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 2v22_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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 E N 0.722 120.912 120.200 -0.016 0.000 2.338 2 E HA 0.025 4.374 4.350 -0.001 0.000 0.197 2 E C 1.241 177.788 176.600 -0.089 0.000 1.007 2 E CA 1.041 57.416 56.400 -0.041 0.000 0.849 2 E CB -0.298 29.377 29.700 -0.041 0.000 0.774 2 E HN 0.382 nan 8.360 nan 0.000 0.506 3 N N -0.285 118.311 118.700 -0.172 0.000 2.398 3 N HA 0.070 4.809 4.740 -0.001 0.000 0.188 3 N C -0.780 174.420 175.510 -0.517 0.000 1.122 3 N CA 0.261 53.090 53.050 -0.368 0.000 0.866 3 N CB 0.237 38.413 38.487 -0.519 0.000 0.970 3 N HN 0.090 nan 8.380 nan 0.000 0.462 4 F N 0.479 120.371 119.950 -0.097 0.000 2.450 4 F HA 0.343 4.870 4.527 -0.001 0.000 0.332 4 F C 0.583 176.326 175.800 -0.095 0.000 1.093 4 F CA -1.137 56.805 58.000 -0.098 0.000 1.003 4 F CB 1.492 40.416 39.000 -0.127 0.000 1.151 4 F HN -0.229 nan 8.300 nan 0.000 0.474 5 Q N 3.755 123.620 119.800 0.108 0.000 2.372 5 Q HA 0.298 4.637 4.340 -0.001 0.000 0.259 5 Q C -1.132 174.879 176.000 0.019 0.000 0.993 5 Q CA -0.597 55.223 55.803 0.029 0.000 0.854 5 Q CB 0.954 29.691 28.738 -0.001 0.000 1.231 5 Q HN 0.458 nan 8.270 nan 0.000 0.462 6 K N 3.309 123.691 120.400 -0.031 0.000 2.412 6 K HA 0.055 4.374 4.320 -0.001 0.000 0.284 6 K C 0.047 176.633 176.600 -0.022 0.000 1.046 6 K CA -0.070 56.178 56.287 -0.065 0.000 0.999 6 K CB 1.001 33.361 32.500 -0.234 0.000 0.941 6 K HN 0.538 nan 8.250 nan 0.000 0.474 7 V N 2.535 122.460 119.914 0.019 0.000 2.490 7 V HA -0.076 4.043 4.120 -0.001 0.000 0.238 7 V C 0.265 176.394 176.094 0.058 0.000 1.056 7 V CA 0.999 63.305 62.300 0.010 0.000 1.075 7 V CB -0.128 31.668 31.823 -0.045 0.000 0.746 7 V HN 0.906 nan 8.190 nan 0.000 0.479 8 E N -0.544 119.732 120.200 0.127 0.000 2.378 8 E HA 0.316 4.665 4.350 -0.001 0.000 0.283 8 E C -1.049 175.675 176.600 0.207 0.000 0.979 8 E CA -0.852 55.641 56.400 0.154 0.000 0.795 8 E CB 1.634 31.370 29.700 0.060 0.000 1.221 8 E HN 0.080 nan 8.360 nan 0.000 0.428 9 K N 3.183 123.670 120.400 0.145 0.000 2.472 9 K HA 0.055 4.375 4.320 -0.001 0.000 0.280 9 K C 0.673 177.191 176.600 -0.136 0.000 1.028 9 K CA 0.136 56.277 56.287 -0.243 0.000 1.045 9 K CB 0.343 32.710 32.500 -0.221 0.000 0.902 9 K HN 0.725 nan 8.250 nan 0.000 0.478 10 I N 0.807 121.280 120.570 -0.162 0.000 4.018 10 I HA 0.351 4.520 4.170 -0.001 0.000 0.337 10 I C 0.594 176.653 176.117 -0.096 0.000 1.327 10 I CA -0.361 60.899 61.300 -0.067 0.000 1.100 10 I CB 0.287 38.302 38.000 0.026 0.000 1.025 10 I HN 0.755 nan 8.210 nan 0.000 0.396 11 G N 1.400 110.107 108.800 -0.156 0.000 2.359 11 G HA2 0.035 3.995 3.960 -0.001 0.000 0.303 11 G HA3 0.035 3.995 3.960 -0.001 0.000 0.303 11 G C -1.692 173.125 174.900 -0.138 0.000 1.293 11 G CA -0.871 44.153 45.100 -0.127 0.000 0.964 11 G HN 0.213 nan 8.290 nan 0.000 0.531 12 E N -1.004 119.132 120.200 -0.107 0.000 2.248 12 E HA 0.623 4.972 4.350 -0.001 0.000 0.272 12 E C 0.336 176.865 176.600 -0.119 0.000 1.008 12 E CA 0.383 56.722 56.400 -0.102 0.000 0.856 12 E CB 1.756 31.406 29.700 -0.084 0.000 1.120 12 E HN 1.272 nan 8.360 nan 0.000 0.397 13 G N 0.892 109.612 108.800 -0.134 0.000 2.378 13 G HA2 0.372 4.332 3.960 -0.001 0.000 0.291 13 G HA3 0.372 4.332 3.960 -0.001 0.000 0.291 13 G C -0.900 173.882 174.900 -0.197 0.000 1.421 13 G CA -0.681 44.323 45.100 -0.160 0.000 1.154 13 G HN 0.523 nan 8.290 nan 0.000 0.590 14 T N 1.037 115.386 114.554 -0.341 0.000 3.318 14 T HA -0.239 4.111 4.350 -0.001 0.000 0.428 14 T C 0.215 174.642 174.700 -0.454 0.000 0.768 14 T CA 1.174 62.937 62.100 -0.561 0.000 2.218 14 T CB -2.400 66.299 68.868 -0.282 0.000 1.689 14 T HN 1.872 nan 8.240 nan 0.000 0.671 15 Y N -2.754 117.544 120.300 -0.004 0.000 2.535 15 Y HA 0.017 4.566 4.550 -0.001 0.000 0.023 15 Y C 1.002 176.900 175.900 -0.004 0.000 1.731 15 Y CA 1.144 59.242 58.100 -0.003 0.000 1.399 15 Y CB -1.152 37.308 38.460 0.001 0.000 2.046 15 Y HN 1.973 nan 8.280 nan 0.000 0.258 16 G N 0.090 108.985 108.800 0.158 0.000 2.825 16 G HA2 0.158 4.117 3.960 -0.001 0.000 0.686 16 G HA3 0.158 4.117 3.960 -0.001 0.000 0.686 16 G C -0.390 174.529 174.900 0.031 0.000 1.362 16 G CA -0.756 44.389 45.100 0.075 0.000 0.975 16 G HN 1.666 nan 8.290 nan 0.000 0.594 17 V N -0.044 119.883 119.914 0.021 0.000 3.096 17 V HA 0.545 4.665 4.120 -0.001 0.000 0.306 17 V C 1.126 177.163 176.094 -0.096 0.000 1.088 17 V CA -0.408 61.840 62.300 -0.086 0.000 1.129 17 V CB 1.308 33.032 31.823 -0.166 0.000 1.014 17 V HN 1.189 nan 8.190 nan 0.000 0.486 18 V N 3.235 123.024 119.914 -0.209 0.000 2.384 18 V HA 0.450 4.569 4.120 -0.001 0.000 0.287 18 V C -0.762 175.166 176.094 -0.277 0.000 1.020 18 V CA -0.443 61.789 62.300 -0.114 0.000 0.850 18 V CB 0.859 32.651 31.823 -0.051 0.000 0.987 18 V HN 0.764 nan 8.190 nan 0.000 0.436 19 Y N 2.738 123.087 120.300 0.082 0.000 2.387 19 Y HA 0.476 5.026 4.550 -0.001 0.000 0.336 19 Y C 0.443 176.379 175.900 0.059 0.000 1.067 19 Y CA -0.566 57.570 58.100 0.061 0.000 1.114 19 Y CB 1.686 40.177 38.460 0.052 0.000 1.208 19 Y HN 0.510 nan 8.280 nan 0.000 0.458 20 K N 2.243 122.740 120.400 0.162 0.000 2.205 20 K HA 0.795 5.115 4.320 -0.001 0.000 0.279 20 K C -1.171 175.420 176.600 -0.015 0.000 1.027 20 K CA -0.251 56.028 56.287 -0.013 0.000 0.932 20 K CB 0.575 32.934 32.500 -0.235 0.000 1.032 20 K HN 0.806 nan 8.250 nan 0.000 0.466 21 A N 3.742 126.531 122.820 -0.052 0.000 2.606 21 A HA 0.560 4.880 4.320 -0.001 0.000 0.293 21 A C -1.558 176.045 177.584 0.032 0.000 1.082 21 A CA -1.120 50.923 52.037 0.011 0.000 0.685 21 A CB 1.267 20.300 19.000 0.054 0.000 1.284 21 A HN 0.856 nan 8.150 nan 0.000 0.408 22 R N 1.526 122.070 120.500 0.073 0.000 2.637 22 R HA 0.457 4.797 4.340 -0.001 0.000 0.291 22 R C -0.974 175.403 176.300 0.128 0.000 0.963 22 R CA -0.871 55.280 56.100 0.085 0.000 0.901 22 R CB 1.173 31.477 30.300 0.005 0.000 1.160 22 R HN 0.650 nan 8.270 nan 0.000 0.457 23 N N 2.188 120.933 118.700 0.076 0.000 2.427 23 N HA -0.025 4.715 4.740 -0.001 0.000 0.269 23 N C 0.209 175.623 175.510 -0.159 0.000 1.235 23 N CA 0.222 53.154 53.050 -0.198 0.000 0.934 23 N CB 0.898 39.296 38.487 -0.148 0.000 1.121 23 N HN 0.554 nan 8.380 nan 0.000 0.480 24 K N 3.072 123.351 120.400 -0.201 0.000 2.209 24 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 24 K C 1.573 178.101 176.600 -0.120 0.000 1.048 24 K CA 1.048 57.257 56.287 -0.130 0.000 0.940 24 K CB 0.278 32.704 32.500 -0.123 0.000 0.729 24 K HN 0.528 nan 8.250 nan 0.000 0.451 25 L N -0.153 120.976 121.223 -0.156 0.000 2.168 25 L HA -0.060 4.279 4.340 -0.001 0.000 0.203 25 L C 2.455 179.273 176.870 -0.087 0.000 1.078 25 L CA 1.343 56.112 54.840 -0.118 0.000 0.780 25 L CB -0.274 41.703 42.059 -0.136 0.000 0.939 25 L HN 0.319 nan 8.230 nan 0.000 0.451 26 T N -5.150 109.349 114.554 -0.091 0.000 2.990 26 T HA 0.275 4.625 4.350 -0.001 0.000 0.249 26 T C 1.435 176.114 174.700 -0.035 0.000 1.039 26 T CA 0.617 62.684 62.100 -0.054 0.000 1.036 26 T CB 1.037 69.878 68.868 -0.044 0.000 0.994 26 T HN 0.378 nan 8.240 nan 0.000 0.489 27 G N 1.363 110.140 108.800 -0.039 0.000 2.194 27 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 27 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 27 G C -0.137 174.768 174.900 0.008 0.000 0.987 27 G CA 0.158 45.248 45.100 -0.017 0.000 0.635 27 G HN 0.840 nan 8.290 nan 0.000 0.520 28 E N 0.799 121.013 120.200 0.023 0.000 2.465 28 E HA 0.335 4.685 4.350 -0.001 0.000 0.260 28 E C 0.408 177.059 176.600 0.084 0.000 0.980 28 E CA -0.180 56.256 56.400 0.061 0.000 0.927 28 E CB 0.563 30.310 29.700 0.079 0.000 0.934 28 E HN 0.188 nan 8.360 nan 0.000 0.459 29 V N 5.952 125.913 119.914 0.077 0.000 2.461 29 V HA 0.233 4.352 4.120 -0.001 0.000 0.275 29 V C 0.423 176.597 176.094 0.133 0.000 1.047 29 V CA -0.267 62.060 62.300 0.044 0.000 0.955 29 V CB 0.767 32.571 31.823 -0.033 0.000 0.988 29 V HN 0.546 nan 8.190 nan 0.000 0.471 30 V N 1.910 121.893 119.914 0.114 0.000 3.158 30 V HA 1.040 5.159 4.120 -0.001 0.000 0.311 30 V C -0.179 176.042 176.094 0.212 0.000 1.181 30 V CA -1.084 61.326 62.300 0.184 0.000 1.054 30 V CB 2.016 33.904 31.823 0.109 0.000 1.085 30 V HN 0.998 nan 8.190 nan 0.000 0.446 31 A N 1.639 124.626 122.820 0.279 0.000 2.287 31 A HA 0.845 5.164 4.320 -0.001 0.000 0.317 31 A C -0.788 176.940 177.584 0.241 0.000 1.220 31 A CA -0.568 51.647 52.037 0.297 0.000 0.835 31 A CB 0.661 19.859 19.000 0.331 0.000 1.180 31 A HN 0.908 nan 8.150 nan 0.000 0.500 32 L N 2.879 124.214 121.223 0.187 0.000 2.276 32 L HA 0.395 4.735 4.340 -0.001 0.000 0.286 32 L C 0.328 177.350 176.870 0.254 0.000 1.024 32 L CA -0.313 54.624 54.840 0.161 0.000 0.826 32 L CB 1.415 43.535 42.059 0.102 0.000 1.211 32 L HN 0.697 nan 8.230 nan 0.000 0.422 33 K N 4.887 125.441 120.400 0.257 0.000 2.253 33 K HA 0.231 4.551 4.320 -0.001 0.000 0.277 33 K C -0.502 176.177 176.600 0.133 0.000 1.053 33 K CA -0.545 55.872 56.287 0.217 0.000 0.892 33 K CB 0.851 33.542 32.500 0.318 0.000 1.102 33 K HN 0.354 nan 8.250 nan 0.000 0.469 34 K N 6.497 126.947 120.400 0.083 0.000 2.389 34 K HA 0.211 4.530 4.320 -0.001 0.000 0.261 34 K C -0.922 175.618 176.600 -0.100 0.000 1.014 34 K CA -0.642 55.579 56.287 -0.110 0.000 0.920 34 K CB 0.479 32.970 32.500 -0.015 0.000 1.149 34 K HN 0.456 nan 8.250 nan 0.000 0.444 35 I N 3.614 124.099 120.570 -0.141 0.000 2.428 35 I HA 0.257 4.426 4.170 -0.001 0.000 0.289 35 I C 0.610 176.645 176.117 -0.137 0.000 1.019 35 I CA -0.272 60.980 61.300 -0.080 0.000 1.351 35 I CB 1.071 39.048 38.000 -0.040 0.000 1.412 35 I HN 0.376 nan 8.210 nan 0.000 0.513 36 R N 5.715 126.172 120.500 -0.072 0.000 2.312 36 R HA 0.545 4.885 4.340 -0.001 0.000 0.311 36 R C -0.929 175.350 176.300 -0.036 0.000 1.004 36 R CA -0.609 55.454 56.100 -0.061 0.000 0.902 36 R CB 0.820 31.100 30.300 -0.033 0.000 1.073 36 R HN 0.525 nan 8.270 nan 0.000 0.457 37 L N 3.264 124.470 121.223 -0.028 0.000 2.719 37 L HA 0.280 4.620 4.340 -0.001 0.000 0.236 37 L C -0.699 176.167 176.870 -0.007 0.000 1.221 37 L CA -0.810 54.023 54.840 -0.012 0.000 1.048 37 L CB 0.403 42.463 42.059 0.002 0.000 1.364 37 L HN 0.535 nan 8.230 nan 0.000 0.447 38 D N -0.486 119.908 120.400 -0.010 0.000 2.552 38 D HA -0.124 4.515 4.640 -0.001 0.000 0.274 38 D C 1.299 177.595 176.300 -0.006 0.000 1.406 38 D CA 0.181 54.177 54.000 -0.006 0.000 1.311 38 D CB -0.020 40.775 40.800 -0.008 0.000 1.146 38 D HN 0.285 nan 8.370 nan 0.000 0.541 39 T N 0.297 114.851 114.554 -0.001 0.000 3.666 39 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 39 T C 0.849 175.548 174.700 -0.003 0.000 0.993 39 T CA 1.051 63.151 62.100 -0.000 0.000 2.723 39 T CB -0.401 68.469 68.868 0.003 0.000 0.993 39 T HN 0.541 nan 8.240 nan 0.000 0.463 40 E N -0.879 119.317 120.200 -0.006 0.000 2.820 40 E HA 0.067 4.417 4.350 -0.001 0.000 0.210 40 E C 1.611 178.204 176.600 -0.012 0.000 1.005 40 E CA 0.913 57.308 56.400 -0.008 0.000 1.678 40 E CB -0.227 29.469 29.700 -0.007 0.000 2.013 40 E HN 0.504 nan 8.360 nan 0.000 1.011 41 T N -0.331 114.214 114.554 -0.016 0.000 3.374 41 T HA 0.087 4.437 4.350 -0.001 0.000 0.212 41 T C 1.021 175.709 174.700 -0.021 0.000 0.981 41 T CA 1.062 63.148 62.100 -0.023 0.000 2.269 41 T CB -0.353 68.494 68.868 -0.034 0.000 1.403 41 T HN -0.010 nan 8.240 nan 0.000 0.350 42 E N 0.562 120.748 120.200 -0.024 0.000 2.641 42 E HA 0.384 4.733 4.350 -0.001 0.000 0.224 42 E C 0.858 177.452 176.600 -0.011 0.000 0.951 42 E CA 0.543 56.931 56.400 -0.020 0.000 1.102 42 E CB 0.790 30.471 29.700 -0.031 0.000 1.091 42 E HN 0.881 nan 8.360 nan 0.000 0.507 43 G N 0.497 109.293 108.800 -0.007 0.000 2.587 43 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.212 43 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.212 43 G C -0.314 174.591 174.900 0.008 0.000 1.327 43 G CA -0.436 44.667 45.100 0.004 0.000 0.898 43 G HN 0.018 nan 8.290 nan 0.000 0.551 44 V N 3.288 123.216 119.914 0.023 0.000 2.493 44 V HA 0.314 4.433 4.120 -0.001 0.000 0.292 44 V C -1.035 175.073 176.094 0.023 0.000 1.016 44 V CA 0.035 62.351 62.300 0.027 0.000 1.097 44 V CB 0.606 32.455 31.823 0.044 0.000 0.947 44 V HN 0.683 nan 8.190 nan 0.000 0.479 45 P HA 0.120 nan 4.420 nan 0.000 0.270 45 P C 0.864 178.194 177.300 0.051 0.000 1.223 45 P CA -0.170 62.948 63.100 0.031 0.000 0.785 45 P CB 0.542 32.270 31.700 0.047 0.000 0.923 46 S N -0.436 115.298 115.700 0.056 0.000 2.428 46 S HA -0.146 4.324 4.470 -0.001 0.000 0.230 46 S C 1.702 176.352 174.600 0.083 0.000 1.014 46 S CA 1.452 59.691 58.200 0.064 0.000 0.957 46 S CB -1.789 61.447 63.200 0.061 0.000 0.784 46 S HN 0.630 nan 8.310 nan 0.000 0.499 47 T N 0.062 114.680 114.554 0.106 0.000 2.803 47 T HA 0.062 4.411 4.350 -0.001 0.000 0.269 47 T C 1.846 176.606 174.700 0.099 0.000 1.052 47 T CA 1.204 63.370 62.100 0.111 0.000 1.136 47 T CB -0.706 68.249 68.868 0.146 0.000 0.864 47 T HN 0.574 nan 8.240 nan 0.000 0.467 48 A N 1.527 124.400 122.820 0.088 0.000 1.911 48 A HA 0.269 4.588 4.320 -0.001 0.000 0.212 48 A C 2.333 179.948 177.584 0.052 0.000 1.189 48 A CA 0.550 52.630 52.037 0.071 0.000 0.639 48 A CB -0.441 18.591 19.000 0.053 0.000 0.839 48 A HN 0.403 nan 8.150 nan 0.000 0.449 49 I N 0.421 121.020 120.570 0.049 0.000 2.103 49 I HA -0.344 3.825 4.170 -0.001 0.000 0.241 49 I C 2.573 178.722 176.117 0.054 0.000 1.036 49 I CA 2.092 63.419 61.300 0.046 0.000 1.300 49 I CB -1.382 36.647 38.000 0.049 0.000 1.010 49 I HN 0.362 nan 8.210 nan 0.000 0.406 50 R N 0.067 120.609 120.500 0.070 0.000 2.066 50 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 50 R C 2.275 178.634 176.300 0.097 0.000 1.131 50 R CA 1.415 57.564 56.100 0.082 0.000 0.955 50 R CB -0.366 29.988 30.300 0.089 0.000 0.851 50 R HN 0.467 nan 8.270 nan 0.000 0.432 51 E N 0.879 121.148 120.200 0.115 0.000 2.118 51 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 51 E C 1.774 178.423 176.600 0.082 0.000 0.992 51 E CA 1.250 57.741 56.400 0.152 0.000 0.804 51 E CB 0.003 29.819 29.700 0.194 0.000 0.741 51 E HN 0.314 nan 8.360 nan 0.000 0.458 52 I N 0.730 121.327 120.570 0.045 0.000 2.277 52 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 52 I C 2.634 178.744 176.117 -0.012 0.000 1.094 52 I CA 1.137 62.432 61.300 -0.008 0.000 1.393 52 I CB -0.235 37.745 38.000 -0.033 0.000 1.078 52 I HN 0.183 nan 8.210 nan 0.000 0.417 53 S N 1.325 117.030 115.700 0.009 0.000 2.371 53 S HA -0.067 4.402 4.470 -0.001 0.000 0.224 53 S C 2.003 176.607 174.600 0.006 0.000 1.029 53 S CA 0.774 58.980 58.200 0.010 0.000 0.978 53 S CB -0.868 62.347 63.200 0.024 0.000 0.833 53 S HN 0.336 nan 8.310 nan 0.000 0.466 54 L N 0.186 121.420 121.223 0.018 0.000 2.027 54 L HA 0.014 4.353 4.340 -0.001 0.000 0.206 54 L C 2.578 179.395 176.870 -0.088 0.000 1.074 54 L CA 0.818 55.662 54.840 0.006 0.000 0.745 54 L CB -0.575 41.534 42.059 0.084 0.000 0.898 54 L HN 0.277 nan 8.230 nan 0.000 0.433 55 L N 0.590 121.733 121.223 -0.134 0.000 2.275 55 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 55 L C 2.432 179.223 176.870 -0.132 0.000 1.119 55 L CA 1.616 56.311 54.840 -0.242 0.000 0.790 55 L CB -0.605 41.355 42.059 -0.166 0.000 0.919 55 L HN 0.310 nan 8.230 nan 0.000 0.443 56 K N -1.574 118.782 120.400 -0.074 0.000 2.400 56 K HA -0.014 4.305 4.320 -0.001 0.000 0.194 56 K C 1.369 177.956 176.600 -0.022 0.000 1.033 56 K CA 0.701 56.959 56.287 -0.048 0.000 1.021 56 K CB -0.113 32.364 32.500 -0.039 0.000 0.808 56 K HN 0.324 nan 8.250 nan 0.000 0.505 57 E N 1.038 121.229 120.200 -0.015 0.000 2.285 57 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 57 E C -0.025 176.591 176.600 0.027 0.000 0.997 57 E CA 0.264 56.676 56.400 0.021 0.000 0.845 57 E CB 0.112 29.835 29.700 0.037 0.000 0.782 57 E HN 0.304 nan 8.360 nan 0.000 0.491 58 L N 2.532 123.742 121.223 -0.022 0.000 2.282 58 L HA 0.206 4.545 4.340 -0.001 0.000 0.287 58 L C 0.041 176.898 176.870 -0.021 0.000 1.075 58 L CA -0.231 54.616 54.840 0.012 0.000 0.839 58 L CB 0.168 42.179 42.059 -0.080 0.000 1.219 58 L HN 0.017 nan 8.230 nan 0.000 0.434 59 N N 3.402 122.109 118.700 0.012 0.000 2.546 59 N HA 0.254 4.994 4.740 -0.001 0.000 0.238 59 N C -1.298 174.021 175.510 -0.318 0.000 0.984 59 N CA -0.449 52.543 53.050 -0.097 0.000 0.935 59 N CB 0.709 39.174 38.487 -0.037 0.000 1.122 59 N HN 0.621 nan 8.380 nan 0.000 0.510 60 H N 2.775 121.571 119.070 -0.457 0.000 3.085 60 H HA 0.292 4.847 4.556 -0.001 0.000 0.356 60 H C -2.197 172.928 175.328 -0.338 0.000 1.178 60 H CA -1.047 54.629 56.048 -0.620 0.000 1.214 60 H CB 1.958 31.134 29.762 -0.978 0.000 1.881 60 H HN 0.302 nan 8.280 nan 0.000 0.538 61 P HA -0.067 nan 4.420 nan 0.000 0.220 61 P C -0.218 177.027 177.300 -0.091 0.000 1.144 61 P CA 1.351 64.245 63.100 -0.344 0.000 0.800 61 P CB 0.192 31.643 31.700 -0.415 0.000 0.772 62 N N -1.322 117.516 118.700 0.230 0.000 2.234 62 N HA 0.235 4.975 4.740 -0.001 0.000 0.227 62 N C -0.284 175.268 175.510 0.070 0.000 1.151 62 N CA -0.106 53.034 53.050 0.150 0.000 0.865 62 N CB 0.379 38.950 38.487 0.141 0.000 1.066 62 N HN 0.100 nan 8.380 nan 0.000 0.515 63 I N 1.364 121.970 120.570 0.060 0.000 2.478 63 I HA 0.228 4.397 4.170 -0.001 0.000 0.287 63 I C 0.140 176.260 176.117 0.005 0.000 1.042 63 I CA -1.346 59.977 61.300 0.038 0.000 1.067 63 I CB 1.798 39.791 38.000 -0.011 0.000 1.233 63 I HN -0.178 nan 8.210 nan 0.000 0.431 64 V N 2.825 122.753 119.914 0.024 0.000 2.928 64 V HA 0.037 4.156 4.120 -0.001 0.000 0.307 64 V C 0.235 176.371 176.094 0.070 0.000 1.105 64 V CA -0.255 62.060 62.300 0.025 0.000 1.223 64 V CB 0.124 31.943 31.823 -0.006 0.000 0.930 64 V HN 0.811 nan 8.190 nan 0.000 0.499 65 K N 3.175 123.634 120.400 0.099 0.000 2.234 65 K HA 0.503 4.823 4.320 -0.001 0.000 0.277 65 K C -0.666 176.027 176.600 0.155 0.000 1.038 65 K CA -0.848 55.485 56.287 0.077 0.000 0.888 65 K CB 1.165 33.687 32.500 0.037 0.000 1.091 65 K HN 0.759 nan 8.250 nan 0.000 0.467 66 L N 7.071 128.335 121.223 0.069 0.000 2.363 66 L HA 0.144 4.483 4.340 -0.001 0.000 0.286 66 L C 0.293 177.091 176.870 -0.119 0.000 1.106 66 L CA 0.416 55.178 54.840 -0.130 0.000 0.859 66 L CB 0.163 42.108 42.059 -0.190 0.000 1.223 66 L HN 0.857 nan 8.230 nan 0.000 0.446 67 L N 2.717 123.874 121.223 -0.110 0.000 2.093 67 L HA 0.114 4.453 4.340 -0.001 0.000 0.208 67 L C 0.368 177.194 176.870 -0.073 0.000 1.085 67 L CA 0.828 55.634 54.840 -0.056 0.000 0.755 67 L CB -0.245 41.813 42.059 -0.001 0.000 0.904 67 L HN 0.652 nan 8.230 nan 0.000 0.435 68 D N -2.497 117.820 120.400 -0.139 0.000 2.683 68 D HA 0.366 5.005 4.640 -0.001 0.000 0.246 68 D C -1.554 174.652 176.300 -0.157 0.000 1.238 68 D CA -0.269 53.671 54.000 -0.101 0.000 0.759 68 D CB 2.358 43.143 40.800 -0.025 0.000 1.349 68 D HN -0.346 nan 8.370 nan 0.000 0.426 69 V N 2.551 122.396 119.914 -0.115 0.000 2.483 69 V HA 0.548 4.668 4.120 -0.001 0.000 0.297 69 V C -0.071 175.974 176.094 -0.082 0.000 1.027 69 V CA -0.594 61.620 62.300 -0.145 0.000 0.855 69 V CB 1.581 33.282 31.823 -0.204 0.000 0.995 69 V HN 0.446 nan 8.190 nan 0.000 0.424 70 I N 4.137 124.696 120.570 -0.019 0.000 2.474 70 I HA 0.476 4.645 4.170 -0.001 0.000 0.294 70 I C -0.361 175.857 176.117 0.168 0.000 1.005 70 I CA -0.588 60.765 61.300 0.089 0.000 1.113 70 I CB 1.847 39.904 38.000 0.094 0.000 1.289 70 I HN 0.633 nan 8.210 nan 0.000 0.436 71 H N 4.261 123.393 119.070 0.104 0.000 2.676 71 H HA 0.164 4.719 4.556 -0.001 0.000 0.238 71 H C 0.248 175.617 175.328 0.069 0.000 1.276 71 H CA -0.348 55.742 56.048 0.071 0.000 0.983 71 H CB 0.358 30.145 29.762 0.043 0.000 2.000 71 H HN 0.706 nan 8.280 nan 0.000 0.584 72 T N -2.758 111.934 114.554 0.230 0.000 2.640 72 T HA -0.035 4.314 4.350 -0.001 0.000 0.316 72 T C 1.469 176.231 174.700 0.104 0.000 1.036 72 T CA -0.069 62.118 62.100 0.145 0.000 1.009 72 T CB 1.197 70.154 68.868 0.149 0.000 1.017 72 T HN 0.489 nan 8.240 nan 0.000 0.530 73 E N 0.436 120.673 120.200 0.061 0.000 2.208 73 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 73 E C 0.945 177.568 176.600 0.038 0.000 0.988 73 E CA 1.224 57.646 56.400 0.037 0.000 0.828 73 E CB -0.077 29.634 29.700 0.018 0.000 0.763 73 E HN 0.807 nan 8.360 nan 0.000 0.478 74 N N -0.099 118.627 118.700 0.043 0.000 2.171 74 N HA 0.082 4.821 4.740 -0.001 0.000 0.212 74 N C -0.738 174.777 175.510 0.008 0.000 1.184 74 N CA -0.076 52.990 53.050 0.026 0.000 0.888 74 N CB 0.633 39.132 38.487 0.020 0.000 1.038 74 N HN -0.090 nan 8.380 nan 0.000 0.517 75 K N 0.429 120.838 120.400 0.016 0.000 2.482 75 K HA 0.504 4.823 4.320 -0.001 0.000 0.257 75 K C -1.542 175.022 176.600 -0.060 0.000 0.969 75 K CA -0.854 55.382 56.287 -0.085 0.000 0.842 75 K CB 2.589 34.977 32.500 -0.187 0.000 1.359 75 K HN -0.037 nan 8.250 nan 0.000 0.441 76 L N 1.538 122.649 121.223 -0.186 0.000 2.406 76 L HA 0.454 4.793 4.340 -0.001 0.000 0.272 76 L C -1.880 174.863 176.870 -0.212 0.000 0.980 76 L CA -0.435 54.344 54.840 -0.102 0.000 0.831 76 L CB 1.084 43.101 42.059 -0.069 0.000 1.253 76 L HN 0.498 nan 8.230 nan 0.000 0.406 77 Y N 5.202 125.468 120.300 -0.057 0.000 2.341 77 Y HA 0.591 5.141 4.550 -0.001 0.000 0.338 77 Y C -0.417 175.396 175.900 -0.145 0.000 0.965 77 Y CA -0.761 57.294 58.100 -0.075 0.000 1.108 77 Y CB 1.720 40.126 38.460 -0.090 0.000 1.180 77 Y HN 0.355 nan 8.280 nan 0.000 0.458 78 L N 4.584 125.799 121.223 -0.014 0.000 2.289 78 L HA 0.609 4.948 4.340 -0.001 0.000 0.285 78 L C -0.777 175.911 176.870 -0.303 0.000 1.049 78 L CA -1.108 53.589 54.840 -0.239 0.000 0.804 78 L CB 1.246 43.141 42.059 -0.273 0.000 1.195 78 L HN 0.323 nan 8.230 nan 0.000 0.428 79 V N 3.636 123.280 119.914 -0.449 0.000 2.378 79 V HA 0.441 4.560 4.120 -0.001 0.000 0.288 79 V C -0.306 175.565 176.094 -0.372 0.000 1.016 79 V CA -0.363 61.738 62.300 -0.331 0.000 0.840 79 V CB 1.166 32.822 31.823 -0.278 0.000 0.994 79 V HN 0.425 nan 8.190 nan 0.000 0.431 80 F N 1.757 121.704 119.950 -0.005 0.000 2.541 80 F HA 0.519 5.045 4.527 -0.001 0.000 0.331 80 F C 0.876 176.705 175.800 0.048 0.000 1.057 80 F CA -1.097 56.912 58.000 0.016 0.000 0.975 80 F CB 1.138 40.149 39.000 0.019 0.000 1.246 80 F HN 0.607 nan 8.300 nan 0.000 0.484 81 E N 0.698 121.049 120.200 0.252 0.000 2.413 81 E HA 0.051 4.400 4.350 -0.001 0.000 0.263 81 E C -1.153 175.572 176.600 0.209 0.000 1.015 81 E CA -0.293 56.218 56.400 0.186 0.000 0.916 81 E CB 0.600 30.368 29.700 0.113 0.000 0.947 81 E HN 0.515 nan 8.360 nan 0.000 0.440 82 F N 3.138 123.130 119.950 0.070 0.000 2.427 82 F HA 0.313 4.839 4.527 -0.001 0.000 0.352 82 F C -1.062 174.756 175.800 0.030 0.000 1.100 82 F CA -0.658 57.370 58.000 0.047 0.000 1.191 82 F CB 0.474 39.502 39.000 0.047 0.000 1.128 82 F HN 0.366 nan 8.300 nan 0.000 0.533 83 L N 5.603 126.364 121.223 -0.770 0.000 2.341 83 L HA 0.289 4.628 4.340 -0.001 0.000 0.267 83 L C 0.762 177.025 176.870 -1.011 0.000 1.009 83 L CA -0.597 53.862 54.840 -0.635 0.000 0.819 83 L CB 1.543 43.402 42.059 -0.333 0.000 1.323 83 L HN 0.684 nan 8.230 nan 0.000 0.425 84 H N 0.757 119.489 119.070 -0.565 0.000 2.353 84 H HA -0.037 4.518 4.556 -0.001 0.000 0.300 84 H C 0.180 175.365 175.328 -0.237 0.000 1.090 84 H CA 1.996 57.861 56.048 -0.305 0.000 1.327 84 H CB 0.523 30.226 29.762 -0.098 0.000 1.383 84 H HN 0.652 nan 8.280 nan 0.000 0.508 85 Q N -0.313 119.413 119.800 -0.123 0.000 2.841 85 Q HA 0.181 4.521 4.340 -0.001 0.000 0.309 85 Q C -1.581 174.349 176.000 -0.117 0.000 0.868 85 Q CA -0.682 55.056 55.803 -0.107 0.000 0.760 85 Q CB 1.426 30.180 28.738 0.027 0.000 1.454 85 Q HN 0.300 nan 8.270 nan 0.000 0.449 86 D N -0.139 120.211 120.400 -0.084 0.000 2.432 86 D HA 0.212 4.852 4.640 -0.001 0.000 0.258 86 D C 0.675 176.961 176.300 -0.024 0.000 1.146 86 D CA -0.817 53.130 54.000 -0.088 0.000 1.015 86 D CB 0.923 41.671 40.800 -0.087 0.000 1.107 86 D HN 0.538 nan 8.370 nan 0.000 0.529 87 L N -0.277 120.922 121.223 -0.039 0.000 2.093 87 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 87 L C 2.237 179.176 176.870 0.115 0.000 1.085 87 L CA 1.107 55.979 54.840 0.053 0.000 0.755 87 L CB -0.286 41.767 42.059 -0.010 0.000 0.904 87 L HN 0.540 nan 8.230 nan 0.000 0.435 88 K N 0.372 120.801 120.400 0.047 0.000 2.059 88 K HA -0.288 4.031 4.320 -0.001 0.000 0.212 88 K C 2.077 178.723 176.600 0.076 0.000 1.050 88 K CA 1.790 58.109 56.287 0.054 0.000 0.927 88 K CB 0.010 32.521 32.500 0.017 0.000 0.714 88 K HN 0.151 nan 8.250 nan 0.000 0.447 89 K N -0.532 119.919 120.400 0.086 0.000 2.155 89 K HA -0.098 4.222 4.320 -0.001 0.000 0.203 89 K C 1.762 178.454 176.600 0.153 0.000 1.052 89 K CA 0.873 57.217 56.287 0.095 0.000 0.948 89 K CB -0.185 32.367 32.500 0.087 0.000 0.728 89 K HN 0.082 nan 8.250 nan 0.000 0.448 90 F N 0.269 120.240 119.950 0.035 0.000 2.416 90 F HA 0.063 4.590 4.527 -0.001 0.000 0.296 90 F C 1.620 177.460 175.800 0.066 0.000 1.099 90 F CA 0.933 58.968 58.000 0.058 0.000 1.427 90 F CB 0.049 39.096 39.000 0.078 0.000 1.079 90 F HN -0.071 nan 8.300 nan 0.000 0.536 91 M N 0.002 119.606 119.600 0.007 0.000 2.132 91 M HA -0.191 4.288 4.480 -0.001 0.000 0.263 91 M C 1.646 177.891 176.300 -0.093 0.000 1.065 91 M CA 1.779 57.031 55.300 -0.080 0.000 1.122 91 M CB -0.435 32.188 32.600 0.037 0.000 1.365 91 M HN -0.028 nan 8.290 nan 0.000 0.411 92 D N 0.302 120.685 120.400 -0.029 0.000 2.149 92 D HA -0.025 4.614 4.640 -0.001 0.000 0.201 92 D C 1.809 178.084 176.300 -0.041 0.000 0.972 92 D CA 1.359 55.350 54.000 -0.016 0.000 0.835 92 D CB -0.136 40.673 40.800 0.015 0.000 0.966 92 D HN 0.313 nan 8.370 nan 0.000 0.476 93 A N -0.129 122.661 122.820 -0.051 0.000 2.206 93 A HA 0.039 4.359 4.320 -0.001 0.000 0.211 93 A C 2.097 179.605 177.584 -0.128 0.000 1.158 93 A CA 0.773 52.779 52.037 -0.053 0.000 0.761 93 A CB 0.088 19.090 19.000 0.003 0.000 0.801 93 A HN 0.057 nan 8.150 nan 0.000 0.473 94 S N -0.838 114.725 115.700 -0.228 0.000 2.520 94 S HA 0.446 4.915 4.470 -0.001 0.000 0.219 94 S C 1.060 175.566 174.600 -0.157 0.000 1.028 94 S CA 0.167 58.201 58.200 -0.276 0.000 0.921 94 S CB 0.021 62.880 63.200 -0.569 0.000 0.844 94 S HN 0.749 nan 8.310 nan 0.000 0.495 95 A N 1.330 124.082 122.820 -0.114 0.000 2.609 95 A HA 0.308 4.627 4.320 -0.001 0.000 0.232 95 A C 1.129 178.680 177.584 -0.055 0.000 1.041 95 A CA 0.924 52.919 52.037 -0.069 0.000 0.753 95 A CB -0.536 18.438 19.000 -0.044 0.000 0.966 95 A HN 1.159 nan 8.150 nan 0.000 0.510 96 L N 0.530 121.725 121.223 -0.047 0.000 4.029 96 L HA -0.278 4.062 4.340 -0.001 0.000 0.394 96 L C 1.384 178.232 176.870 -0.037 0.000 0.733 96 L CA 3.224 58.042 54.840 -0.037 0.000 2.638 96 L CB -1.651 40.391 42.059 -0.028 0.000 1.037 96 L HN 1.323 nan 8.230 nan 0.000 0.655 97 T N -2.401 112.125 114.554 -0.047 0.000 2.999 97 T HA 0.566 4.916 4.350 -0.001 0.000 0.247 97 T C 1.270 175.941 174.700 -0.048 0.000 1.012 97 T CA 1.100 63.176 62.100 -0.041 0.000 1.048 97 T CB 0.463 69.309 68.868 -0.036 0.000 1.020 97 T HN 2.132 nan 8.240 nan 0.000 0.478 98 G N 1.418 110.178 108.800 -0.066 0.000 2.764 98 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.686 98 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.686 98 G C -0.578 174.281 174.900 -0.068 0.000 1.258 98 G CA -0.493 44.570 45.100 -0.062 0.000 0.846 98 G HN 0.698 nan 8.290 nan 0.000 0.596 99 I N 4.239 124.773 120.570 -0.061 0.000 2.471 99 I HA 0.192 4.362 4.170 -0.001 0.000 0.286 99 I C -1.188 174.944 176.117 0.024 0.000 1.079 99 I CA -1.555 59.733 61.300 -0.019 0.000 1.398 99 I CB 0.938 38.974 38.000 0.059 0.000 1.403 99 I HN 0.325 nan 8.210 nan 0.000 0.530 100 P HA -0.038 nan 4.420 nan 0.000 0.267 100 P C 0.719 178.034 177.300 0.024 0.000 1.200 100 P CA -0.219 62.891 63.100 0.017 0.000 0.772 100 P CB 0.652 32.358 31.700 0.010 0.000 0.855 101 L N 3.186 124.427 121.223 0.031 0.000 2.131 101 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 101 L C -0.577 176.318 176.870 0.040 0.000 1.092 101 L CA 2.162 57.041 54.840 0.064 0.000 0.759 101 L CB -2.857 39.250 42.059 0.080 0.000 0.903 101 L HN 0.354 nan 8.230 nan 0.000 0.435 102 P HA -0.138 nan 4.420 nan 0.000 0.218 102 P C 2.041 179.290 177.300 -0.085 0.000 1.149 102 P CA 0.790 63.858 63.100 -0.053 0.000 0.817 102 P CB 0.114 31.779 31.700 -0.058 0.000 0.785 103 L N -0.811 120.345 121.223 -0.111 0.000 2.093 103 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 103 L C 2.174 178.879 176.870 -0.274 0.000 1.085 103 L CA 1.503 56.174 54.840 -0.281 0.000 0.755 103 L CB -1.060 40.817 42.059 -0.304 0.000 0.904 103 L HN -0.138 nan 8.230 nan 0.000 0.435 104 I N -0.319 120.238 120.570 -0.021 0.000 2.118 104 I HA -0.393 3.777 4.170 -0.001 0.000 0.241 104 I C 2.561 178.795 176.117 0.195 0.000 1.070 104 I CA 1.970 63.369 61.300 0.164 0.000 1.327 104 I CB -0.499 37.667 38.000 0.276 0.000 1.034 104 I HN 0.320 nan 8.210 nan 0.000 0.405 105 K N 0.565 121.051 120.400 0.143 0.000 2.057 105 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 105 K C 2.336 179.030 176.600 0.157 0.000 1.050 105 K CA 1.779 58.133 56.287 0.112 0.000 0.935 105 K CB -0.116 32.267 32.500 -0.196 0.000 0.715 105 K HN 0.123 nan 8.250 nan 0.000 0.439 106 S N -0.288 115.440 115.700 0.047 0.000 2.353 106 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 106 S C 1.880 176.619 174.600 0.232 0.000 1.035 106 S CA 1.182 59.435 58.200 0.088 0.000 1.025 106 S CB -0.457 62.725 63.200 -0.030 0.000 0.902 106 S HN 0.416 nan 8.310 nan 0.000 0.440 107 Y N 1.143 121.491 120.300 0.080 0.000 2.114 107 Y HA -0.107 4.442 4.550 -0.001 0.000 0.282 107 Y C 2.366 178.282 175.900 0.028 0.000 1.165 107 Y CA 0.918 59.047 58.100 0.048 0.000 1.148 107 Y CB -1.355 37.144 38.460 0.065 0.000 0.972 107 Y HN 0.301 nan 8.280 nan 0.000 0.504 108 L N -0.938 120.420 121.223 0.225 0.000 2.056 108 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 108 L C 2.285 179.160 176.870 0.008 0.000 1.078 108 L CA 1.395 56.292 54.840 0.096 0.000 0.749 108 L CB -1.138 40.923 42.059 0.004 0.000 0.901 108 L HN 0.114 nan 8.230 nan 0.000 0.433 109 F N 0.326 120.162 119.950 -0.191 0.000 2.091 109 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 109 F C 2.477 178.096 175.800 -0.301 0.000 1.103 109 F CA 2.219 59.861 58.000 -0.597 0.000 1.228 109 F CB -0.432 38.264 39.000 -0.507 0.000 0.984 109 F HN 0.244 nan 8.300 nan 0.000 0.477 110 Q N 0.080 119.808 119.800 -0.121 0.000 2.020 110 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 110 Q C 2.361 178.266 176.000 -0.158 0.000 0.982 110 Q CA 2.051 57.776 55.803 -0.130 0.000 0.838 110 Q CB -0.498 28.253 28.738 0.022 0.000 0.899 110 Q HN 0.452 nan 8.270 nan 0.000 0.423 111 L N 0.439 121.594 121.223 -0.114 0.000 2.051 111 L HA -0.265 4.074 4.340 -0.001 0.000 0.214 111 L C 2.283 179.042 176.870 -0.184 0.000 1.076 111 L CA 1.165 55.923 54.840 -0.136 0.000 0.758 111 L CB -0.497 41.500 42.059 -0.102 0.000 0.890 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -1.314 119.769 121.223 -0.233 0.000 2.313 112 L HA -0.119 4.221 4.340 -0.001 0.000 0.214 112 L C 2.635 179.331 176.870 -0.289 0.000 1.119 112 L CA 0.646 55.344 54.840 -0.237 0.000 0.809 112 L CB -0.254 41.666 42.059 -0.233 0.000 0.933 112 L HN 0.325 nan 8.230 nan 0.000 0.449 113 Q N -0.469 119.113 119.800 -0.364 0.000 2.083 113 Q HA -0.095 4.245 4.340 -0.001 0.000 0.198 113 Q C 2.299 178.089 176.000 -0.351 0.000 0.969 113 Q CA 1.347 56.969 55.803 -0.301 0.000 0.838 113 Q CB -0.264 28.315 28.738 -0.266 0.000 0.900 113 Q HN 0.576 nan 8.270 nan 0.000 0.436 114 G N 1.201 109.801 108.800 -0.334 0.000 2.418 114 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 114 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 114 G C 1.437 176.179 174.900 -0.263 0.000 1.158 114 G CA 0.345 45.198 45.100 -0.412 0.000 0.771 114 G HN 0.161 nan 8.290 nan 0.000 0.545 115 L N 0.520 121.599 121.223 -0.241 0.000 1.989 115 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 115 L C 3.434 180.082 176.870 -0.370 0.000 1.071 115 L CA 1.451 56.091 54.840 -0.334 0.000 0.749 115 L CB -0.465 41.407 42.059 -0.313 0.000 0.890 115 L HN 0.348 nan 8.230 nan 0.000 0.431 116 A N -0.734 121.963 122.820 -0.207 0.000 1.940 116 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 116 A C 2.101 179.697 177.584 0.020 0.000 1.176 116 A CA 1.632 53.629 52.037 -0.066 0.000 0.631 116 A CB -0.882 18.102 19.000 -0.028 0.000 0.814 116 A HN 0.420 nan 8.150 nan 0.000 0.446 117 F N 0.223 120.058 119.950 -0.191 0.000 2.102 117 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 117 F C 2.621 178.417 175.800 -0.006 0.000 1.105 117 F CA 1.798 59.719 58.000 -0.132 0.000 1.239 117 F CB -0.507 38.241 39.000 -0.419 0.000 0.991 117 F HN 0.322 nan 8.300 nan 0.000 0.474 118 C N -0.533 118.827 119.300 0.101 0.000 2.413 118 C HA -0.242 4.217 4.460 -0.001 0.000 0.276 118 C C 2.668 177.842 174.990 0.307 0.000 1.236 118 C CA 1.663 60.795 59.018 0.190 0.000 1.735 118 C CB -1.738 26.140 27.740 0.230 0.000 2.031 118 C HN 0.527 nan 8.230 nan 0.000 0.474 119 H N 0.254 119.443 119.070 0.199 0.000 2.436 119 H HA -0.078 4.477 4.556 -0.001 0.000 0.294 119 H C 2.385 177.833 175.328 0.199 0.000 1.048 119 H CA 1.266 57.487 56.048 0.289 0.000 1.353 119 H CB -0.022 29.875 29.762 0.226 0.000 1.414 119 H HN 0.579 nan 8.280 nan 0.000 0.536 120 S N 0.139 115.967 115.700 0.213 0.000 2.555 120 S HA -0.102 4.367 4.470 -0.001 0.000 0.230 120 S C 0.726 175.227 174.600 -0.165 0.000 0.978 120 S CA 0.683 58.898 58.200 0.025 0.000 0.934 120 S CB -0.186 62.999 63.200 -0.025 0.000 0.766 120 S HN 0.455 nan 8.310 nan 0.000 0.533 121 H N 1.599 120.571 119.070 -0.165 0.000 2.469 121 H HA 0.375 4.931 4.556 -0.001 0.000 0.286 121 H C 0.373 175.575 175.328 -0.210 0.000 1.106 121 H CA -0.151 55.771 56.048 -0.209 0.000 1.055 121 H CB 0.148 29.761 29.762 -0.249 0.000 1.618 121 H HN 0.481 nan 8.280 nan 0.000 0.559 122 R N -1.608 118.731 120.500 -0.268 0.000 3.502 122 R HA -0.153 4.186 4.340 -0.001 0.000 0.266 122 R C -1.488 174.523 176.300 -0.483 0.000 1.077 122 R CA 0.599 56.173 56.100 -0.877 0.000 0.718 122 R CB -3.238 26.517 30.300 -0.909 0.000 1.120 122 R HN 0.103 nan 8.270 nan 0.000 0.457 123 V N 0.898 120.878 119.914 0.110 0.000 2.417 123 V HA 0.444 4.564 4.120 -0.001 0.000 0.291 123 V C 0.093 176.545 176.094 0.596 0.000 1.024 123 V CA -0.995 61.507 62.300 0.337 0.000 0.861 123 V CB 1.801 33.811 31.823 0.312 0.000 0.985 123 V HN 0.297 nan 8.190 nan 0.000 0.436 124 L N 4.954 126.482 121.223 0.508 0.000 2.262 124 L HA 0.393 4.732 4.340 -0.001 0.000 0.288 124 L C 1.330 178.312 176.870 0.187 0.000 1.035 124 L CA 0.022 55.065 54.840 0.338 0.000 0.820 124 L CB 0.923 43.096 42.059 0.191 0.000 1.204 124 L HN 0.798 nan 8.230 nan 0.000 0.424 125 H N 6.035 125.146 119.070 0.068 0.000 2.321 125 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 125 H C 0.714 175.927 175.328 -0.191 0.000 1.087 125 H CA 2.026 57.961 56.048 -0.189 0.000 1.319 125 H CB 0.627 30.196 29.762 -0.321 0.000 1.379 125 H HN 0.675 nan 8.280 nan 0.000 0.501 126 R N -1.002 119.541 120.500 0.071 0.000 3.961 126 R HA -0.207 4.132 4.340 -0.001 0.000 0.457 126 R C -0.226 176.113 176.300 0.066 0.000 0.854 126 R CA 1.524 57.606 56.100 -0.030 0.000 1.601 126 R CB -1.541 28.557 30.300 -0.336 0.000 2.259 126 R HN 0.320 nan 8.270 nan 0.000 0.486 127 D N 0.532 121.090 120.400 0.263 0.000 2.957 127 D HA 0.292 4.932 4.640 -0.001 0.000 0.352 127 D C -0.648 175.715 176.300 0.106 0.000 1.352 127 D CA -0.143 53.957 54.000 0.168 0.000 0.831 127 D CB 0.358 41.186 40.800 0.047 0.000 1.147 127 D HN 0.087 nan 8.370 nan 0.000 0.467 128 L N 2.004 123.197 121.223 -0.049 0.000 2.361 128 L HA 0.349 4.688 4.340 -0.001 0.000 0.278 128 L C 0.442 177.122 176.870 -0.316 0.000 1.113 128 L CA 0.181 54.844 54.840 -0.295 0.000 0.849 128 L CB 0.345 42.226 42.059 -0.297 0.000 1.155 128 L HN 0.088 nan 8.230 nan 0.000 0.452 129 K N 2.520 122.684 120.400 -0.393 0.000 2.597 129 K HA 0.387 4.707 4.320 -0.001 0.000 0.282 129 K C -2.889 173.487 176.600 -0.374 0.000 0.975 129 K CA -1.509 54.401 56.287 -0.628 0.000 0.867 129 K CB 1.600 33.789 32.500 -0.518 0.000 1.465 129 K HN -0.093 nan 8.250 nan 0.000 0.417 130 P HA -0.207 nan 4.420 nan 0.000 0.216 130 P C 0.771 177.996 177.300 -0.124 0.000 1.150 130 P CA 1.546 64.554 63.100 -0.154 0.000 0.843 130 P CB 0.142 31.813 31.700 -0.049 0.000 0.787 131 Q N -0.873 118.855 119.800 -0.120 0.000 2.181 131 Q HA -0.136 4.204 4.340 -0.001 0.000 0.205 131 Q C 1.342 177.268 176.000 -0.124 0.000 0.980 131 Q CA 1.268 57.008 55.803 -0.106 0.000 0.862 131 Q CB -0.889 27.789 28.738 -0.099 0.000 0.905 131 Q HN 0.301 nan 8.270 nan 0.000 0.429 132 N N -0.428 118.185 118.700 -0.144 0.000 2.270 132 N HA 0.134 4.873 4.740 -0.001 0.000 0.198 132 N C -0.757 174.658 175.510 -0.159 0.000 1.117 132 N CA 0.238 53.206 53.050 -0.136 0.000 0.845 132 N CB 0.549 38.972 38.487 -0.107 0.000 0.980 132 N HN 0.216 nan 8.380 nan 0.000 0.486 133 L N 1.300 122.420 121.223 -0.173 0.000 2.298 133 L HA 0.484 4.823 4.340 -0.001 0.000 0.284 133 L C -0.442 176.311 176.870 -0.195 0.000 1.013 133 L CA -0.535 54.191 54.840 -0.189 0.000 0.824 133 L CB 1.550 43.487 42.059 -0.203 0.000 1.221 133 L HN -0.250 nan 8.230 nan 0.000 0.418 134 L N 5.163 126.263 121.223 -0.205 0.000 2.325 134 L HA 0.648 4.987 4.340 -0.001 0.000 0.278 134 L C -0.170 176.545 176.870 -0.257 0.000 1.023 134 L CA -0.701 54.009 54.840 -0.217 0.000 0.811 134 L CB 1.923 43.855 42.059 -0.213 0.000 1.249 134 L HN 0.546 nan 8.230 nan 0.000 0.431 135 I N -0.266 120.150 120.570 -0.257 0.000 2.646 135 I HA 0.626 4.795 4.170 -0.001 0.000 0.299 135 I C -0.838 175.166 176.117 -0.188 0.000 1.036 135 I CA -0.704 60.428 61.300 -0.281 0.000 1.074 135 I CB 1.985 39.756 38.000 -0.383 0.000 1.258 135 I HN 0.608 nan 8.210 nan 0.000 0.430 136 N N 1.641 120.252 118.700 -0.149 0.000 2.592 136 N HA 0.344 5.084 4.740 -0.001 0.000 0.292 136 N C 0.595 176.036 175.510 -0.116 0.000 1.260 136 N CA -0.198 52.792 53.050 -0.100 0.000 0.910 136 N CB 0.707 39.153 38.487 -0.069 0.000 1.257 136 N HN 0.738 nan 8.380 nan 0.000 0.569 137 T N -3.781 110.707 114.554 -0.110 0.000 3.085 137 T HA 0.075 4.424 4.350 -0.001 0.000 0.263 137 T C 0.441 175.098 174.700 -0.072 0.000 1.127 137 T CA 0.771 62.786 62.100 -0.142 0.000 1.103 137 T CB -0.265 68.507 68.868 -0.160 0.000 0.921 137 T HN 0.475 nan 8.240 nan 0.000 0.510 138 E N 1.155 121.329 120.200 -0.044 0.000 2.481 138 E HA 0.370 4.719 4.350 -0.001 0.000 0.195 138 E C 1.636 178.230 176.600 -0.010 0.000 1.047 138 E CA 0.617 57.004 56.400 -0.022 0.000 0.867 138 E CB -0.328 29.364 29.700 -0.014 0.000 0.858 138 E HN 0.644 nan 8.360 nan 0.000 0.513 139 G N -0.386 108.414 108.800 0.001 0.000 2.179 139 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.220 139 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.220 139 G C 0.410 175.387 174.900 0.130 0.000 0.990 139 G CA -0.128 45.010 45.100 0.063 0.000 0.646 139 G HN 0.514 nan 8.290 nan 0.000 0.517 140 A N -0.158 122.689 122.820 0.044 0.000 2.371 140 A HA 0.807 5.127 4.320 -0.001 0.000 0.257 140 A C 0.100 177.640 177.584 -0.073 0.000 1.089 140 A CA 0.313 52.356 52.037 0.011 0.000 0.794 140 A CB 0.810 19.792 19.000 -0.030 0.000 1.029 140 A HN 1.426 nan 8.150 nan 0.000 0.488 141 I N 0.498 121.000 120.570 -0.115 0.000 2.647 141 I HA 0.572 4.741 4.170 -0.001 0.000 0.295 141 I C -1.052 174.968 176.117 -0.161 0.000 1.078 141 I CA -0.681 60.458 61.300 -0.267 0.000 1.048 141 I CB 1.870 39.533 38.000 -0.561 0.000 1.239 141 I HN 0.688 nan 8.210 nan 0.000 0.421 142 K N 7.567 127.869 120.400 -0.164 0.000 2.501 142 K HA 0.488 4.808 4.320 -0.001 0.000 0.252 142 K C -1.347 175.198 176.600 -0.091 0.000 0.934 142 K CA -0.798 55.431 56.287 -0.096 0.000 0.797 142 K CB 2.456 34.911 32.500 -0.076 0.000 1.270 142 K HN 0.520 nan 8.250 nan 0.000 0.431 143 L N 2.134 123.336 121.223 -0.035 0.000 2.514 143 L HA 0.301 4.641 4.340 -0.001 0.000 0.280 143 L C 0.372 177.330 176.870 0.147 0.000 1.223 143 L CA 0.212 55.059 54.840 0.012 0.000 0.864 143 L CB 0.193 42.302 42.059 0.083 0.000 1.118 143 L HN 0.800 nan 8.230 nan 0.000 0.494 144 A N 1.666 124.546 122.820 0.101 0.000 2.567 144 A HA 0.521 4.840 4.320 -0.001 0.000 0.289 144 A C -0.636 177.037 177.584 0.148 0.000 1.177 144 A CA -0.441 51.677 52.037 0.135 0.000 0.694 144 A CB 1.230 20.179 19.000 -0.085 0.000 1.292 144 A HN 0.719 nan 8.150 nan 0.000 0.425 145 D N -1.325 119.112 120.400 0.062 0.000 3.278 145 D HA -0.145 4.494 4.640 -0.001 0.000 0.233 145 D C -0.639 175.641 176.300 -0.034 0.000 1.149 145 D CA 0.628 54.637 54.000 0.015 0.000 0.957 145 D CB -0.978 39.786 40.800 -0.060 0.000 0.913 145 D HN 0.441 nan 8.370 nan 0.000 0.409 146 F N 0.272 120.168 119.950 -0.090 0.000 2.676 146 F HA 0.282 4.809 4.527 -0.001 0.000 0.300 146 F C 2.280 178.004 175.800 -0.126 0.000 1.160 146 F CA 0.378 58.279 58.000 -0.164 0.000 1.401 146 F CB 0.157 39.131 39.000 -0.044 0.000 1.037 146 F HN 0.351 nan 8.300 nan 0.000 0.522 147 G N 0.179 108.981 108.800 0.003 0.000 2.469 147 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 147 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 147 G C 1.485 176.366 174.900 -0.032 0.000 1.136 147 G CA 0.814 45.917 45.100 0.005 0.000 0.759 147 G HN 0.431 nan 8.290 nan 0.000 0.562 148 L N 0.538 121.672 121.223 -0.148 0.000 2.693 148 L HA 0.434 4.773 4.340 -0.001 0.000 0.235 148 L C 1.543 178.292 176.870 -0.202 0.000 1.127 148 L CA -0.467 54.285 54.840 -0.147 0.000 0.914 148 L CB 0.216 42.162 42.059 -0.188 0.000 1.193 148 L HN 0.208 nan 8.230 nan 0.000 0.502 149 A N 1.109 123.798 122.820 -0.217 0.000 2.520 149 A HA 0.387 4.706 4.320 -0.001 0.000 0.235 149 A C 0.095 177.691 177.584 0.020 0.000 1.065 149 A CA 0.357 52.322 52.037 -0.120 0.000 0.764 149 A CB 0.183 19.200 19.000 0.028 0.000 1.002 149 A HN 0.219 nan 8.150 nan 0.000 0.502 150 R N 0.298 120.839 120.500 0.067 0.000 2.673 150 R HA 0.579 4.918 4.340 -0.001 0.000 0.281 150 R C -0.558 175.854 176.300 0.187 0.000 0.991 150 R CA -0.349 55.821 56.100 0.116 0.000 0.896 150 R CB 1.883 32.239 30.300 0.093 0.000 1.201 150 R HN 0.886 nan 8.270 nan 0.000 0.457 151 A N 2.879 125.784 122.820 0.141 0.000 2.366 151 A HA 0.403 4.722 4.320 -0.001 0.000 0.272 151 A C 0.134 177.796 177.584 0.131 0.000 1.135 151 A CA -0.327 51.759 52.037 0.082 0.000 0.804 151 A CB -0.385 18.633 19.000 0.030 0.000 1.064 151 A HN 0.679 nan 8.150 nan 0.000 0.499 152 F N 1.592 121.579 119.950 0.062 0.000 2.908 152 F HA 0.484 5.011 4.527 -0.001 0.000 0.328 152 F C 1.111 176.929 175.800 0.031 0.000 1.211 152 F CA -0.462 57.570 58.000 0.052 0.000 1.291 152 F CB -0.194 38.836 39.000 0.050 0.000 0.962 152 F HN 0.479 nan 8.300 nan 0.000 0.505 153 G N 0.591 109.326 108.800 -0.108 0.000 2.462 153 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.220 153 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.220 153 G C 0.345 175.267 174.900 0.037 0.000 1.121 153 G CA 0.939 45.999 45.100 -0.066 0.000 0.758 153 G HN 0.324 nan 8.290 nan 0.000 0.559 154 V N 0.991 120.957 119.914 0.087 0.000 2.604 154 V HA 0.383 4.502 4.120 -0.001 0.000 0.305 154 V C -2.163 174.021 176.094 0.150 0.000 1.043 154 V CA -1.792 60.565 62.300 0.096 0.000 0.888 154 V CB 2.483 34.357 31.823 0.085 0.000 0.995 154 V HN -0.050 nan 8.190 nan 0.000 0.429 155 P HA 0.017 nan 4.420 nan 0.000 0.263 155 P C -0.677 176.786 177.300 0.272 0.000 1.175 155 P CA 0.235 63.377 63.100 0.070 0.000 0.761 155 P CB 0.276 31.774 31.700 -0.336 0.000 0.794 156 V N 5.664 125.787 119.914 0.347 0.000 2.432 156 V HA 0.170 4.290 4.120 -0.001 0.000 0.271 156 V C 0.949 177.379 176.094 0.560 0.000 1.046 156 V CA -0.260 62.280 62.300 0.400 0.000 0.945 156 V CB 0.373 32.383 31.823 0.311 0.000 0.992 156 V HN 0.469 nan 8.190 nan 0.000 0.471 157 R N 2.755 123.523 120.500 0.446 0.000 2.390 157 R HA 0.367 4.706 4.340 -0.001 0.000 0.291 157 R C 0.362 176.891 176.300 0.382 0.000 1.070 157 R CA -0.444 55.806 56.100 0.249 0.000 1.014 157 R CB 0.255 30.601 30.300 0.077 0.000 1.007 157 R HN 0.785 nan 8.270 nan 0.000 0.466 158 T N 0.279 114.944 114.554 0.185 0.000 2.871 158 T HA -0.029 4.321 4.350 -0.001 0.000 0.296 158 T C 0.175 175.126 174.700 0.417 0.000 0.998 158 T CA -0.283 61.979 62.100 0.271 0.000 1.162 158 T CB -0.043 68.791 68.868 -0.056 0.000 0.947 158 T HN 0.389 nan 8.240 nan 0.000 0.536 159 Y N 2.710 123.206 120.300 0.327 0.000 2.854 159 Y HA -0.000 4.549 4.550 -0.001 0.000 0.372 159 Y C 1.944 177.989 175.900 0.243 0.000 1.330 159 Y CA -0.546 57.694 58.100 0.234 0.000 1.765 159 Y CB -0.528 38.077 38.460 0.242 0.000 1.277 159 Y HN 0.878 nan 8.280 nan 0.000 0.498 160 T N 2.562 117.240 114.554 0.207 0.000 2.914 160 T HA -0.160 4.190 4.350 -0.001 0.000 0.215 160 T C -0.339 174.450 174.700 0.149 0.000 0.794 160 T CA 0.387 62.529 62.100 0.071 0.000 3.635 160 T CB -1.685 67.071 68.868 -0.186 0.000 0.763 160 T HN 0.827 nan 8.240 nan 0.000 0.273 161 H N -0.733 118.409 119.070 0.120 0.000 3.905 161 H HA -0.085 4.470 4.556 -0.001 0.000 0.316 161 H C -0.066 175.332 175.328 0.116 0.000 0.831 161 H CA 0.180 56.291 56.048 0.104 0.000 0.929 161 H CB -1.200 28.598 29.762 0.060 0.000 1.374 161 H HN 0.932 nan 8.280 nan 0.000 0.337 162 E N 0.377 120.733 120.200 0.261 0.000 2.425 162 E HA 0.617 4.966 4.350 -0.001 0.000 0.272 162 E C -1.570 175.147 176.600 0.195 0.000 1.061 162 E CA -1.029 55.525 56.400 0.257 0.000 0.877 162 E CB 1.219 31.184 29.700 0.442 0.000 1.590 162 E HN 0.141 nan 8.360 nan 0.000 0.462 163 V N 1.474 121.503 119.914 0.192 0.000 2.217 163 V HA 0.496 4.615 4.120 -0.001 0.000 0.264 163 V C -0.798 175.352 176.094 0.093 0.000 1.107 163 V CA -0.425 61.950 62.300 0.126 0.000 0.913 163 V CB 0.434 32.330 31.823 0.122 0.000 1.153 163 V HN 0.489 nan 8.190 nan 0.000 0.469 164 V N 2.390 122.354 119.914 0.082 0.000 3.040 164 V HA 0.498 4.617 4.120 -0.001 0.000 0.312 164 V C 0.444 176.584 176.094 0.077 0.000 1.115 164 V CA -0.478 61.855 62.300 0.054 0.000 0.998 164 V CB 2.787 34.644 31.823 0.056 0.000 1.042 164 V HN 0.703 nan 8.190 nan 0.000 0.433 165 T N 2.705 117.316 114.554 0.095 0.000 2.932 165 T HA 0.109 4.458 4.350 -0.001 0.000 0.312 165 T C 0.637 175.438 174.700 0.169 0.000 1.071 165 T CA 0.296 62.476 62.100 0.133 0.000 1.128 165 T CB 0.470 69.482 68.868 0.241 0.000 0.984 165 T HN 0.497 nan 8.240 nan 0.000 0.549 166 L N 4.372 125.689 121.223 0.155 0.000 2.145 166 L HA 0.333 4.672 4.340 -0.001 0.000 0.201 166 L C 1.765 178.815 176.870 0.301 0.000 1.075 166 L CA 1.256 56.222 54.840 0.209 0.000 0.773 166 L CB -0.921 41.267 42.059 0.214 0.000 0.936 166 L HN 0.788 nan 8.230 nan 0.000 0.451 167 W N -0.660 120.584 121.300 -0.094 0.000 2.392 167 W HA -0.161 4.498 4.660 -0.001 0.000 0.279 167 W C 1.616 177.871 176.519 -0.441 0.000 1.225 167 W CA 0.811 57.946 57.345 -0.350 0.000 1.233 167 W CB -0.945 28.077 29.460 -0.729 0.000 1.122 167 W HN 0.234 nan 8.180 nan 0.000 0.561 168 Y N -1.063 119.507 120.300 0.450 0.000 2.636 168 Y HA 0.284 4.833 4.550 -0.001 0.000 0.260 168 Y C 1.147 177.297 175.900 0.417 0.000 1.177 168 Y CA -0.665 57.685 58.100 0.416 0.000 1.209 168 Y CB -0.319 38.314 38.460 0.289 0.000 1.166 168 Y HN -0.350 nan 8.280 nan 0.000 0.531 169 R N 1.696 122.415 120.500 0.365 0.000 2.441 169 R HA 0.634 4.973 4.340 -0.001 0.000 0.284 169 R C -0.015 176.226 176.300 -0.098 0.000 1.070 169 R CA -0.249 55.954 56.100 0.172 0.000 1.047 169 R CB 0.578 30.932 30.300 0.090 0.000 1.016 169 R HN 0.214 nan 8.270 nan 0.000 0.477 170 A N 5.393 128.047 122.820 -0.277 0.000 2.322 170 A HA 0.338 4.657 4.320 -0.001 0.000 0.269 170 A C -1.761 175.417 177.584 -0.677 0.000 1.094 170 A CA -1.550 49.970 52.037 -0.861 0.000 0.807 170 A CB 0.405 19.158 19.000 -0.412 0.000 1.047 170 A HN 0.752 nan 8.150 nan 0.000 0.487 171 P HA -0.159 nan 4.420 nan 0.000 0.221 171 P C 0.960 178.275 177.300 0.025 0.000 1.150 171 P CA 1.402 64.297 63.100 -0.342 0.000 0.800 171 P CB 0.129 31.704 31.700 -0.209 0.000 0.787 172 E N 0.588 120.817 120.200 0.047 0.000 2.152 172 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 172 E C 2.072 178.702 176.600 0.050 0.000 0.983 172 E CA 0.766 57.333 56.400 0.279 0.000 0.818 172 E CB -1.183 28.675 29.700 0.263 0.000 0.758 172 E HN 0.265 nan 8.360 nan 0.000 0.467 173 I N 1.395 121.911 120.570 -0.091 0.000 2.179 173 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 173 I C 2.662 178.715 176.117 -0.106 0.000 1.088 173 I CA 1.025 62.232 61.300 -0.155 0.000 1.357 173 I CB -0.327 37.535 38.000 -0.230 0.000 1.051 173 I HN -0.009 nan 8.210 nan 0.000 0.409 174 L N 0.014 121.185 121.223 -0.087 0.000 2.191 174 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 174 L C 2.087 178.951 176.870 -0.009 0.000 1.103 174 L CA 1.110 55.910 54.840 -0.065 0.000 0.769 174 L CB -0.414 41.596 42.059 -0.083 0.000 0.908 174 L HN 0.287 nan 8.230 nan 0.000 0.438 175 L N -0.324 120.927 121.223 0.047 0.000 2.612 175 L HA 0.141 4.480 4.340 -0.001 0.000 0.230 175 L C 1.307 178.200 176.870 0.038 0.000 1.140 175 L CA 0.498 55.397 54.840 0.099 0.000 0.896 175 L CB -0.335 41.805 42.059 0.135 0.000 1.065 175 L HN 0.507 nan 8.230 nan 0.000 0.447 176 G N -0.813 107.979 108.800 -0.013 0.000 2.141 176 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.231 176 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.231 176 G C 0.432 175.315 174.900 -0.027 0.000 0.984 176 G CA -0.046 45.037 45.100 -0.029 0.000 0.660 176 G HN 0.319 nan 8.290 nan 0.000 0.525 177 C N 0.507 119.791 119.300 -0.026 0.000 2.431 177 C HA 0.271 4.730 4.460 -0.001 0.000 0.397 177 C C 2.304 177.244 174.990 -0.084 0.000 1.436 177 C CA 1.496 60.497 59.018 -0.028 0.000 1.596 177 C CB 0.400 28.140 27.740 -0.001 0.000 2.550 177 C HN 0.664 nan 8.230 nan 0.000 0.596 178 K N 2.332 122.676 120.400 -0.093 0.000 2.243 178 K HA 0.059 4.378 4.320 -0.001 0.000 0.201 178 K C -0.462 175.816 176.600 -0.536 0.000 1.051 178 K CA 1.066 57.178 56.287 -0.292 0.000 0.970 178 K CB 0.099 32.412 32.500 -0.312 0.000 0.755 178 K HN 0.784 nan 8.250 nan 0.000 0.465 179 Y N -0.837 119.463 120.300 -0.000 0.000 2.499 179 Y HA 0.289 4.838 4.550 -0.001 0.000 0.347 179 Y C -0.584 175.276 175.900 -0.067 0.000 0.987 179 Y CA -1.392 56.721 58.100 0.021 0.000 1.044 179 Y CB 0.889 39.383 38.460 0.058 0.000 1.245 179 Y HN -0.170 nan 8.280 nan 0.000 0.461 180 Y N 1.174 121.590 120.300 0.193 0.000 2.379 180 Y HA 0.373 4.922 4.550 -0.001 0.000 0.337 180 Y C 0.835 176.725 175.900 -0.015 0.000 1.238 180 Y CA 0.350 58.487 58.100 0.063 0.000 1.405 180 Y CB 0.951 39.426 38.460 0.025 0.000 1.310 180 Y HN 0.652 nan 8.280 nan 0.000 0.569 181 S N -1.751 113.973 115.700 0.039 0.000 2.732 181 S HA 0.273 4.742 4.470 -0.001 0.000 0.293 181 S C 0.688 175.150 174.600 -0.230 0.000 1.159 181 S CA -0.217 57.884 58.200 -0.166 0.000 0.847 181 S CB 0.992 64.113 63.200 -0.131 0.000 1.169 181 S HN 0.678 nan 8.310 nan 0.000 0.501 182 T N -1.729 112.564 114.554 -0.434 0.000 2.962 182 T HA 0.033 4.382 4.350 -0.001 0.000 0.270 182 T C 1.992 176.595 174.700 -0.162 0.000 1.088 182 T CA 1.138 62.911 62.100 -0.546 0.000 1.127 182 T CB -1.024 67.322 68.868 -0.869 0.000 0.883 182 T HN 1.043 nan 8.240 nan 0.000 0.493 183 A N 1.962 124.736 122.820 -0.076 0.000 1.986 183 A HA -0.026 4.294 4.320 -0.001 0.000 0.220 183 A C 2.692 180.352 177.584 0.126 0.000 1.171 183 A CA 1.992 54.052 52.037 0.038 0.000 0.640 183 A CB -1.219 17.786 19.000 0.008 0.000 0.811 183 A HN 0.896 nan 8.150 nan 0.000 0.451 184 V N -2.301 117.680 119.914 0.112 0.000 2.515 184 V HA -0.169 3.950 4.120 -0.001 0.000 0.250 184 V C 1.710 177.958 176.094 0.258 0.000 1.058 184 V CA 2.414 64.825 62.300 0.186 0.000 1.064 184 V CB -0.740 31.200 31.823 0.195 0.000 0.675 184 V HN 0.376 nan 8.190 nan 0.000 0.461 185 D N 0.496 121.030 120.400 0.222 0.000 2.178 185 D HA -0.012 4.627 4.640 -0.001 0.000 0.202 185 D C 2.109 178.536 176.300 0.212 0.000 0.974 185 D CA 1.364 55.502 54.000 0.230 0.000 0.841 185 D CB -0.002 41.002 40.800 0.340 0.000 0.953 185 D HN 0.440 nan 8.370 nan 0.000 0.478 186 I N -0.111 120.600 120.570 0.235 0.000 2.584 186 I HA -0.141 4.028 4.170 -0.001 0.000 0.255 186 I C 2.283 178.529 176.117 0.215 0.000 1.145 186 I CA 0.316 61.732 61.300 0.193 0.000 1.462 186 I CB -0.635 37.474 38.000 0.182 0.000 1.102 186 I HN 0.243 nan 8.210 nan 0.000 0.433 187 W N 2.441 123.807 121.300 0.110 0.000 2.335 187 W HA -0.242 4.417 4.660 -0.001 0.000 0.311 187 W C 2.480 179.108 176.519 0.183 0.000 1.213 187 W CA 1.936 59.359 57.345 0.130 0.000 1.274 187 W CB -0.227 29.297 29.460 0.106 0.000 1.148 187 W HN 0.099 nan 8.180 nan 0.000 0.498 188 S N 1.197 117.141 115.700 0.405 0.000 2.370 188 S HA -0.226 4.243 4.470 -0.001 0.000 0.226 188 S C 1.719 176.415 174.600 0.160 0.000 1.033 188 S CA 1.517 59.915 58.200 0.331 0.000 1.011 188 S CB -0.853 62.497 63.200 0.249 0.000 0.852 188 S HN 0.112 nan 8.310 nan 0.000 0.457 189 L N 1.871 123.152 121.223 0.097 0.000 2.093 189 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 189 L C 2.543 179.475 176.870 0.104 0.000 1.085 189 L CA 1.577 56.453 54.840 0.060 0.000 0.755 189 L CB -1.598 40.482 42.059 0.034 0.000 0.904 189 L HN 0.384 nan 8.230 nan 0.000 0.435 190 G N -1.468 107.369 108.800 0.061 0.000 2.469 190 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 190 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 190 G C 1.675 176.565 174.900 -0.017 0.000 1.150 190 G CA 1.186 46.307 45.100 0.036 0.000 0.763 190 G HN 0.488 nan 8.290 nan 0.000 0.561 191 C N 0.135 119.401 119.300 -0.056 0.000 2.440 191 C HA 0.136 4.596 4.460 -0.001 0.000 0.278 191 C C 2.799 177.866 174.990 0.127 0.000 1.295 191 C CA 0.279 59.297 59.018 0.001 0.000 1.738 191 C CB -0.904 26.977 27.740 0.235 0.000 1.987 191 C HN 0.465 nan 8.230 nan 0.000 0.492 192 I N 0.081 120.767 120.570 0.193 0.000 2.439 192 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 192 I C 2.376 178.618 176.117 0.209 0.000 1.139 192 I CA 1.267 62.669 61.300 0.169 0.000 1.438 192 I CB -0.419 37.608 38.000 0.045 0.000 1.085 192 I HN 0.276 nan 8.210 nan 0.000 0.427 193 F N 2.151 122.110 119.950 0.015 0.000 2.128 193 F HA -0.084 4.442 4.527 -0.001 0.000 0.295 193 F C 2.460 178.243 175.800 -0.028 0.000 1.100 193 F CA 1.215 59.227 58.000 0.021 0.000 1.260 193 F CB -0.833 38.173 39.000 0.010 0.000 1.009 193 F HN -0.007 nan 8.300 nan 0.000 0.476 194 A N -0.014 122.688 122.820 -0.195 0.000 1.978 194 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 194 A C 2.260 179.710 177.584 -0.224 0.000 1.170 194 A CA 1.889 53.698 52.037 -0.380 0.000 0.636 194 A CB -1.032 17.716 19.000 -0.420 0.000 0.810 194 A HN 0.594 nan 8.150 nan 0.000 0.448 195 E N -0.779 119.373 120.200 -0.079 0.000 2.072 195 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 195 E C 2.026 178.632 176.600 0.011 0.000 0.982 195 E CA 1.070 57.457 56.400 -0.021 0.000 0.803 195 E CB -0.193 29.564 29.700 0.096 0.000 0.755 195 E HN 0.636 nan 8.360 nan 0.000 0.453 196 M N -0.128 119.519 119.600 0.077 0.000 2.213 196 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 196 M C 2.085 178.411 176.300 0.043 0.000 1.062 196 M CA 0.956 56.322 55.300 0.111 0.000 1.105 196 M CB 0.162 32.902 32.600 0.233 0.000 1.385 196 M HN 0.111 nan 8.290 nan 0.000 0.417 197 V N -0.371 119.528 119.914 -0.026 0.000 2.300 197 V HA -0.175 3.944 4.120 -0.001 0.000 0.241 197 V C 2.547 178.573 176.094 -0.113 0.000 1.034 197 V CA 2.205 64.454 62.300 -0.085 0.000 1.021 197 V CB -0.718 30.976 31.823 -0.215 0.000 0.662 197 V HN 0.585 nan 8.190 nan 0.000 0.458 198 T N -2.819 111.641 114.554 -0.157 0.000 3.023 198 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 198 T C 1.248 175.883 174.700 -0.109 0.000 1.093 198 T CA 0.827 62.836 62.100 -0.153 0.000 1.129 198 T CB -0.101 68.647 68.868 -0.200 0.000 0.899 198 T HN 0.469 nan 8.240 nan 0.000 0.491 199 R N 0.402 120.852 120.500 -0.084 0.000 3.763 199 R HA -0.108 4.231 4.340 -0.001 0.000 0.449 199 R C -0.214 176.057 176.300 -0.049 0.000 1.030 199 R CA 1.040 57.107 56.100 -0.055 0.000 1.126 199 R CB -1.532 28.733 30.300 -0.059 0.000 1.786 199 R HN 0.783 nan 8.270 nan 0.000 0.522 200 R N -0.955 119.501 120.500 -0.073 0.000 2.764 200 R HA 0.721 5.060 4.340 -0.001 0.000 0.270 200 R C -0.757 175.483 176.300 -0.100 0.000 1.014 200 R CA -0.353 55.710 56.100 -0.062 0.000 0.904 200 R CB 1.200 31.449 30.300 -0.086 0.000 1.236 200 R HN 0.033 nan 8.270 nan 0.000 0.466 201 A N 1.776 124.547 122.820 -0.081 0.000 2.580 201 A HA 0.007 4.326 4.320 -0.001 0.000 0.244 201 A C 1.011 178.384 177.584 -0.352 0.000 1.045 201 A CA -0.286 51.648 52.037 -0.171 0.000 0.761 201 A CB 0.021 18.808 19.000 -0.355 0.000 0.962 201 A HN 0.719 nan 8.150 nan 0.000 0.512 202 L N 2.713 123.684 121.223 -0.419 0.000 2.056 202 L HA 0.084 4.423 4.340 -0.001 0.000 0.207 202 L C 0.236 176.617 176.870 -0.815 0.000 1.078 202 L CA 1.921 56.328 54.840 -0.722 0.000 0.749 202 L CB -0.194 41.282 42.059 -0.972 0.000 0.901 202 L HN 0.630 nan 8.230 nan 0.000 0.433 203 F N 0.660 120.418 119.950 -0.320 0.000 2.622 203 F HA 0.403 4.929 4.527 -0.001 0.000 0.338 203 F C -2.281 173.153 175.800 -0.609 0.000 1.334 203 F CA -2.803 55.007 58.000 -0.317 0.000 1.179 203 F CB 0.309 39.236 39.000 -0.121 0.000 1.471 203 F HN 0.002 nan 8.300 nan 0.000 0.576 204 P HA 0.270 nan 4.420 nan 0.000 0.227 204 P C 0.397 177.313 177.300 -0.641 0.000 1.815 204 P CA 0.180 62.332 63.100 -1.581 0.000 1.134 204 P CB 1.009 31.635 31.700 -1.790 0.000 1.795 205 G N 2.036 110.663 108.800 -0.287 0.000 2.477 205 G HA2 0.407 4.367 3.960 -0.001 0.000 0.304 205 G HA3 0.407 4.367 3.960 -0.001 0.000 0.304 205 G C -0.128 174.860 174.900 0.146 0.000 1.175 205 G CA -0.641 44.441 45.100 -0.029 0.000 0.907 205 G HN 0.329 nan 8.290 nan 0.000 0.509 206 D N -2.248 118.215 120.400 0.104 0.000 2.571 206 D HA 0.281 4.920 4.640 -0.001 0.000 0.239 206 D C 0.542 176.882 176.300 0.067 0.000 1.267 206 D CA 0.058 54.135 54.000 0.129 0.000 0.823 206 D CB 0.516 41.383 40.800 0.111 0.000 1.056 206 D HN 0.491 nan 8.370 nan 0.000 0.494 207 S N -1.637 114.084 115.700 0.036 0.000 2.661 207 S HA 0.300 4.769 4.470 -0.001 0.000 0.268 207 S C 0.366 174.955 174.600 -0.018 0.000 1.162 207 S CA -0.891 57.312 58.200 0.006 0.000 0.817 207 S CB 1.322 64.507 63.200 -0.025 0.000 1.141 207 S HN -0.127 nan 8.310 nan 0.000 0.477 208 E N -0.387 119.792 120.200 -0.034 0.000 2.150 208 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 208 E C 1.445 177.983 176.600 -0.103 0.000 0.985 208 E CA 1.154 57.520 56.400 -0.056 0.000 0.814 208 E CB -0.186 29.481 29.700 -0.056 0.000 0.752 208 E HN 0.533 nan 8.360 nan 0.000 0.466 209 I N 0.903 121.391 120.570 -0.137 0.000 2.716 209 I HA -0.132 4.038 4.170 -0.001 0.000 0.259 209 I C 1.692 177.584 176.117 -0.375 0.000 1.172 209 I CA 1.079 62.222 61.300 -0.262 0.000 1.478 209 I CB 0.170 38.002 38.000 -0.279 0.000 1.104 209 I HN -0.045 nan 8.210 nan 0.000 0.439 210 D N -0.483 119.788 120.400 -0.215 0.000 2.183 210 D HA -0.182 4.457 4.640 -0.001 0.000 0.205 210 D C 1.920 178.182 176.300 -0.063 0.000 0.962 210 D CA 0.612 54.533 54.000 -0.132 0.000 0.849 210 D CB 0.366 41.127 40.800 -0.065 0.000 0.978 210 D HN 0.311 nan 8.370 nan 0.000 0.488 211 Q N 0.736 120.489 119.800 -0.078 0.000 2.050 211 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 211 Q C 2.375 178.261 176.000 -0.190 0.000 0.980 211 Q CA 1.120 56.872 55.803 -0.085 0.000 0.840 211 Q CB -0.385 28.327 28.738 -0.043 0.000 0.898 211 Q HN 0.295 nan 8.270 nan 0.000 0.424 212 L N -0.872 120.189 121.223 -0.270 0.000 2.046 212 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 212 L C 1.914 178.346 176.870 -0.729 0.000 1.077 212 L CA 0.907 55.387 54.840 -0.599 0.000 0.747 212 L CB -0.307 41.362 42.059 -0.650 0.000 0.896 212 L HN 0.262 nan 8.230 nan 0.000 0.432 213 F N -0.266 119.355 119.950 -0.549 0.000 2.234 213 F HA -0.078 4.449 4.527 -0.001 0.000 0.296 213 F C 2.640 178.477 175.800 0.062 0.000 1.089 213 F CA 0.773 58.662 58.000 -0.185 0.000 1.343 213 F CB -0.574 38.420 39.000 -0.010 0.000 1.040 213 F HN -0.139 nan 8.300 nan 0.000 0.498 214 R N 0.267 120.855 120.500 0.148 0.000 2.117 214 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 214 R C 2.110 178.459 176.300 0.081 0.000 1.143 214 R CA 1.595 57.767 56.100 0.121 0.000 0.968 214 R CB -0.583 29.765 30.300 0.081 0.000 0.863 214 R HN 0.278 nan 8.270 nan 0.000 0.444 215 I N -1.080 119.355 120.570 -0.225 0.000 2.235 215 I HA -0.187 3.982 4.170 -0.001 0.000 0.241 215 I C 1.458 177.686 176.117 0.186 0.000 1.085 215 I CA 0.633 61.686 61.300 -0.412 0.000 1.378 215 I CB -0.245 37.456 38.000 -0.498 0.000 1.076 215 I HN 0.036 nan 8.210 nan 0.000 0.415 216 F N 1.934 121.967 119.950 0.139 0.000 2.115 216 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 216 F C 2.577 178.619 175.800 0.403 0.000 1.092 216 F CA 1.575 59.717 58.000 0.236 0.000 1.245 216 F CB -1.148 37.837 39.000 -0.026 0.000 0.995 216 F HN 0.210 nan 8.300 nan 0.000 0.481 217 R N -1.423 119.402 120.500 0.542 0.000 2.299 217 R HA 0.067 4.406 4.340 -0.001 0.000 0.197 217 R C 1.393 177.756 176.300 0.105 0.000 0.971 217 R CA 1.296 57.471 56.100 0.125 0.000 1.030 217 R CB -0.976 29.133 30.300 -0.319 0.000 0.932 217 R HN 0.084 nan 8.270 nan 0.000 0.477 218 T N 0.590 115.292 114.554 0.247 0.000 3.044 218 T HA 0.228 4.577 4.350 -0.001 0.000 0.237 218 T C 1.408 176.269 174.700 0.268 0.000 1.001 218 T CA 0.409 62.648 62.100 0.232 0.000 1.160 218 T CB 0.128 69.217 68.868 0.368 0.000 0.889 218 T HN 0.069 nan 8.240 nan 0.000 0.442 219 L N 0.730 122.156 121.223 0.339 0.000 2.607 219 L HA 0.416 4.755 4.340 -0.001 0.000 0.228 219 L C 1.183 178.278 176.870 0.374 0.000 1.123 219 L CA -0.210 54.828 54.840 0.330 0.000 0.890 219 L CB -0.362 41.810 42.059 0.189 0.000 1.103 219 L HN 0.466 nan 8.230 nan 0.000 0.468 220 G N 0.008 109.034 108.800 0.377 0.000 2.662 220 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.686 220 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.686 220 G C -0.378 174.670 174.900 0.247 0.000 1.271 220 G CA -0.868 44.418 45.100 0.310 0.000 0.816 220 G HN -0.086 nan 8.290 nan 0.000 0.608 221 T N 4.056 118.590 114.554 -0.034 0.000 2.761 221 T HA 0.535 4.884 4.350 -0.001 0.000 0.296 221 T C -1.543 172.934 174.700 -0.372 0.000 0.934 221 T CA -0.154 61.649 62.100 -0.495 0.000 1.091 221 T CB 1.292 69.798 68.868 -0.604 0.000 0.896 221 T HN 0.631 nan 8.240 nan 0.000 0.515 222 P HA 0.141 nan 4.420 nan 0.000 0.264 222 P C -0.747 176.395 177.300 -0.263 0.000 1.193 222 P CA -0.269 62.541 63.100 -0.482 0.000 0.763 222 P CB 0.606 31.924 31.700 -0.636 0.000 0.810 223 D N 0.853 121.163 120.400 -0.149 0.000 2.506 223 D HA 0.155 4.794 4.640 -0.001 0.000 0.254 223 D C 0.958 177.190 176.300 -0.114 0.000 1.089 223 D CA -0.686 53.235 54.000 -0.132 0.000 1.050 223 D CB 0.488 41.241 40.800 -0.078 0.000 1.221 223 D HN 0.163 nan 8.370 nan 0.000 0.589 224 E N -0.539 119.585 120.200 -0.126 0.000 2.265 224 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 224 E C 1.929 178.519 176.600 -0.017 0.000 0.996 224 E CA 0.441 56.779 56.400 -0.104 0.000 0.832 224 E CB -0.004 29.628 29.700 -0.113 0.000 0.756 224 E HN 0.337 nan 8.360 nan 0.000 0.491 225 V N 0.829 120.742 119.914 -0.002 0.000 2.255 225 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 225 V C 2.563 178.706 176.094 0.081 0.000 1.038 225 V CA 1.473 63.792 62.300 0.033 0.000 1.008 225 V CB -0.572 31.263 31.823 0.021 0.000 0.645 225 V HN 0.079 nan 8.190 nan 0.000 0.449 226 V N -2.119 117.850 119.914 0.091 0.000 2.380 226 V HA -0.201 3.919 4.120 -0.001 0.000 0.251 226 V C 0.998 177.255 176.094 0.272 0.000 1.063 226 V CA 1.482 63.872 62.300 0.149 0.000 1.055 226 V CB -0.511 31.390 31.823 0.129 0.000 0.657 226 V HN 0.708 nan 8.190 nan 0.000 0.455 227 W N 1.715 123.016 121.300 0.002 0.000 2.258 227 W HA 0.516 5.175 4.660 -0.001 0.000 0.287 227 W C -3.290 173.205 176.519 -0.041 0.000 1.024 227 W CA -3.530 53.821 57.345 0.011 0.000 1.377 227 W CB 0.594 30.043 29.460 -0.019 0.000 1.351 227 W HN 0.060 nan 8.180 nan 0.000 0.334 228 P HA 0.249 nan 4.420 nan 0.000 0.264 228 P C 0.879 178.144 177.300 -0.058 0.000 1.183 228 P CA 2.715 65.842 63.100 0.046 0.000 0.763 228 P CB 0.913 32.661 31.700 0.080 0.000 0.807 229 G N 1.545 110.233 108.800 -0.186 0.000 2.279 229 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.223 229 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.223 229 G C 1.043 175.633 174.900 -0.516 0.000 1.015 229 G CA 0.202 45.134 45.100 -0.279 0.000 0.621 229 G HN 0.526 nan 8.290 nan 0.000 0.506 230 V N 2.242 121.683 119.914 -0.788 0.000 2.427 230 V HA -0.048 4.072 4.120 -0.001 0.000 0.248 230 V C 2.982 178.456 176.094 -1.034 0.000 1.051 230 V CA 3.798 65.414 62.300 -1.140 0.000 1.048 230 V CB -0.602 30.462 31.823 -1.265 0.000 0.666 230 V HN 1.116 nan 8.190 nan 0.000 0.456 231 T N -2.361 111.629 114.554 -0.940 0.000 3.113 231 T HA -0.030 4.319 4.350 -0.001 0.000 0.263 231 T C 1.332 175.768 174.700 -0.440 0.000 1.143 231 T CA 1.209 62.706 62.100 -1.005 0.000 1.090 231 T CB -0.340 68.195 68.868 -0.555 0.000 0.922 231 T HN 0.571 nan 8.240 nan 0.000 0.521 232 S N 0.555 116.042 115.700 -0.354 0.000 2.568 232 S HA 0.435 4.905 4.470 -0.001 0.000 0.232 232 S C 0.392 174.902 174.600 -0.151 0.000 0.975 232 S CA -0.565 57.522 58.200 -0.188 0.000 0.949 232 S CB -0.232 62.880 63.200 -0.147 0.000 0.829 232 S HN 0.461 nan 8.310 nan 0.000 0.479 233 M N 1.886 121.369 119.600 -0.195 0.000 2.250 233 M HA 0.266 4.746 4.480 -0.001 0.000 0.344 233 M C -1.761 174.526 176.300 -0.022 0.000 1.150 233 M CA -2.221 53.009 55.300 -0.117 0.000 1.147 233 M CB 0.378 32.871 32.600 -0.179 0.000 1.498 233 M HN -0.143 nan 8.290 nan 0.000 0.461 234 P HA -0.181 nan 4.420 nan 0.000 0.215 234 P C 0.318 177.629 177.300 0.018 0.000 1.157 234 P CA 1.466 64.569 63.100 0.004 0.000 0.874 234 P CB 0.146 31.850 31.700 0.007 0.000 0.790 235 D N -3.079 117.347 120.400 0.043 0.000 2.339 235 D HA 0.008 4.647 4.640 -0.001 0.000 0.217 235 D C 0.347 176.707 176.300 0.100 0.000 1.050 235 D CA -0.090 53.944 54.000 0.056 0.000 0.856 235 D CB -0.318 40.517 40.800 0.059 0.000 0.922 235 D HN 0.242 nan 8.370 nan 0.000 0.518 236 Y N 1.807 122.086 120.300 -0.036 0.000 2.397 236 Y HA 0.120 4.670 4.550 -0.001 0.000 0.335 236 Y C 0.089 175.759 175.900 -0.384 0.000 1.213 236 Y CA 0.125 58.181 58.100 -0.072 0.000 1.391 236 Y CB 0.575 38.971 38.460 -0.106 0.000 1.293 236 Y HN -0.394 nan 8.280 nan 0.000 0.557 237 K N 7.294 126.609 120.400 -1.809 0.000 2.471 237 K HA 0.227 4.547 4.320 -0.001 0.000 0.252 237 K C -2.378 173.392 176.600 -1.384 0.000 0.938 237 K CA -1.860 53.546 56.287 -1.468 0.000 0.796 237 K CB 2.125 33.737 32.500 -1.480 0.000 1.161 237 K HN 0.409 nan 8.250 nan 0.000 0.425 238 P HA -0.072 nan 4.420 nan 0.000 0.245 238 P C 0.778 177.911 177.300 -0.279 0.000 1.212 238 P CA 0.578 63.465 63.100 -0.355 0.000 0.774 238 P CB 0.171 31.804 31.700 -0.112 0.000 0.999 239 S N -1.979 113.522 115.700 -0.333 0.000 2.603 239 S HA 0.034 4.503 4.470 -0.001 0.000 0.220 239 S C 0.669 175.220 174.600 -0.083 0.000 0.967 239 S CA -0.380 57.712 58.200 -0.180 0.000 0.920 239 S CB -0.932 62.182 63.200 -0.144 0.000 0.773 239 S HN -0.188 nan 8.310 nan 0.000 0.529 240 F N 4.072 123.866 119.950 -0.261 0.000 2.518 240 F HA 0.390 4.916 4.527 -0.001 0.000 0.359 240 F C -1.820 173.725 175.800 -0.425 0.000 1.118 240 F CA -2.932 54.895 58.000 -0.289 0.000 1.287 240 F CB -0.170 38.600 39.000 -0.382 0.000 1.132 240 F HN 0.091 nan 8.300 nan 0.000 0.587 241 P HA 0.011 nan 4.420 nan 0.000 0.267 241 P C -0.959 175.896 177.300 -0.742 0.000 1.200 241 P CA -0.208 62.460 63.100 -0.720 0.000 0.772 241 P CB 0.503 31.347 31.700 -1.427 0.000 0.855 242 K N 2.616 122.738 120.400 -0.463 0.000 2.296 242 K HA 0.246 4.565 4.320 -0.001 0.000 0.257 242 K C -0.604 175.941 176.600 -0.092 0.000 1.088 242 K CA -0.155 55.967 56.287 -0.276 0.000 0.980 242 K CB 0.121 32.543 32.500 -0.130 0.000 1.430 242 K HN 0.395 nan 8.250 nan 0.000 0.441 243 W N 1.224 122.451 121.300 -0.122 0.000 2.509 243 W HA 0.600 5.259 4.660 -0.001 0.000 0.351 243 W C 0.165 176.661 176.519 -0.037 0.000 1.107 243 W CA -1.696 55.609 57.345 -0.067 0.000 1.264 243 W CB 1.070 30.496 29.460 -0.056 0.000 1.312 243 W HN 0.362 nan 8.180 nan 0.000 0.608 244 A N 2.279 125.235 122.820 0.228 0.000 2.312 244 A HA 0.535 4.854 4.320 -0.001 0.000 0.326 244 A C 0.162 177.829 177.584 0.138 0.000 1.172 244 A CA -0.914 51.204 52.037 0.135 0.000 0.821 244 A CB 0.604 19.657 19.000 0.089 0.000 1.166 244 A HN 0.626 nan 8.150 nan 0.000 0.493 245 R N 1.700 122.280 120.500 0.134 0.000 2.473 245 R HA 0.017 4.357 4.340 -0.001 0.000 0.315 245 R C 0.209 176.579 176.300 0.117 0.000 0.972 245 R CA 0.387 56.576 56.100 0.149 0.000 1.047 245 R CB 0.111 30.487 30.300 0.127 0.000 0.932 245 R HN 0.867 nan 8.270 nan 0.000 0.411 246 Q N 2.656 122.528 119.800 0.119 0.000 2.256 246 Q HA 0.172 4.511 4.340 -0.001 0.000 0.232 246 Q C -0.655 175.416 176.000 0.118 0.000 0.965 246 Q CA -0.884 54.965 55.803 0.077 0.000 0.908 246 Q CB 0.950 29.702 28.738 0.023 0.000 1.209 246 Q HN 0.450 nan 8.270 nan 0.000 0.489 247 D N 0.458 120.903 120.400 0.075 0.000 2.417 247 D HA -0.016 4.623 4.640 -0.001 0.000 0.250 247 D C 0.017 176.397 176.300 0.133 0.000 1.166 247 D CA 0.054 54.113 54.000 0.100 0.000 0.881 247 D CB 0.443 41.270 40.800 0.046 0.000 1.164 247 D HN 0.531 nan 8.370 nan 0.000 0.467 248 F N 1.849 121.768 119.950 -0.051 0.000 2.236 248 F HA -0.214 4.313 4.527 -0.001 0.000 0.302 248 F C 2.611 178.355 175.800 -0.093 0.000 1.073 248 F CA 1.056 59.009 58.000 -0.078 0.000 1.336 248 F CB -0.315 38.635 39.000 -0.085 0.000 1.040 248 F HN 0.351 nan 8.300 nan 0.000 0.507 249 S N -1.439 114.284 115.700 0.039 0.000 2.561 249 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 249 S C 1.575 176.127 174.600 -0.081 0.000 0.977 249 S CA 0.473 58.654 58.200 -0.032 0.000 0.926 249 S CB -0.224 62.973 63.200 -0.005 0.000 0.769 249 S HN 0.333 nan 8.310 nan 0.000 0.533 250 K N 0.756 121.101 120.400 -0.093 0.000 2.352 250 K HA 0.283 4.603 4.320 -0.001 0.000 0.194 250 K C 1.613 178.104 176.600 -0.182 0.000 1.038 250 K CA 0.291 56.508 56.287 -0.116 0.000 1.023 250 K CB 0.042 32.491 32.500 -0.085 0.000 0.840 250 K HN 0.191 nan 8.250 nan 0.000 0.519 251 V N 0.805 120.556 119.914 -0.272 0.000 2.407 251 V HA -0.078 4.041 4.120 -0.001 0.000 0.245 251 V C 0.995 176.853 176.094 -0.393 0.000 1.041 251 V CA 1.012 63.079 62.300 -0.389 0.000 1.040 251 V CB -0.002 31.426 31.823 -0.659 0.000 0.671 251 V HN 0.156 nan 8.190 nan 0.000 0.455 252 V N -3.273 116.409 119.914 -0.388 0.000 2.384 252 V HA 0.427 4.546 4.120 -0.001 0.000 0.257 252 V C -1.954 174.010 176.094 -0.216 0.000 0.969 252 V CA -1.544 60.561 62.300 -0.325 0.000 0.910 252 V CB 0.536 32.111 31.823 -0.413 0.000 1.150 252 V HN 0.166 nan 8.190 nan 0.000 0.481 253 P HA -0.068 nan 4.420 nan 0.000 0.214 253 P C -1.242 176.005 177.300 -0.089 0.000 1.169 253 P CA 2.107 65.140 63.100 -0.110 0.000 0.908 253 P CB -1.081 30.561 31.700 -0.097 0.000 0.791 254 P HA -0.029 nan 4.420 nan 0.000 0.234 254 P C 0.047 177.324 177.300 -0.039 0.000 1.162 254 P CA 0.708 63.773 63.100 -0.058 0.000 0.759 254 P CB -0.181 31.483 31.700 -0.059 0.000 0.813 255 L N 0.485 121.671 121.223 -0.060 0.000 2.346 255 L HA 0.374 4.714 4.340 -0.001 0.000 0.274 255 L C 0.061 176.921 176.870 -0.016 0.000 1.007 255 L CA -1.143 53.671 54.840 -0.043 0.000 0.818 255 L CB 1.282 43.255 42.059 -0.143 0.000 1.284 255 L HN -0.217 nan 8.230 nan 0.000 0.424 256 D N 1.476 121.897 120.400 0.035 0.000 2.440 256 D HA 0.103 4.742 4.640 -0.001 0.000 0.269 256 D C 0.573 176.890 176.300 0.028 0.000 1.249 256 D CA -0.046 53.983 54.000 0.048 0.000 1.055 256 D CB 0.383 41.244 40.800 0.101 0.000 1.104 256 D HN 0.619 nan 8.370 nan 0.000 0.561 257 E N -0.856 119.370 120.200 0.043 0.000 2.072 257 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 257 E C 1.322 177.952 176.600 0.049 0.000 0.985 257 E CA 1.062 57.484 56.400 0.037 0.000 0.801 257 E CB -0.035 29.688 29.700 0.037 0.000 0.750 257 E HN 0.422 nan 8.360 nan 0.000 0.452 258 D N 0.297 120.760 120.400 0.105 0.000 2.104 258 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 258 D C 2.030 178.266 176.300 -0.106 0.000 0.994 258 D CA 1.433 55.544 54.000 0.184 0.000 0.830 258 D CB -0.723 40.282 40.800 0.341 0.000 0.959 258 D HN 0.272 nan 8.370 nan 0.000 0.452 259 G N 0.697 109.308 108.800 -0.316 0.000 2.440 259 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 259 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 259 G C 1.671 176.332 174.900 -0.399 0.000 1.154 259 G CA 0.487 45.089 45.100 -0.829 0.000 0.767 259 G HN 0.244 nan 8.290 nan 0.000 0.552 260 R N 0.184 120.580 120.500 -0.172 0.000 2.153 260 R HA 0.062 4.401 4.340 -0.001 0.000 0.218 260 R C 2.809 179.081 176.300 -0.046 0.000 1.072 260 R CA 0.985 57.069 56.100 -0.026 0.000 0.990 260 R CB -0.375 29.963 30.300 0.063 0.000 0.889 260 R HN 0.409 nan 8.270 nan 0.000 0.452 261 S N 1.318 116.981 115.700 -0.062 0.000 2.355 261 S HA -0.122 4.348 4.470 -0.001 0.000 0.222 261 S C 1.913 176.469 174.600 -0.073 0.000 1.031 261 S CA 0.893 59.085 58.200 -0.014 0.000 0.993 261 S CB -0.083 63.204 63.200 0.146 0.000 0.859 261 S HN 0.205 nan 8.310 nan 0.000 0.453 262 L N 1.498 122.526 121.223 -0.325 0.000 1.976 262 L HA 0.079 4.419 4.340 -0.001 0.000 0.209 262 L C 2.257 179.054 176.870 -0.122 0.000 1.071 262 L CA 1.954 56.522 54.840 -0.454 0.000 0.746 262 L CB -1.080 40.461 42.059 -0.864 0.000 0.890 262 L HN 0.460 nan 8.230 nan 0.000 0.432 263 L N -0.758 120.454 121.223 -0.018 0.000 2.043 263 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 263 L C 2.723 179.632 176.870 0.064 0.000 1.075 263 L CA 2.250 57.149 54.840 0.098 0.000 0.752 263 L CB -1.045 41.003 42.059 -0.019 0.000 0.891 263 L HN 0.549 nan 8.230 nan 0.000 0.432 264 S N -1.355 114.315 115.700 -0.051 0.000 2.382 264 S HA -0.254 4.215 4.470 -0.001 0.000 0.228 264 S C 1.950 176.479 174.600 -0.118 0.000 1.027 264 S CA 1.597 59.614 58.200 -0.306 0.000 0.991 264 S CB -0.281 62.561 63.200 -0.595 0.000 0.823 264 S HN 0.725 nan 8.310 nan 0.000 0.469 265 Q N -0.091 119.696 119.800 -0.022 0.000 2.123 265 Q HA 0.076 4.415 4.340 -0.001 0.000 0.199 265 Q C 2.250 178.303 176.000 0.088 0.000 0.966 265 Q CA 1.534 57.381 55.803 0.073 0.000 0.845 265 Q CB -0.208 28.577 28.738 0.079 0.000 0.907 265 Q HN 0.614 nan 8.270 nan 0.000 0.439 266 M N -0.130 119.503 119.600 0.056 0.000 2.374 266 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 266 M C 1.113 177.421 176.300 0.013 0.000 1.067 266 M CA 1.092 56.428 55.300 0.060 0.000 1.103 266 M CB 0.247 32.883 32.600 0.060 0.000 1.402 266 M HN 0.139 nan 8.290 nan 0.000 0.444 267 L N -1.377 119.816 121.223 -0.049 0.000 2.910 267 L HA 0.171 4.511 4.340 -0.001 0.000 0.252 267 L C 0.506 177.390 176.870 0.023 0.000 1.195 267 L CA -0.464 54.255 54.840 -0.203 0.000 1.003 267 L CB -0.373 41.505 42.059 -0.301 0.000 1.328 267 L HN 0.195 nan 8.230 nan 0.000 0.540 268 H N 0.123 119.194 119.070 0.002 0.000 3.192 268 H HA -0.140 4.415 4.556 -0.001 0.000 0.295 268 H C 0.611 175.952 175.328 0.022 0.000 0.943 268 H CA 1.039 57.093 56.048 0.009 0.000 1.416 268 H CB 0.645 30.407 29.762 -0.001 0.000 1.434 268 H HN 0.106 nan 8.280 nan 0.000 0.565 269 Y N 2.207 122.505 120.300 -0.003 0.000 2.097 269 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 269 Y C 1.456 176.873 175.900 -0.805 0.000 1.152 269 Y CA 1.912 59.852 58.100 -0.266 0.000 1.136 269 Y CB -0.170 38.209 38.460 -0.135 0.000 0.975 269 Y HN 0.603 nan 8.280 nan 0.000 0.498 270 D N 0.308 120.475 120.400 -0.389 0.000 2.338 270 D HA 0.066 4.705 4.640 -0.001 0.000 0.255 270 D C -2.057 174.043 176.300 -0.335 0.000 1.237 270 D CA -2.196 51.350 54.000 -0.756 0.000 0.883 270 D CB 1.183 41.866 40.800 -0.195 0.000 1.087 270 D HN 0.007 nan 8.370 nan 0.000 0.485 271 P HA -0.096 nan 4.420 nan 0.000 0.220 271 P C 0.814 178.067 177.300 -0.078 0.000 1.148 271 P CA 0.648 63.666 63.100 -0.136 0.000 0.803 271 P CB 0.252 31.904 31.700 -0.080 0.000 0.782 272 N N -0.332 118.329 118.700 -0.065 0.000 2.289 272 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 272 N C 1.308 176.764 175.510 -0.090 0.000 1.016 272 N CA 1.098 54.121 53.050 -0.045 0.000 0.872 272 N CB -0.213 38.272 38.487 -0.003 0.000 0.973 272 N HN 0.265 nan 8.380 nan 0.000 0.433 273 K N 0.409 120.703 120.400 -0.177 0.000 2.360 273 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 273 K C 0.595 176.978 176.600 -0.361 0.000 1.049 273 K CA -0.250 55.846 56.287 -0.319 0.000 1.049 273 K CB 0.937 33.107 32.500 -0.551 0.000 0.881 273 K HN 0.100 nan 8.250 nan 0.000 0.542 274 R N 2.152 122.529 120.500 -0.205 0.000 2.522 274 R HA 0.101 4.441 4.340 -0.001 0.000 0.284 274 R C 0.090 176.381 176.300 -0.015 0.000 1.032 274 R CA -0.031 56.038 56.100 -0.052 0.000 1.049 274 R CB 0.194 30.528 30.300 0.056 0.000 0.956 274 R HN 0.063 nan 8.270 nan 0.000 0.422 275 I N 3.483 124.068 120.570 0.024 0.000 2.813 275 I HA -0.068 4.101 4.170 -0.001 0.000 0.287 275 I C 0.298 176.461 176.117 0.076 0.000 1.196 275 I CA 0.409 61.740 61.300 0.051 0.000 1.421 275 I CB 0.804 38.856 38.000 0.086 0.000 1.365 275 I HN 0.837 nan 8.210 nan 0.000 0.591 276 S N 5.733 121.482 115.700 0.081 0.000 2.645 276 S HA 0.445 4.914 4.470 -0.001 0.000 0.266 276 S C 1.073 175.745 174.600 0.120 0.000 1.258 276 S CA -0.224 58.039 58.200 0.105 0.000 0.990 276 S CB 1.583 64.841 63.200 0.096 0.000 0.967 276 S HN 0.836 nan 8.310 nan 0.000 0.556 277 A N 1.428 124.331 122.820 0.138 0.000 1.873 277 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 277 A C 2.163 179.785 177.584 0.064 0.000 1.193 277 A CA 1.985 54.069 52.037 0.079 0.000 0.629 277 A CB -1.124 17.891 19.000 0.025 0.000 0.826 277 A HN 0.935 nan 8.150 nan 0.000 0.447 278 K N -0.637 119.810 120.400 0.077 0.000 2.063 278 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 278 K C 2.095 178.750 176.600 0.090 0.000 1.048 278 K CA 1.365 57.693 56.287 0.068 0.000 0.928 278 K CB -0.283 32.262 32.500 0.074 0.000 0.713 278 K HN 0.430 nan 8.250 nan 0.000 0.442 279 A N 0.558 123.442 122.820 0.107 0.000 1.970 279 A HA 0.065 4.385 4.320 -0.001 0.000 0.216 279 A C 2.211 179.913 177.584 0.196 0.000 1.170 279 A CA 1.273 53.389 52.037 0.131 0.000 0.645 279 A CB -0.439 18.627 19.000 0.109 0.000 0.816 279 A HN 0.418 nan 8.150 nan 0.000 0.447 280 A N 0.111 123.051 122.820 0.200 0.000 1.940 280 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 280 A C 2.073 179.926 177.584 0.448 0.000 1.176 280 A CA 1.553 53.769 52.037 0.298 0.000 0.631 280 A CB -0.598 18.538 19.000 0.226 0.000 0.814 280 A HN 0.484 nan 8.150 nan 0.000 0.446 281 L N -1.217 120.158 121.223 0.254 0.000 2.201 281 L HA -0.108 4.232 4.340 -0.001 0.000 0.212 281 L C 2.714 179.826 176.870 0.402 0.000 1.105 281 L CA 0.825 55.796 54.840 0.218 0.000 0.775 281 L CB -0.317 41.736 42.059 -0.010 0.000 0.913 281 L HN 0.425 nan 8.230 nan 0.000 0.440 282 A N -2.091 120.918 122.820 0.314 0.000 2.238 282 A HA -0.070 4.250 4.320 -0.001 0.000 0.208 282 A C 0.908 178.656 177.584 0.274 0.000 1.177 282 A CA -0.063 52.128 52.037 0.257 0.000 0.804 282 A CB -0.644 18.452 19.000 0.160 0.000 0.823 282 A HN 0.302 nan 8.150 nan 0.000 0.482 283 H N 0.810 120.061 119.070 0.302 0.000 2.886 283 H HA 0.127 4.683 4.556 -0.001 0.000 0.329 283 H C -1.820 173.611 175.328 0.171 0.000 1.044 283 H CA -1.511 54.661 56.048 0.208 0.000 1.456 283 H CB 1.221 31.091 29.762 0.179 0.000 1.464 283 H HN 0.020 nan 8.280 nan 0.000 0.573 284 P HA -0.195 nan 4.420 nan 0.000 0.218 284 P C 1.495 178.906 177.300 0.184 0.000 1.146 284 P CA 0.769 63.888 63.100 0.031 0.000 0.813 284 P CB -0.209 31.441 31.700 -0.082 0.000 0.778 285 F N 0.163 120.239 119.950 0.210 0.000 2.111 285 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 285 F C 1.464 177.128 175.800 -0.227 0.000 1.088 285 F CA 1.607 59.542 58.000 -0.108 0.000 1.243 285 F CB -0.928 37.809 39.000 -0.439 0.000 0.996 285 F HN -0.159 nan 8.300 nan 0.000 0.483 286 F N 0.019 120.017 119.950 0.080 0.000 2.692 286 F HA 0.132 4.658 4.527 -0.001 0.000 0.303 286 F C 1.982 177.665 175.800 -0.195 0.000 1.114 286 F CA 0.015 57.918 58.000 -0.162 0.000 1.361 286 F CB -1.130 37.859 39.000 -0.019 0.000 1.063 286 F HN 0.029 nan 8.300 nan 0.000 0.550 287 Q N 0.531 120.346 119.800 0.024 0.000 2.291 287 Q HA -0.160 4.180 4.340 -0.001 0.000 0.206 287 Q C 0.640 176.597 176.000 -0.073 0.000 0.976 287 Q CA 1.481 57.276 55.803 -0.013 0.000 0.875 287 Q CB -0.098 28.642 28.738 0.003 0.000 0.927 287 Q HN 0.454 nan 8.270 nan 0.000 0.450 288 D N -0.990 119.341 120.400 -0.115 0.000 2.720 288 D HA 0.042 4.682 4.640 -0.001 0.000 0.285 288 D C -0.274 175.926 176.300 -0.166 0.000 1.359 288 D CA -0.322 53.605 54.000 -0.121 0.000 0.818 288 D CB -0.229 40.516 40.800 -0.092 0.000 1.108 288 D HN -0.081 nan 8.370 nan 0.000 0.474 289 V N 1.746 121.523 119.914 -0.228 0.000 2.655 289 V HA 0.363 4.482 4.120 -0.001 0.000 0.300 289 V C 0.474 176.439 176.094 -0.215 0.000 1.044 289 V CA 0.692 62.829 62.300 -0.271 0.000 1.095 289 V CB 0.740 32.267 31.823 -0.493 0.000 0.952 289 V HN 0.550 nan 8.190 nan 0.000 0.485 290 T N 3.982 118.443 114.554 -0.156 0.000 2.804 290 T HA 0.526 4.875 4.350 -0.001 0.000 0.272 290 T C -0.078 174.572 174.700 -0.083 0.000 0.986 290 T CA -0.772 61.262 62.100 -0.109 0.000 0.999 290 T CB 1.518 70.334 68.868 -0.087 0.000 1.307 290 T HN 0.516 nan 8.240 nan 0.000 0.586 291 K N 2.488 122.853 120.400 -0.059 0.000 3.163 291 K HA 0.308 4.628 4.320 -0.001 0.000 0.186 291 K C -2.465 174.111 176.600 -0.040 0.000 1.111 291 K CA -1.628 54.637 56.287 -0.036 0.000 0.918 291 K CB 0.434 32.922 32.500 -0.020 0.000 1.059 291 K HN 0.567 nan 8.250 nan 0.000 0.558 292 P HA 0.041 nan 4.420 nan 0.000 0.269 292 P C 0.059 177.320 177.300 -0.064 0.000 1.209 292 P CA -0.314 62.747 63.100 -0.065 0.000 0.776 292 P CB 0.854 32.500 31.700 -0.090 0.000 0.876 293 V N -0.284 119.606 119.914 -0.041 0.000 2.612 293 V HA 0.637 4.756 4.120 -0.001 0.000 0.301 293 V C -2.269 173.814 176.094 -0.018 0.000 1.046 293 V CA -2.251 60.031 62.300 -0.030 0.000 0.946 293 V CB 0.957 32.772 31.823 -0.013 0.000 1.003 293 V HN 0.471 nan 8.190 nan 0.000 0.459 294 P HA 0.270 nan 4.420 nan 0.000 0.281 294 P C -0.813 176.558 177.300 0.118 0.000 1.249 294 P CA -0.253 62.838 63.100 -0.015 0.000 0.810 294 P CB 0.544 32.015 31.700 -0.382 0.000 1.008 295 H N 1.901 121.061 119.070 0.151 0.000 2.782 295 H HA 0.302 4.857 4.556 -0.001 0.000 0.285 295 H C -0.965 174.479 175.328 0.194 0.000 1.093 295 H CA -0.535 55.593 56.048 0.134 0.000 1.410 295 H CB 0.429 30.259 29.762 0.114 0.000 1.439 295 H HN 0.168 nan 8.280 nan 0.000 0.469 296 L N 4.323 125.448 121.223 -0.163 0.000 2.346 296 L HA 0.638 4.977 4.340 -0.001 0.000 0.276 296 L C 0.155 176.969 176.870 -0.093 0.000 1.006 296 L CA -0.038 54.742 54.840 -0.101 0.000 0.817 296 L CB 1.433 43.323 42.059 -0.282 0.000 1.272 296 L HN 0.934 nan 8.230 nan 0.000 0.421 297 R N 0.000 120.544 120.500 0.073 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