432 176.600 0.100 0.000 0.984 51 E CA 1.075 57.579 56.400 0.174 0.000 0.806 51 E CB 0.047 29.889 29.700 0.237 0.000 0.750 51 E HN 0.278 nan 8.360 nan 0.000 0.458 52 I N 0.801 121.408 120.570 0.062 0.000 2.277 52 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 52 I C 2.623 178.731 176.117 -0.015 0.000 1.094 52 I CA 1.090 62.388 61.300 -0.003 0.000 1.393 52 I CB -0.263 37.716 38.000 -0.035 0.000 1.078 52 I HN 0.193 nan 8.210 nan 0.000 0.417 53 S N 1.293 116.995 115.700 0.004 0.000 2.399 53 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 53 S C 1.940 176.541 174.600 0.000 0.000 1.022 53 S CA 0.985 59.185 58.200 -0.000 0.000 0.983 53 S CB -0.749 62.458 63.200 0.012 0.000 0.803 53 S HN 0.385 nan 8.310 nan 0.000 0.480 54 L N -0.264 120.967 121.223 0.014 0.000 2.127 54 L HA 0.125 4.464 4.340 -0.001 0.000 0.203 54 L C 2.497 179.318 176.870 -0.081 0.000 1.080 54 L CA 0.395 55.239 54.840 0.006 0.000 0.768 54 L CB -0.540 41.569 42.059 0.084 0.000 0.924 54 L HN 0.268 nan 8.230 nan 0.000 0.444 55 L N 0.988 122.133 121.223 -0.129 0.000 2.131 55 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 55 L C 2.539 179.339 176.870 -0.117 0.000 1.092 55 L CA 1.746 56.461 54.840 -0.210 0.000 0.759 55 L CB -0.799 41.176 42.059 -0.141 0.000 0.903 55 L HN 0.333 nan 8.230 nan 0.000 0.435 56 K N -0.863 119.491 120.400 -0.076 0.000 2.439 56 K HA -0.114 4.205 4.320 -0.001 0.000 0.197 56 K C 1.376 177.953 176.600 -0.039 0.000 1.041 56 K CA 1.155 57.407 56.287 -0.058 0.000 0.970 56 K CB -0.081 32.386 32.500 -0.055 0.000 0.773 56 K HN 0.390 nan 8.250 nan 0.000 0.479 57 E N 0.584 120.763 120.200 -0.036 0.000 2.318 57 E HA 0.088 4.437 4.350 -0.001 0.000 0.193 57 E C -0.092 176.500 176.600 -0.013 0.000 0.998 57 E CA 0.086 56.477 56.400 -0.016 0.000 0.859 57 E CB 0.269 29.966 29.700 -0.004 0.000 0.812 57 E HN 0.275 nan 8.360 nan 0.000 0.492 58 L N 2.433 123.639 121.223 -0.027 0.000 2.272 58 L HA 0.247 4.587 4.340 -0.001 0.000 0.284 58 L C -0.135 176.743 176.870 0.013 0.000 1.045 58 L CA -0.318 54.555 54.840 0.055 0.000 0.842 58 L CB 0.602 42.643 42.059 -0.029 0.000 1.224 58 L HN -0.001 nan 8.230 nan 0.000 0.430 59 N N 3.343 122.059 118.700 0.027 0.000 2.558 59 N HA 0.263 5.002 4.740 -0.001 0.000 0.242 59 N C -1.379 173.922 175.510 -0.349 0.000 0.979 59 N CA -0.446 52.538 53.050 -0.111 0.000 0.931 59 N CB 0.776 39.225 38.487 -0.064 0.000 1.122 59 N HN 0.620 nan 8.380 nan 0.000 0.508 60 H N 2.835 121.625 119.070 -0.466 0.000 3.038 60 H HA 0.327 4.882 4.556 -0.001 0.000 0.362 60 H C -2.117 173.017 175.328 -0.324 0.000 1.167 60 H CA -1.094 54.582 56.048 -0.621 0.000 1.197 60 H CB 2.102 31.297 29.762 -0.945 0.000 1.840 60 H HN 0.294 nan 8.280 nan 0.000 0.540 61 P HA -0.094 nan 4.420 nan 0.000 0.217 61 P C -0.230 177.001 177.300 -0.114 0.000 1.148 61 P CA 1.459 64.356 63.100 -0.337 0.000 0.828 61 P CB 0.203 31.658 31.700 -0.408 0.000 0.783 62 N N -1.254 117.520 118.700 0.123 0.000 2.279 62 N HA 0.217 4.956 4.740 -0.001 0.000 0.226 62 N C -0.205 175.362 175.510 0.094 0.000 1.126 62 N CA -0.031 53.093 53.050 0.122 0.000 0.846 62 N CB 0.139 38.696 38.487 0.117 0.000 1.050 62 N HN 0.144 nan 8.380 nan 0.000 0.502 63 I N 0.463 121.079 120.570 0.077 0.000 2.466 63 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 63 I C -0.141 175.986 176.117 0.016 0.000 1.026 63 I CA -1.183 60.153 61.300 0.060 0.000 1.078 63 I CB 2.176 40.191 38.000 0.025 0.000 1.249 63 I HN -0.175 nan 8.210 nan 0.000 0.429 64 V N 6.889 126.829 119.914 0.044 0.000 2.644 64 V HA -0.069 4.051 4.120 -0.001 0.000 0.305 64 V C 0.442 176.584 176.094 0.080 0.000 1.053 64 V CA 0.551 62.879 62.300 0.047 0.000 1.186 64 V CB 0.658 32.499 31.823 0.031 0.000 0.895 64 V HN 0.697 nan 8.190 nan 0.000 0.490 65 K N 5.432 125.889 120.400 0.096 0.000 2.276 65 K HA 0.346 4.665 4.320 -0.001 0.000 0.285 65 K C -0.599 176.085 176.600 0.141 0.000 1.062 65 K CA -0.680 55.651 56.287 0.073 0.000 0.918 65 K CB 0.883 33.407 32.500 0.039 0.000 1.055 65 K HN 0.646 nan 8.250 nan 0.000 0.477 66 L N 6.573 127.822 121.223 0.043 0.000 2.325 66 L HA 0.144 4.484 4.340 -0.001 0.000 0.284 66 L C 0.266 177.059 176.870 -0.128 0.000 1.089 66 L CA 0.405 55.153 54.840 -0.153 0.000 0.836 66 L CB 0.473 42.400 42.059 -0.220 0.000 1.184 66 L HN 0.803 nan 8.230 nan 0.000 0.444 67 L N 2.855 124.000 121.223 -0.130 0.000 2.202 67 L HA 0.288 4.627 4.340 -0.001 0.000 0.205 67 L C 0.188 177.015 176.870 -0.072 0.000 1.083 67 L CA 0.435 55.240 54.840 -0.058 0.000 0.790 67 L CB -0.103 41.956 42.059 0.000 0.000 0.942 67 L HN 0.654 nan 8.230 nan 0.000 0.452 68 D N -2.132 118.191 120.400 -0.128 0.000 2.653 68 D HA 0.387 5.027 4.640 -0.001 0.000 0.258 68 D C -1.531 174.693 176.300 -0.126 0.000 1.252 68 D CA -0.236 53.712 54.000 -0.086 0.000 0.777 68 D CB 2.504 43.296 40.800 -0.013 0.000 1.339 68 D HN -0.331 nan 8.370 nan 0.000 0.422 69 V N 2.331 122.199 119.914 -0.078 0.000 2.483 69 V HA 0.537 4.657 4.120 -0.001 0.000 0.297 69 V C -0.192 175.911 176.094 0.015 0.000 1.027 69 V CA -0.576 61.684 62.300 -0.066 0.000 0.855 69 V CB 1.474 33.229 31.823 -0.113 0.000 0.995 69 V HN 0.438 nan 8.190 nan 0.000 0.424 70 I N 4.395 125.015 120.570 0.082 0.000 2.362 70 I HA 0.446 4.615 4.170 -0.001 0.000 0.289 70 I C -0.560 175.709 176.117 0.254 0.000 0.994 70 I CA -0.405 60.979 61.300 0.140 0.000 1.158 70 I CB 1.262 39.309 38.000 0.078 0.000 1.315 70 I HN 0.617 nan 8.210 nan 0.000 0.451 71 H N 5.006 124.123 119.070 0.080 0.000 2.541 71 H HA 0.336 4.892 4.556 -0.001 0.000 0.246 71 H C -0.256 175.106 175.328 0.057 0.000 1.341 71 H CA -0.659 55.423 56.048 0.058 0.000 1.469 71 H CB 0.516 30.294 29.762 0.028 0.000 1.472 71 H HN 0.681 nan 8.280 nan 0.000 0.503 72 T N -0.802 113.793 114.554 0.068 0.000 2.849 72 T HA 0.195 4.545 4.350 -0.001 0.000 0.276 72 T C 1.397 176.038 174.700 -0.098 0.000 0.971 72 T CA -0.527 61.569 62.100 -0.008 0.000 0.949 72 T CB 1.385 70.296 68.868 0.070 0.000 1.093 72 T HN 0.570 nan 8.240 nan 0.000 0.545 73 E N 0.756 120.912 120.200 -0.073 0.000 2.049 73 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 73 E C 1.362 177.933 176.600 -0.048 0.000 1.007 73 E CA 2.131 58.488 56.400 -0.072 0.000 0.809 73 E CB -0.168 29.507 29.700 -0.043 0.000 0.749 73 E HN 0.827 nan 8.360 nan 0.000 0.450 74 N N -0.462 118.228 118.700 -0.017 0.000 2.236 74 N HA 0.139 4.878 4.740 -0.001 0.000 0.196 74 N C -0.457 175.038 175.510 -0.024 0.000 1.114 74 N CA 0.124 53.165 53.050 -0.016 0.000 0.859 74 N CB 0.763 39.247 38.487 -0.005 0.000 0.982 74 N HN -0.105 nan 8.380 nan 0.000 0.493 75 K N -0.147 120.248 120.400 -0.009 0.000 2.551 75 K HA 0.485 4.804 4.320 -0.001 0.000 0.269 75 K C -2.196 174.393 176.600 -0.019 0.000 0.949 75 K CA -0.870 55.378 56.287 -0.066 0.000 0.849 75 K CB 2.258 34.727 32.500 -0.052 0.000 1.411 75 K HN -0.028 nan 8.250 nan 0.000 0.432 76 L N 2.589 123.725 121.223 -0.146 0.000 2.439 76 L HA 0.510 4.849 4.340 -0.001 0.000 0.270 76 L C -2.082 174.703 176.870 -0.142 0.000 0.972 76 L CA -0.268 54.571 54.840 -0.001 0.000 0.836 76 L CB 1.140 43.208 42.059 0.015 0.000 1.255 76 L HN 0.534 nan 8.230 nan 0.000 0.404 77 Y N 5.126 125.425 120.300 -0.001 0.000 2.364 77 Y HA 0.599 5.148 4.550 -0.001 0.000 0.340 77 Y C -0.370 175.486 175.900 -0.074 0.000 0.975 77 Y CA -0.799 57.285 58.100 -0.027 0.000 1.089 77 Y CB 1.842 40.273 38.460 -0.048 0.000 1.192 77 Y HN 0.377 nan 8.280 nan 0.000 0.454 78 L N 4.589 125.837 121.223 0.042 0.000 2.289 78 L HA 0.512 4.851 4.340 -0.001 0.000 0.285 78 L C -0.665 176.076 176.870 -0.215 0.000 1.049 78 L CA -1.025 53.715 54.840 -0.167 0.000 0.804 78 L CB 1.125 43.036 42.059 -0.247 0.000 1.195 78 L HN 0.332 nan 8.230 nan 0.000 0.428 79 V N 4.140 123.860 119.914 -0.323 0.000 2.328 79 V HA 0.386 4.506 4.120 -0.001 0.000 0.278 79 V C -0.171 175.767 176.094 -0.261 0.000 1.021 79 V CA -0.281 61.879 62.300 -0.233 0.000 0.838 79 V CB 0.962 32.654 31.823 -0.219 0.000 0.999 79 V HN 0.406 nan 8.190 nan 0.000 0.447 80 F N 2.283 122.241 119.950 0.013 0.000 2.483 80 F HA 0.463 4.990 4.527 -0.001 0.000 0.329 80 F C 0.915 176.752 175.800 0.063 0.000 1.064 80 F CA -0.955 57.065 58.000 0.034 0.000 0.986 80 F CB 1.148 40.174 39.000 0.043 0.000 1.218 80 F HN 0.623 nan 8.300 nan 0.000 0.484 81 E N 1.320 121.679 120.200 0.264 0.000 2.437 81 E HA -0.007 4.342 4.350 -0.001 0.000 0.263 81 E C -1.323 175.413 176.600 0.226 0.000 1.030 81 E CA -0.246 56.276 56.400 0.203 0.000 0.934 81 E CB 0.677 30.453 29.700 0.127 0.000 0.943 81 E HN 0.539 nan 8.360 nan 0.000 0.444 82 F N 3.069 123.066 119.950 0.078 0.000 2.408 82 F HA 0.444 4.970 4.527 -0.001 0.000 0.344 82 F C -1.282 174.542 175.800 0.040 0.000 1.112 82 F CA -0.864 57.170 58.000 0.057 0.000 1.096 82 F CB 0.732 39.768 39.000 0.060 0.000 1.129 82 F HN 0.386 nan 8.300 nan 0.000 0.486 83 L N 5.443 126.152 121.223 -0.856 0.000 2.354 83 L HA 0.314 4.654 4.340 -0.001 0.000 0.269 83 L C 0.820 177.081 176.870 -1.016 0.000 1.005 83 L CA -0.597 53.835 54.840 -0.680 0.000 0.819 83 L CB 1.672 43.528 42.059 -0.337 0.000 1.311 83 L HN 0.730 nan 8.230 nan 0.000 0.423 84 H N 0.930 119.645 119.070 -0.593 0.000 2.289 84 H HA -0.126 4.430 4.556 -0.001 0.000 0.296 84 H C 0.162 175.345 175.328 -0.242 0.000 1.091 84 H CA 2.347 58.195 56.048 -0.334 0.000 1.274 84 H CB 0.432 30.116 29.762 -0.131 0.000 1.364 84 H HN 0.644 nan 8.280 nan 0.000 0.490 85 Q N -0.900 118.827 119.800 -0.123 0.000 2.854 85 Q HA 0.206 4.545 4.340 -0.001 0.000 0.328 85 Q C -1.548 174.394 176.000 -0.096 0.000 0.808 85 Q CA -0.655 55.086 55.803 -0.103 0.000 0.817 85 Q CB 1.307 30.054 28.738 0.016 0.000 1.377 85 Q HN 0.282 nan 8.270 nan 0.000 0.497 86 D N -0.271 120.095 120.400 -0.056 0.000 2.387 86 D HA 0.240 4.879 4.640 -0.001 0.000 0.255 86 D C 0.562 176.869 176.300 0.012 0.000 1.081 86 D CA -0.867 53.099 54.000 -0.058 0.000 0.994 86 D CB 0.938 41.701 40.800 -0.062 0.000 1.127 86 D HN 0.557 nan 8.370 nan 0.000 0.513 87 L N -0.499 120.719 121.223 -0.008 0.000 2.093 87 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 87 L C 2.051 179.001 176.870 0.133 0.000 1.085 87 L CA 1.177 56.065 54.840 0.079 0.000 0.755 87 L CB -0.280 41.782 42.059 0.005 0.000 0.904 87 L HN 0.424 nan 8.230 nan 0.000 0.435 88 K N 0.964 121.402 120.400 0.063 0.000 2.044 88 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 88 K C 2.004 178.652 176.600 0.080 0.000 1.049 88 K CA 1.742 58.069 56.287 0.066 0.000 0.927 88 K CB -0.133 32.388 32.500 0.035 0.000 0.713 88 K HN 0.139 nan 8.250 nan 0.000 0.443 89 K N -0.817 119.637 120.400 0.090 0.000 2.155 89 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 89 K C 1.906 178.594 176.600 0.146 0.000 1.052 89 K CA 0.894 57.237 56.287 0.095 0.000 0.948 89 K CB -0.310 32.243 32.500 0.088 0.000 0.728 89 K HN 0.120 nan 8.250 nan 0.000 0.448 90 F N 0.464 120.436 119.950 0.037 0.000 2.293 90 F HA 0.026 4.552 4.527 -0.001 0.000 0.297 90 F C 1.666 177.503 175.800 0.062 0.000 1.089 90 F CA 1.070 59.104 58.000 0.056 0.000 1.377 90 F CB 0.009 39.057 39.000 0.080 0.000 1.051 90 F HN -0.075 nan 8.300 nan 0.000 0.511 91 M N 0.010 119.576 119.600 -0.057 0.000 2.099 91 M HA -0.196 4.283 4.480 -0.001 0.000 0.262 91 M C 1.791 178.013 176.300 -0.129 0.000 1.067 91 M CA 1.829 57.048 55.300 -0.135 0.000 1.124 91 M CB -0.538 32.066 32.600 0.007 0.000 1.353 91 M HN -0.041 nan 8.290 nan 0.000 0.410 92 D N 0.664 121.036 120.400 -0.047 0.000 2.123 92 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 92 D C 1.881 178.145 176.300 -0.059 0.000 0.992 92 D CA 1.660 55.640 54.000 -0.032 0.000 0.833 92 D CB -0.299 40.505 40.800 0.007 0.000 0.954 92 D HN 0.355 nan 8.370 nan 0.000 0.455 93 A N -0.182 122.595 122.820 -0.071 0.000 2.178 93 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 93 A C 2.191 179.689 177.584 -0.144 0.000 1.157 93 A CA 1.211 53.202 52.037 -0.076 0.000 0.689 93 A CB -0.021 18.964 19.000 -0.024 0.000 0.787 93 A HN 0.109 nan 8.150 nan 0.000 0.465 94 S N -1.477 114.085 115.700 -0.231 0.000 2.559 94 S HA 0.494 4.963 4.470 -0.001 0.000 0.226 94 S C 0.964 175.469 174.600 -0.158 0.000 1.030 94 S CA 0.157 58.193 58.200 -0.273 0.000 0.956 94 S CB 0.060 62.934 63.200 -0.542 0.000 0.900 94 S HN 0.744 nan 8.310 nan 0.000 0.510 95 A N 1.247 123.996 122.820 -0.117 0.000 2.492 95 A HA 0.456 4.775 4.320 -0.001 0.000 0.236 95 A C 1.205 178.754 177.584 -0.057 0.000 1.078 95 A CA 0.585 52.577 52.037 -0.075 0.000 0.773 95 A CB -0.333 18.636 19.000 -0.052 0.000 1.023 95 A HN 1.293 nan 8.150 nan 0.000 0.504 96 L N -0.524 120.671 121.223 -0.046 0.000 4.235 96 L HA -0.226 4.113 4.340 -0.001 0.000 0.385 96 L C 1.010 177.861 176.870 -0.032 0.000 0.733 96 L CA 3.447 58.266 54.840 -0.035 0.000 2.629 96 L CB -1.973 40.069 42.059 -0.027 0.000 1.001 96 L HN 1.133 nan 8.230 nan 0.000 0.662 97 T N -0.923 113.607 114.554 -0.040 0.000 2.964 97 T HA 0.562 4.911 4.350 -0.001 0.000 0.249 97 T C 1.200 175.877 174.700 -0.038 0.000 1.000 97 T CA 1.373 63.455 62.100 -0.031 0.000 0.992 97 T CB -0.112 68.745 68.868 -0.019 0.000 1.087 97 T HN 2.292 nan 8.240 nan 0.000 0.489 98 G N 1.468 110.232 108.800 -0.060 0.000 2.767 98 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.686 98 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.686 98 G C -0.620 174.240 174.900 -0.067 0.000 1.213 98 G CA -0.472 44.592 45.100 -0.059 0.000 0.803 98 G HN 0.608 nan 8.290 nan 0.000 0.603 99 I N 3.655 124.182 120.570 -0.071 0.000 2.618 99 I HA 0.224 4.393 4.170 -0.001 0.000 0.284 99 I C -1.376 174.755 176.117 0.023 0.000 1.146 99 I CA -1.343 59.943 61.300 -0.023 0.000 1.425 99 I CB 0.783 38.812 38.000 0.048 0.000 1.383 99 I HN 0.311 nan 8.210 nan 0.000 0.562 100 P HA 0.017 nan 4.420 nan 0.000 0.268 100 P C 0.647 177.965 177.300 0.031 0.000 1.205 100 P CA -0.427 62.687 63.100 0.024 0.000 0.771 100 P CB 0.563 32.274 31.700 0.018 0.000 0.858 101 L N 4.286 125.533 121.223 0.039 0.000 2.042 101 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 101 L C -0.608 176.290 176.870 0.047 0.000 1.076 101 L CA 2.530 57.414 54.840 0.074 0.000 0.749 101 L CB -2.857 39.252 42.059 0.083 0.000 0.893 101 L HN 0.404 nan 8.230 nan 0.000 0.432 102 P HA -0.159 nan 4.420 nan 0.000 0.218 102 P C 2.015 179.270 177.300 -0.075 0.000 1.148 102 P CA 0.882 63.952 63.100 -0.050 0.000 0.822 102 P CB 0.068 31.735 31.700 -0.055 0.000 0.784 103 L N -0.731 120.434 121.223 -0.097 0.000 2.072 103 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 103 L C 2.216 178.933 176.870 -0.254 0.000 1.079 103 L CA 1.525 56.212 54.840 -0.255 0.000 0.752 103 L CB -1.229 40.679 42.059 -0.252 0.000 0.906 103 L HN -0.140 nan 8.230 nan 0.000 0.436 104 I N -0.288 120.273 120.570 -0.015 0.000 2.151 104 I HA -0.385 3.784 4.170 -0.001 0.000 0.243 104 I C 2.568 178.812 176.117 0.213 0.000 1.080 104 I CA 1.904 63.306 61.300 0.171 0.000 1.339 104 I CB -0.493 37.671 38.000 0.273 0.000 1.039 104 I HN 0.333 nan 8.210 nan 0.000 0.409 105 K N 0.522 121.022 120.400 0.166 0.000 2.057 105 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 105 K C 2.360 179.083 176.600 0.205 0.000 1.050 105 K CA 1.683 58.074 56.287 0.174 0.000 0.935 105 K CB -0.088 32.325 32.500 -0.144 0.000 0.715 105 K HN 0.133 nan 8.250 nan 0.000 0.439 106 S N -0.282 115.465 115.700 0.079 0.000 2.353 106 S HA -0.172 4.297 4.470 -0.001 0.000 0.222 106 S C 1.915 176.678 174.600 0.271 0.000 1.035 106 S CA 1.143 59.412 58.200 0.114 0.000 1.025 106 S CB -0.417 62.776 63.200 -0.013 0.000 0.902 106 S HN 0.402 nan 8.310 nan 0.000 0.440 107 Y N 1.115 121.478 120.300 0.105 0.000 2.128 107 Y HA -0.046 4.503 4.550 -0.001 0.000 0.284 107 Y C 2.343 178.278 175.900 0.057 0.000 1.154 107 Y CA 0.738 58.881 58.100 0.073 0.000 1.149 107 Y CB -1.329 37.182 38.460 0.087 0.000 0.976 107 Y HN 0.303 nan 8.280 nan 0.000 0.505 108 L N -0.906 120.470 121.223 0.255 0.000 2.046 108 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 108 L C 2.256 179.163 176.870 0.061 0.000 1.077 108 L CA 1.400 56.319 54.840 0.130 0.000 0.747 108 L CB -1.112 40.963 42.059 0.028 0.000 0.896 108 L HN 0.114 nan 8.230 nan 0.000 0.432 109 F N 0.402 120.259 119.950 -0.153 0.000 2.069 109 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 109 F C 2.503 178.131 175.800 -0.286 0.000 1.113 109 F CA 2.152 59.802 58.000 -0.583 0.000 1.214 109 F CB -0.562 38.139 39.000 -0.498 0.000 0.978 109 F HN 0.229 nan 8.300 nan 0.000 0.474 110 Q N 0.111 119.850 119.800 -0.102 0.000 2.061 110 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 110 Q C 2.392 178.303 176.000 -0.147 0.000 0.984 110 Q CA 2.148 57.875 55.803 -0.128 0.000 0.846 110 Q CB -0.494 28.261 28.738 0.028 0.000 0.902 110 Q HN 0.474 nan 8.270 nan 0.000 0.421 111 L N 0.278 121.439 121.223 -0.103 0.000 2.042 111 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 111 L C 2.352 179.128 176.870 -0.157 0.000 1.076 111 L CA 0.976 55.748 54.840 -0.114 0.000 0.749 111 L CB -0.426 41.584 42.059 -0.082 0.000 0.893 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 L N -0.853 120.256 121.223 -0.190 0.000 2.083 112 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 112 L C 2.748 179.464 176.870 -0.257 0.000 1.083 112 L CA 1.186 55.904 54.840 -0.204 0.000 0.752 112 L CB -0.420 41.515 42.059 -0.207 0.000 0.899 112 L HN 0.352 nan 8.230 nan 0.000 0.433 113 Q N -0.505 119.086 119.800 -0.348 0.000 2.079 113 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 113 Q C 2.322 178.128 176.000 -0.323 0.000 0.974 113 Q CA 1.414 57.042 55.803 -0.292 0.000 0.840 113 Q CB -0.383 28.193 28.738 -0.270 0.000 0.898 113 Q HN 0.610 nan 8.270 nan 0.000 0.430 114 G N 1.187 109.817 108.800 -0.284 0.000 2.418 114 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 114 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 114 G C 1.424 176.203 174.900 -0.200 0.000 1.158 114 G CA 0.317 45.227 45.100 -0.316 0.000 0.771 114 G HN 0.165 nan 8.290 nan 0.000 0.545 115 L N 0.485 121.587 121.223 -0.201 0.000 2.017 115 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 115 L C 3.401 180.061 176.870 -0.351 0.000 1.073 115 L CA 1.276 55.934 54.840 -0.303 0.000 0.745 115 L CB -0.410 41.460 42.059 -0.315 0.000 0.894 115 L HN 0.347 nan 8.230 nan 0.000 0.432 116 A N -0.618 122.086 122.820 -0.193 0.000 1.940 116 A HA -0.299 4.021 4.320 -0.001 0.000 0.219 116 A C 2.090 179.689 177.584 0.025 0.000 1.176 116 A CA 1.600 53.601 52.037 -0.059 0.000 0.631 116 A CB -0.830 18.153 19.000 -0.028 0.000 0.814 116 A HN 0.445 nan 8.150 nan 0.000 0.446 117 F N 0.065 119.915 119.950 -0.167 0.000 2.146 117 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 117 F C 2.520 178.385 175.800 0.109 0.000 1.096 117 F CA 1.638 59.594 58.000 -0.074 0.000 1.275 117 F CB -0.446 38.302 39.000 -0.420 0.000 1.008 117 F HN 0.310 nan 8.300 nan 0.000 0.480 118 C N -0.312 119.069 119.300 0.135 0.000 2.432 118 C HA -0.203 4.256 4.460 -0.001 0.000 0.277 118 C C 2.688 177.856 174.990 0.297 0.000 1.249 118 C CA 1.535 60.681 59.018 0.213 0.000 1.725 118 C CB -1.643 26.249 27.740 0.252 0.000 2.028 118 C HN 0.523 nan 8.230 nan 0.000 0.477 119 H N 0.515 119.694 119.070 0.181 0.000 2.389 119 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 119 H C 2.371 177.772 175.328 0.121 0.000 1.081 119 H CA 1.439 57.640 56.048 0.255 0.000 1.345 119 H CB -0.038 29.849 29.762 0.208 0.000 1.393 119 H HN 0.585 nan 8.280 nan 0.000 0.520 120 S N 0.095 115.868 115.700 0.122 0.000 2.561 120 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 120 S C 0.785 175.122 174.600 -0.437 0.000 0.977 120 S CA 0.526 58.656 58.200 -0.117 0.000 0.926 120 S CB -0.160 62.961 63.200 -0.132 0.000 0.769 120 S HN 0.468 nan 8.310 nan 0.000 0.533 121 H N 1.657 120.601 119.070 -0.211 0.000 2.487 121 H HA 0.372 4.927 4.556 -0.001 0.000 0.290 121 H C 0.446 175.626 175.328 -0.247 0.000 1.081 121 H CA -0.018 55.882 56.048 -0.247 0.000 1.116 121 H CB 0.183 29.763 29.762 -0.304 0.000 1.560 121 H HN 0.495 nan 8.280 nan 0.000 0.548 122 R N -1.558 118.732 120.500 -0.350 0.000 3.516 122 R HA -0.148 4.192 4.340 -0.001 0.000 0.271 122 R C -1.585 174.409 176.300 -0.510 0.000 1.098 122 R CA 0.570 56.094 56.100 -0.960 0.000 0.732 122 R CB -3.236 26.507 30.300 -0.928 0.000 1.152 122 R HN 0.115 nan 8.270 nan 0.000 0.455 123 V N 1.284 121.264 119.914 0.110 0.000 2.409 123 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 123 V C 0.571 177.015 176.094 0.583 0.000 1.020 123 V CA -0.850 61.651 62.300 0.335 0.000 0.848 123 V CB 1.792 33.796 31.823 0.302 0.000 0.990 123 V HN 0.307 nan 8.190 nan 0.000 0.430 124 L N 4.304 125.826 121.223 0.498 0.000 2.289 124 L HA 0.440 4.779 4.340 -0.001 0.000 0.285 124 L C 1.305 178.272 176.870 0.163 0.000 1.049 124 L CA -0.526 54.486 54.840 0.288 0.000 0.804 124 L CB 1.174 43.278 42.059 0.075 0.000 1.195 124 L HN 0.773 nan 8.230 nan 0.000 0.428 125 H N 4.467 123.551 119.070 0.022 0.000 2.329 125 H HA 0.066 4.621 4.556 -0.001 0.000 0.306 125 H C 1.002 176.201 175.328 -0.214 0.000 1.062 125 H CA 1.306 57.228 56.048 -0.209 0.000 1.364 125 H CB 0.607 30.174 29.762 -0.325 0.000 1.409 125 H HN 0.647 nan 8.280 nan 0.000 0.519 126 R N -0.769 119.782 120.500 0.086 0.000 3.603 126 R HA -0.176 4.164 4.340 -0.001 0.000 0.479 126 R C -0.386 175.940 176.300 0.043 0.000 0.745 126 R CA 1.395 57.465 56.100 -0.050 0.000 1.476 126 R CB -1.551 28.561 30.300 -0.313 0.000 2.147 126 R HN 0.350 nan 8.270 nan 0.000 0.447 127 D N 0.652 121.205 120.400 0.255 0.000 2.895 127 D HA 0.271 4.910 4.640 -0.001 0.000 0.350 127 D C -0.449 175.879 176.300 0.048 0.000 1.389 127 D CA -0.146 53.933 54.000 0.133 0.000 0.812 127 D CB 0.327 41.144 40.800 0.027 0.000 1.164 127 D HN 0.105 nan 8.370 nan 0.000 0.455 128 L N 1.807 122.952 121.223 -0.130 0.000 2.410 128 L HA 0.279 4.618 4.340 -0.001 0.000 0.273 128 L C 0.585 177.259 176.870 -0.328 0.000 1.144 128 L CA 0.381 55.012 54.840 -0.349 0.000 0.863 128 L CB 0.268 42.124 42.059 -0.337 0.000 1.140 128 L HN 0.097 nan 8.230 nan 0.000 0.463 129 K N 2.229 122.389 120.400 -0.400 0.000 2.607 129 K HA 0.397 4.716 4.320 -0.001 0.000 0.287 129 K C -2.842 173.529 176.600 -0.381 0.000 0.996 129 K CA -1.559 54.337 56.287 -0.653 0.000 0.876 129 K CB 1.379 33.559 32.500 -0.533 0.000 1.496 129 K HN -0.093 nan 8.250 nan 0.000 0.415 130 P HA -0.164 nan 4.420 nan 0.000 0.218 130 P C 0.725 177.963 177.300 -0.103 0.000 1.148 130 P CA 1.372 64.389 63.100 -0.138 0.000 0.822 130 P CB 0.146 31.829 31.700 -0.028 0.000 0.784 131 Q N -0.922 118.818 119.800 -0.101 0.000 2.234 131 Q HA -0.118 4.221 4.340 -0.001 0.000 0.206 131 Q C 1.250 177.188 176.000 -0.104 0.000 0.980 131 Q CA 1.125 56.877 55.803 -0.085 0.000 0.869 131 Q CB -0.720 27.970 28.738 -0.080 0.000 0.912 131 Q HN 0.263 nan 8.270 nan 0.000 0.436 132 N N -0.432 118.191 118.700 -0.128 0.000 2.270 132 N HA 0.159 4.898 4.740 -0.001 0.000 0.198 132 N C -0.860 174.570 175.510 -0.132 0.000 1.117 132 N CA 0.236 53.216 53.050 -0.117 0.000 0.845 132 N CB 0.620 39.048 38.487 -0.098 0.000 0.980 132 N HN 0.179 nan 8.380 nan 0.000 0.486 133 L N 1.119 122.254 121.223 -0.147 0.000 2.325 133 L HA 0.512 4.851 4.340 -0.001 0.000 0.281 133 L C -0.504 176.267 176.870 -0.165 0.000 1.004 133 L CA -0.588 54.155 54.840 -0.162 0.000 0.823 133 L CB 1.863 43.812 42.059 -0.182 0.000 1.236 133 L HN -0.268 nan 8.230 nan 0.000 0.415 134 L N 4.988 126.107 121.223 -0.173 0.000 2.325 134 L HA 0.670 5.009 4.340 -0.001 0.000 0.278 134 L C -0.266 176.467 176.870 -0.228 0.000 1.023 134 L CA -0.764 53.965 54.840 -0.185 0.000 0.811 134 L CB 2.063 44.016 42.059 -0.178 0.000 1.249 134 L HN 0.562 nan 8.230 nan 0.000 0.431 135 I N -0.230 120.203 120.570 -0.228 0.000 2.646 135 I HA 0.636 4.806 4.170 -0.001 0.000 0.299 135 I C -0.933 175.081 176.117 -0.172 0.000 1.036 135 I CA -0.664 60.483 61.300 -0.254 0.000 1.074 135 I CB 2.086 39.874 38.000 -0.354 0.000 1.258 135 I HN 0.619 nan 8.210 nan 0.000 0.430 136 N N 1.617 120.234 118.700 -0.138 0.000 2.619 136 N HA 0.356 5.095 4.740 -0.001 0.000 0.294 136 N C 0.570 176.015 175.510 -0.108 0.000 1.279 136 N CA -0.172 52.821 53.050 -0.095 0.000 0.867 136 N CB 0.905 39.351 38.487 -0.068 0.000 1.329 136 N HN 0.746 nan 8.380 nan 0.000 0.557 137 T N -3.341 111.152 114.554 -0.103 0.000 3.035 137 T HA 0.025 4.374 4.350 -0.001 0.000 0.268 137 T C 0.514 175.171 174.700 -0.072 0.000 1.109 137 T CA 0.980 62.998 62.100 -0.136 0.000 1.119 137 T CB -0.359 68.434 68.868 -0.125 0.000 0.900 137 T HN 0.594 nan 8.240 nan 0.000 0.503 138 E N 1.005 121.180 120.200 -0.042 0.000 2.489 138 E HA 0.398 4.747 4.350 -0.001 0.000 0.193 138 E C 1.522 178.117 176.600 -0.007 0.000 1.057 138 E CA 0.427 56.815 56.400 -0.021 0.000 0.866 138 E CB -0.178 29.515 29.700 -0.012 0.000 0.916 138 E HN 0.613 nan 8.360 nan 0.000 0.500 139 G N 0.112 108.915 108.800 0.004 0.000 2.157 139 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.239 139 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.239 139 G C 0.341 175.333 174.900 0.153 0.000 0.982 139 G CA -0.123 45.019 45.100 0.069 0.000 0.650 139 G HN 0.496 nan 8.290 nan 0.000 0.527 140 A N -0.365 122.494 122.820 0.064 0.000 2.340 140 A HA 0.843 5.162 4.320 -0.001 0.000 0.268 140 A C 0.048 177.600 177.584 -0.052 0.000 1.100 140 A CA 0.178 52.232 52.037 0.028 0.000 0.803 140 A CB 0.957 19.945 19.000 -0.021 0.000 1.043 140 A HN 1.417 nan 8.150 nan 0.000 0.488 141 I N 0.413 120.920 120.570 -0.104 0.000 2.730 141 I HA 0.545 4.715 4.170 -0.001 0.000 0.298 141 I C -0.990 175.039 176.117 -0.146 0.000 1.089 141 I CA -0.619 60.523 61.300 -0.263 0.000 1.041 141 I CB 1.890 39.567 38.000 -0.538 0.000 1.235 141 I HN 0.662 nan 8.210 nan 0.000 0.423 142 K N 7.436 127.751 120.400 -0.142 0.000 2.468 142 K HA 0.493 4.812 4.320 -0.001 0.000 0.252 142 K C -1.442 175.126 176.600 -0.053 0.000 0.932 142 K CA -0.819 55.427 56.287 -0.069 0.000 0.794 142 K CB 2.469 34.936 32.500 -0.055 0.000 1.241 142 K HN 0.518 nan 8.250 nan 0.000 0.428 143 L N 2.237 123.470 121.223 0.017 0.000 2.455 143 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 143 L C 0.331 177.349 176.870 0.247 0.000 1.174 143 L CA 0.061 54.952 54.840 0.086 0.000 0.869 143 L CB 0.466 42.635 42.059 0.182 0.000 1.130 143 L HN 0.762 nan 8.230 nan 0.000 0.474 144 A N 1.994 124.924 122.820 0.184 0.000 2.530 144 A HA 0.580 4.899 4.320 -0.001 0.000 0.288 144 A C -0.557 177.171 177.584 0.239 0.000 1.172 144 A CA -0.404 51.767 52.037 0.223 0.000 0.733 144 A CB 1.320 20.300 19.000 -0.032 0.000 1.320 144 A HN 0.712 nan 8.150 nan 0.000 0.419 145 D N -1.537 118.963 120.400 0.167 0.000 3.187 145 D HA -0.141 4.498 4.640 -0.001 0.000 0.244 145 D C -0.776 175.495 176.300 -0.048 0.000 1.114 145 D CA 0.594 54.628 54.000 0.056 0.000 0.920 145 D CB -1.265 39.509 40.800 -0.043 0.000 0.970 145 D HN 0.421 nan 8.370 nan 0.000 0.418 146 F N -0.034 119.848 119.950 -0.113 0.000 2.663 146 F HA 0.349 4.875 4.527 -0.001 0.000 0.299 146 F C 2.223 177.935 175.800 -0.147 0.000 1.143 146 F CA 0.391 58.269 58.000 -0.204 0.000 1.387 146 F CB 0.346 39.309 39.000 -0.062 0.000 1.019 146 F HN 0.326 nan 8.300 nan 0.000 0.523 147 G N -0.344 108.435 108.800 -0.036 0.000 2.448 147 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.218 147 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.218 147 G C 1.446 176.318 174.900 -0.045 0.000 1.135 147 G CA 0.414 45.505 45.100 -0.014 0.000 0.784 147 G HN 0.401 nan 8.290 nan 0.000 0.543 148 L N 0.549 121.686 121.223 -0.143 0.000 2.640 148 L HA 0.409 4.748 4.340 -0.001 0.000 0.230 148 L C 1.612 178.379 176.870 -0.173 0.000 1.123 148 L CA -0.513 54.246 54.840 -0.134 0.000 0.900 148 L CB 0.212 42.167 42.059 -0.173 0.000 1.146 148 L HN 0.180 nan 8.230 nan 0.000 0.484 149 A N 0.845 123.548 122.820 -0.195 0.000 2.448 149 A HA 0.489 4.808 4.320 -0.001 0.000 0.239 149 A C 0.085 177.681 177.584 0.020 0.000 1.080 149 A CA 0.229 52.192 52.037 -0.122 0.000 0.779 149 A CB 0.291 19.283 19.000 -0.013 0.000 1.026 149 A HN 0.201 nan 8.150 nan 0.000 0.499 150 R N -0.477 120.067 120.500 0.074 0.000 2.626 150 R HA 0.562 4.901 4.340 -0.001 0.000 0.274 150 R C -0.733 175.678 176.300 0.184 0.000 1.031 150 R CA -0.297 55.873 56.100 0.117 0.000 0.898 150 R CB 1.810 32.169 30.300 0.099 0.000 1.222 150 R HN 0.939 nan 8.270 nan 0.000 0.455 151 A N 2.641 125.549 122.820 0.147 0.000 2.366 151 A HA 0.423 4.742 4.320 -0.001 0.000 0.272 151 A C 0.162 177.842 177.584 0.160 0.000 1.135 151 A CA -0.300 51.798 52.037 0.102 0.000 0.804 151 A CB -0.381 18.644 19.000 0.042 0.000 1.064 151 A HN 0.638 nan 8.150 nan 0.000 0.499 152 F N 1.535 121.512 119.950 0.045 0.000 2.923 152 F HA 0.482 5.008 4.527 -0.001 0.000 0.314 152 F C 1.124 176.932 175.800 0.014 0.000 1.196 152 F CA -0.499 57.522 58.000 0.035 0.000 1.320 152 F CB -0.246 38.772 39.000 0.030 0.000 0.953 152 F HN 0.469 nan 8.300 nan 0.000 0.505 153 G N 0.473 109.235 108.800 -0.064 0.000 2.448 153 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.219 153 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.219 153 G C 0.324 175.238 174.900 0.022 0.000 1.127 153 G CA 0.842 45.905 45.100 -0.062 0.000 0.766 153 G HN 0.320 nan 8.290 nan 0.000 0.552 154 V N 0.875 120.830 119.914 0.068 0.000 2.680 154 V HA 0.407 4.526 4.120 -0.001 0.000 0.309 154 V C -2.176 173.988 176.094 0.115 0.000 1.052 154 V CA -1.838 60.503 62.300 0.069 0.000 0.908 154 V CB 2.513 34.372 31.823 0.060 0.000 1.001 154 V HN -0.047 nan 8.190 nan 0.000 0.431 155 P HA 0.044 nan 4.420 nan 0.000 0.262 155 P C -0.660 176.766 177.300 0.210 0.000 1.182 155 P CA 0.169 63.275 63.100 0.010 0.000 0.761 155 P CB 0.220 31.654 31.700 -0.442 0.000 0.795 156 V N 5.579 125.672 119.914 0.298 0.000 2.470 156 V HA 0.116 4.236 4.120 -0.001 0.000 0.276 156 V C 1.033 177.464 176.094 0.561 0.000 1.040 156 V CA -0.113 62.425 62.300 0.396 0.000 1.008 156 V CB 0.002 32.026 31.823 0.335 0.000 0.990 156 V HN 0.467 nan 8.190 nan 0.000 0.477 157 R N 2.884 123.663 120.500 0.466 0.000 2.441 157 R HA 0.438 4.777 4.340 -0.001 0.000 0.284 157 R C 0.493 177.024 176.300 0.385 0.000 1.070 157 R CA -0.404 55.867 56.100 0.285 0.000 1.047 157 R CB 0.510 30.886 30.300 0.127 0.000 1.016 157 R HN 0.823 nan 8.270 nan 0.000 0.477 158 T N -0.687 113.951 114.554 0.141 0.000 2.899 158 T HA 0.128 4.477 4.350 -0.001 0.000 0.295 158 T C -0.118 174.763 174.700 0.302 0.000 1.033 158 T CA -0.426 61.785 62.100 0.184 0.000 1.084 158 T CB 0.431 69.153 68.868 -0.244 0.000 0.979 158 T HN 0.435 nan 8.240 nan 0.000 0.532 159 Y N 1.948 122.303 120.300 0.091 0.000 2.518 159 Y HA 0.191 4.741 4.550 -0.001 0.000 0.344 159 Y C 2.343 178.241 175.900 -0.004 0.000 0.982 159 Y CA -0.944 57.204 58.100 0.080 0.000 1.234 159 Y CB 0.552 39.098 38.460 0.142 0.000 1.114 159 Y HN 1.013 nan 8.280 nan 0.000 0.515 160 T N -0.894 113.676 114.554 0.028 0.000 2.567 160 T HA -0.355 3.994 4.350 -0.001 0.000 0.261 160 T C 0.615 175.199 174.700 -0.193 0.000 1.123 160 T CA 1.911 63.919 62.100 -0.152 0.000 1.166 160 T CB -0.481 68.234 68.868 -0.256 0.000 0.860 160 T HN 0.713 nan 8.240 nan 0.000 0.436 161 H N 2.261 121.385 119.070 0.090 0.000 2.502 161 H HA 0.312 4.868 4.556 -0.001 0.000 0.268 161 H C -0.194 175.210 175.328 0.126 0.000 1.177 161 H CA -0.729 55.368 56.048 0.082 0.000 0.961 161 H CB -0.013 29.779 29.762 0.049 0.000 1.737 161 H HN 0.639 nan 8.280 nan 0.000 0.569 162 E N 0.450 120.817 120.200 0.278 0.000 2.892 162 E HA -0.126 4.223 4.350 -0.001 0.000 0.273 162 E C -0.145 176.568 176.600 0.189 0.000 0.921 162 E CA 0.179 56.752 56.400 0.289 0.000 0.968 162 E CB 1.155 30.983 29.700 0.213 0.000 0.941 162 E HN 0.075 nan 8.360 nan 0.000 0.492 163 V N 4.272 124.285 119.914 0.164 0.000 2.304 163 V HA 0.192 4.311 4.120 -0.001 0.000 0.269 163 V C -0.157 175.971 176.094 0.057 0.000 1.036 163 V CA -0.344 62.011 62.300 0.091 0.000 0.840 163 V CB 0.630 32.491 31.823 0.063 0.000 1.036 163 V HN 0.574 nan 8.190 nan 0.000 0.466 164 V N 3.378 123.317 119.914 0.042 0.000 3.098 164 V HA 0.408 4.528 4.120 -0.001 0.000 0.416 164 V C 0.091 176.214 176.094 0.048 0.000 1.449 164 V CA 0.024 62.331 62.300 0.011 0.000 1.486 164 V CB -0.615 31.182 31.823 -0.043 0.000 1.277 164 V HN 0.885 nan 8.190 nan 0.000 0.623 165 T N 1.331 115.913 114.554 0.047 0.000 0.544 165 T HA -0.137 4.212 4.350 -0.001 0.000 0.774 165 T C 0.102 174.882 174.700 0.134 0.000 0.992 165 T CA 0.933 63.082 62.100 0.082 0.000 4.075 165 T CB -0.130 68.835 68.868 0.162 0.000 2.302 165 T HN 0.437 nan 8.240 nan 0.000 0.398 166 L N 3.051 124.349 121.223 0.125 0.000 2.388 166 L HA 0.396 4.736 4.340 -0.001 0.000 0.209 166 L C 1.776 178.827 176.870 0.301 0.000 1.061 166 L CA 1.073 56.024 54.840 0.185 0.000 0.834 166 L CB -0.216 41.944 42.059 0.169 0.000 1.029 166 L HN 0.817 nan 8.230 nan 0.000 0.473 167 W N -0.499 120.777 121.300 -0.039 0.000 2.392 167 W HA -0.133 4.526 4.660 -0.001 0.000 0.279 167 W C 1.450 177.776 176.519 -0.322 0.000 1.225 167 W CA 0.903 58.078 57.345 -0.283 0.000 1.233 167 W CB -0.751 28.304 29.460 -0.675 0.000 1.122 167 W HN 0.220 nan 8.180 nan 0.000 0.561 168 Y N -1.131 119.439 120.300 0.450 0.000 2.584 168 Y HA 0.287 4.837 4.550 -0.001 0.000 0.254 168 Y C 1.119 177.272 175.900 0.421 0.000 1.177 168 Y CA -0.699 57.649 58.100 0.414 0.000 1.216 168 Y CB -0.380 38.249 38.460 0.281 0.000 1.172 168 Y HN -0.357 nan 8.280 nan 0.000 0.529 169 R N 1.643 122.373 120.500 0.383 0.000 2.390 169 R HA 0.615 4.954 4.340 -0.001 0.000 0.291 169 R C 0.017 176.275 176.300 -0.069 0.000 1.070 169 R CA -0.257 55.956 56.100 0.188 0.000 1.014 169 R CB 0.565 30.932 30.300 0.113 0.000 1.007 169 R HN 0.222 nan 8.270 nan 0.000 0.466 170 A N 5.751 128.405 122.820 -0.278 0.000 2.371 170 A HA 0.300 4.620 4.320 -0.001 0.000 0.257 170 A C -1.701 175.503 177.584 -0.634 0.000 1.089 170 A CA -1.492 50.014 52.037 -0.886 0.000 0.794 170 A CB 0.372 19.137 19.000 -0.391 0.000 1.029 170 A HN 0.710 nan 8.150 nan 0.000 0.488 171 P HA -0.199 nan 4.420 nan 0.000 0.217 171 P C 1.085 178.438 177.300 0.088 0.000 1.150 171 P CA 1.540 64.494 63.100 -0.244 0.000 0.832 171 P CB 0.049 31.723 31.700 -0.043 0.000 0.787 172 E N 0.638 120.919 120.200 0.134 0.000 2.153 172 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 172 E C 2.075 178.719 176.600 0.073 0.000 0.988 172 E CA 1.051 57.629 56.400 0.297 0.000 0.811 172 E CB -1.217 28.636 29.700 0.255 0.000 0.746 172 E HN 0.297 nan 8.360 nan 0.000 0.466 173 I N 1.058 121.600 120.570 -0.046 0.000 2.193 173 I HA -0.232 3.937 4.170 -0.001 0.000 0.240 173 I C 2.681 178.766 176.117 -0.054 0.000 1.084 173 I CA 0.792 62.029 61.300 -0.105 0.000 1.365 173 I CB -0.293 37.628 38.000 -0.132 0.000 1.064 173 I HN -0.012 nan 8.210 nan 0.000 0.410 174 L N 0.228 121.429 121.223 -0.037 0.000 2.129 174 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 174 L C 2.084 178.976 176.870 0.037 0.000 1.087 174 L CA 1.281 56.115 54.840 -0.010 0.000 0.757 174 L CB -0.453 41.581 42.059 -0.041 0.000 0.896 174 L HN 0.298 nan 8.230 nan 0.000 0.434 175 L N -0.631 120.634 121.223 0.071 0.000 2.611 175 L HA 0.196 4.535 4.340 -0.001 0.000 0.229 175 L C 1.266 178.161 176.870 0.042 0.000 1.137 175 L CA 0.445 55.346 54.840 0.103 0.000 0.901 175 L CB -0.110 42.027 42.059 0.130 0.000 1.098 175 L HN 0.460 nan 8.230 nan 0.000 0.456 176 G N -0.020 108.781 108.800 0.002 0.000 2.134 176 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.209 176 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.209 176 G C 0.419 175.281 174.900 -0.063 0.000 0.993 176 G CA -0.075 45.003 45.100 -0.037 0.000 0.669 176 G HN 0.432 nan 8.290 nan 0.000 0.519 177 C N -0.657 118.612 119.300 -0.052 0.000 2.700 177 C HA 0.717 5.176 4.460 -0.001 0.000 0.397 177 C C 1.892 176.792 174.990 -0.150 0.000 1.301 177 C CA 0.446 59.428 59.018 -0.060 0.000 2.219 177 C CB 1.214 28.962 27.740 0.013 0.000 2.699 177 C HN 0.526 nan 8.230 nan 0.000 0.669 178 K N -0.078 120.211 120.400 -0.186 0.000 2.262 178 K HA 0.161 4.480 4.320 -0.001 0.000 0.200 178 K C -0.442 175.805 176.600 -0.589 0.000 1.049 178 K CA 0.668 56.709 56.287 -0.410 0.000 0.979 178 K CB 0.091 32.276 32.500 -0.525 0.000 0.773 178 K HN 0.798 nan 8.250 nan 0.000 0.474 179 Y N -0.961 119.296 120.300 -0.073 0.000 2.499 179 Y HA 0.289 4.838 4.550 -0.001 0.000 0.347 179 Y C -0.616 175.199 175.900 -0.141 0.000 0.987 179 Y CA -1.363 56.711 58.100 -0.043 0.000 1.044 179 Y CB 0.898 39.368 38.460 0.017 0.000 1.245 179 Y HN -0.161 nan 8.280 nan 0.000 0.461 180 Y N 0.921 121.319 120.300 0.164 0.000 2.379 180 Y HA 0.378 4.927 4.550 -0.001 0.000 0.337 180 Y C 0.864 176.745 175.900 -0.032 0.000 1.238 180 Y CA 0.277 58.400 58.100 0.038 0.000 1.405 180 Y CB 1.003 39.460 38.460 -0.006 0.000 1.310 180 Y HN 0.609 nan 8.280 nan 0.000 0.569 181 S N -1.428 114.306 115.700 0.057 0.000 2.745 181 S HA 0.268 4.737 4.470 -0.001 0.000 0.306 181 S C 0.815 175.277 174.600 -0.230 0.000 1.137 181 S CA -0.158 57.959 58.200 -0.139 0.000 0.900 181 S CB 1.045 64.185 63.200 -0.100 0.000 1.176 181 S HN 0.716 nan 8.310 nan 0.000 0.520 182 T N -1.540 112.749 114.554 -0.442 0.000 2.929 182 T HA 0.011 4.361 4.350 -0.001 0.000 0.271 182 T C 1.949 176.565 174.700 -0.141 0.000 1.085 182 T CA 1.111 62.886 62.100 -0.541 0.000 1.125 182 T CB -0.997 67.336 68.868 -0.892 0.000 0.874 182 T HN 0.999 nan 8.240 nan 0.000 0.494 183 A N 1.884 124.669 122.820 -0.058 0.000 2.024 183 A HA 0.027 4.346 4.320 -0.001 0.000 0.220 183 A C 2.682 180.354 177.584 0.148 0.000 1.164 183 A CA 1.752 53.825 52.037 0.060 0.000 0.643 183 A CB -1.115 17.902 19.000 0.029 0.000 0.806 183 A HN 0.823 nan 8.150 nan 0.000 0.451 184 V N -1.977 118.015 119.914 0.129 0.000 2.427 184 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 184 V C 1.682 177.929 176.094 0.254 0.000 1.051 184 V CA 2.354 64.774 62.300 0.199 0.000 1.048 184 V CB -0.784 31.168 31.823 0.216 0.000 0.666 184 V HN 0.409 nan 8.190 nan 0.000 0.456 185 D N 0.701 121.230 120.400 0.216 0.000 2.144 185 D HA -0.064 4.575 4.640 -0.001 0.000 0.200 185 D C 2.256 178.678 176.300 0.203 0.000 0.978 185 D CA 1.484 55.610 54.000 0.210 0.000 0.833 185 D CB -0.103 40.854 40.800 0.261 0.000 0.961 185 D HN 0.426 nan 8.370 nan 0.000 0.470 186 I N 0.494 121.204 120.570 0.234 0.000 2.226 186 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 186 I C 2.403 178.646 176.117 0.211 0.000 1.100 186 I CA 0.746 62.162 61.300 0.194 0.000 1.374 186 I CB -0.994 37.117 38.000 0.186 0.000 1.057 186 I HN 0.269 nan 8.210 nan 0.000 0.413 187 W N 2.351 123.719 121.300 0.113 0.000 2.333 187 W HA -0.258 4.401 4.660 -0.001 0.000 0.316 187 W C 2.634 179.258 176.519 0.176 0.000 1.215 187 W CA 2.116 59.541 57.345 0.133 0.000 1.278 187 W CB -0.457 29.075 29.460 0.118 0.000 1.154 187 W HN 0.121 nan 8.180 nan 0.000 0.486 188 S N 1.384 117.342 115.700 0.430 0.000 2.365 188 S HA -0.262 4.207 4.470 -0.001 0.000 0.225 188 S C 1.732 176.430 174.600 0.163 0.000 1.039 188 S CA 1.807 60.209 58.200 0.336 0.000 1.033 188 S CB -0.981 62.362 63.200 0.239 0.000 0.887 188 S HN 0.172 nan 8.310 nan 0.000 0.447 189 L N 1.753 123.034 121.223 0.095 0.000 2.141 189 L HA 0.048 4.387 4.340 -0.001 0.000 0.209 189 L C 2.438 179.360 176.870 0.087 0.000 1.094 189 L CA 1.480 56.355 54.840 0.058 0.000 0.763 189 L CB -1.427 40.652 42.059 0.034 0.000 0.908 189 L HN 0.377 nan 8.230 nan 0.000 0.437 190 G N -1.500 107.318 108.800 0.030 0.000 2.440 190 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 190 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 190 G C 1.671 176.530 174.900 -0.069 0.000 1.154 190 G CA 1.096 46.184 45.100 -0.020 0.000 0.767 190 G HN 0.486 nan 8.290 nan 0.000 0.552 191 C N 0.321 119.563 119.300 -0.096 0.000 2.429 191 C HA 0.048 4.507 4.460 -0.001 0.000 0.277 191 C C 2.849 177.896 174.990 0.096 0.000 1.262 191 C CA 0.541 59.536 59.018 -0.038 0.000 1.733 191 C CB -1.014 26.845 27.740 0.199 0.000 2.010 191 C HN 0.474 nan 8.230 nan 0.000 0.483 192 I N 0.187 120.867 120.570 0.183 0.000 2.315 192 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 192 I C 2.410 178.641 176.117 0.190 0.000 1.117 192 I CA 1.341 62.739 61.300 0.163 0.000 1.404 192 I CB -0.534 37.498 38.000 0.053 0.000 1.071 192 I HN 0.248 nan 8.210 nan 0.000 0.419 193 F N 2.243 122.192 119.950 -0.001 0.000 2.102 193 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 193 F C 2.437 178.203 175.800 -0.056 0.000 1.105 193 F CA 1.333 59.331 58.000 -0.002 0.000 1.239 193 F CB -0.798 38.191 39.000 -0.019 0.000 0.991 193 F HN 0.022 nan 8.300 nan 0.000 0.474 194 A N -0.093 122.612 122.820 -0.192 0.000 1.933 194 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 194 A C 2.280 179.725 177.584 -0.231 0.000 1.175 194 A CA 1.661 53.464 52.037 -0.391 0.000 0.628 194 A CB -1.032 17.692 19.000 -0.460 0.000 0.814 194 A HN 0.575 nan 8.150 nan 0.000 0.444 195 E N -0.519 119.616 120.200 -0.108 0.000 2.077 195 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 195 E C 2.033 178.633 176.600 -0.001 0.000 0.989 195 E CA 1.390 57.763 56.400 -0.045 0.000 0.800 195 E CB -0.226 29.511 29.700 0.062 0.000 0.746 195 E HN 0.640 nan 8.360 nan 0.000 0.452 196 M N -0.010 119.631 119.600 0.069 0.000 2.149 196 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 196 M C 2.220 178.541 176.300 0.036 0.000 1.064 196 M CA 1.120 56.479 55.300 0.098 0.000 1.102 196 M CB 0.017 32.745 32.600 0.213 0.000 1.369 196 M HN 0.116 nan 8.290 nan 0.000 0.408 197 V N -0.379 119.521 119.914 -0.023 0.000 2.379 197 V HA -0.163 3.956 4.120 -0.001 0.000 0.243 197 V C 2.470 178.501 176.094 -0.104 0.000 1.035 197 V CA 2.173 64.429 62.300 -0.072 0.000 1.035 197 V CB -0.660 31.037 31.823 -0.209 0.000 0.673 197 V HN 0.611 nan 8.190 nan 0.000 0.457 198 T N -3.290 111.179 114.554 -0.143 0.000 3.065 198 T HA 0.071 4.420 4.350 -0.001 0.000 0.252 198 T C 1.129 175.764 174.700 -0.110 0.000 1.099 198 T CA 0.249 62.261 62.100 -0.145 0.000 1.063 198 T CB -0.031 68.719 68.868 -0.198 0.000 0.948 198 T HN 0.454 nan 8.240 nan 0.000 0.506 199 R N 0.284 120.733 120.500 -0.084 0.000 3.919 199 R HA -0.139 4.200 4.340 -0.001 0.000 0.412 199 R C -0.385 175.876 176.300 -0.064 0.000 1.102 199 R CA 1.155 57.217 56.100 -0.064 0.000 1.082 199 R CB -1.791 28.470 30.300 -0.065 0.000 1.671 199 R HN 0.755 nan 8.270 nan 0.000 0.540 200 R N -1.304 119.141 120.500 -0.092 0.000 2.764 200 R HA 0.757 5.097 4.340 -0.001 0.000 0.270 200 R C -0.788 175.424 176.300 -0.147 0.000 1.014 200 R CA -0.453 55.588 56.100 -0.100 0.000 0.904 200 R CB 0.972 31.197 30.300 -0.127 0.000 1.236 200 R HN 0.058 nan 8.270 nan 0.000 0.466 201 A N 1.377 124.092 122.820 -0.175 0.000 2.565 201 A HA 0.075 4.394 4.320 -0.001 0.000 0.237 201 A C 0.742 178.070 177.584 -0.426 0.000 1.053 201 A CA -0.306 51.552 52.037 -0.297 0.000 0.755 201 A CB 0.086 18.711 19.000 -0.625 0.000 0.980 201 A HN 0.739 nan 8.150 nan 0.000 0.506 202 L N 2.085 123.010 121.223 -0.497 0.000 2.044 202 L HA 0.210 4.550 4.340 -0.001 0.000 0.205 202 L C 0.110 176.509 176.870 -0.785 0.000 1.075 202 L CA 1.796 56.180 54.840 -0.761 0.000 0.747 202 L CB -0.247 41.161 42.059 -1.085 0.000 0.903 202 L HN 0.595 nan 8.230 nan 0.000 0.435 203 F N 1.148 120.887 119.950 -0.351 0.000 2.660 203 F HA 0.413 4.940 4.527 -0.001 0.000 0.352 203 F C -2.189 173.245 175.800 -0.610 0.000 1.257 203 F CA -2.924 54.883 58.000 -0.321 0.000 1.200 203 F CB 0.236 39.165 39.000 -0.117 0.000 1.473 203 F HN 0.005 nan 8.300 nan 0.000 0.561 204 P HA 0.190 nan 4.420 nan 0.000 0.231 204 P C 0.596 177.606 177.300 -0.483 0.000 1.811 204 P CA 0.271 62.509 63.100 -1.436 0.000 1.051 204 P CB 0.514 31.454 31.700 -1.266 0.000 1.951 205 G N 1.043 109.756 108.800 -0.144 0.000 2.537 205 G HA2 0.177 4.136 3.960 -0.001 0.000 0.273 205 G HA3 0.177 4.136 3.960 -0.001 0.000 0.273 205 G C -0.003 175.047 174.900 0.249 0.000 1.189 205 G CA -0.252 44.900 45.100 0.087 0.000 0.881 205 G HN 0.101 nan 8.290 nan 0.000 0.535 206 D N -1.665 118.820 120.400 0.141 0.000 2.479 206 D HA 0.195 4.834 4.640 -0.001 0.000 0.216 206 D C 0.851 177.196 176.300 0.074 0.000 1.110 206 D CA 0.476 54.554 54.000 0.130 0.000 0.841 206 D CB 0.787 41.642 40.800 0.091 0.000 1.040 206 D HN 0.486 nan 8.370 nan 0.000 0.505 207 S N -1.626 114.103 115.700 0.048 0.000 2.625 207 S HA 0.338 4.808 4.470 -0.001 0.000 0.271 207 S C 0.636 175.240 174.600 0.007 0.000 1.161 207 S CA -0.793 57.419 58.200 0.020 0.000 0.820 207 S CB 1.944 65.137 63.200 -0.012 0.000 1.137 207 S HN -0.149 nan 8.310 nan 0.000 0.470 208 E N -0.194 120.009 120.200 0.004 0.000 2.085 208 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 208 E C 1.583 178.147 176.600 -0.060 0.000 0.994 208 E CA 1.546 57.941 56.400 -0.009 0.000 0.801 208 E CB -0.237 29.469 29.700 0.009 0.000 0.743 208 E HN 0.587 nan 8.360 nan 0.000 0.453 209 I N 1.005 121.518 120.570 -0.094 0.000 2.353 209 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 209 I C 1.782 177.721 176.117 -0.297 0.000 1.119 209 I CA 1.370 62.545 61.300 -0.207 0.000 1.417 209 I CB 0.007 37.859 38.000 -0.246 0.000 1.078 209 I HN -0.027 nan 8.210 nan 0.000 0.421 210 D N -0.487 119.804 120.400 -0.182 0.000 2.144 210 D HA -0.275 4.364 4.640 -0.001 0.000 0.199 210 D C 2.138 178.406 176.300 -0.054 0.000 0.984 210 D CA 1.156 55.089 54.000 -0.111 0.000 0.834 210 D CB 0.007 40.783 40.800 -0.040 0.000 0.955 210 D HN 0.315 nan 8.370 nan 0.000 0.465 211 Q N 0.003 119.770 119.800 -0.054 0.000 2.050 211 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 211 Q C 2.165 178.063 176.000 -0.170 0.000 0.980 211 Q CA 1.260 57.030 55.803 -0.055 0.000 0.840 211 Q CB -0.469 28.265 28.738 -0.008 0.000 0.898 211 Q HN 0.397 nan 8.270 nan 0.000 0.424 212 L N -0.731 120.344 121.223 -0.245 0.000 2.042 212 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 212 L C 2.014 178.484 176.870 -0.666 0.000 1.076 212 L CA 1.120 55.624 54.840 -0.560 0.000 0.749 212 L CB -0.385 41.298 42.059 -0.627 0.000 0.893 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 F N -0.302 119.341 119.950 -0.511 0.000 2.293 213 F HA -0.096 4.430 4.527 -0.001 0.000 0.297 213 F C 2.616 178.441 175.800 0.042 0.000 1.089 213 F CA 0.777 58.684 58.000 -0.155 0.000 1.377 213 F CB -0.558 38.468 39.000 0.043 0.000 1.051 213 F HN -0.127 nan 8.300 nan 0.000 0.511 214 R N 0.335 120.906 120.500 0.118 0.000 2.103 214 R HA -0.180 4.159 4.340 -0.001 0.000 0.242 214 R C 2.205 178.504 176.300 -0.001 0.000 1.142 214 R CA 1.691 57.842 56.100 0.085 0.000 0.960 214 R CB -0.670 29.675 30.300 0.075 0.000 0.858 214 R HN 0.254 nan 8.270 nan 0.000 0.439 215 I N -0.722 119.656 120.570 -0.320 0.000 2.163 215 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 215 I C 1.590 177.804 176.117 0.162 0.000 1.081 215 I CA 0.929 61.941 61.300 -0.481 0.000 1.353 215 I CB -0.292 37.407 38.000 -0.503 0.000 1.054 215 I HN 0.060 nan 8.210 nan 0.000 0.407 216 F N 1.760 121.799 119.950 0.148 0.000 2.161 216 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 216 F C 2.571 178.606 175.800 0.391 0.000 1.089 216 F CA 1.441 59.597 58.000 0.260 0.000 1.282 216 F CB -1.068 37.968 39.000 0.061 0.000 1.010 216 F HN 0.215 nan 8.300 nan 0.000 0.485 217 R N -1.488 119.307 120.500 0.491 0.000 2.275 217 R HA 0.082 4.421 4.340 -0.001 0.000 0.199 217 R C 1.445 177.789 176.300 0.073 0.000 0.989 217 R CA 1.212 57.351 56.100 0.064 0.000 1.016 217 R CB -1.113 28.934 30.300 -0.421 0.000 0.918 217 R HN 0.037 nan 8.270 nan 0.000 0.473 218 T N 0.621 115.301 114.554 0.211 0.000 3.021 218 T HA 0.231 4.581 4.350 -0.001 0.000 0.245 218 T C 1.341 176.193 174.700 0.253 0.000 1.028 218 T CA 0.549 62.775 62.100 0.211 0.000 1.139 218 T CB 0.149 69.227 68.868 0.350 0.000 0.884 218 T HN 0.102 nan 8.240 nan 0.000 0.457 219 L N 0.491 121.914 121.223 0.333 0.000 2.693 219 L HA 0.446 4.785 4.340 -0.001 0.000 0.235 219 L C 1.077 178.183 176.870 0.395 0.000 1.127 219 L CA -0.367 54.677 54.840 0.341 0.000 0.914 219 L CB -0.090 42.113 42.059 0.240 0.000 1.193 219 L HN 0.420 nan 8.230 nan 0.000 0.502 220 G N 0.379 109.403 108.800 0.374 0.000 2.730 220 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G C -0.345 174.684 174.900 0.216 0.000 1.343 220 G CA -0.809 44.469 45.100 0.296 0.000 0.826 220 G HN -0.054 nan 8.290 nan 0.000 0.582 221 T N 4.153 118.666 114.554 -0.068 0.000 2.794 221 T HA 0.550 4.899 4.350 -0.001 0.000 0.296 221 T C -1.497 172.930 174.700 -0.456 0.000 0.949 221 T CA -0.170 61.581 62.100 -0.581 0.000 1.101 221 T CB 1.393 69.872 68.868 -0.648 0.000 0.905 221 T HN 0.645 nan 8.240 nan 0.000 0.516 222 P HA 0.242 nan 4.420 nan 0.000 0.271 222 P C -0.904 176.227 177.300 -0.282 0.000 1.218 222 P CA -0.329 62.453 63.100 -0.530 0.000 0.780 222 P CB 0.713 32.008 31.700 -0.674 0.000 0.901 223 D N -0.098 120.209 120.400 -0.155 0.000 2.585 223 D HA 0.163 4.802 4.640 -0.001 0.000 0.254 223 D C 0.823 177.066 176.300 -0.094 0.000 1.067 223 D CA -0.673 53.246 54.000 -0.134 0.000 1.090 223 D CB 0.374 41.123 40.800 -0.085 0.000 1.408 223 D HN 0.135 nan 8.370 nan 0.000 0.554 224 E N -0.431 119.701 120.200 -0.113 0.000 2.204 224 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 224 E C 1.962 178.565 176.600 0.005 0.000 0.990 224 E CA 0.623 56.974 56.400 -0.081 0.000 0.821 224 E CB -0.057 29.584 29.700 -0.099 0.000 0.750 224 E HN 0.347 nan 8.360 nan 0.000 0.477 225 V N 0.839 120.760 119.914 0.011 0.000 2.307 225 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 225 V C 2.525 178.675 176.094 0.093 0.000 1.045 225 V CA 1.355 63.681 62.300 0.043 0.000 1.024 225 V CB -0.486 31.352 31.823 0.027 0.000 0.651 225 V HN 0.074 nan 8.190 nan 0.000 0.449 226 V N -2.247 117.731 119.914 0.107 0.000 2.515 226 V HA -0.115 4.005 4.120 -0.001 0.000 0.250 226 V C 0.904 177.185 176.094 0.312 0.000 1.058 226 V CA 1.123 63.527 62.300 0.173 0.000 1.064 226 V CB -0.346 31.565 31.823 0.147 0.000 0.675 226 V HN 0.727 nan 8.190 nan 0.000 0.461 227 W N 1.701 123.014 121.300 0.023 0.000 2.258 227 W HA 0.473 5.132 4.660 -0.001 0.000 0.287 227 W C -3.292 173.212 176.519 -0.024 0.000 1.024 227 W CA -3.453 53.912 57.345 0.034 0.000 1.377 227 W CB 0.546 30.018 29.460 0.021 0.000 1.351 227 W HN 0.064 nan 8.180 nan 0.000 0.334 228 P HA 0.210 nan 4.420 nan 0.000 0.258 228 P C 0.902 178.206 177.300 0.007 0.000 1.172 228 P CA 2.751 65.904 63.100 0.089 0.000 0.762 228 P CB 0.621 32.387 31.700 0.110 0.000 0.764 229 G N 2.036 110.746 108.800 -0.151 0.000 2.213 229 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.226 229 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.226 229 G C 0.972 175.587 174.900 -0.476 0.000 0.992 229 G CA 0.121 45.081 45.100 -0.234 0.000 0.632 229 G HN 0.509 nan 8.290 nan 0.000 0.511 230 V N 2.095 121.572 119.914 -0.728 0.000 2.515 230 V HA -0.057 4.062 4.120 -0.001 0.000 0.250 230 V C 2.956 178.477 176.094 -0.956 0.000 1.058 230 V CA 3.736 65.383 62.300 -1.089 0.000 1.064 230 V CB -0.555 30.517 31.823 -1.251 0.000 0.675 230 V HN 1.036 nan 8.190 nan 0.000 0.461 231 T N -2.337 111.667 114.554 -0.917 0.000 3.051 231 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 231 T C 1.394 175.761 174.700 -0.555 0.000 1.127 231 T CA 1.256 62.669 62.100 -1.144 0.000 1.107 231 T CB -0.335 68.107 68.868 -0.710 0.000 0.898 231 T HN 0.569 nan 8.240 nan 0.000 0.517 232 S N 0.686 116.152 115.700 -0.390 0.000 2.557 232 S HA 0.412 4.882 4.470 -0.001 0.000 0.223 232 S C 0.537 175.040 174.600 -0.161 0.000 0.969 232 S CA -0.521 57.553 58.200 -0.210 0.000 0.927 232 S CB -0.253 62.849 63.200 -0.163 0.000 0.806 232 S HN 0.462 nan 8.310 nan 0.000 0.489 233 M N 2.042 121.522 119.600 -0.199 0.000 2.242 233 M HA 0.202 4.682 4.480 -0.001 0.000 0.344 233 M C -1.680 174.599 176.300 -0.035 0.000 1.140 233 M CA -1.925 53.302 55.300 -0.120 0.000 1.160 233 M CB 0.002 32.502 32.600 -0.168 0.000 1.491 233 M HN -0.137 nan 8.290 nan 0.000 0.459 234 P HA -0.196 nan 4.420 nan 0.000 0.216 234 P C 0.213 177.510 177.300 -0.003 0.000 1.157 234 P CA 1.550 64.635 63.100 -0.025 0.000 0.880 234 P CB 0.125 31.802 31.700 -0.038 0.000 0.791 235 D N -3.072 117.346 120.400 0.030 0.000 2.427 235 D HA 0.033 4.672 4.640 -0.001 0.000 0.224 235 D C 0.013 176.378 176.300 0.108 0.000 1.157 235 D CA -0.244 53.788 54.000 0.052 0.000 0.828 235 D CB -0.123 40.716 40.800 0.065 0.000 0.974 235 D HN 0.241 nan 8.370 nan 0.000 0.498 236 Y N 2.059 122.329 120.300 -0.050 0.000 2.319 236 Y HA 0.148 4.697 4.550 -0.001 0.000 0.328 236 Y C -0.102 175.544 175.900 -0.424 0.000 1.133 236 Y CA -0.057 57.979 58.100 -0.107 0.000 1.265 236 Y CB 0.592 38.976 38.460 -0.128 0.000 1.218 236 Y HN -0.351 nan 8.280 nan 0.000 0.508 237 K N 8.158 127.460 120.400 -1.831 0.000 2.413 237 K HA 0.244 4.564 4.320 -0.001 0.000 0.257 237 K C -2.160 173.572 176.600 -1.448 0.000 0.946 237 K CA -1.933 53.468 56.287 -1.477 0.000 0.823 237 K CB 1.852 33.554 32.500 -1.331 0.000 1.109 237 K HN 0.432 nan 8.250 nan 0.000 0.427 238 P HA -0.152 nan 4.420 nan 0.000 0.231 238 P C 0.674 177.813 177.300 -0.267 0.000 1.158 238 P CA 0.973 63.895 63.100 -0.297 0.000 0.763 238 P CB 0.179 31.833 31.700 -0.077 0.000 0.805 239 S N -2.251 113.252 115.700 -0.329 0.000 2.603 239 S HA 0.047 4.516 4.470 -0.001 0.000 0.220 239 S C 0.597 175.147 174.600 -0.083 0.000 0.967 239 S CA -0.485 57.608 58.200 -0.177 0.000 0.920 239 S CB -0.939 62.178 63.200 -0.139 0.000 0.773 239 S HN -0.188 nan 8.310 nan 0.000 0.529 240 F N 4.106 123.889 119.950 -0.278 0.000 2.471 240 F HA 0.396 4.922 4.527 -0.001 0.000 0.353 240 F C -1.847 173.678 175.800 -0.459 0.000 1.113 240 F CA -3.023 54.781 58.000 -0.327 0.000 1.262 240 F CB -0.107 38.631 39.000 -0.436 0.000 1.146 240 F HN 0.067 nan 8.300 nan 0.000 0.578 241 P HA -0.023 nan 4.420 nan 0.000 0.267 241 P C -0.850 175.977 177.300 -0.789 0.000 1.200 241 P CA -0.068 62.562 63.100 -0.783 0.000 0.772 241 P CB 0.495 31.244 31.700 -1.585 0.000 0.855 242 K N 2.713 122.815 120.400 -0.497 0.000 2.356 242 K HA 0.217 4.536 4.320 -0.001 0.000 0.243 242 K C -0.451 176.083 176.600 -0.110 0.000 1.072 242 K CA -0.203 55.904 56.287 -0.299 0.000 1.014 242 K CB 0.463 32.875 32.500 -0.147 0.000 1.523 242 K HN 0.479 nan 8.250 nan 0.000 0.455 243 W N 0.956 122.184 121.300 -0.120 0.000 2.449 243 W HA 0.427 5.086 4.660 -0.001 0.000 0.331 243 W C 0.490 176.986 176.519 -0.040 0.000 1.119 243 W CA -1.421 55.884 57.345 -0.066 0.000 1.240 243 W CB 0.967 30.393 29.460 -0.056 0.000 1.251 243 W HN 0.409 nan 8.180 nan 0.000 0.576 244 A N 3.043 125.998 122.820 0.224 0.000 2.302 244 A HA 0.512 4.832 4.320 -0.001 0.000 0.285 244 A C 0.271 177.941 177.584 0.143 0.000 1.105 244 A CA -0.745 51.373 52.037 0.135 0.000 0.816 244 A CB 0.344 19.398 19.000 0.089 0.000 1.067 244 A HN 0.643 nan 8.150 nan 0.000 0.489 245 R N 0.897 121.475 120.500 0.129 0.000 2.449 245 R HA 0.133 4.472 4.340 -0.001 0.000 0.296 245 R C 0.222 176.589 176.300 0.112 0.000 1.047 245 R CA 0.101 56.287 56.100 0.144 0.000 1.018 245 R CB 0.236 30.612 30.300 0.126 0.000 0.962 245 R HN 0.852 nan 8.270 nan 0.000 0.428 246 Q N 2.857 122.729 119.800 0.120 0.000 2.230 246 Q HA 0.147 4.486 4.340 -0.001 0.000 0.248 246 Q C -0.748 175.332 176.000 0.133 0.000 0.915 246 Q CA -0.842 55.012 55.803 0.086 0.000 0.900 246 Q CB 1.357 30.117 28.738 0.036 0.000 1.229 246 Q HN 0.516 nan 8.270 nan 0.000 0.439 247 D N 1.165 121.621 120.400 0.094 0.000 2.424 247 D HA -0.031 4.609 4.640 -0.001 0.000 0.244 247 D C -0.020 176.390 176.300 0.184 0.000 1.134 247 D CA -0.062 54.011 54.000 0.122 0.000 0.881 247 D CB 0.502 41.340 40.800 0.063 0.000 1.191 247 D HN 0.577 nan 8.370 nan 0.000 0.445 248 F N 1.607 121.528 119.950 -0.048 0.000 2.333 248 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 248 F C 2.612 178.359 175.800 -0.089 0.000 1.083 248 F CA 0.733 58.688 58.000 -0.077 0.000 1.395 248 F CB -0.407 38.540 39.000 -0.087 0.000 1.056 248 F HN 0.322 nan 8.300 nan 0.000 0.529 249 S N -0.904 114.837 115.700 0.069 0.000 2.474 249 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 249 S C 1.730 176.293 174.600 -0.061 0.000 0.997 249 S CA 0.798 58.995 58.200 -0.006 0.000 0.949 249 S CB -0.235 62.969 63.200 0.007 0.000 0.766 249 S HN 0.422 nan 8.310 nan 0.000 0.517 250 K N 0.520 120.878 120.400 -0.071 0.000 2.334 250 K HA 0.229 4.549 4.320 -0.001 0.000 0.195 250 K C 1.657 178.160 176.600 -0.162 0.000 1.045 250 K CA 0.295 56.524 56.287 -0.097 0.000 1.004 250 K CB 0.095 32.554 32.500 -0.068 0.000 0.837 250 K HN 0.209 nan 8.250 nan 0.000 0.510 251 V N 1.431 121.200 119.914 -0.241 0.000 2.379 251 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 251 V C 1.281 177.141 176.094 -0.390 0.000 1.044 251 V CA 1.150 63.228 62.300 -0.369 0.000 1.036 251 V CB 0.107 31.565 31.823 -0.609 0.000 0.664 251 V HN 0.129 nan 8.190 nan 0.000 0.453 252 V N -3.535 116.149 119.914 -0.383 0.000 2.405 252 V HA 0.422 4.541 4.120 -0.001 0.000 0.253 252 V C -1.939 174.025 176.094 -0.218 0.000 0.963 252 V CA -1.438 60.661 62.300 -0.335 0.000 1.003 252 V CB 0.448 32.002 31.823 -0.448 0.000 1.251 252 V HN 0.192 nan 8.190 nan 0.000 0.520 253 P HA -0.089 nan 4.420 nan 0.000 0.218 253 P C -1.191 176.059 177.300 -0.084 0.000 1.154 253 P CA 2.142 65.179 63.100 -0.106 0.000 0.872 253 P CB -0.954 30.691 31.700 -0.093 0.000 0.790 254 P HA -0.036 nan 4.420 nan 0.000 0.225 254 P C 0.282 177.558 177.300 -0.039 0.000 1.148 254 P CA 0.602 63.668 63.100 -0.057 0.000 0.779 254 P CB -0.132 31.535 31.700 -0.056 0.000 0.780 255 L N 1.338 122.518 121.223 -0.073 0.000 2.350 255 L HA 0.209 4.549 4.340 -0.001 0.000 0.275 255 L C 0.460 177.326 176.870 -0.006 0.000 1.099 255 L CA -0.780 54.029 54.840 -0.051 0.000 0.808 255 L CB 0.252 42.209 42.059 -0.171 0.000 1.149 255 L HN -0.076 nan 8.230 nan 0.000 0.442 256 D N 1.742 122.176 120.400 0.057 0.000 2.411 256 D HA 0.059 4.698 4.640 -0.001 0.000 0.251 256 D C 0.723 177.056 176.300 0.056 0.000 1.201 256 D CA -0.208 53.832 54.000 0.067 0.000 0.996 256 D CB 0.375 41.242 40.800 0.112 0.000 1.101 256 D HN 0.599 nan 8.370 nan 0.000 0.504 257 E N -0.645 119.590 120.200 0.059 0.000 2.058 257 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 257 E C 1.241 177.888 176.600 0.078 0.000 0.997 257 E CA 1.478 57.910 56.400 0.055 0.000 0.801 257 E CB -0.042 29.686 29.700 0.047 0.000 0.746 257 E HN 0.461 nan 8.360 nan 0.000 0.450 258 D N -0.155 120.328 120.400 0.138 0.000 2.117 258 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 258 D C 2.004 178.333 176.300 0.049 0.000 0.987 258 D CA 1.330 55.472 54.000 0.237 0.000 0.829 258 D CB -0.654 40.356 40.800 0.349 0.000 0.961 258 D HN 0.276 nan 8.370 nan 0.000 0.460 259 G N 0.629 109.360 108.800 -0.115 0.000 2.418 259 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 259 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 259 G C 1.717 176.416 174.900 -0.336 0.000 1.158 259 G CA 0.411 45.097 45.100 -0.689 0.000 0.771 259 G HN 0.237 nan 8.290 nan 0.000 0.545 260 R N 0.237 120.662 120.500 -0.125 0.000 2.090 260 R HA 0.011 4.350 4.340 -0.001 0.000 0.228 260 R C 2.894 179.187 176.300 -0.011 0.000 1.110 260 R CA 1.137 57.240 56.100 0.005 0.000 0.973 260 R CB -0.461 29.893 30.300 0.090 0.000 0.869 260 R HN 0.408 nan 8.270 nan 0.000 0.440 261 S N 1.300 116.988 115.700 -0.018 0.000 2.370 261 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 261 S C 1.921 176.483 174.600 -0.064 0.000 1.033 261 S CA 1.260 59.471 58.200 0.019 0.000 1.011 261 S CB -0.133 63.184 63.200 0.195 0.000 0.852 261 S HN 0.254 nan 8.310 nan 0.000 0.457 262 L N 1.167 122.198 121.223 -0.319 0.000 2.044 262 L HA 0.172 4.511 4.340 -0.001 0.000 0.205 262 L C 2.185 178.978 176.870 -0.128 0.000 1.075 262 L CA 1.776 56.317 54.840 -0.498 0.000 0.747 262 L CB -0.992 40.550 42.059 -0.862 0.000 0.903 262 L HN 0.457 nan 8.230 nan 0.000 0.435 263 L N -0.360 120.851 121.223 -0.018 0.000 2.083 263 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 263 L C 2.729 179.662 176.870 0.105 0.000 1.083 263 L CA 2.159 57.053 54.840 0.090 0.000 0.752 263 L CB -0.902 41.142 42.059 -0.025 0.000 0.899 263 L HN 0.613 nan 8.230 nan 0.000 0.433 264 S N -1.449 114.270 115.700 0.031 0.000 2.402 264 S HA -0.239 4.230 4.470 -0.001 0.000 0.229 264 S C 1.858 176.415 174.600 -0.072 0.000 1.021 264 S CA 1.229 59.306 58.200 -0.207 0.000 0.974 264 S CB -0.576 62.208 63.200 -0.694 0.000 0.800 264 S HN 0.709 nan 8.310 nan 0.000 0.484 265 Q N 0.378 120.174 119.800 -0.007 0.000 2.172 265 Q HA 0.141 4.480 4.340 -0.001 0.000 0.200 265 Q C 2.242 178.295 176.000 0.088 0.000 0.964 265 Q CA 1.417 57.263 55.803 0.071 0.000 0.855 265 Q CB -0.357 28.427 28.738 0.076 0.000 0.918 265 Q HN 0.647 nan 8.270 nan 0.000 0.444 266 M N -0.045 119.588 119.600 0.056 0.000 2.394 266 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 266 M C 1.074 177.385 176.300 0.019 0.000 1.073 266 M CA 1.083 56.419 55.300 0.059 0.000 1.111 266 M CB 0.210 32.840 32.600 0.049 0.000 1.401 266 M HN 0.127 nan 8.290 nan 0.000 0.448 267 L N -0.878 120.322 121.223 -0.037 0.000 2.965 267 L HA 0.198 4.537 4.340 -0.001 0.000 0.254 267 L C 0.517 177.423 176.870 0.059 0.000 1.220 267 L CA -0.465 54.267 54.840 -0.181 0.000 1.023 267 L CB -0.456 41.412 42.059 -0.318 0.000 1.355 267 L HN 0.204 nan 8.230 nan 0.000 0.545 268 H N -0.152 118.940 119.070 0.037 0.000 3.034 268 H HA -0.089 4.466 4.556 -0.001 0.000 0.324 268 H C 0.509 175.846 175.328 0.015 0.000 1.015 268 H CA 0.848 56.906 56.048 0.016 0.000 1.429 268 H CB 0.858 30.622 29.762 0.004 0.000 1.429 268 H HN 0.095 nan 8.280 nan 0.000 0.585 269 Y N 1.860 122.169 120.300 0.015 0.000 2.145 269 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 269 Y C 1.375 176.824 175.900 -0.751 0.000 1.145 269 Y CA 1.744 59.726 58.100 -0.196 0.000 1.148 269 Y CB -0.087 38.333 38.460 -0.066 0.000 0.981 269 Y HN 0.598 nan 8.280 nan 0.000 0.507 270 D N 0.747 120.978 120.400 -0.283 0.000 2.325 270 D HA 0.056 4.695 4.640 -0.001 0.000 0.251 270 D C -1.992 174.094 176.300 -0.358 0.000 1.196 270 D CA -2.310 51.241 54.000 -0.748 0.000 0.866 270 D CB 1.249 41.888 40.800 -0.267 0.000 1.101 270 D HN 0.032 nan 8.370 nan 0.000 0.476 271 P HA -0.075 nan 4.420 nan 0.000 0.225 271 P C 0.703 177.946 177.300 -0.094 0.000 1.148 271 P CA 0.607 63.621 63.100 -0.143 0.000 0.779 271 P CB 0.356 32.008 31.700 -0.081 0.000 0.780 272 N N -0.158 118.485 118.700 -0.096 0.000 2.396 272 N HA -0.060 4.679 4.740 -0.001 0.000 0.180 272 N C 1.349 176.787 175.510 -0.119 0.000 1.028 272 N CA 0.885 53.895 53.050 -0.068 0.000 0.893 272 N CB -0.053 38.422 38.487 -0.020 0.000 0.967 272 N HN 0.202 nan 8.380 nan 0.000 0.440 273 K N 0.668 120.927 120.400 -0.234 0.000 2.354 273 K HA 0.096 4.415 4.320 -0.001 0.000 0.194 273 K C 0.720 177.094 176.600 -0.376 0.000 1.045 273 K CA -0.196 55.858 56.287 -0.388 0.000 1.026 273 K CB 0.640 32.689 32.500 -0.750 0.000 0.866 273 K HN 0.122 nan 8.250 nan 0.000 0.530 274 R N 1.818 122.184 120.500 -0.223 0.000 2.570 274 R HA 0.076 4.415 4.340 -0.001 0.000 0.277 274 R C 0.131 176.433 176.300 0.004 0.000 1.039 274 R CA -0.023 56.057 56.100 -0.032 0.000 1.065 274 R CB 0.154 30.496 30.300 0.069 0.000 0.964 274 R HN 0.043 nan 8.270 nan 0.000 0.428 275 I N 3.267 123.866 120.570 0.049 0.000 2.813 275 I HA -0.071 4.098 4.170 -0.001 0.000 0.287 275 I C 0.366 176.534 176.117 0.086 0.000 1.196 275 I CA 0.475 61.815 61.300 0.067 0.000 1.421 275 I CB 0.811 38.868 38.000 0.095 0.000 1.365 275 I HN 0.849 nan 8.210 nan 0.000 0.591 276 S N 5.635 121.388 115.700 0.089 0.000 2.632 276 S HA 0.412 4.881 4.470 -0.001 0.000 0.267 276 S C 1.014 175.691 174.600 0.128 0.000 1.276 276 S CA -0.178 58.091 58.200 0.114 0.000 0.998 276 S CB 1.647 64.908 63.200 0.101 0.000 0.953 276 S HN 0.799 nan 8.310 nan 0.000 0.547 277 A N 1.280 124.187 122.820 0.145 0.000 1.933 277 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 277 A C 2.180 179.807 177.584 0.071 0.000 1.175 277 A CA 1.757 53.846 52.037 0.085 0.000 0.628 277 A CB -0.916 18.096 19.000 0.020 0.000 0.814 277 A HN 0.922 nan 8.150 nan 0.000 0.444 278 K N -0.371 120.081 120.400 0.086 0.000 2.026 278 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 278 K C 2.143 178.804 176.600 0.102 0.000 1.048 278 K CA 1.277 57.611 56.287 0.078 0.000 0.929 278 K CB -0.318 32.229 32.500 0.079 0.000 0.713 278 K HN 0.380 nan 8.250 nan 0.000 0.439 279 A N 0.551 123.440 122.820 0.114 0.000 1.969 279 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 279 A C 2.247 179.951 177.584 0.200 0.000 1.169 279 A CA 1.699 53.818 52.037 0.136 0.000 0.635 279 A CB -0.715 18.354 19.000 0.114 0.000 0.810 279 A HN 0.422 nan 8.150 nan 0.000 0.445 280 A N -0.094 122.850 122.820 0.207 0.000 1.933 280 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 280 A C 2.074 179.929 177.584 0.453 0.000 1.175 280 A CA 1.369 53.586 52.037 0.299 0.000 0.628 280 A CB -0.596 18.545 19.000 0.235 0.000 0.814 280 A HN 0.470 nan 8.150 nan 0.000 0.444 281 L N -0.982 120.404 121.223 0.272 0.000 2.187 281 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 281 L C 2.662 179.773 176.870 0.402 0.000 1.100 281 L CA 0.981 55.966 54.840 0.242 0.000 0.765 281 L CB -0.309 41.768 42.059 0.030 0.000 0.904 281 L HN 0.447 nan 8.230 nan 0.000 0.437 282 A N -2.531 120.483 122.820 0.324 0.000 2.275 282 A HA -0.025 4.294 4.320 -0.001 0.000 0.212 282 A C 0.900 178.655 177.584 0.285 0.000 1.201 282 A CA -0.207 51.988 52.037 0.263 0.000 0.843 282 A CB -0.523 18.578 19.000 0.168 0.000 0.873 282 A HN 0.290 nan 8.150 nan 0.000 0.492 283 H N 1.311 120.557 119.070 0.292 0.000 3.001 283 H HA 0.045 4.601 4.556 -0.001 0.000 0.334 283 H C -1.455 173.977 175.328 0.174 0.000 1.034 283 H CA -0.731 55.443 56.048 0.210 0.000 1.420 283 H CB 1.188 31.061 29.762 0.185 0.000 1.405 283 H HN 0.102 nan 8.280 nan 0.000 0.593 284 P HA -0.200 nan 4.420 nan 0.000 0.221 284 P C 1.576 178.962 177.300 0.144 0.000 1.145 284 P CA 0.766 63.871 63.100 0.008 0.000 0.795 284 P CB -0.216 31.420 31.700 -0.107 0.000 0.775 285 F N 0.585 120.631 119.950 0.160 0.000 2.147 285 F HA -0.196 4.330 4.527 -0.001 0.000 0.301 285 F C 1.464 177.107 175.800 -0.260 0.000 1.084 285 F CA 1.503 59.426 58.000 -0.128 0.000 1.268 285 F CB -0.808 37.946 39.000 -0.411 0.000 1.009 285 F HN -0.220 nan 8.300 nan 0.000 0.486 286 F N -0.110 119.855 119.950 0.026 0.000 2.660 286 F HA 0.163 4.689 4.527 -0.001 0.000 0.302 286 F C 1.994 177.651 175.800 -0.238 0.000 1.103 286 F CA -0.045 57.821 58.000 -0.222 0.000 1.340 286 F CB -1.001 37.951 39.000 -0.081 0.000 1.048 286 F HN -0.003 nan 8.300 nan 0.000 0.551 287 Q N 0.423 120.216 119.800 -0.011 0.000 2.226 287 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 287 Q C 0.604 176.552 176.000 -0.088 0.000 0.975 287 Q CA 1.471 57.256 55.803 -0.029 0.000 0.866 287 Q CB -0.035 28.696 28.738 -0.012 0.000 0.915 287 Q HN 0.403 nan 8.270 nan 0.000 0.440 288 D N -0.784 119.536 120.400 -0.134 0.000 2.891 288 D HA 0.054 4.693 4.640 -0.001 0.000 0.312 288 D C -0.349 175.841 176.300 -0.183 0.000 1.354 288 D CA -0.300 53.619 54.000 -0.136 0.000 0.838 288 D CB -0.120 40.614 40.800 -0.109 0.000 1.117 288 D HN -0.082 nan 8.370 nan 0.000 0.473 289 V N 1.449 121.215 119.914 -0.246 0.000 2.614 289 V HA 0.457 4.577 4.120 -0.001 0.000 0.291 289 V C 0.362 176.326 176.094 -0.215 0.000 1.049 289 V CA 0.432 62.561 62.300 -0.284 0.000 1.038 289 V CB 1.026 32.547 31.823 -0.503 0.000 0.980 289 V HN 0.552 nan 8.190 nan 0.000 0.481 290 T N 3.661 118.123 114.554 -0.152 0.000 2.804 290 T HA 0.512 4.861 4.350 -0.001 0.000 0.272 290 T C -0.255 174.402 174.700 -0.070 0.000 0.986 290 T CA -0.818 61.221 62.100 -0.100 0.000 0.999 290 T CB 1.504 70.323 68.868 -0.081 0.000 1.307 290 T HN 0.554 nan 8.240 nan 0.000 0.586 291 K N 2.350 122.722 120.400 -0.046 0.000 2.682 291 K HA 0.349 4.668 4.320 -0.001 0.000 0.189 291 K C -2.537 174.042 176.600 -0.036 0.000 1.062 291 K CA -1.629 54.643 56.287 -0.025 0.000 0.997 291 K CB 0.519 33.018 32.500 -0.002 0.000 1.405 291 K HN 0.480 nan 8.250 nan 0.000 0.588 292 P HA 0.078 nan 4.420 nan 0.000 0.272 292 P C -0.533 176.729 177.300 -0.063 0.000 1.240 292 P CA -0.570 62.492 63.100 -0.063 0.000 0.791 292 P CB 0.665 32.315 31.700 -0.083 0.000 0.978 293 V N -2.281 117.606 119.914 -0.046 0.000 2.555 293 V HA 0.653 4.772 4.120 -0.001 0.000 0.302 293 V C -2.432 173.647 176.094 -0.024 0.000 1.038 293 V CA -2.387 59.890 62.300 -0.037 0.000 0.887 293 V CB 1.197 33.005 31.823 -0.024 0.000 0.991 293 V HN 0.455 nan 8.190 nan 0.000 0.434 294 P HA 0.197 nan 4.420 nan 0.000 0.275 294 P C -0.612 176.756 177.300 0.113 0.000 1.228 294 P CA -0.072 63.017 63.100 -0.018 0.000 0.786 294 P CB 0.426 31.896 31.700 -0.383 0.000 0.927 295 H N 2.646 121.801 119.070 0.143 0.000 3.004 295 H HA 0.219 4.774 4.556 -0.001 0.000 0.267 295 H C -0.899 174.533 175.328 0.173 0.000 1.165 295 H CA -0.707 55.414 56.048 0.122 0.000 1.450 295 H CB 0.219 30.050 29.762 0.115 0.000 1.488 295 H HN 0.139 nan 8.280 nan 0.000 0.478 296 L N 5.353 126.587 121.223 0.019 0.000 2.265 296 L HA 0.503 4.842 4.340 -0.001 0.000 0.289 296 L C 0.242 177.078 176.870 -0.057 0.000 1.033 296 L CA 0.360 55.160 54.840 -0.066 0.000 0.814 296 L CB 0.612 42.496 42.059 -0.291 0.000 1.203 296 L HN 0.941 nan 8.230 nan 0.000 0.423 297 R N 0.000 120.524 120.500 0.040 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535