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 2c6t_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 AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N -0.266 119.906 120.200 -0.048 0.000 2.485 2 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 2 E C 0.177 176.705 176.600 -0.121 0.000 1.098 2 E CA 0.652 57.013 56.400 -0.064 0.000 0.878 2 E CB -0.475 29.196 29.700 -0.049 0.000 0.939 2 E HN 0.503 nan 8.360 nan 0.000 0.503 3 N N 0.013 118.581 118.700 -0.219 0.000 2.325 3 N HA 0.098 4.838 4.740 -0.001 0.000 0.182 3 N C -0.834 174.333 175.510 -0.572 0.000 1.088 3 N CA 0.130 52.942 53.050 -0.397 0.000 0.879 3 N CB 0.182 38.360 38.487 -0.514 0.000 0.983 3 N HN 0.074 nan 8.380 nan 0.000 0.471 4 F N 0.767 120.655 119.950 -0.104 0.000 2.436 4 F HA 0.406 4.933 4.527 -0.001 0.000 0.340 4 F C 0.568 176.301 175.800 -0.112 0.000 1.113 4 F CA -0.986 56.949 58.000 -0.109 0.000 1.022 4 F CB 1.338 40.255 39.000 -0.138 0.000 1.128 4 F HN -0.310 nan 8.300 nan 0.000 0.466 5 Q N 3.328 123.169 119.800 0.069 0.000 2.314 5 Q HA 0.282 4.621 4.340 -0.001 0.000 0.259 5 Q C -0.754 175.248 176.000 0.003 0.000 0.951 5 Q CA -0.612 55.198 55.803 0.012 0.000 0.909 5 Q CB 0.974 29.703 28.738 -0.016 0.000 1.236 5 Q HN 0.440 nan 8.270 nan 0.000 0.444 6 K N 2.484 122.854 120.400 -0.050 0.000 2.453 6 K HA 0.018 4.338 4.320 -0.001 0.000 0.280 6 K C 0.315 176.899 176.600 -0.027 0.000 1.045 6 K CA -0.084 56.157 56.287 -0.077 0.000 1.059 6 K CB 0.688 33.059 32.500 -0.216 0.000 0.901 6 K HN 0.440 nan 8.250 nan 0.000 0.475 7 V N 2.630 122.543 119.914 -0.002 0.000 2.795 7 V HA -0.073 4.047 4.120 -0.001 0.000 0.243 7 V C 0.256 176.371 176.094 0.035 0.000 1.069 7 V CA 1.104 63.401 62.300 -0.005 0.000 1.089 7 V CB -0.362 31.430 31.823 -0.051 0.000 0.756 7 V HN 0.983 nan 8.190 nan 0.000 0.471 8 E N -1.889 118.368 120.200 0.094 0.000 2.411 8 E HA 0.303 4.652 4.350 -0.001 0.000 0.279 8 E C -1.164 175.577 176.600 0.234 0.000 1.132 8 E CA -0.951 55.532 56.400 0.139 0.000 0.876 8 E CB 0.912 30.663 29.700 0.085 0.000 1.335 8 E HN -0.160 nan 8.360 nan 0.000 0.436 9 K N 1.907 122.415 120.400 0.181 0.000 2.383 9 K HA 0.233 4.553 4.320 -0.001 0.000 0.286 9 K C 0.149 176.742 176.600 -0.011 0.000 1.051 9 K CA -0.112 56.186 56.287 0.019 0.000 0.974 9 K CB 0.296 32.791 32.500 -0.007 0.000 0.968 9 K HN 0.585 nan 8.250 nan 0.000 0.475 10 I N 0.850 121.387 120.570 -0.055 0.000 3.266 10 I HA 0.368 4.538 4.170 -0.001 0.000 0.346 10 I C 0.382 176.453 176.117 -0.077 0.000 1.458 10 I CA -0.640 60.651 61.300 -0.014 0.000 0.997 10 I CB 0.325 38.378 38.000 0.087 0.000 1.733 10 I HN 0.746 nan 8.210 nan 0.000 0.507 11 G N 2.312 111.043 108.800 -0.116 0.000 2.342 11 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.220 11 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.220 11 G C -1.214 173.593 174.900 -0.154 0.000 1.243 11 G CA -0.159 44.870 45.100 -0.118 0.000 1.083 11 G HN 0.794 nan 8.290 nan 0.000 0.500 12 E N -0.759 119.365 120.200 -0.127 0.000 2.304 12 E HA 0.614 4.964 4.350 -0.001 0.000 0.277 12 E C 0.813 177.348 176.600 -0.109 0.000 0.898 12 E CA 0.168 56.495 56.400 -0.122 0.000 0.764 12 E CB 0.978 30.627 29.700 -0.085 0.000 1.216 12 E HN 1.266 nan 8.360 nan 0.000 0.419 13 G N 1.474 110.194 108.800 -0.133 0.000 2.792 13 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.147 13 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.147 13 G C 0.846 175.740 174.900 -0.010 0.000 1.838 13 G CA 0.927 45.952 45.100 -0.127 0.000 0.980 13 G HN 0.699 nan 8.290 nan 0.000 0.436 14 T N -2.667 111.969 114.554 0.136 0.000 3.040 14 T HA 0.241 4.591 4.350 -0.001 0.000 0.250 14 T C 0.552 175.479 174.700 0.378 0.000 1.058 14 T CA 0.723 62.972 62.100 0.250 0.000 0.988 14 T CB -0.196 68.808 68.868 0.228 0.000 0.993 14 T HN 0.782 nan 8.240 nan 0.000 0.519 15 Y N -0.763 119.523 120.300 -0.023 0.000 2.919 15 Y HA 0.598 5.147 4.550 -0.001 0.000 0.245 15 Y C 0.371 176.259 175.900 -0.020 0.000 0.959 15 Y CA -1.165 56.924 58.100 -0.019 0.000 1.118 15 Y CB 0.182 38.633 38.460 -0.014 0.000 1.224 15 Y HN 0.329 nan 8.280 nan 0.000 0.658 16 G N 0.305 109.072 108.800 -0.054 0.000 2.650 16 G HA2 0.022 3.982 3.960 -0.001 0.000 0.686 16 G HA3 0.022 3.982 3.960 -0.001 0.000 0.686 16 G C -0.528 174.285 174.900 -0.145 0.000 1.205 16 G CA -0.837 44.215 45.100 -0.081 0.000 0.781 16 G HN 0.951 nan 8.290 nan 0.000 0.648 17 V N -1.444 118.386 119.914 -0.140 0.000 3.015 17 V HA 0.160 4.279 4.120 -0.001 0.000 0.268 17 V C 1.208 177.113 176.094 -0.314 0.000 1.603 17 V CA 0.482 62.619 62.300 -0.272 0.000 1.542 17 V CB -0.204 31.406 31.823 -0.354 0.000 0.867 17 V HN 1.497 nan 8.190 nan 0.000 0.507 18 V N 5.206 124.873 119.914 -0.411 0.000 2.604 18 V HA 0.635 4.755 4.120 -0.001 0.000 0.305 18 V C -0.654 175.198 176.094 -0.404 0.000 1.043 18 V CA -0.647 61.489 62.300 -0.274 0.000 0.888 18 V CB 1.709 33.459 31.823 -0.122 0.000 0.995 18 V HN 0.767 nan 8.190 nan 0.000 0.429 19 Y N 1.501 121.835 120.300 0.056 0.000 2.524 19 Y HA 0.538 5.088 4.550 -0.001 0.000 0.344 19 Y C 0.218 176.153 175.900 0.058 0.000 1.012 19 Y CA -0.978 57.150 58.100 0.046 0.000 1.068 19 Y CB 1.693 40.167 38.460 0.023 0.000 1.249 19 Y HN 0.490 nan 8.280 nan 0.000 0.468 20 K N 1.658 122.178 120.400 0.199 0.000 2.249 20 K HA 0.775 5.095 4.320 -0.001 0.000 0.280 20 K C -1.093 175.507 176.600 0.000 0.000 1.033 20 K CA -0.205 56.099 56.287 0.028 0.000 0.946 20 K CB 0.497 32.921 32.500 -0.127 0.000 1.005 20 K HN 0.849 nan 8.250 nan 0.000 0.469 21 A N 3.873 126.658 122.820 -0.059 0.000 2.549 21 A HA 0.497 4.816 4.320 -0.001 0.000 0.297 21 A C -1.426 176.168 177.584 0.017 0.000 1.061 21 A CA -1.098 50.931 52.037 -0.013 0.000 0.690 21 A CB 1.169 20.162 19.000 -0.011 0.000 1.287 21 A HN 0.926 nan 8.150 nan 0.000 0.402 22 R N 1.548 122.081 120.500 0.056 0.000 2.664 22 R HA 0.522 4.861 4.340 -0.001 0.000 0.286 22 R C -0.731 175.650 176.300 0.135 0.000 0.967 22 R CA -0.852 55.293 56.100 0.075 0.000 0.933 22 R CB 1.102 31.400 30.300 -0.003 0.000 1.146 22 R HN 0.567 nan 8.270 nan 0.000 0.468 23 N N 1.809 120.563 118.700 0.091 0.000 2.431 23 N HA -0.014 4.726 4.740 -0.001 0.000 0.265 23 N C -0.087 175.361 175.510 -0.105 0.000 1.184 23 N CA 0.139 53.127 53.050 -0.104 0.000 0.943 23 N CB 1.094 39.529 38.487 -0.088 0.000 1.080 23 N HN 0.583 nan 8.380 nan 0.000 0.477 24 K N 2.773 123.085 120.400 -0.147 0.000 2.360 24 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 24 K C 1.351 177.895 176.600 -0.094 0.000 1.046 24 K CA 0.936 57.162 56.287 -0.102 0.000 0.945 24 K CB 0.345 32.782 32.500 -0.106 0.000 0.750 24 K HN 0.528 nan 8.250 nan 0.000 0.464 25 L N -1.037 120.116 121.223 -0.117 0.000 2.445 25 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 25 L C 2.167 178.994 176.870 -0.070 0.000 1.053 25 L CA 0.919 55.702 54.840 -0.094 0.000 0.841 25 L CB 0.065 42.056 42.059 -0.114 0.000 1.074 25 L HN 0.218 nan 8.230 nan 0.000 0.479 26 T N -4.656 109.855 114.554 -0.071 0.000 3.015 26 T HA 0.260 4.610 4.350 -0.001 0.000 0.250 26 T C 1.479 176.163 174.700 -0.026 0.000 1.057 26 T CA 0.669 62.744 62.100 -0.042 0.000 1.066 26 T CB 0.916 69.764 68.868 -0.034 0.000 0.959 26 T HN 0.377 nan 8.240 nan 0.000 0.488 27 G N 1.399 110.183 108.800 -0.027 0.000 2.213 27 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.236 27 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.236 27 G C -0.085 174.819 174.900 0.007 0.000 0.991 27 G CA 0.138 45.231 45.100 -0.013 0.000 0.629 27 G HN 0.835 nan 8.290 nan 0.000 0.517 28 E N 0.912 121.125 120.200 0.023 0.000 2.558 28 E HA 0.321 4.670 4.350 -0.001 0.000 0.255 28 E C 0.479 177.122 176.600 0.073 0.000 0.968 28 E CA -0.133 56.301 56.400 0.056 0.000 0.939 28 E CB 0.458 30.205 29.700 0.077 0.000 0.921 28 E HN 0.202 nan 8.360 nan 0.000 0.477 29 V N 6.155 126.101 119.914 0.054 0.000 2.498 29 V HA 0.251 4.370 4.120 -0.001 0.000 0.279 29 V C 0.220 176.375 176.094 0.103 0.000 1.048 29 V CA -0.222 62.084 62.300 0.009 0.000 0.967 29 V CB 0.897 32.658 31.823 -0.104 0.000 0.988 29 V HN 0.554 nan 8.190 nan 0.000 0.473 30 V N 2.414 122.381 119.914 0.087 0.000 3.102 30 V HA 1.021 5.141 4.120 -0.001 0.000 0.312 30 V C -0.155 176.056 176.094 0.196 0.000 1.135 30 V CA -0.983 61.414 62.300 0.162 0.000 1.022 30 V CB 1.999 33.866 31.823 0.074 0.000 1.056 30 V HN 0.999 nan 8.190 nan 0.000 0.436 31 A N 3.162 126.163 122.820 0.302 0.000 2.292 31 A HA 0.835 5.155 4.320 -0.001 0.000 0.319 31 A C -0.651 177.065 177.584 0.220 0.000 1.206 31 A CA -0.649 51.572 52.037 0.307 0.000 0.835 31 A CB 0.762 19.948 19.000 0.312 0.000 1.164 31 A HN 1.004 nan 8.150 nan 0.000 0.505 32 L N 2.810 124.132 121.223 0.165 0.000 2.316 32 L HA 0.398 4.738 4.340 -0.001 0.000 0.280 32 L C 0.038 177.059 176.870 0.252 0.000 1.006 32 L CA -0.370 54.540 54.840 0.115 0.000 0.836 32 L CB 1.521 43.581 42.059 0.001 0.000 1.221 32 L HN 0.746 nan 8.230 nan 0.000 0.418 33 K N 5.000 125.556 120.400 0.260 0.000 2.263 33 K HA 0.286 4.605 4.320 -0.001 0.000 0.272 33 K C -0.682 176.007 176.600 0.148 0.000 1.033 33 K CA -0.604 55.790 56.287 0.179 0.000 0.884 33 K CB 1.284 33.903 32.500 0.198 0.000 1.107 33 K HN 0.408 nan 8.250 nan 0.000 0.460 34 K N 5.425 125.889 120.400 0.106 0.000 2.211 34 K HA 0.322 4.642 4.320 -0.001 0.000 0.275 34 K C -0.970 175.550 176.600 -0.133 0.000 1.024 34 K CA -0.519 55.739 56.287 -0.048 0.000 0.887 34 K CB 0.701 33.283 32.500 0.136 0.000 1.084 34 K HN 0.495 nan 8.250 nan 0.000 0.463 35 I N 4.504 124.959 120.570 -0.192 0.000 2.433 35 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 35 I C -0.299 175.760 176.117 -0.096 0.000 1.001 35 I CA -0.930 60.311 61.300 -0.098 0.000 1.119 35 I CB 1.941 39.933 38.000 -0.015 0.000 1.289 35 I HN 0.519 nan 8.210 nan 0.000 0.438 36 R N 5.547 126.027 120.500 -0.033 0.000 2.457 36 R HA 0.531 4.870 4.340 -0.001 0.000 0.284 36 R C 0.159 176.465 176.300 0.010 0.000 1.024 36 R CA -0.534 55.554 56.100 -0.020 0.000 1.025 36 R CB 1.092 31.391 30.300 -0.001 0.000 1.063 36 R HN 0.617 nan 8.270 nan 0.000 0.493 37 L N 0.930 122.161 121.223 0.012 0.000 2.731 37 L HA 0.113 4.452 4.340 -0.001 0.000 0.240 37 L C -0.525 176.361 176.870 0.028 0.000 1.120 37 L CA -0.263 54.594 54.840 0.029 0.000 0.913 37 L CB -0.113 41.975 42.059 0.048 0.000 1.213 37 L HN 0.710 nan 8.230 nan 0.000 0.515 38 D N 0.378 120.792 120.400 0.022 0.000 3.350 38 D HA -0.231 4.409 4.640 -0.001 0.000 0.192 38 D C 1.068 177.381 176.300 0.021 0.000 1.258 38 D CA 0.873 54.885 54.000 0.020 0.000 0.762 38 D CB -1.477 39.334 40.800 0.019 0.000 0.888 38 D HN 0.279 nan 8.370 nan 0.000 0.415 39 T N -0.113 114.455 114.554 0.023 0.000 2.094 39 T HA -0.441 3.908 4.350 -0.001 0.000 0.168 39 T C 0.952 175.665 174.700 0.020 0.000 1.703 39 T CA 1.911 64.024 62.100 0.022 0.000 0.917 39 T CB -0.456 68.422 68.868 0.017 0.000 0.769 39 T HN 0.689 nan 8.240 nan 0.000 0.444 40 E N 2.053 122.263 120.200 0.016 0.000 2.341 40 E HA 0.211 4.561 4.350 -0.001 0.000 0.279 40 E C 0.075 176.683 176.600 0.013 0.000 1.395 40 E CA 0.064 56.472 56.400 0.014 0.000 1.648 40 E CB -0.127 29.580 29.700 0.012 0.000 1.524 40 E HN 0.695 nan 8.360 nan 0.000 0.462 41 T N -0.463 114.100 114.554 0.015 0.000 3.525 41 T HA 0.097 4.447 4.350 -0.001 0.000 0.286 41 T C 1.081 175.788 174.700 0.012 0.000 0.944 41 T CA -0.301 61.806 62.100 0.012 0.000 1.063 41 T CB 0.324 69.199 68.868 0.011 0.000 1.179 41 T HN 0.011 nan 8.240 nan 0.000 0.493 42 E N 0.245 120.454 120.200 0.014 0.000 2.505 42 E HA 0.438 4.787 4.350 -0.001 0.000 0.212 42 E C 1.105 177.716 176.600 0.018 0.000 0.825 42 E CA 0.960 57.368 56.400 0.012 0.000 1.333 42 E CB 1.182 30.886 29.700 0.006 0.000 1.319 42 E HN 0.545 nan 8.360 nan 0.000 0.658 43 G N 1.039 109.855 108.800 0.028 0.000 2.553 43 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.242 43 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.242 43 G C -0.090 174.835 174.900 0.042 0.000 1.277 43 G CA -0.187 44.940 45.100 0.044 0.000 0.910 43 G HN 0.088 nan 8.290 nan 0.000 0.576 44 V N 4.188 124.131 119.914 0.047 0.000 2.485 44 V HA 0.329 4.448 4.120 -0.001 0.000 0.287 44 V C -0.974 175.116 176.094 -0.006 0.000 1.022 44 V CA -0.092 62.217 62.300 0.015 0.000 1.067 44 V CB 0.684 32.503 31.823 -0.007 0.000 0.967 44 V HN 0.690 nan 8.190 nan 0.000 0.479 45 P HA 0.055 nan 4.420 nan 0.000 0.267 45 P C 1.006 178.249 177.300 -0.096 0.000 1.200 45 P CA 0.065 63.126 63.100 -0.066 0.000 0.772 45 P CB 0.658 32.296 31.700 -0.103 0.000 0.855 46 S N 0.768 116.411 115.700 -0.096 0.000 2.400 46 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 46 S C 1.909 176.437 174.600 -0.119 0.000 1.025 46 S CA 1.925 60.076 58.200 -0.081 0.000 0.993 46 S CB -1.512 61.650 63.200 -0.064 0.000 0.808 46 S HN 0.555 nan 8.310 nan 0.000 0.478 47 T N 1.074 115.488 114.554 -0.233 0.000 2.881 47 T HA 0.156 4.506 4.350 -0.001 0.000 0.270 47 T C 1.748 176.288 174.700 -0.268 0.000 1.068 47 T CA 1.323 63.208 62.100 -0.357 0.000 1.131 47 T CB -0.637 67.838 68.868 -0.656 0.000 0.871 47 T HN 0.649 nan 8.240 nan 0.000 0.479 48 A N 0.050 122.780 122.820 -0.149 0.000 1.956 48 A HA 0.239 4.559 4.320 -0.001 0.000 0.212 48 A C 2.054 179.673 177.584 0.057 0.000 1.188 48 A CA 0.396 52.502 52.037 0.116 0.000 0.675 48 A CB -0.496 18.632 19.000 0.215 0.000 0.845 48 A HN 0.477 nan 8.150 nan 0.000 0.455 49 I N 0.328 120.900 120.570 0.003 0.000 2.087 49 I HA -0.352 3.817 4.170 -0.001 0.000 0.240 49 I C 2.693 178.822 176.117 0.019 0.000 1.054 49 I CA 1.913 63.215 61.300 0.004 0.000 1.311 49 I CB -0.211 37.784 38.000 -0.008 0.000 1.024 49 I HN 0.271 nan 8.210 nan 0.000 0.402 50 R N -0.266 120.243 120.500 0.015 0.000 2.092 50 R HA -0.209 4.131 4.340 -0.001 0.000 0.231 50 R C 2.230 178.578 176.300 0.080 0.000 1.119 50 R CA 1.603 57.724 56.100 0.036 0.000 0.970 50 R CB -0.455 29.858 30.300 0.021 0.000 0.864 50 R HN 0.489 nan 8.270 nan 0.000 0.440 51 E N 1.303 121.571 120.200 0.112 0.000 2.031 51 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 51 E C 1.863 178.538 176.600 0.125 0.000 0.994 51 E CA 1.331 57.842 56.400 0.185 0.000 0.800 51 E CB -0.060 29.810 29.700 0.283 0.000 0.752 51 E HN 0.269 nan 8.360 nan 0.000 0.447 52 I N 1.138 121.760 120.570 0.087 0.000 2.202 52 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 52 I C 2.692 178.819 176.117 0.016 0.000 1.091 52 I CA 1.323 62.644 61.300 0.034 0.000 1.368 52 I CB -0.346 37.658 38.000 0.008 0.000 1.058 52 I HN 0.224 nan 8.210 nan 0.000 0.410 53 S N 1.171 116.885 115.700 0.023 0.000 2.383 53 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 53 S C 1.955 176.564 174.600 0.016 0.000 1.026 53 S CA 0.905 59.114 58.200 0.016 0.000 0.981 53 S CB -0.761 62.449 63.200 0.017 0.000 0.818 53 S HN 0.392 nan 8.310 nan 0.000 0.472 54 L N -0.011 121.227 121.223 0.025 0.000 2.095 54 L HA 0.079 4.418 4.340 -0.001 0.000 0.204 54 L C 2.460 179.294 176.870 -0.060 0.000 1.080 54 L CA 0.420 55.272 54.840 0.019 0.000 0.759 54 L CB -0.583 41.526 42.059 0.083 0.000 0.914 54 L HN 0.263 nan 8.230 nan 0.000 0.439 55 L N 0.287 121.445 121.223 -0.109 0.000 2.127 55 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 55 L C 2.562 179.383 176.870 -0.081 0.000 1.089 55 L CA 1.624 56.358 54.840 -0.178 0.000 0.757 55 L CB -0.981 41.017 42.059 -0.101 0.000 0.899 55 L HN 0.177 nan 8.230 nan 0.000 0.434 56 K N 0.264 120.642 120.400 -0.036 0.000 2.152 56 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 56 K C 1.377 177.986 176.600 0.015 0.000 1.048 56 K CA 1.531 57.811 56.287 -0.012 0.000 0.933 56 K CB -0.008 32.490 32.500 -0.002 0.000 0.721 56 K HN 0.647 nan 8.250 nan 0.000 0.447 57 E N -0.076 120.143 120.200 0.031 0.000 2.499 57 E HA 0.070 4.420 4.350 -0.001 0.000 0.199 57 E C 0.377 177.071 176.600 0.157 0.000 1.016 57 E CA -0.093 56.362 56.400 0.092 0.000 0.933 57 E CB 0.091 29.849 29.700 0.097 0.000 1.050 57 E HN 0.090 nan 8.360 nan 0.000 0.462 58 L N 2.104 123.370 121.223 0.073 0.000 3.047 58 L HA 0.254 4.593 4.340 -0.001 0.000 0.242 58 L C -0.061 176.798 176.870 -0.018 0.000 1.315 58 L CA -0.382 54.517 54.840 0.098 0.000 1.042 58 L CB 0.104 42.098 42.059 -0.109 0.000 1.420 58 L HN 0.187 nan 8.230 nan 0.000 0.517 59 N N 1.306 120.010 118.700 0.006 0.000 2.408 59 N HA 0.146 4.886 4.740 -0.001 0.000 0.257 59 N C -1.070 174.204 175.510 -0.393 0.000 1.064 59 N CA -0.065 52.909 53.050 -0.127 0.000 0.952 59 N CB 0.541 39.004 38.487 -0.040 0.000 1.093 59 N HN 0.373 nan 8.380 nan 0.000 0.490 60 H N 2.783 121.542 119.070 -0.519 0.000 3.094 60 H HA 0.257 4.813 4.556 -0.001 0.000 0.346 60 H C -2.261 172.859 175.328 -0.346 0.000 1.238 60 H CA -0.954 54.699 56.048 -0.659 0.000 1.209 60 H CB 1.745 30.853 29.762 -1.091 0.000 1.911 60 H HN 0.320 nan 8.280 nan 0.000 0.540 61 P HA -0.041 nan 4.420 nan 0.000 0.221 61 P C -0.291 176.926 177.300 -0.140 0.000 1.145 61 P CA 1.258 64.142 63.100 -0.360 0.000 0.795 61 P CB 0.191 31.649 31.700 -0.404 0.000 0.775 62 N N -1.035 117.725 118.700 0.100 0.000 2.273 62 N HA 0.218 4.958 4.740 -0.001 0.000 0.231 62 N C -0.215 175.333 175.510 0.063 0.000 1.134 62 N CA -0.043 53.063 53.050 0.094 0.000 0.856 62 N CB 0.202 38.732 38.487 0.072 0.000 1.068 62 N HN 0.137 nan 8.380 nan 0.000 0.510 63 I N 0.919 121.518 120.570 0.048 0.000 2.498 63 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 63 I C 0.141 176.264 176.117 0.009 0.000 1.032 63 I CA -1.553 59.769 61.300 0.037 0.000 1.073 63 I CB 1.932 39.918 38.000 -0.025 0.000 1.251 63 I HN -0.166 nan 8.210 nan 0.000 0.426 64 V N 2.817 122.756 119.914 0.040 0.000 2.644 64 V HA 0.032 4.152 4.120 -0.001 0.000 0.305 64 V C 0.530 176.684 176.094 0.100 0.000 1.053 64 V CA -0.267 62.062 62.300 0.048 0.000 1.186 64 V CB -0.162 31.666 31.823 0.008 0.000 0.895 64 V HN 0.740 nan 8.190 nan 0.000 0.490 65 K N 3.554 124.018 120.400 0.107 0.000 2.312 65 K HA 0.336 4.656 4.320 -0.001 0.000 0.287 65 K C -0.605 176.093 176.600 0.162 0.000 1.062 65 K CA -0.666 55.672 56.287 0.086 0.000 0.934 65 K CB 1.144 33.665 32.500 0.035 0.000 1.027 65 K HN 0.763 nan 8.250 nan 0.000 0.478 66 L N 5.981 127.237 121.223 0.056 0.000 2.313 66 L HA 0.127 4.466 4.340 -0.001 0.000 0.282 66 L C 0.536 177.327 176.870 -0.133 0.000 1.092 66 L CA 0.368 55.110 54.840 -0.162 0.000 0.831 66 L CB 0.589 42.525 42.059 -0.205 0.000 1.159 66 L HN 0.763 nan 8.230 nan 0.000 0.442 67 L N 3.084 124.210 121.223 -0.162 0.000 2.357 67 L HA 0.359 4.698 4.340 -0.001 0.000 0.211 67 L C -0.022 176.808 176.870 -0.067 0.000 1.075 67 L CA 0.288 55.086 54.840 -0.069 0.000 0.830 67 L CB 0.120 42.172 42.059 -0.013 0.000 0.996 67 L HN 0.666 nan 8.230 nan 0.000 0.467 68 D N -2.086 118.240 120.400 -0.123 0.000 2.648 68 D HA 0.367 5.007 4.640 -0.001 0.000 0.244 68 D C -1.532 174.708 176.300 -0.100 0.000 1.244 68 D CA -0.157 53.803 54.000 -0.067 0.000 0.772 68 D CB 2.773 43.580 40.800 0.012 0.000 1.379 68 D HN -0.381 nan 8.370 nan 0.000 0.428 69 V N 2.551 122.447 119.914 -0.031 0.000 2.488 69 V HA 0.463 4.583 4.120 -0.001 0.000 0.293 69 V C -0.331 175.805 176.094 0.071 0.000 1.027 69 V CA -0.520 61.775 62.300 -0.009 0.000 0.862 69 V CB 1.440 33.247 31.823 -0.028 0.000 1.008 69 V HN 0.408 nan 8.190 nan 0.000 0.428 70 I N 4.464 125.111 120.570 0.129 0.000 2.312 70 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 70 I C 0.191 176.457 176.117 0.249 0.000 1.008 70 I CA -0.091 61.325 61.300 0.193 0.000 1.226 70 I CB 0.796 38.931 38.000 0.223 0.000 1.371 70 I HN 0.652 nan 8.210 nan 0.000 0.468 71 H N 5.831 124.953 119.070 0.087 0.000 2.340 71 H HA 0.229 4.785 4.556 -0.001 0.000 0.233 71 H C 0.300 175.659 175.328 0.052 0.000 1.435 71 H CA -0.639 55.442 56.048 0.056 0.000 1.389 71 H CB 0.536 30.320 29.762 0.036 0.000 1.491 71 H HN 0.747 nan 8.280 nan 0.000 0.518 72 T N -1.171 113.487 114.554 0.173 0.000 2.640 72 T HA -0.108 4.242 4.350 -0.001 0.000 0.316 72 T C 1.445 176.150 174.700 0.008 0.000 1.036 72 T CA 0.078 62.221 62.100 0.070 0.000 1.009 72 T CB 1.099 70.028 68.868 0.102 0.000 1.017 72 T HN 0.785 nan 8.240 nan 0.000 0.530 73 E N 0.843 121.034 120.200 -0.015 0.000 2.204 73 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 73 E C 1.310 177.919 176.600 0.015 0.000 0.989 73 E CA 1.670 58.050 56.400 -0.034 0.000 0.824 73 E CB -0.272 29.413 29.700 -0.025 0.000 0.756 73 E HN 0.848 nan 8.360 nan 0.000 0.477 74 N N -0.493 118.230 118.700 0.038 0.000 2.273 74 N HA 0.146 4.886 4.740 -0.001 0.000 0.192 74 N C -0.402 175.128 175.510 0.033 0.000 1.132 74 N CA -0.124 52.949 53.050 0.038 0.000 0.887 74 N CB 0.582 39.087 38.487 0.031 0.000 1.048 74 N HN -0.078 nan 8.380 nan 0.000 0.490 75 K N -0.088 120.336 120.400 0.040 0.000 2.482 75 K HA 0.466 4.786 4.320 -0.001 0.000 0.257 75 K C -1.828 174.749 176.600 -0.038 0.000 0.969 75 K CA -0.936 55.313 56.287 -0.063 0.000 0.842 75 K CB 2.545 34.947 32.500 -0.163 0.000 1.359 75 K HN -0.113 nan 8.250 nan 0.000 0.441 76 L N 1.919 123.019 121.223 -0.205 0.000 2.385 76 L HA 0.453 4.792 4.340 -0.001 0.000 0.273 76 L C -1.854 174.825 176.870 -0.318 0.000 0.990 76 L CA -0.433 54.298 54.840 -0.182 0.000 0.821 76 L CB 1.125 43.066 42.059 -0.197 0.000 1.279 76 L HN 0.482 nan 8.230 nan 0.000 0.412 77 Y N 5.125 125.422 120.300 -0.006 0.000 2.326 77 Y HA 0.537 5.087 4.550 -0.001 0.000 0.331 77 Y C -0.534 175.314 175.900 -0.086 0.000 0.962 77 Y CA -0.785 57.297 58.100 -0.031 0.000 1.167 77 Y CB 1.525 39.969 38.460 -0.027 0.000 1.148 77 Y HN 0.316 nan 8.280 nan 0.000 0.463 78 L N 4.452 125.698 121.223 0.038 0.000 2.312 78 L HA 0.634 4.974 4.340 -0.001 0.000 0.281 78 L C -0.500 176.216 176.870 -0.257 0.000 1.070 78 L CA -1.114 53.618 54.840 -0.181 0.000 0.805 78 L CB 1.010 42.905 42.059 -0.273 0.000 1.174 78 L HN 0.244 nan 8.230 nan 0.000 0.434 79 V N 3.329 123.007 119.914 -0.394 0.000 2.417 79 V HA 0.495 4.615 4.120 -0.001 0.000 0.291 79 V C -0.380 175.457 176.094 -0.428 0.000 1.024 79 V CA -0.293 61.819 62.300 -0.313 0.000 0.861 79 V CB 1.470 33.158 31.823 -0.225 0.000 0.985 79 V HN 0.434 nan 8.190 nan 0.000 0.436 80 F N 1.610 121.555 119.950 -0.009 0.000 2.577 80 F HA 0.472 4.999 4.527 -0.001 0.000 0.318 80 F C 0.583 176.411 175.800 0.047 0.000 1.065 80 F CA -1.066 56.943 58.000 0.016 0.000 0.929 80 F CB 1.496 40.505 39.000 0.015 0.000 1.237 80 F HN 0.634 nan 8.300 nan 0.000 0.468 81 E N 1.262 121.610 120.200 0.245 0.000 2.452 81 E HA 0.019 4.368 4.350 -0.001 0.000 0.261 81 E C -0.961 175.764 176.600 0.207 0.000 0.987 81 E CA -0.249 56.262 56.400 0.184 0.000 0.926 81 E CB 0.552 30.318 29.700 0.111 0.000 0.934 81 E HN 0.464 nan 8.360 nan 0.000 0.452 82 F N 3.607 123.603 119.950 0.076 0.000 2.443 82 F HA 0.345 4.872 4.527 -0.001 0.000 0.353 82 F C -1.095 174.733 175.800 0.047 0.000 1.101 82 F CA -0.442 57.596 58.000 0.063 0.000 1.226 82 F CB 0.470 39.507 39.000 0.062 0.000 1.140 82 F HN 0.400 nan 8.300 nan 0.000 0.557 83 L N 6.203 126.902 121.223 -0.873 0.000 2.370 83 L HA 0.280 4.620 4.340 -0.001 0.000 0.266 83 L C 0.662 176.895 176.870 -1.062 0.000 1.002 83 L CA -0.582 53.830 54.840 -0.713 0.000 0.818 83 L CB 1.807 43.665 42.059 -0.335 0.000 1.325 83 L HN 0.693 nan 8.230 nan 0.000 0.418 84 H N 0.473 119.142 119.070 -0.668 0.000 2.595 84 H HA 0.242 4.798 4.556 -0.001 0.000 0.265 84 H C -0.409 174.835 175.328 -0.139 0.000 0.953 84 H CA 0.141 55.981 56.048 -0.347 0.000 1.197 84 H CB 0.722 30.492 29.762 0.014 0.000 1.438 84 H HN 0.673 nan 8.280 nan 0.000 0.531 85 Q N 0.672 120.134 119.800 -0.562 0.000 2.590 85 Q HA 0.355 4.695 4.340 -0.001 0.000 0.295 85 Q C -1.822 174.023 176.000 -0.259 0.000 0.973 85 Q CA -1.027 54.538 55.803 -0.397 0.000 0.768 85 Q CB 1.824 30.313 28.738 -0.414 0.000 1.479 85 Q HN 0.157 nan 8.270 nan 0.000 0.419 86 D N 0.111 120.406 120.400 -0.174 0.000 2.268 86 D HA 0.206 4.846 4.640 -0.001 0.000 0.249 86 D C 0.559 176.817 176.300 -0.071 0.000 1.008 86 D CA -0.891 53.026 54.000 -0.139 0.000 0.939 86 D CB 1.161 41.887 40.800 -0.123 0.000 1.170 86 D HN 0.493 nan 8.370 nan 0.000 0.468 87 L N 0.817 121.992 121.223 -0.080 0.000 2.129 87 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 87 L C 2.034 178.962 176.870 0.097 0.000 1.087 87 L CA 1.930 56.781 54.840 0.018 0.000 0.757 87 L CB -0.763 41.268 42.059 -0.046 0.000 0.896 87 L HN 0.703 nan 8.230 nan 0.000 0.434 88 K N -0.362 120.057 120.400 0.032 0.000 2.057 88 K HA -0.274 4.045 4.320 -0.001 0.000 0.207 88 K C 2.302 178.933 176.600 0.052 0.000 1.049 88 K CA 1.844 58.158 56.287 0.045 0.000 0.931 88 K CB -0.115 32.394 32.500 0.015 0.000 0.714 88 K HN 0.324 nan 8.250 nan 0.000 0.440 89 K N -0.109 120.314 120.400 0.039 0.000 2.057 89 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 89 K C 1.984 178.630 176.600 0.077 0.000 1.049 89 K CA 1.387 57.695 56.287 0.034 0.000 0.931 89 K CB -0.341 32.160 32.500 0.002 0.000 0.714 89 K HN 0.132 nan 8.250 nan 0.000 0.440 90 F N 1.217 121.153 119.950 -0.022 0.000 2.075 90 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 90 F C 1.950 177.766 175.800 0.027 0.000 1.113 90 F CA 1.769 59.777 58.000 0.013 0.000 1.218 90 F CB -0.196 38.839 39.000 0.057 0.000 0.984 90 F HN -0.000 nan 8.300 nan 0.000 0.472 91 M N -0.203 119.426 119.600 0.049 0.000 2.213 91 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 91 M C 1.679 177.934 176.300 -0.074 0.000 1.062 91 M CA 1.516 56.794 55.300 -0.037 0.000 1.105 91 M CB -0.543 32.103 32.600 0.077 0.000 1.385 91 M HN 0.081 nan 8.290 nan 0.000 0.417 92 D N 0.744 121.122 120.400 -0.036 0.000 2.078 92 D HA -0.090 4.549 4.640 -0.001 0.000 0.193 92 D C 1.947 178.198 176.300 -0.081 0.000 0.990 92 D CA 1.752 55.730 54.000 -0.038 0.000 0.827 92 D CB -0.220 40.574 40.800 -0.010 0.000 0.975 92 D HN 0.299 nan 8.370 nan 0.000 0.451 93 A N 0.018 122.774 122.820 -0.106 0.000 2.131 93 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 93 A C 2.041 179.507 177.584 -0.196 0.000 1.158 93 A CA 1.407 53.365 52.037 -0.132 0.000 0.665 93 A CB -0.191 18.738 19.000 -0.119 0.000 0.795 93 A HN 0.144 nan 8.150 nan 0.000 0.460 94 S N -0.760 114.782 115.700 -0.264 0.000 2.577 94 S HA 0.406 4.876 4.470 -0.001 0.000 0.219 94 S C 1.834 176.340 174.600 -0.156 0.000 0.962 94 S CA 0.324 58.365 58.200 -0.266 0.000 0.921 94 S CB 0.138 63.085 63.200 -0.423 0.000 0.789 94 S HN 0.742 nan 8.310 nan 0.000 0.497 95 A N 2.219 124.970 122.820 -0.115 0.000 1.884 95 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 95 A C 1.997 179.537 177.584 -0.073 0.000 1.197 95 A CA 1.399 53.389 52.037 -0.079 0.000 0.637 95 A CB -0.669 18.296 19.000 -0.059 0.000 0.827 95 A HN 0.502 nan 8.150 nan 0.000 0.450 96 L N -1.669 119.511 121.223 -0.071 0.000 2.068 96 L HA -0.056 4.284 4.340 -0.001 0.000 0.204 96 L C 2.467 179.300 176.870 -0.061 0.000 1.076 96 L CA 2.380 57.184 54.840 -0.060 0.000 0.753 96 L CB -0.789 41.239 42.059 -0.052 0.000 0.910 96 L HN 0.410 nan 8.230 nan 0.000 0.439 97 T N -0.418 114.091 114.554 -0.075 0.000 3.043 97 T HA 0.216 4.566 4.350 -0.001 0.000 0.263 97 T C 0.685 175.347 174.700 -0.064 0.000 1.094 97 T CA 0.760 62.819 62.100 -0.068 0.000 1.127 97 T CB -0.266 68.551 68.868 -0.084 0.000 0.905 97 T HN 0.724 nan 8.240 nan 0.000 0.490 98 G N 0.713 109.465 108.800 -0.081 0.000 2.758 98 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.686 98 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.686 98 G C -0.779 174.083 174.900 -0.063 0.000 1.389 98 G CA -0.694 44.369 45.100 -0.061 0.000 0.845 98 G HN 0.440 nan 8.290 nan 0.000 0.572 99 I N 1.836 122.397 120.570 -0.016 0.000 2.362 99 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 99 I C -1.901 174.253 176.117 0.061 0.000 0.994 99 I CA -2.053 59.273 61.300 0.043 0.000 1.158 99 I CB 2.084 40.164 38.000 0.134 0.000 1.315 99 I HN 0.255 nan 8.210 nan 0.000 0.451 100 P HA -0.081 nan 4.420 nan 0.000 0.263 100 P C 0.641 177.967 177.300 0.042 0.000 1.175 100 P CA -0.118 63.008 63.100 0.043 0.000 0.761 100 P CB 0.642 32.365 31.700 0.038 0.000 0.794 101 L N 7.516 128.766 121.223 0.046 0.000 2.042 101 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 101 L C -0.927 175.960 176.870 0.028 0.000 1.076 101 L CA 2.423 57.306 54.840 0.070 0.000 0.749 101 L CB -1.879 40.228 42.059 0.079 0.000 0.893 101 L HN 0.391 nan 8.230 nan 0.000 0.432 102 P HA -0.164 nan 4.420 nan 0.000 0.217 102 P C 1.929 179.183 177.300 -0.076 0.000 1.150 102 P CA 1.170 64.230 63.100 -0.066 0.000 0.832 102 P CB -0.088 31.573 31.700 -0.064 0.000 0.787 103 L N -0.763 120.405 121.223 -0.091 0.000 2.056 103 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 103 L C 2.239 178.975 176.870 -0.222 0.000 1.078 103 L CA 1.558 56.263 54.840 -0.225 0.000 0.749 103 L CB -1.123 40.776 42.059 -0.267 0.000 0.901 103 L HN -0.160 nan 8.230 nan 0.000 0.433 104 I N -0.359 120.201 120.570 -0.017 0.000 2.113 104 I HA -0.411 3.758 4.170 -0.001 0.000 0.242 104 I C 2.582 178.822 176.117 0.205 0.000 1.064 104 I CA 1.858 63.255 61.300 0.162 0.000 1.320 104 I CB -0.506 37.657 38.000 0.272 0.000 1.028 104 I HN 0.331 nan 8.210 nan 0.000 0.406 105 K N 0.537 121.023 120.400 0.144 0.000 2.020 105 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 105 K C 2.406 179.114 176.600 0.181 0.000 1.050 105 K CA 2.186 58.534 56.287 0.101 0.000 0.929 105 K CB -0.194 32.194 32.500 -0.188 0.000 0.714 105 K HN 0.164 nan 8.250 nan 0.000 0.443 106 S N -0.626 115.119 115.700 0.075 0.000 2.356 106 S HA -0.168 4.302 4.470 -0.001 0.000 0.223 106 S C 1.969 176.721 174.600 0.254 0.000 1.032 106 S CA 1.098 59.366 58.200 0.113 0.000 1.005 106 S CB -0.427 62.786 63.200 0.022 0.000 0.867 106 S HN 0.366 nan 8.310 nan 0.000 0.449 107 Y N 1.181 121.516 120.300 0.059 0.000 2.128 107 Y HA -0.072 4.477 4.550 -0.001 0.000 0.284 107 Y C 2.364 178.279 175.900 0.025 0.000 1.154 107 Y CA 0.912 59.026 58.100 0.024 0.000 1.149 107 Y CB -1.262 37.211 38.460 0.022 0.000 0.976 107 Y HN 0.323 nan 8.280 nan 0.000 0.505 108 L N -1.029 120.337 121.223 0.239 0.000 2.056 108 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 108 L C 2.245 179.145 176.870 0.050 0.000 1.078 108 L CA 1.404 56.318 54.840 0.123 0.000 0.749 108 L CB -1.136 40.956 42.059 0.055 0.000 0.901 108 L HN 0.103 nan 8.230 nan 0.000 0.433 109 F N 0.279 120.120 119.950 -0.181 0.000 2.161 109 F HA -0.271 4.256 4.527 -0.001 0.000 0.300 109 F C 2.399 178.033 175.800 -0.277 0.000 1.089 109 F CA 2.058 59.718 58.000 -0.566 0.000 1.282 109 F CB -0.212 38.430 39.000 -0.596 0.000 1.010 109 F HN 0.273 nan 8.300 nan 0.000 0.485 110 Q N -0.234 119.507 119.800 -0.098 0.000 2.163 110 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 110 Q C 2.343 178.247 176.000 -0.160 0.000 0.954 110 Q CA 1.245 56.962 55.803 -0.143 0.000 0.851 110 Q CB -0.180 28.548 28.738 -0.017 0.000 0.928 110 Q HN 0.437 nan 8.270 nan 0.000 0.459 111 L N 0.527 121.671 121.223 -0.130 0.000 1.990 111 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 111 L C 2.316 179.080 176.870 -0.177 0.000 1.072 111 L CA 1.277 56.031 54.840 -0.144 0.000 0.755 111 L CB -0.571 41.421 42.059 -0.112 0.000 0.889 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 L N -0.897 120.206 121.223 -0.199 0.000 2.079 112 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 112 L C 2.726 179.442 176.870 -0.256 0.000 1.081 112 L CA 1.282 55.998 54.840 -0.207 0.000 0.752 112 L CB -0.510 41.430 42.059 -0.200 0.000 0.896 112 L HN 0.351 nan 8.230 nan 0.000 0.433 113 Q N -0.306 119.285 119.800 -0.348 0.000 2.020 113 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 113 Q C 2.335 178.145 176.000 -0.316 0.000 0.982 113 Q CA 1.639 57.268 55.803 -0.291 0.000 0.838 113 Q CB -0.493 28.096 28.738 -0.249 0.000 0.899 113 Q HN 0.604 nan 8.270 nan 0.000 0.423 114 G N 0.670 109.294 108.800 -0.293 0.000 2.450 114 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 114 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 114 G C 1.322 176.074 174.900 -0.247 0.000 1.130 114 G CA 0.605 45.484 45.100 -0.369 0.000 0.760 114 G HN 0.211 nan 8.290 nan 0.000 0.557 115 L N 0.966 122.056 121.223 -0.222 0.000 2.131 115 L HA 0.345 4.685 4.340 -0.001 0.000 0.206 115 L C 3.052 179.756 176.870 -0.277 0.000 1.087 115 L CA 1.716 56.390 54.840 -0.277 0.000 0.767 115 L CB -0.625 41.250 42.059 -0.308 0.000 0.917 115 L HN 0.211 nan 8.230 nan 0.000 0.441 116 A N -0.863 121.866 122.820 -0.152 0.000 1.883 116 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 116 A C 2.290 179.898 177.584 0.040 0.000 1.186 116 A CA 1.995 54.019 52.037 -0.021 0.000 0.624 116 A CB -1.188 17.800 19.000 -0.019 0.000 0.822 116 A HN 0.488 nan 8.150 nan 0.000 0.444 117 F N 0.329 120.147 119.950 -0.220 0.000 2.069 117 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 117 F C 2.622 178.314 175.800 -0.180 0.000 1.113 117 F CA 1.778 59.618 58.000 -0.267 0.000 1.214 117 F CB -0.603 38.055 39.000 -0.570 0.000 0.978 117 F HN 0.328 nan 8.300 nan 0.000 0.474 118 C N 0.148 119.511 119.300 0.104 0.000 2.359 118 C HA -0.294 4.165 4.460 -0.001 0.000 0.277 118 C C 2.737 177.905 174.990 0.297 0.000 1.192 118 C CA 1.657 60.792 59.018 0.195 0.000 1.759 118 C CB -1.610 26.266 27.740 0.226 0.000 2.038 118 C HN 0.535 nan 8.230 nan 0.000 0.448 119 H N 0.987 120.177 119.070 0.200 0.000 2.353 119 H HA -0.081 4.474 4.556 -0.001 0.000 0.300 119 H C 2.517 177.983 175.328 0.229 0.000 1.090 119 H CA 2.014 58.228 56.048 0.277 0.000 1.327 119 H CB -0.784 29.105 29.762 0.212 0.000 1.383 119 H HN 0.644 nan 8.280 nan 0.000 0.508 120 S N -0.031 115.834 115.700 0.275 0.000 2.561 120 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 120 S C 0.694 175.340 174.600 0.076 0.000 0.977 120 S CA 0.472 58.767 58.200 0.158 0.000 0.926 120 S CB -0.220 63.047 63.200 0.112 0.000 0.769 120 S HN 0.408 nan 8.310 nan 0.000 0.533 121 H N 1.739 120.720 119.070 -0.148 0.000 2.472 121 H HA 0.390 4.946 4.556 -0.001 0.000 0.287 121 H C 0.462 175.694 175.328 -0.161 0.000 1.112 121 H CA -0.157 55.774 56.048 -0.196 0.000 1.021 121 H CB -0.018 29.583 29.762 -0.268 0.000 1.635 121 H HN 0.524 nan 8.280 nan 0.000 0.559 122 R N -1.541 118.869 120.500 -0.150 0.000 3.502 122 R HA -0.148 4.192 4.340 -0.001 0.000 0.266 122 R C -1.562 174.556 176.300 -0.303 0.000 1.077 122 R CA 0.610 56.315 56.100 -0.658 0.000 0.718 122 R CB -3.230 26.580 30.300 -0.816 0.000 1.120 122 R HN 0.100 nan 8.270 nan 0.000 0.457 123 V N 1.236 121.278 119.914 0.212 0.000 2.448 123 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 123 V C 0.461 176.898 176.094 0.572 0.000 1.025 123 V CA -0.849 61.666 62.300 0.359 0.000 0.859 123 V CB 1.779 33.793 31.823 0.318 0.000 0.988 123 V HN 0.296 nan 8.190 nan 0.000 0.431 124 L N 3.940 125.461 121.223 0.497 0.000 2.309 124 L HA 0.493 4.832 4.340 -0.001 0.000 0.282 124 L C 1.339 178.383 176.870 0.289 0.000 1.036 124 L CA -0.596 54.492 54.840 0.413 0.000 0.806 124 L CB 1.201 43.434 42.059 0.290 0.000 1.220 124 L HN 0.730 nan 8.230 nan 0.000 0.429 125 H N 4.035 123.192 119.070 0.145 0.000 2.384 125 H HA 0.058 4.614 4.556 -0.001 0.000 0.300 125 H C 0.733 176.025 175.328 -0.059 0.000 1.057 125 H CA 1.125 57.117 56.048 -0.093 0.000 1.370 125 H CB 0.559 30.163 29.762 -0.263 0.000 1.417 125 H HN 0.617 nan 8.280 nan 0.000 0.527 126 R N -0.207 120.406 120.500 0.187 0.000 3.989 126 R HA -0.195 4.144 4.340 -0.001 0.000 0.377 126 R C -0.613 175.755 176.300 0.113 0.000 1.158 126 R CA 1.148 57.322 56.100 0.124 0.000 1.035 126 R CB -1.655 28.702 30.300 0.095 0.000 1.557 126 R HN 0.351 nan 8.270 nan 0.000 0.551 127 D N -0.090 120.474 120.400 0.273 0.000 3.120 127 D HA 0.220 4.859 4.640 -0.001 0.000 0.331 127 D C -0.522 175.855 176.300 0.129 0.000 1.595 127 D CA -0.190 53.915 54.000 0.175 0.000 0.771 127 D CB 0.426 41.259 40.800 0.056 0.000 1.274 127 D HN 0.076 nan 8.370 nan 0.000 0.503 128 L N 1.849 123.055 121.223 -0.028 0.000 2.410 128 L HA 0.339 4.679 4.340 -0.001 0.000 0.273 128 L C 0.358 177.025 176.870 -0.338 0.000 1.152 128 L CA 0.442 55.109 54.840 -0.288 0.000 0.855 128 L CB 0.491 42.385 42.059 -0.275 0.000 1.129 128 L HN 0.138 nan 8.230 nan 0.000 0.463 129 K N 2.344 122.486 120.400 -0.430 0.000 2.653 129 K HA 0.250 4.570 4.320 -0.001 0.000 0.274 129 K C -2.891 173.475 176.600 -0.389 0.000 0.974 129 K CA -1.222 54.658 56.287 -0.677 0.000 0.868 129 K CB 1.299 33.439 32.500 -0.601 0.000 1.408 129 K HN -0.045 nan 8.250 nan 0.000 0.397 130 P HA -0.285 nan 4.420 nan 0.000 0.218 130 P C 1.113 178.337 177.300 -0.128 0.000 1.154 130 P CA 1.409 64.423 63.100 -0.143 0.000 0.872 130 P CB 0.164 31.848 31.700 -0.027 0.000 0.790 131 Q N -1.231 118.495 119.800 -0.123 0.000 2.291 131 Q HA -0.103 4.237 4.340 -0.001 0.000 0.205 131 Q C 0.633 176.559 176.000 -0.124 0.000 0.970 131 Q CA 0.907 56.647 55.803 -0.105 0.000 0.876 131 Q CB -0.248 28.436 28.738 -0.089 0.000 0.935 131 Q HN 0.194 nan 8.270 nan 0.000 0.455 132 N N -0.184 118.430 118.700 -0.144 0.000 2.251 132 N HA 0.192 4.932 4.740 -0.001 0.000 0.217 132 N C -1.049 174.361 175.510 -0.167 0.000 1.124 132 N CA 0.218 53.187 53.050 -0.134 0.000 0.843 132 N CB 0.626 39.054 38.487 -0.098 0.000 1.024 132 N HN 0.130 nan 8.380 nan 0.000 0.501 133 L N 1.307 122.421 121.223 -0.182 0.000 2.377 133 L HA 0.481 4.821 4.340 -0.001 0.000 0.270 133 L C -0.727 176.015 176.870 -0.214 0.000 0.991 133 L CA -0.467 54.249 54.840 -0.206 0.000 0.851 133 L CB 1.562 43.488 42.059 -0.222 0.000 1.218 133 L HN -0.231 nan 8.230 nan 0.000 0.420 134 L N 4.962 126.057 121.223 -0.214 0.000 2.317 134 L HA 0.661 5.001 4.340 -0.001 0.000 0.281 134 L C -0.140 176.584 176.870 -0.242 0.000 1.024 134 L CA -0.740 53.967 54.840 -0.222 0.000 0.810 134 L CB 1.840 43.771 42.059 -0.213 0.000 1.240 134 L HN 0.520 nan 8.230 nan 0.000 0.427 135 I N -0.433 119.999 120.570 -0.230 0.000 2.693 135 I HA 0.653 4.823 4.170 -0.001 0.000 0.303 135 I C -0.600 175.511 176.117 -0.009 0.000 1.025 135 I CA -0.700 60.480 61.300 -0.199 0.000 1.086 135 I CB 1.930 39.757 38.000 -0.288 0.000 1.268 135 I HN 0.627 nan 8.210 nan 0.000 0.440 136 N N 1.033 119.738 118.700 0.007 0.000 3.061 136 N HA 0.398 5.138 4.740 -0.001 0.000 0.346 136 N C 0.478 175.963 175.510 -0.042 0.000 1.392 136 N CA -0.094 52.959 53.050 0.005 0.000 0.762 136 N CB 0.053 38.505 38.487 -0.058 0.000 1.367 136 N HN 0.719 nan 8.380 nan 0.000 0.607 137 T N -2.859 111.590 114.554 -0.175 0.000 3.054 137 T HA 0.083 4.433 4.350 -0.001 0.000 0.259 137 T C 0.838 175.515 174.700 -0.038 0.000 1.092 137 T CA 0.417 62.444 62.100 -0.123 0.000 1.121 137 T CB -0.175 68.589 68.868 -0.175 0.000 0.912 137 T HN 0.434 nan 8.240 nan 0.000 0.489 138 E N 1.927 122.108 120.200 -0.031 0.000 2.268 138 E HA 0.080 4.430 4.350 -0.001 0.000 0.195 138 E C 1.780 178.386 176.600 0.011 0.000 0.995 138 E CA 0.892 57.285 56.400 -0.011 0.000 0.836 138 E CB -0.607 29.085 29.700 -0.014 0.000 0.763 138 E HN 0.742 nan 8.360 nan 0.000 0.491 139 G N 0.548 109.370 108.800 0.036 0.000 2.143 139 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.175 139 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.175 139 G C 0.302 175.293 174.900 0.152 0.000 1.004 139 G CA 0.055 45.209 45.100 0.091 0.000 0.671 139 G HN 0.561 nan 8.290 nan 0.000 0.512 140 A N -0.461 122.400 122.820 0.067 0.000 2.264 140 A HA 0.920 5.240 4.320 -0.001 0.000 0.304 140 A C -0.022 177.510 177.584 -0.087 0.000 1.100 140 A CA -0.142 51.903 52.037 0.013 0.000 0.839 140 A CB 1.207 20.188 19.000 -0.031 0.000 1.121 140 A HN 1.415 nan 8.150 nan 0.000 0.496 141 I N -0.354 120.124 120.570 -0.153 0.000 2.722 141 I HA 0.484 4.653 4.170 -0.001 0.000 0.295 141 I C -1.241 174.764 176.117 -0.185 0.000 1.161 141 I CA -0.544 60.575 61.300 -0.301 0.000 1.032 141 I CB 1.870 39.507 38.000 -0.605 0.000 1.244 141 I HN 0.659 nan 8.210 nan 0.000 0.421 142 K N 7.689 127.981 120.400 -0.180 0.000 2.443 142 K HA 0.508 4.828 4.320 -0.001 0.000 0.252 142 K C -1.417 175.124 176.600 -0.098 0.000 0.933 142 K CA -0.796 55.426 56.287 -0.107 0.000 0.792 142 K CB 2.511 34.960 32.500 -0.084 0.000 1.185 142 K HN 0.497 nan 8.250 nan 0.000 0.425 143 L N 2.324 123.525 121.223 -0.037 0.000 2.455 143 L HA 0.360 4.699 4.340 -0.001 0.000 0.272 143 L C 0.392 177.359 176.870 0.161 0.000 1.174 143 L CA -0.000 54.833 54.840 -0.011 0.000 0.869 143 L CB 0.502 42.567 42.059 0.009 0.000 1.130 143 L HN 0.740 nan 8.230 nan 0.000 0.474 144 A N 1.774 124.642 122.820 0.080 0.000 2.475 144 A HA 0.610 4.929 4.320 -0.001 0.000 0.281 144 A C -0.529 177.159 177.584 0.175 0.000 1.263 144 A CA -0.444 51.680 52.037 0.146 0.000 0.776 144 A CB 1.021 19.969 19.000 -0.088 0.000 1.347 144 A HN 0.693 nan 8.150 nan 0.000 0.443 145 D N -1.789 118.684 120.400 0.121 0.000 3.620 145 D HA -0.144 4.496 4.640 -0.001 0.000 0.237 145 D C -0.805 175.488 176.300 -0.011 0.000 1.111 145 D CA 0.633 54.677 54.000 0.074 0.000 1.070 145 D CB -1.200 39.600 40.800 0.001 0.000 0.891 145 D HN 0.403 nan 8.370 nan 0.000 0.412 146 F N 0.178 120.116 119.950 -0.020 0.000 2.713 146 F HA 0.368 4.895 4.527 -0.001 0.000 0.294 146 F C 2.152 177.917 175.800 -0.059 0.000 1.152 146 F CA 0.291 58.230 58.000 -0.102 0.000 1.385 146 F CB 0.522 39.527 39.000 0.008 0.000 0.981 146 F HN 0.348 nan 8.300 nan 0.000 0.514 147 G N -0.538 108.314 108.800 0.087 0.000 2.551 147 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.216 147 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.216 147 G C 1.338 176.216 174.900 -0.037 0.000 1.137 147 G CA 0.247 45.403 45.100 0.093 0.000 0.798 147 G HN 0.384 nan 8.290 nan 0.000 0.536 148 L N 0.658 121.818 121.223 -0.104 0.000 2.667 148 L HA 0.429 4.769 4.340 -0.001 0.000 0.232 148 L C 1.404 178.212 176.870 -0.104 0.000 1.138 148 L CA -0.533 54.246 54.840 -0.101 0.000 0.921 148 L CB 0.342 42.343 42.059 -0.096 0.000 1.180 148 L HN 0.182 nan 8.230 nan 0.000 0.487 149 A N 1.133 123.884 122.820 -0.115 0.000 2.287 149 A HA 0.671 4.991 4.320 -0.001 0.000 0.273 149 A C 0.064 177.665 177.584 0.029 0.000 1.091 149 A CA -0.223 51.788 52.037 -0.044 0.000 0.817 149 A CB 0.670 19.695 19.000 0.042 0.000 1.069 149 A HN 0.377 nan 8.150 nan 0.000 0.492 150 R N 0.008 120.547 120.500 0.064 0.000 2.604 150 R HA 0.592 4.932 4.340 -0.001 0.000 0.270 150 R C -0.909 175.423 176.300 0.053 0.000 1.052 150 R CA -0.199 55.905 56.100 0.006 0.000 0.902 150 R CB 1.363 31.594 30.300 -0.116 0.000 1.233 150 R HN 1.110 nan 8.270 nan 0.000 0.455 151 A N 3.994 126.813 122.820 -0.002 0.000 2.409 151 A HA 0.462 4.782 4.320 -0.001 0.000 0.262 151 A C -0.460 177.102 177.584 -0.037 0.000 1.113 151 A CA -0.419 51.606 52.037 -0.019 0.000 0.790 151 A CB -0.223 18.748 19.000 -0.049 0.000 1.046 151 A HN 0.568 nan 8.150 nan 0.000 0.496 152 F N 1.305 121.230 119.950 -0.041 0.000 2.541 152 F HA 0.824 5.350 4.527 -0.001 0.000 0.331 152 F C 0.533 176.381 175.800 0.080 0.000 1.057 152 F CA -0.793 57.216 58.000 0.016 0.000 0.975 152 F CB 0.884 39.956 39.000 0.121 0.000 1.246 152 F HN 0.643 nan 8.300 nan 0.000 0.484 153 G N 0.252 109.277 108.800 0.375 0.000 2.502 153 G HA2 0.525 4.485 3.960 -0.001 0.000 0.305 153 G HA3 0.525 4.485 3.960 -0.001 0.000 0.305 153 G C -1.590 173.456 174.900 0.243 0.000 1.190 153 G CA -0.890 44.324 45.100 0.190 0.000 0.933 153 G HN 0.679 nan 8.290 nan 0.000 0.503 154 V N 3.059 123.032 119.914 0.098 0.000 2.326 154 V HA 0.341 4.460 4.120 -0.001 0.000 0.281 154 V C -1.320 174.789 176.094 0.024 0.000 1.015 154 V CA -0.946 61.404 62.300 0.084 0.000 0.823 154 V CB 0.620 32.470 31.823 0.046 0.000 1.009 154 V HN 0.796 nan 8.190 nan 0.000 0.436 155 P HA 0.546 nan 4.420 nan 0.000 0.284 155 P C -0.353 176.927 177.300 -0.033 0.000 1.292 155 P CA -0.443 62.640 63.100 -0.029 0.000 0.800 155 P CB 1.174 32.798 31.700 -0.125 0.000 1.188 156 V N -1.591 118.268 119.914 -0.092 0.000 2.924 156 V HA 0.341 4.460 4.120 -0.001 0.000 0.305 156 V C 0.694 176.587 176.094 -0.337 0.000 1.073 156 V CA -0.470 61.758 62.300 -0.121 0.000 1.098 156 V CB -0.224 31.481 31.823 -0.197 0.000 1.000 156 V HN 0.461 nan 8.190 nan 0.000 0.484 157 R N 1.357 121.646 120.500 -0.350 0.000 2.603 157 R HA 0.513 4.852 4.340 -0.001 0.000 0.231 157 R C 0.116 176.096 176.300 -0.532 0.000 1.263 157 R CA -0.587 55.346 56.100 -0.278 0.000 1.102 157 R CB 0.511 30.755 30.300 -0.093 0.000 1.527 157 R HN 0.838 nan 8.270 nan 0.000 0.554 158 T N 1.463 115.885 114.554 -0.219 0.000 2.814 158 T HA 0.229 4.578 4.350 -0.001 0.000 0.297 158 T C -0.863 173.662 174.700 -0.291 0.000 0.956 158 T CA 0.385 62.312 62.100 -0.287 0.000 1.123 158 T CB 0.036 68.815 68.868 -0.149 0.000 0.902 158 T HN 0.167 nan 8.240 nan 0.000 0.528 162 E N 2.502 122.718 120.200 0.027 0.000 1.775 162 E HA 0.351 4.701 4.350 -0.001 0.000 0.266 162 E C -1.083 175.491 176.600 -0.043 0.000 1.191 162 E CA 0.118 56.464 56.400 -0.089 0.000 1.048 162 E CB 1.274 30.954 29.700 -0.035 0.000 1.081 162 E HN 0.130 nan 8.360 nan 0.000 0.434 163 V N 1.889 121.756 119.914 -0.079 0.000 3.048 163 V HA 0.340 4.459 4.120 -0.001 0.000 0.303 163 V C -1.178 174.879 176.094 -0.062 0.000 1.214 163 V CA -0.961 61.315 62.300 -0.041 0.000 0.984 163 V CB 2.202 34.032 31.823 0.011 0.000 1.054 163 V HN 0.284 nan 8.190 nan 0.000 0.430 164 V N 3.488 123.393 119.914 -0.015 0.000 3.493 164 V HA -0.164 3.956 4.120 -0.001 0.000 0.498 164 V C 0.282 176.407 176.094 0.052 0.000 0.682 164 V CA 0.751 63.072 62.300 0.035 0.000 2.046 164 V CB -1.290 30.563 31.823 0.051 0.000 2.479 164 V HN 1.141 nan 8.190 nan 0.000 0.507 165 T N 6.558 121.166 114.554 0.090 0.000 2.849 165 T HA 0.082 4.432 4.350 -0.001 0.000 0.289 165 T C 1.477 176.258 174.700 0.134 0.000 1.010 165 T CA 0.403 62.557 62.100 0.089 0.000 1.161 165 T CB 0.562 69.507 68.868 0.130 0.000 0.989 165 T HN 0.702 nan 8.240 nan 0.000 0.523 166 L N 2.070 123.318 121.223 0.042 0.000 2.095 166 L HA -0.230 4.110 4.340 -0.001 0.000 0.229 166 L C 2.018 179.015 176.870 0.210 0.000 1.097 166 L CA 2.249 57.141 54.840 0.086 0.000 0.813 166 L CB -0.359 41.740 42.059 0.067 0.000 0.907 166 L HN 0.811 nan 8.230 nan 0.000 0.445 167 W N -1.170 120.066 121.300 -0.107 0.000 2.525 167 W HA -0.132 4.528 4.660 -0.001 0.000 0.259 167 W C 1.841 178.106 176.519 -0.424 0.000 1.253 167 W CA 0.385 57.522 57.345 -0.347 0.000 1.262 167 W CB -0.780 28.286 29.460 -0.657 0.000 1.122 167 W HN 0.299 nan 8.180 nan 0.000 0.607 168 Y N -1.104 119.432 120.300 0.393 0.000 2.557 168 Y HA 0.285 4.834 4.550 -0.001 0.000 0.247 168 Y C 1.146 177.285 175.900 0.400 0.000 1.164 168 Y CA -0.796 57.531 58.100 0.379 0.000 1.218 168 Y CB -0.295 38.309 38.460 0.239 0.000 1.210 168 Y HN -0.362 nan 8.280 nan 0.000 0.529 169 R N 1.878 122.574 120.500 0.327 0.000 2.298 169 R HA 0.563 4.903 4.340 -0.001 0.000 0.310 169 R C 0.160 176.361 176.300 -0.166 0.000 1.068 169 R CA -0.230 55.934 56.100 0.108 0.000 0.957 169 R CB 0.498 30.810 30.300 0.019 0.000 1.003 169 R HN 0.229 nan 8.270 nan 0.000 0.454 170 A N 6.089 128.696 122.820 -0.356 0.000 2.445 170 A HA 0.212 4.532 4.320 -0.001 0.000 0.242 170 A C -1.736 175.454 177.584 -0.657 0.000 1.075 170 A CA -1.284 50.210 52.037 -0.905 0.000 0.777 170 A CB 0.185 18.965 19.000 -0.366 0.000 1.013 170 A HN 0.670 nan 8.150 nan 0.000 0.493 171 P HA -0.179 nan 4.420 nan 0.000 0.217 171 P C 1.331 178.717 177.300 0.142 0.000 1.150 171 P CA 1.511 64.487 63.100 -0.206 0.000 0.832 171 P CB 0.074 31.790 31.700 0.028 0.000 0.787 172 E N 0.493 120.795 120.200 0.169 0.000 2.110 172 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 172 E C 1.944 178.658 176.600 0.190 0.000 0.988 172 E CA 1.271 57.867 56.400 0.326 0.000 0.804 172 E CB -1.272 28.618 29.700 0.318 0.000 0.745 172 E HN 0.282 nan 8.360 nan 0.000 0.458 173 I N 0.939 121.553 120.570 0.072 0.000 2.252 173 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 173 I C 2.683 178.913 176.117 0.187 0.000 1.102 173 I CA 0.856 62.218 61.300 0.104 0.000 1.385 173 I CB -0.279 37.673 38.000 -0.080 0.000 1.064 173 I HN 0.025 nan 8.210 nan 0.000 0.414 174 L N 0.174 121.439 121.223 0.071 0.000 2.141 174 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 174 L C 2.240 179.188 176.870 0.131 0.000 1.094 174 L CA 1.072 55.948 54.840 0.060 0.000 0.763 174 L CB -0.269 41.769 42.059 -0.035 0.000 0.908 174 L HN 0.276 nan 8.230 nan 0.000 0.437 175 L N -0.604 120.720 121.223 0.169 0.000 2.558 175 L HA 0.172 4.512 4.340 -0.001 0.000 0.225 175 L C 1.134 178.079 176.870 0.125 0.000 1.128 175 L CA 0.405 55.354 54.840 0.181 0.000 0.868 175 L CB -0.176 41.998 42.059 0.192 0.000 1.006 175 L HN 0.445 nan 8.230 nan 0.000 0.454 176 G N 0.257 109.131 108.800 0.124 0.000 2.204 176 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 176 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 176 G C 0.137 174.995 174.900 -0.070 0.000 1.062 176 G CA 0.053 45.141 45.100 -0.020 0.000 0.798 176 G HN 0.329 nan 8.290 nan 0.000 0.496 177 C N -0.159 119.153 119.300 0.020 0.000 2.652 177 C HA 0.536 4.995 4.460 -0.001 0.000 0.412 177 C C 2.240 177.188 174.990 -0.071 0.000 1.294 177 C CA 0.454 59.478 59.018 0.011 0.000 2.127 177 C CB 0.791 28.610 27.740 0.132 0.000 2.691 177 C HN 0.650 nan 8.230 nan 0.000 0.615 178 K N 1.769 122.049 120.400 -0.199 0.000 2.057 178 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 178 K C -0.428 175.914 176.600 -0.430 0.000 1.050 178 K CA 1.478 57.512 56.287 -0.421 0.000 0.935 178 K CB -0.037 32.036 32.500 -0.712 0.000 0.715 178 K HN 0.741 nan 8.250 nan 0.000 0.439 179 Y N 0.075 120.339 120.300 -0.061 0.000 2.352 179 Y HA 0.260 4.810 4.550 -0.001 0.000 0.339 179 Y C -0.472 175.429 175.900 0.002 0.000 0.992 179 Y CA -1.469 56.551 58.100 -0.134 0.000 1.100 179 Y CB 1.129 39.520 38.460 -0.116 0.000 1.192 179 Y HN 0.013 nan 8.280 nan 0.000 0.458 180 Y N -0.522 119.853 120.300 0.124 0.000 2.581 180 Y HA 0.856 5.406 4.550 -0.001 0.000 0.345 180 Y C -0.421 175.498 175.900 0.032 0.000 1.036 180 Y CA -1.266 56.886 58.100 0.088 0.000 1.042 180 Y CB 1.764 40.286 38.460 0.104 0.000 1.289 180 Y HN 0.525 nan 8.280 nan 0.000 0.471 181 S N -0.352 115.476 115.700 0.214 0.000 3.939 181 S HA 0.255 4.725 4.470 -0.001 0.000 0.302 181 S C 0.993 175.537 174.600 -0.093 0.000 1.108 181 S CA 0.133 58.296 58.200 -0.062 0.000 1.225 181 S CB 0.392 63.464 63.200 -0.213 0.000 1.467 181 S HN 1.128 nan 8.310 nan 0.000 0.735 182 T N 0.902 115.249 114.554 -0.344 0.000 2.833 182 T HA 0.056 4.405 4.350 -0.001 0.000 0.269 182 T C 1.924 176.592 174.700 -0.053 0.000 1.054 182 T CA 1.648 63.473 62.100 -0.459 0.000 1.135 182 T CB -1.121 67.346 68.868 -0.669 0.000 0.869 182 T HN 0.861 nan 8.240 nan 0.000 0.466 183 A N 2.033 124.862 122.820 0.015 0.000 1.986 183 A HA -0.021 4.299 4.320 -0.001 0.000 0.220 183 A C 2.734 180.423 177.584 0.176 0.000 1.171 183 A CA 2.030 54.135 52.037 0.114 0.000 0.640 183 A CB -1.269 17.785 19.000 0.090 0.000 0.811 183 A HN 0.888 nan 8.150 nan 0.000 0.451 184 V N -1.771 118.236 119.914 0.154 0.000 2.407 184 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 184 V C 1.709 177.939 176.094 0.227 0.000 1.055 184 V CA 2.591 64.984 62.300 0.155 0.000 1.049 184 V CB -0.823 31.016 31.823 0.027 0.000 0.662 184 V HN 0.412 nan 8.190 nan 0.000 0.455 185 D N 0.519 121.064 120.400 0.242 0.000 2.178 185 D HA -0.037 4.603 4.640 -0.001 0.000 0.202 185 D C 2.195 178.622 176.300 0.212 0.000 0.974 185 D CA 1.402 55.542 54.000 0.234 0.000 0.841 185 D CB -0.114 40.869 40.800 0.305 0.000 0.953 185 D HN 0.440 nan 8.370 nan 0.000 0.478 186 I N 0.275 120.994 120.570 0.249 0.000 2.252 186 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 186 I C 2.401 178.646 176.117 0.214 0.000 1.102 186 I CA 0.684 62.106 61.300 0.205 0.000 1.385 186 I CB -1.040 37.084 38.000 0.205 0.000 1.064 186 I HN 0.278 nan 8.210 nan 0.000 0.414 187 W N 2.313 123.678 121.300 0.108 0.000 2.318 187 W HA -0.277 4.382 4.660 -0.001 0.000 0.313 187 W C 2.589 179.205 176.519 0.160 0.000 1.221 187 W CA 2.164 59.579 57.345 0.117 0.000 1.266 187 W CB -0.310 29.206 29.460 0.093 0.000 1.150 187 W HN 0.121 nan 8.180 nan 0.000 0.496 188 S N 1.273 117.185 115.700 0.354 0.000 2.353 188 S HA -0.217 4.253 4.470 -0.001 0.000 0.222 188 S C 1.998 176.673 174.600 0.124 0.000 1.035 188 S CA 1.583 59.951 58.200 0.279 0.000 1.025 188 S CB -0.965 62.364 63.200 0.214 0.000 0.902 188 S HN 0.252 nan 8.310 nan 0.000 0.440 189 L N 1.032 122.298 121.223 0.071 0.000 2.043 189 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 189 L C 2.751 179.663 176.870 0.069 0.000 1.075 189 L CA 1.568 56.432 54.840 0.040 0.000 0.752 189 L CB -1.436 40.639 42.059 0.028 0.000 0.891 189 L HN 0.474 nan 8.230 nan 0.000 0.432 190 G N -0.801 108.012 108.800 0.022 0.000 2.446 190 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 190 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 190 G C 1.645 176.480 174.900 -0.109 0.000 1.168 190 G CA 1.010 46.088 45.100 -0.036 0.000 0.771 190 G HN 0.430 nan 8.290 nan 0.000 0.551 191 C N 0.227 119.431 119.300 -0.159 0.000 2.413 191 C HA -0.008 4.452 4.460 -0.001 0.000 0.276 191 C C 2.854 177.855 174.990 0.019 0.000 1.248 191 C CA 0.637 59.579 59.018 -0.127 0.000 1.742 191 C CB -1.011 26.785 27.740 0.094 0.000 2.017 191 C HN 0.477 nan 8.230 nan 0.000 0.481 192 I N -0.232 120.411 120.570 0.122 0.000 2.315 192 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 192 I C 2.375 178.590 176.117 0.164 0.000 1.117 192 I CA 1.177 62.554 61.300 0.128 0.000 1.404 192 I CB -0.480 37.548 38.000 0.047 0.000 1.071 192 I HN 0.239 nan 8.210 nan 0.000 0.419 193 F N 2.124 122.057 119.950 -0.028 0.000 2.075 193 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 193 F C 2.473 178.226 175.800 -0.079 0.000 1.113 193 F CA 1.402 59.388 58.000 -0.023 0.000 1.218 193 F CB -0.991 37.980 39.000 -0.048 0.000 0.984 193 F HN 0.047 nan 8.300 nan 0.000 0.472 194 A N 0.022 122.709 122.820 -0.223 0.000 1.883 194 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 194 A C 2.286 179.720 177.584 -0.250 0.000 1.186 194 A CA 1.904 53.694 52.037 -0.411 0.000 0.624 194 A CB -1.206 17.493 19.000 -0.502 0.000 0.822 194 A HN 0.562 nan 8.150 nan 0.000 0.444 195 E N -0.836 119.283 120.200 -0.135 0.000 2.118 195 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 195 E C 2.056 178.659 176.600 0.004 0.000 0.992 195 E CA 1.402 57.768 56.400 -0.058 0.000 0.804 195 E CB -0.191 29.535 29.700 0.044 0.000 0.741 195 E HN 0.669 nan 8.360 nan 0.000 0.458 196 M N -0.151 119.495 119.600 0.077 0.000 2.159 196 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 196 M C 2.169 178.515 176.300 0.076 0.000 1.063 196 M CA 1.026 56.410 55.300 0.140 0.000 1.110 196 M CB 0.113 32.873 32.600 0.266 0.000 1.374 196 M HN 0.105 nan 8.290 nan 0.000 0.411 197 V N -0.727 119.188 119.914 0.000 0.000 2.548 197 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 197 V C 2.201 178.245 176.094 -0.084 0.000 1.055 197 V CA 2.033 64.300 62.300 -0.055 0.000 1.065 197 V CB -1.269 30.444 31.823 -0.185 0.000 0.681 197 V HN 0.621 nan 8.190 nan 0.000 0.462 198 T N -1.980 112.508 114.554 -0.110 0.000 2.985 198 T HA 0.145 4.495 4.350 -0.001 0.000 0.254 198 T C 1.228 175.874 174.700 -0.090 0.000 1.021 198 T CA 0.427 62.456 62.100 -0.118 0.000 0.957 198 T CB 0.276 69.042 68.868 -0.171 0.000 1.047 198 T HN 0.459 nan 8.240 nan 0.000 0.511 199 R N 1.012 121.474 120.500 -0.063 0.000 4.016 199 R HA -0.212 4.128 4.340 -0.001 0.000 0.385 199 R C -0.451 175.816 176.300 -0.055 0.000 1.158 199 R CA 1.097 57.169 56.100 -0.045 0.000 1.117 199 R CB -2.888 27.379 30.300 -0.055 0.000 1.635 199 R HN 0.561 nan 8.270 nan 0.000 0.560 200 R N 0.345 120.788 120.500 -0.095 0.000 2.637 200 R HA 0.786 5.125 4.340 -0.001 0.000 0.291 200 R C -0.077 176.117 176.300 -0.177 0.000 0.963 200 R CA -0.669 55.354 56.100 -0.129 0.000 0.901 200 R CB 1.817 32.020 30.300 -0.161 0.000 1.160 200 R HN 0.247 nan 8.270 nan 0.000 0.457 201 A N 2.173 124.866 122.820 -0.213 0.000 2.531 201 A HA 0.011 4.331 4.320 -0.001 0.000 0.236 201 A C 1.074 178.380 177.584 -0.462 0.000 1.062 201 A CA -0.275 51.575 52.037 -0.311 0.000 0.760 201 A CB 0.223 18.890 19.000 -0.556 0.000 0.995 201 A HN 0.771 nan 8.150 nan 0.000 0.501 202 L N 1.757 122.644 121.223 -0.560 0.000 2.068 202 L HA 0.243 4.583 4.340 -0.001 0.000 0.204 202 L C 0.096 176.405 176.870 -0.935 0.000 1.076 202 L CA 1.660 55.991 54.840 -0.849 0.000 0.753 202 L CB -0.241 41.127 42.059 -1.152 0.000 0.910 202 L HN 0.580 nan 8.230 nan 0.000 0.439 203 F N 1.491 121.223 119.950 -0.362 0.000 2.451 203 F HA 0.440 4.967 4.527 -0.001 0.000 0.367 203 F C -2.178 173.235 175.800 -0.646 0.000 1.100 203 F CA -2.721 55.061 58.000 -0.363 0.000 1.171 203 F CB 0.215 39.116 39.000 -0.164 0.000 1.405 203 F HN -0.006 nan 8.300 nan 0.000 0.482 204 P HA 0.176 nan 4.420 nan 0.000 0.225 204 P C 0.555 177.506 177.300 -0.581 0.000 1.830 204 P CA 0.185 62.409 63.100 -1.460 0.000 1.051 204 P CB 0.529 31.485 31.700 -1.239 0.000 1.929 205 G N 1.388 110.034 108.800 -0.257 0.000 2.569 205 G HA2 0.012 3.971 3.960 -0.001 0.000 0.249 205 G HA3 0.012 3.971 3.960 -0.001 0.000 0.249 205 G C 0.422 175.434 174.900 0.187 0.000 1.216 205 G CA -0.174 44.942 45.100 0.026 0.000 0.845 205 G HN 0.151 nan 8.290 nan 0.000 0.568 206 D N -1.280 119.168 120.400 0.080 0.000 2.301 206 D HA 0.137 4.777 4.640 -0.001 0.000 0.206 206 D C 1.253 177.579 176.300 0.042 0.000 0.979 206 D CA 1.176 55.221 54.000 0.076 0.000 0.874 206 D CB 0.433 41.249 40.800 0.027 0.000 0.968 206 D HN 0.523 nan 8.370 nan 0.000 0.510 207 S N -2.105 113.599 115.700 0.007 0.000 2.643 207 S HA 0.226 4.696 4.470 -0.001 0.000 0.266 207 S C 0.567 175.127 174.600 -0.066 0.000 1.130 207 S CA -0.814 57.368 58.200 -0.030 0.000 0.817 207 S CB 1.231 64.403 63.200 -0.048 0.000 1.107 207 S HN -0.139 nan 8.310 nan 0.000 0.471 208 E N 0.113 120.266 120.200 -0.078 0.000 2.049 208 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 208 E C 1.691 178.179 176.600 -0.187 0.000 1.007 208 E CA 1.726 58.063 56.400 -0.104 0.000 0.809 208 E CB -0.267 29.388 29.700 -0.075 0.000 0.749 208 E HN 0.555 nan 8.360 nan 0.000 0.450 209 I N 1.024 121.452 120.570 -0.235 0.000 2.315 209 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 209 I C 1.920 177.690 176.117 -0.579 0.000 1.117 209 I CA 1.385 62.416 61.300 -0.449 0.000 1.404 209 I CB 0.035 37.765 38.000 -0.451 0.000 1.071 209 I HN 0.053 nan 8.210 nan 0.000 0.419 210 D N -0.394 119.806 120.400 -0.333 0.000 2.117 210 D HA -0.275 4.364 4.640 -0.001 0.000 0.197 210 D C 2.149 178.341 176.300 -0.179 0.000 0.987 210 D CA 1.248 55.116 54.000 -0.219 0.000 0.829 210 D CB -0.058 40.682 40.800 -0.098 0.000 0.961 210 D HN 0.278 nan 8.370 nan 0.000 0.460 211 Q N 0.042 119.746 119.800 -0.160 0.000 2.077 211 Q HA -0.116 4.224 4.340 -0.001 0.000 0.206 211 Q C 2.247 178.086 176.000 -0.268 0.000 0.989 211 Q CA 1.398 57.115 55.803 -0.143 0.000 0.853 211 Q CB -0.511 28.181 28.738 -0.077 0.000 0.907 211 Q HN 0.410 nan 8.270 nan 0.000 0.418 212 L N -0.783 120.209 121.223 -0.385 0.000 2.079 212 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 212 L C 2.042 178.423 176.870 -0.815 0.000 1.081 212 L CA 0.874 55.305 54.840 -0.683 0.000 0.752 212 L CB -0.399 41.201 42.059 -0.766 0.000 0.896 212 L HN 0.289 nan 8.230 nan 0.000 0.433 213 F N 0.270 119.837 119.950 -0.637 0.000 2.186 213 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 213 F C 2.683 178.217 175.800 -0.445 0.000 1.090 213 F CA 1.009 58.750 58.000 -0.431 0.000 1.307 213 F CB -0.820 38.094 39.000 -0.143 0.000 1.019 213 F HN -0.005 nan 8.300 nan 0.000 0.489 214 R N 0.091 120.501 120.500 -0.150 0.000 2.075 214 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 214 R C 2.261 178.501 176.300 -0.101 0.000 1.126 214 R CA 1.407 57.429 56.100 -0.130 0.000 0.963 214 R CB -0.556 29.718 30.300 -0.043 0.000 0.858 214 R HN 0.234 nan 8.270 nan 0.000 0.435 215 I N 0.232 120.603 120.570 -0.331 0.000 2.151 215 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 215 I C 1.840 178.058 176.117 0.168 0.000 1.080 215 I CA 1.291 62.330 61.300 -0.436 0.000 1.339 215 I CB -0.325 37.419 38.000 -0.427 0.000 1.039 215 I HN 0.050 nan 8.210 nan 0.000 0.409 216 F N 0.831 120.799 119.950 0.029 0.000 2.095 216 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 216 F C 2.640 178.418 175.800 -0.037 0.000 1.104 216 F CA 1.302 59.379 58.000 0.128 0.000 1.232 216 F CB -1.286 37.849 39.000 0.223 0.000 0.987 216 F HN 0.010 nan 8.300 nan 0.000 0.475 217 R N -0.594 119.763 120.500 -0.239 0.000 2.285 217 R HA -0.086 4.254 4.340 -0.001 0.000 0.213 217 R C 1.681 177.892 176.300 -0.147 0.000 1.068 217 R CA 1.420 57.191 56.100 -0.548 0.000 1.004 217 R CB -0.100 29.693 30.300 -0.846 0.000 0.873 217 R HN 0.250 nan 8.270 nan 0.000 0.467 218 T N -0.345 114.230 114.554 0.035 0.000 3.044 218 T HA 0.125 4.475 4.350 -0.001 0.000 0.237 218 T C 1.393 176.214 174.700 0.202 0.000 1.001 218 T CA 0.329 62.498 62.100 0.114 0.000 1.160 218 T CB 0.235 69.242 68.868 0.233 0.000 0.889 218 T HN 0.086 nan 8.240 nan 0.000 0.442 219 L N 0.774 122.170 121.223 0.289 0.000 2.567 219 L HA 0.406 4.746 4.340 -0.001 0.000 0.225 219 L C 1.089 178.189 176.870 0.384 0.000 1.119 219 L CA -0.181 54.868 54.840 0.349 0.000 0.871 219 L CB -0.387 41.861 42.059 0.315 0.000 1.036 219 L HN 0.447 nan 8.230 nan 0.000 0.459 220 G N 0.174 109.179 108.800 0.341 0.000 2.785 220 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 220 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 220 G C -0.260 174.760 174.900 0.200 0.000 1.155 220 G CA -0.878 44.390 45.100 0.279 0.000 0.760 220 G HN -0.072 nan 8.290 nan 0.000 0.624 221 T N 4.934 119.516 114.554 0.048 0.000 2.829 221 T HA 0.420 4.770 4.350 -0.001 0.000 0.293 221 T C -1.289 173.192 174.700 -0.366 0.000 0.970 221 T CA 0.351 62.227 62.100 -0.372 0.000 1.168 221 T CB 0.843 69.568 68.868 -0.238 0.000 0.911 221 T HN 0.629 nan 8.240 nan 0.000 0.535 222 P HA 0.267 nan 4.420 nan 0.000 0.271 222 P C -0.827 176.338 177.300 -0.225 0.000 1.218 222 P CA -0.355 62.453 63.100 -0.486 0.000 0.780 222 P CB 0.711 31.960 31.700 -0.751 0.000 0.901 223 D N -0.449 119.881 120.400 -0.117 0.000 2.636 223 D HA 0.181 4.821 4.640 -0.001 0.000 0.275 223 D C 0.822 177.080 176.300 -0.070 0.000 1.130 223 D CA -0.682 53.258 54.000 -0.101 0.000 1.031 223 D CB 0.288 41.056 40.800 -0.052 0.000 1.451 223 D HN 0.103 nan 8.370 nan 0.000 0.505 224 E N -0.296 119.849 120.200 -0.091 0.000 2.209 224 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 224 E C 2.050 178.655 176.600 0.008 0.000 0.993 224 E CA 0.672 57.036 56.400 -0.060 0.000 0.819 224 E CB -0.222 29.430 29.700 -0.080 0.000 0.745 224 E HN 0.370 nan 8.360 nan 0.000 0.477 225 V N 0.815 120.738 119.914 0.015 0.000 2.233 225 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 225 V C 2.421 178.562 176.094 0.078 0.000 1.050 225 V CA 1.694 64.018 62.300 0.039 0.000 1.010 225 V CB -0.541 31.304 31.823 0.036 0.000 0.637 225 V HN 0.117 nan 8.190 nan 0.000 0.444 226 V N -2.221 117.758 119.914 0.109 0.000 3.052 226 V HA 0.027 4.147 4.120 -0.001 0.000 0.254 226 V C 0.410 176.657 176.094 0.256 0.000 1.100 226 V CA 0.789 63.192 62.300 0.171 0.000 1.112 226 V CB 0.518 32.461 31.823 0.200 0.000 0.738 226 V HN 0.763 nan 8.190 nan 0.000 0.469 227 W N 3.010 124.308 121.300 -0.003 0.000 2.073 227 W HA 0.429 5.089 4.660 -0.001 0.000 0.295 227 W C -3.002 173.491 176.519 -0.044 0.000 1.005 227 W CA -3.231 54.113 57.345 -0.002 0.000 1.451 227 W CB 0.487 29.942 29.460 -0.009 0.000 1.515 227 W HN 0.071 nan 8.180 nan 0.000 0.341 228 P HA 0.180 nan 4.420 nan 0.000 0.261 228 P C 0.951 178.251 177.300 -0.001 0.000 1.183 228 P CA 2.396 65.535 63.100 0.066 0.000 0.761 228 P CB 0.784 32.532 31.700 0.080 0.000 0.785 229 G N 1.972 110.681 108.800 -0.153 0.000 2.424 229 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.207 229 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.207 229 G C 0.938 175.549 174.900 -0.482 0.000 1.061 229 G CA 0.149 45.100 45.100 -0.248 0.000 0.657 229 G HN 0.365 nan 8.290 nan 0.000 0.508 230 V N 0.794 120.247 119.914 -0.769 0.000 2.250 230 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 230 V C 3.077 178.609 176.094 -0.936 0.000 1.060 230 V CA 3.571 65.276 62.300 -0.990 0.000 1.030 230 V CB -2.202 29.029 31.823 -0.986 0.000 0.643 230 V HN 1.184 nan 8.190 nan 0.000 0.445 231 T N -0.246 113.749 114.554 -0.932 0.000 3.025 231 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 231 T C 1.440 175.809 174.700 -0.551 0.000 1.126 231 T CA 1.389 62.809 62.100 -1.134 0.000 1.105 231 T CB -0.572 67.933 68.868 -0.604 0.000 0.884 231 T HN 0.844 nan 8.240 nan 0.000 0.522 232 S N -0.082 115.391 115.700 -0.378 0.000 2.664 232 S HA 0.453 4.922 4.470 -0.001 0.000 0.245 232 S C 0.453 174.963 174.600 -0.148 0.000 1.019 232 S CA -0.911 57.175 58.200 -0.191 0.000 0.996 232 S CB -0.431 62.680 63.200 -0.149 0.000 0.878 232 S HN 0.361 nan 8.310 nan 0.000 0.493 233 M N 1.542 121.039 119.600 -0.172 0.000 2.202 233 M HA 0.275 4.755 4.480 -0.001 0.000 0.316 233 M C -1.550 174.741 176.300 -0.015 0.000 1.138 233 M CA -1.732 53.507 55.300 -0.101 0.000 1.151 233 M CB -0.175 32.347 32.600 -0.130 0.000 1.422 233 M HN -0.045 nan 8.290 nan 0.000 0.471 234 P HA -0.144 nan 4.420 nan 0.000 0.215 234 P C 0.214 177.530 177.300 0.027 0.000 1.153 234 P CA 1.438 64.534 63.100 -0.008 0.000 0.853 234 P CB 0.180 31.861 31.700 -0.032 0.000 0.788 235 D N -3.524 116.920 120.400 0.073 0.000 2.395 235 D HA 0.037 4.676 4.640 -0.001 0.000 0.213 235 D C 0.094 176.491 176.300 0.162 0.000 1.110 235 D CA -0.282 53.780 54.000 0.103 0.000 0.835 235 D CB -0.397 40.478 40.800 0.125 0.000 0.965 235 D HN 0.209 nan 8.370 nan 0.000 0.505 236 Y N 1.933 122.249 120.300 0.027 0.000 2.465 236 Y HA 0.163 4.712 4.550 -0.001 0.000 0.331 236 Y C -0.040 175.660 175.900 -0.334 0.000 1.102 236 Y CA -0.027 58.055 58.100 -0.031 0.000 1.358 236 Y CB 0.429 38.851 38.460 -0.064 0.000 1.213 236 Y HN -0.414 nan 8.280 nan 0.000 0.525 237 K N 8.623 128.065 120.400 -1.596 0.000 2.274 237 K HA 0.362 4.682 4.320 -0.001 0.000 0.262 237 K C -2.097 173.700 176.600 -1.338 0.000 0.961 237 K CA -2.550 52.987 56.287 -1.251 0.000 0.833 237 K CB 1.680 33.549 32.500 -1.051 0.000 1.102 237 K HN 0.314 nan 8.250 nan 0.000 0.436 238 P HA -0.149 nan 4.420 nan 0.000 0.223 238 P C 0.221 177.353 177.300 -0.281 0.000 1.144 238 P CA 0.983 63.910 63.100 -0.289 0.000 0.783 238 P CB 0.287 31.920 31.700 -0.112 0.000 0.771 239 S N -2.724 112.776 115.700 -0.334 0.000 2.605 239 S HA 0.088 4.557 4.470 -0.001 0.000 0.217 239 S C 0.500 175.062 174.600 -0.064 0.000 0.958 239 S CA -0.458 57.641 58.200 -0.169 0.000 0.919 239 S CB -0.992 62.142 63.200 -0.110 0.000 0.780 239 S HN -0.177 nan 8.310 nan 0.000 0.507 240 F N 3.745 123.609 119.950 -0.143 0.000 2.607 240 F HA 0.345 4.872 4.527 -0.001 0.000 0.374 240 F C -2.077 173.547 175.800 -0.293 0.000 1.104 240 F CA -2.590 55.349 58.000 -0.101 0.000 1.296 240 F CB -0.618 38.368 39.000 -0.023 0.000 1.085 240 F HN 0.079 nan 8.300 nan 0.000 0.584 241 P HA 0.057 nan 4.420 nan 0.000 0.268 241 P C -0.740 176.148 177.300 -0.685 0.000 1.205 241 P CA -0.376 62.263 63.100 -0.768 0.000 0.771 241 P CB 0.520 31.265 31.700 -1.593 0.000 0.858 242 K N 3.265 123.369 120.400 -0.494 0.000 2.206 242 K HA 0.184 4.504 4.320 -0.001 0.000 0.268 242 K C -0.928 175.532 176.600 -0.234 0.000 1.111 242 K CA -0.054 56.075 56.287 -0.263 0.000 0.955 242 K CB -0.178 32.230 32.500 -0.153 0.000 1.406 242 K HN 0.395 nan 8.250 nan 0.000 0.427 243 W N 2.111 123.383 121.300 -0.046 0.000 2.449 243 W HA 0.535 5.194 4.660 -0.001 0.000 0.331 243 W C 0.258 176.782 176.519 0.009 0.000 1.119 243 W CA -1.355 55.982 57.345 -0.013 0.000 1.240 243 W CB 1.309 30.774 29.460 0.008 0.000 1.251 243 W HN 0.439 nan 8.180 nan 0.000 0.576 244 A N 3.183 126.170 122.820 0.279 0.000 2.293 244 A HA 0.532 4.851 4.320 -0.001 0.000 0.302 244 A C 0.152 177.841 177.584 0.175 0.000 1.119 244 A CA -0.737 51.405 52.037 0.175 0.000 0.823 244 A CB 0.631 19.707 19.000 0.125 0.000 1.097 244 A HN 0.674 nan 8.150 nan 0.000 0.491 245 R N 1.055 121.647 120.500 0.152 0.000 2.590 245 R HA 0.130 4.470 4.340 -0.001 0.000 0.274 245 R C -0.423 175.957 176.300 0.134 0.000 1.061 245 R CA 0.203 56.400 56.100 0.162 0.000 1.081 245 R CB 0.291 30.681 30.300 0.150 0.000 0.984 245 R HN 0.818 nan 8.270 nan 0.000 0.448 246 Q N 1.991 121.882 119.800 0.152 0.000 2.230 246 Q HA 0.051 4.390 4.340 -0.001 0.000 0.253 246 Q C -0.842 175.266 176.000 0.179 0.000 0.919 246 Q CA -0.630 55.250 55.803 0.129 0.000 0.908 246 Q CB 1.517 30.309 28.738 0.090 0.000 1.245 246 Q HN 0.548 nan 8.270 nan 0.000 0.437 247 D N 1.355 121.829 120.400 0.123 0.000 2.458 247 D HA -0.070 4.570 4.640 -0.001 0.000 0.243 247 D C 0.102 176.534 176.300 0.220 0.000 1.146 247 D CA 0.471 54.551 54.000 0.132 0.000 0.877 247 D CB 0.428 41.266 40.800 0.063 0.000 1.176 247 D HN 0.501 nan 8.370 nan 0.000 0.461 248 F N 1.513 121.423 119.950 -0.067 0.000 2.333 248 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 248 F C 2.625 178.360 175.800 -0.108 0.000 1.083 248 F CA 0.671 58.608 58.000 -0.105 0.000 1.395 248 F CB 0.120 39.042 39.000 -0.130 0.000 1.056 248 F HN 0.459 nan 8.300 nan 0.000 0.529 249 S N -0.125 115.630 115.700 0.092 0.000 2.419 249 S HA -0.209 4.260 4.470 -0.001 0.000 0.235 249 S C 1.921 176.508 174.600 -0.023 0.000 1.019 249 S CA 0.975 59.183 58.200 0.014 0.000 0.982 249 S CB -0.250 62.959 63.200 0.015 0.000 0.789 249 S HN 0.364 nan 8.310 nan 0.000 0.490 250 K N 0.393 120.782 120.400 -0.018 0.000 2.168 250 K HA 0.151 4.471 4.320 -0.001 0.000 0.201 250 K C 2.131 178.665 176.600 -0.109 0.000 1.049 250 K CA 1.032 57.290 56.287 -0.049 0.000 0.974 250 K CB -0.278 32.208 32.500 -0.023 0.000 0.792 250 K HN 0.345 nan 8.250 nan 0.000 0.463 251 V N 0.675 120.496 119.914 -0.154 0.000 2.255 251 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 251 V C 1.616 177.510 176.094 -0.332 0.000 1.051 251 V CA 1.334 63.458 62.300 -0.294 0.000 1.018 251 V CB -0.082 31.433 31.823 -0.514 0.000 0.641 251 V HN 0.052 nan 8.190 nan 0.000 0.445 252 V N 1.559 121.279 119.914 -0.323 0.000 2.468 252 V HA 0.321 4.441 4.120 -0.001 0.000 0.256 252 V C -1.638 174.336 176.094 -0.200 0.000 0.998 252 V CA -1.191 60.919 62.300 -0.317 0.000 1.114 252 V CB 1.004 32.545 31.823 -0.470 0.000 1.378 252 V HN 0.325 nan 8.190 nan 0.000 0.573 253 P HA -0.130 nan 4.420 nan 0.000 0.217 253 P C -1.350 175.905 177.300 -0.075 0.000 1.158 253 P CA 1.845 64.890 63.100 -0.093 0.000 0.887 253 P CB -0.750 30.901 31.700 -0.080 0.000 0.792 254 P HA -0.017 nan 4.420 nan 0.000 0.230 254 P C 0.183 177.462 177.300 -0.035 0.000 1.158 254 P CA 0.460 63.532 63.100 -0.047 0.000 0.769 254 P CB -0.145 31.529 31.700 -0.042 0.000 0.807 255 L N 1.520 122.697 121.223 -0.077 0.000 2.319 255 L HA 0.157 4.497 4.340 -0.001 0.000 0.280 255 L C 0.492 177.344 176.870 -0.030 0.000 1.099 255 L CA -0.606 54.189 54.840 -0.075 0.000 0.828 255 L CB -0.026 41.908 42.059 -0.209 0.000 1.150 255 L HN -0.051 nan 8.230 nan 0.000 0.442 256 D N 1.877 122.293 120.400 0.028 0.000 2.414 256 D HA 0.006 4.645 4.640 -0.001 0.000 0.259 256 D C 0.863 177.176 176.300 0.022 0.000 1.269 256 D CA -0.247 53.778 54.000 0.043 0.000 1.028 256 D CB 0.258 41.113 40.800 0.092 0.000 1.093 256 D HN 0.617 nan 8.370 nan 0.000 0.545 257 E N -0.536 119.686 120.200 0.036 0.000 2.085 257 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 257 E C 0.940 177.561 176.600 0.035 0.000 0.994 257 E CA 1.376 57.792 56.400 0.027 0.000 0.801 257 E CB -0.039 29.682 29.700 0.034 0.000 0.743 257 E HN 0.427 nan 8.360 nan 0.000 0.453 258 D N -0.443 120.009 120.400 0.087 0.000 2.097 258 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 258 D C 1.850 178.068 176.300 -0.135 0.000 0.984 258 D CA 1.343 55.432 54.000 0.148 0.000 0.826 258 D CB -0.657 40.333 40.800 0.317 0.000 0.973 258 D HN 0.362 nan 8.370 nan 0.000 0.460 259 G N 0.811 109.394 108.800 -0.362 0.000 2.446 259 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 259 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 259 G C 1.739 176.423 174.900 -0.361 0.000 1.168 259 G CA 0.529 45.181 45.100 -0.748 0.000 0.771 259 G HN 0.234 nan 8.290 nan 0.000 0.551 260 R N 0.186 120.581 120.500 -0.175 0.000 2.096 260 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 260 R C 2.931 179.189 176.300 -0.070 0.000 1.127 260 R CA 1.350 57.436 56.100 -0.023 0.000 0.968 260 R CB -0.417 29.900 30.300 0.028 0.000 0.861 260 R HN 0.427 nan 8.270 nan 0.000 0.440 261 S N 0.840 116.493 115.700 -0.079 0.000 2.368 261 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 261 S C 1.861 176.413 174.600 -0.081 0.000 1.030 261 S CA 1.127 59.317 58.200 -0.017 0.000 0.999 261 S CB -0.094 63.202 63.200 0.159 0.000 0.844 261 S HN 0.252 nan 8.310 nan 0.000 0.459 262 L N 1.083 122.095 121.223 -0.352 0.000 2.068 262 L HA 0.219 4.559 4.340 -0.001 0.000 0.204 262 L C 2.149 178.957 176.870 -0.103 0.000 1.076 262 L CA 1.517 56.085 54.840 -0.452 0.000 0.753 262 L CB -1.000 40.570 42.059 -0.815 0.000 0.910 262 L HN 0.405 nan 8.230 nan 0.000 0.439 263 L N -0.169 121.046 121.223 -0.013 0.000 2.013 263 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 263 L C 2.771 179.677 176.870 0.061 0.000 1.073 263 L CA 2.369 57.235 54.840 0.044 0.000 0.753 263 L CB -1.042 40.935 42.059 -0.136 0.000 0.890 263 L HN 0.649 nan 8.230 nan 0.000 0.432 264 S N -1.896 113.825 115.700 0.035 0.000 2.423 264 S HA -0.203 4.266 4.470 -0.001 0.000 0.231 264 S C 1.810 176.215 174.600 -0.324 0.000 1.014 264 S CA 1.030 59.129 58.200 -0.168 0.000 0.965 264 S CB -0.533 62.363 63.200 -0.506 0.000 0.785 264 S HN 0.690 nan 8.310 nan 0.000 0.495 265 Q N -0.026 119.685 119.800 -0.149 0.000 2.432 265 Q HA 0.278 4.618 4.340 -0.001 0.000 0.205 265 Q C 1.906 177.964 176.000 0.097 0.000 0.945 265 Q CA 0.710 56.517 55.803 0.008 0.000 0.924 265 Q CB -0.225 28.598 28.738 0.142 0.000 1.016 265 Q HN 0.628 nan 8.270 nan 0.000 0.503 266 M N -0.569 119.053 119.600 0.037 0.000 2.476 266 M HA 0.021 4.501 4.480 -0.001 0.000 0.262 266 M C 1.174 177.482 176.300 0.012 0.000 1.111 266 M CA 0.907 56.243 55.300 0.059 0.000 1.127 266 M CB 0.527 33.158 32.600 0.051 0.000 1.376 266 M HN 0.137 nan 8.290 nan 0.000 0.465 267 L N -1.371 119.808 121.223 -0.073 0.000 2.728 267 L HA 0.188 4.527 4.340 -0.001 0.000 0.238 267 L C 0.047 176.935 176.870 0.029 0.000 1.143 267 L CA -0.308 54.415 54.840 -0.196 0.000 0.937 267 L CB -0.375 41.515 42.059 -0.282 0.000 1.225 267 L HN 0.208 nan 8.230 nan 0.000 0.507 268 H N -1.314 117.796 119.070 0.068 0.000 3.064 268 H HA -0.114 4.442 4.556 -0.001 0.000 0.329 268 H C 0.647 175.992 175.328 0.028 0.000 1.020 268 H CA 0.484 56.564 56.048 0.053 0.000 1.402 268 H CB 0.725 30.511 29.762 0.040 0.000 1.379 268 H HN 0.055 nan 8.280 nan 0.000 0.594 269 Y N 0.752 121.132 120.300 0.133 0.000 2.133 269 Y HA -0.191 4.359 4.550 -0.001 0.000 0.287 269 Y C 1.466 176.749 175.900 -1.027 0.000 1.134 269 Y CA 1.046 58.964 58.100 -0.304 0.000 1.133 269 Y CB 0.218 38.614 38.460 -0.108 0.000 0.987 269 Y HN 0.640 nan 8.280 nan 0.000 0.502 270 D N 0.499 120.492 120.400 -0.678 0.000 2.346 270 D HA 0.029 4.669 4.640 -0.001 0.000 0.260 270 D C -1.935 174.145 176.300 -0.368 0.000 1.252 270 D CA -2.042 51.458 54.000 -0.833 0.000 0.895 270 D CB 1.157 41.759 40.800 -0.330 0.000 1.097 270 D HN 0.007 nan 8.370 nan 0.000 0.489 271 P HA -0.165 nan 4.420 nan 0.000 0.217 271 P C 0.545 177.834 177.300 -0.019 0.000 1.151 271 P CA 1.381 64.441 63.100 -0.067 0.000 0.849 271 P CB 0.162 31.876 31.700 0.024 0.000 0.787 272 N N -1.060 117.628 118.700 -0.020 0.000 2.381 272 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 272 N C 1.404 176.896 175.510 -0.029 0.000 1.025 272 N CA 0.669 53.718 53.050 -0.003 0.000 0.888 272 N CB -0.156 38.343 38.487 0.020 0.000 0.965 272 N HN 0.161 nan 8.380 nan 0.000 0.438 273 K N 0.511 120.858 120.400 -0.089 0.000 2.379 273 K HA 0.076 4.395 4.320 -0.001 0.000 0.194 273 K C 0.368 176.922 176.600 -0.076 0.000 1.031 273 K CA -0.022 56.165 56.287 -0.167 0.000 1.037 273 K CB 0.358 32.617 32.500 -0.402 0.000 0.824 273 K HN 0.140 nan 8.250 nan 0.000 0.516 274 R N 1.957 122.475 120.500 0.029 0.000 2.449 274 R HA 0.126 4.466 4.340 -0.001 0.000 0.296 274 R C 0.187 176.573 176.300 0.143 0.000 1.047 274 R CA -0.106 56.085 56.100 0.152 0.000 1.018 274 R CB 0.229 30.621 30.300 0.153 0.000 0.962 274 R HN 0.071 nan 8.270 nan 0.000 0.428 275 I N 3.205 123.884 120.570 0.182 0.000 2.932 275 I HA -0.131 4.039 4.170 -0.001 0.000 0.295 275 I C 0.423 176.633 176.117 0.154 0.000 1.227 275 I CA 0.694 62.092 61.300 0.163 0.000 1.429 275 I CB 0.673 38.783 38.000 0.184 0.000 1.339 275 I HN 0.780 nan 8.210 nan 0.000 0.589 276 S N 5.669 121.456 115.700 0.146 0.000 2.669 276 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 276 S C 0.957 175.653 174.600 0.160 0.000 1.225 276 S CA -0.237 58.059 58.200 0.159 0.000 0.991 276 S CB 1.663 64.950 63.200 0.144 0.000 0.987 276 S HN 0.799 nan 8.310 nan 0.000 0.552 277 A N 1.532 124.451 122.820 0.165 0.000 1.877 277 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 277 A C 2.207 179.840 177.584 0.082 0.000 1.186 277 A CA 1.448 53.544 52.037 0.099 0.000 0.620 277 A CB -0.926 18.098 19.000 0.041 0.000 0.822 277 A HN 0.879 nan 8.150 nan 0.000 0.443 278 K N -0.517 119.940 120.400 0.095 0.000 2.032 278 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 278 K C 2.370 179.038 176.600 0.113 0.000 1.048 278 K CA 1.239 57.577 56.287 0.085 0.000 0.927 278 K CB -0.400 32.156 32.500 0.093 0.000 0.712 278 K HN 0.447 nan 8.250 nan 0.000 0.441 279 A N 1.513 124.412 122.820 0.131 0.000 1.908 279 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 279 A C 2.368 180.076 177.584 0.207 0.000 1.181 279 A CA 2.023 54.151 52.037 0.152 0.000 0.627 279 A CB -0.673 18.413 19.000 0.143 0.000 0.818 279 A HN 0.376 nan 8.150 nan 0.000 0.445 280 A N -0.260 122.690 122.820 0.217 0.000 1.978 280 A HA -0.065 4.254 4.320 -0.001 0.000 0.220 280 A C 2.079 179.922 177.584 0.432 0.000 1.170 280 A CA 1.473 53.694 52.037 0.307 0.000 0.636 280 A CB -0.625 18.524 19.000 0.249 0.000 0.810 280 A HN 0.503 nan 8.150 nan 0.000 0.448 281 L N -1.235 120.143 121.223 0.259 0.000 2.265 281 L HA -0.167 4.172 4.340 -0.001 0.000 0.215 281 L C 2.585 179.706 176.870 0.418 0.000 1.117 281 L CA 0.920 55.893 54.840 0.222 0.000 0.782 281 L CB -0.324 41.746 42.059 0.018 0.000 0.914 281 L HN 0.452 nan 8.230 nan 0.000 0.441 282 A N -2.547 120.482 122.820 0.349 0.000 2.308 282 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 282 A C 0.833 178.599 177.584 0.302 0.000 1.216 282 A CA -0.245 51.965 52.037 0.288 0.000 0.864 282 A CB -0.450 18.659 19.000 0.182 0.000 0.902 282 A HN 0.267 nan 8.150 nan 0.000 0.499 283 H N 0.932 120.195 119.070 0.320 0.000 2.897 283 H HA 0.079 4.635 4.556 -0.001 0.000 0.347 283 H C -1.690 173.747 175.328 0.181 0.000 1.068 283 H CA -0.990 55.191 56.048 0.222 0.000 1.426 283 H CB 1.161 31.038 29.762 0.191 0.000 1.410 283 H HN 0.027 nan 8.280 nan 0.000 0.597 284 P HA -0.182 nan 4.420 nan 0.000 0.218 284 P C 1.448 178.867 177.300 0.199 0.000 1.146 284 P CA 0.816 63.978 63.100 0.104 0.000 0.813 284 P CB -0.194 31.507 31.700 0.002 0.000 0.778 285 F N -0.173 119.853 119.950 0.127 0.000 2.184 285 F HA -0.177 4.349 4.527 -0.001 0.000 0.301 285 F C 1.249 176.879 175.800 -0.282 0.000 1.076 285 F CA 1.384 59.277 58.000 -0.177 0.000 1.295 285 F CB -0.696 38.017 39.000 -0.478 0.000 1.026 285 F HN -0.175 nan 8.300 nan 0.000 0.494 286 F N 0.187 120.148 119.950 0.019 0.000 2.645 286 F HA 0.164 4.691 4.527 -0.001 0.000 0.300 286 F C 2.088 177.752 175.800 -0.227 0.000 1.115 286 F CA 0.193 58.057 58.000 -0.228 0.000 1.355 286 F CB -1.193 37.730 39.000 -0.128 0.000 1.026 286 F HN 0.118 nan 8.300 nan 0.000 0.536 287 Q N 1.469 121.265 119.800 -0.007 0.000 2.119 287 Q HA -0.173 4.166 4.340 -0.001 0.000 0.201 287 Q C 0.854 176.806 176.000 -0.079 0.000 0.972 287 Q CA 2.036 57.826 55.803 -0.022 0.000 0.847 287 Q CB -0.100 28.638 28.738 0.000 0.000 0.903 287 Q HN 0.377 nan 8.270 nan 0.000 0.433 288 D N 0.376 120.706 120.400 -0.115 0.000 2.738 288 D HA 0.051 4.690 4.640 -0.001 0.000 0.246 288 D C -0.273 175.928 176.300 -0.166 0.000 1.270 288 D CA -0.371 53.556 54.000 -0.121 0.000 0.833 288 D CB 0.162 40.904 40.800 -0.096 0.000 1.040 288 D HN 0.121 nan 8.370 nan 0.000 0.487 289 V N 1.428 121.206 119.914 -0.227 0.000 2.637 289 V HA 0.368 4.487 4.120 -0.001 0.000 0.296 289 V C 0.491 176.456 176.094 -0.214 0.000 1.046 289 V CA 0.535 62.666 62.300 -0.282 0.000 1.066 289 V CB 0.889 32.390 31.823 -0.536 0.000 0.968 289 V HN 0.605 nan 8.190 nan 0.000 0.483 290 T N 3.217 117.680 114.554 -0.151 0.000 2.762 290 T HA 0.483 4.833 4.350 -0.001 0.000 0.272 290 T C -0.226 174.437 174.700 -0.062 0.000 0.982 290 T CA -0.770 61.272 62.100 -0.096 0.000 1.013 290 T CB 1.501 70.323 68.868 -0.076 0.000 1.309 290 T HN 0.554 nan 8.240 nan 0.000 0.572 291 K N 1.873 122.251 120.400 -0.037 0.000 2.961 291 K HA 0.349 4.669 4.320 -0.001 0.000 0.187 291 K C -2.575 174.009 176.600 -0.026 0.000 1.110 291 K CA -1.919 54.359 56.287 -0.014 0.000 0.968 291 K CB 0.138 32.640 32.500 0.004 0.000 1.287 291 K HN 0.397 nan 8.250 nan 0.000 0.578 292 P HA -0.031 nan 4.420 nan 0.000 0.264 292 P C -0.554 176.722 177.300 -0.040 0.000 1.193 292 P CA -0.275 62.795 63.100 -0.051 0.000 0.763 292 P CB 0.823 32.480 31.700 -0.071 0.000 0.810 293 V N 6.632 126.534 119.914 -0.019 0.000 2.427 293 V HA 0.144 4.264 4.120 -0.001 0.000 0.268 293 V C -1.794 174.312 176.094 0.021 0.000 1.046 293 V CA -1.381 60.918 62.300 -0.001 0.000 0.970 293 V CB 0.237 32.061 31.823 0.002 0.000 1.001 293 V HN 0.566 nan 8.190 nan 0.000 0.476 294 P HA -0.003 nan 4.420 nan 0.000 0.258 294 P C 0.015 177.428 177.300 0.187 0.000 1.187 294 P CA -0.039 63.121 63.100 0.099 0.000 0.767 294 P CB -0.026 31.716 31.700 0.070 0.000 0.770 295 H N 3.353 122.470 119.070 0.080 0.000 3.231 295 H HA -0.039 4.516 4.556 -0.001 0.000 0.280 295 H C 0.099 175.507 175.328 0.134 0.000 0.901 295 H CA 0.522 56.620 56.048 0.084 0.000 1.414 295 H CB -0.331 29.472 29.762 0.068 0.000 1.433 295 H HN 0.314 nan 8.280 nan 0.000 0.549 296 L N 0.000 121.352 121.223 0.215 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.926 54.840 0.144 0.000 0.813 296 L CB 0.000 42.151 42.059 0.153 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502