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 3bk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 A N 0.993 123.804 122.820 -0.015 0.000 2.549 2 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 2 A C -0.799 176.762 177.584 -0.038 0.000 1.061 2 A CA -0.731 51.295 52.037 -0.019 0.000 0.690 2 A CB 1.606 20.597 19.000 -0.016 0.000 1.287 2 A HN 1.536 nan 8.150 nan 0.000 0.402 3 V N 3.409 123.292 119.914 -0.051 0.000 2.485 3 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 3 V C 1.003 177.047 176.094 -0.082 0.000 1.022 3 V CA 0.510 62.750 62.300 -0.100 0.000 1.067 3 V CB 0.567 32.301 31.823 -0.148 0.000 0.967 3 V HN 0.957 nan 8.190 nan 0.000 0.479 4 K N 3.407 123.755 120.400 -0.087 0.000 2.334 4 K HA 0.496 4.816 4.320 -0.000 0.000 0.195 4 K C 0.402 176.961 176.600 -0.068 0.000 1.045 4 K CA 0.726 56.975 56.287 -0.063 0.000 1.004 4 K CB 0.969 33.439 32.500 -0.050 0.000 0.837 4 K HN 0.739 nan 8.250 nan 0.000 0.510 5 A N 0.648 123.404 122.820 -0.106 0.000 2.599 5 A HA 0.717 5.037 4.320 -0.000 0.000 0.294 5 A C -1.860 175.624 177.584 -0.167 0.000 1.055 5 A CA -0.440 51.539 52.037 -0.097 0.000 0.683 5 A CB 1.622 20.580 19.000 -0.071 0.000 1.278 5 A HN 0.057 nan 8.150 nan 0.000 0.412 6 A N 1.139 123.885 122.820 -0.124 0.000 2.555 6 A HA 0.879 5.199 4.320 -0.000 0.000 0.297 6 A C -0.708 176.898 177.584 0.037 0.000 1.060 6 A CA -0.095 51.842 52.037 -0.167 0.000 0.710 6 A CB 1.187 19.927 19.000 -0.433 0.000 1.282 6 A HN 2.064 nan 8.150 nan 0.000 0.399 7 R N 0.460 121.039 120.500 0.132 0.000 2.663 7 R HA 0.839 5.179 4.340 -0.000 0.000 0.267 7 R C -1.440 175.035 176.300 0.293 0.000 1.038 7 R CA -0.826 55.387 56.100 0.189 0.000 0.886 7 R CB 1.290 31.639 30.300 0.081 0.000 1.249 7 R HN 1.638 nan 8.270 nan 0.000 0.463 8 Y N -1.166 119.153 120.300 0.031 0.000 2.624 8 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 8 Y C -0.709 175.153 175.900 -0.063 0.000 1.155 8 Y CA -0.197 57.906 58.100 0.005 0.000 1.046 8 Y CB 1.306 39.778 38.460 0.020 0.000 1.316 8 Y HN 1.112 nan 8.280 nan 0.000 0.457 9 G N 1.696 110.271 108.800 -0.375 0.000 2.441 9 G HA2 0.406 4.366 3.960 -0.000 0.000 0.225 9 G HA3 0.406 4.366 3.960 -0.000 0.000 0.225 9 G C -2.137 172.644 174.900 -0.199 0.000 1.200 9 G CA -1.046 43.750 45.100 -0.507 0.000 0.947 9 G HN 0.618 nan 8.290 nan 0.000 0.484 10 K N 0.621 120.904 120.400 -0.195 0.000 2.323 10 K HA 0.632 4.952 4.320 -0.000 0.000 0.259 10 K C -1.544 175.006 176.600 -0.083 0.000 0.947 10 K CA -0.632 55.594 56.287 -0.101 0.000 0.819 10 K CB 1.758 34.206 32.500 -0.087 0.000 1.109 10 K HN 0.463 nan 8.250 nan 0.000 0.429 11 D N 1.981 122.354 120.400 -0.045 0.000 2.272 11 D HA 0.386 5.026 4.640 -0.000 0.000 0.247 11 D C -0.580 175.715 176.300 -0.008 0.000 0.990 11 D CA 0.188 54.171 54.000 -0.028 0.000 0.931 11 D CB 0.752 41.541 40.800 -0.018 0.000 1.195 11 D HN 0.656 nan 8.370 nan 0.000 0.477 12 N N 0.918 119.621 118.700 0.005 0.000 2.758 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.853 174.680 175.510 0.037 0.000 1.076 12 N CA 0.309 53.375 53.050 0.028 0.000 0.696 12 N CB -1.336 37.167 38.487 0.027 0.000 0.979 12 N HN 0.133 nan 8.380 nan 0.000 0.550 13 V N 1.491 121.417 119.914 0.021 0.000 2.372 13 V HA 0.129 4.249 4.120 -0.000 0.000 0.261 13 V C 1.213 177.353 176.094 0.075 0.000 1.055 13 V CA -0.203 62.107 62.300 0.017 0.000 0.930 13 V CB 0.555 32.325 31.823 -0.088 0.000 1.031 13 V HN 0.084 nan 8.190 nan 0.000 0.479 14 R N 3.626 124.209 120.500 0.140 0.000 2.390 14 R HA 0.622 4.962 4.340 -0.000 0.000 0.291 14 R C -0.978 175.488 176.300 0.277 0.000 1.070 14 R CA -0.380 55.830 56.100 0.184 0.000 1.014 14 R CB 1.345 31.735 30.300 0.150 0.000 1.007 14 R HN 0.506 nan 8.270 nan 0.000 0.466 15 V N 3.817 123.890 119.914 0.264 0.000 2.623 15 V HA 0.232 4.352 4.120 -0.000 0.000 0.304 15 V C -1.248 175.014 176.094 0.281 0.000 1.054 15 V CA -1.011 61.480 62.300 0.317 0.000 0.882 15 V CB 1.475 33.429 31.823 0.219 0.000 1.002 15 V HN 0.662 nan 8.190 nan 0.000 0.424 16 Y N 4.205 124.578 120.300 0.122 0.000 2.409 16 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 16 Y C -0.421 175.508 175.900 0.048 0.000 1.033 16 Y CA -0.912 57.237 58.100 0.082 0.000 1.094 16 Y CB 1.738 40.223 38.460 0.043 0.000 1.210 16 Y HN 0.649 nan 8.280 nan 0.000 0.456 17 K N 5.178 125.356 120.400 -0.371 0.000 2.468 17 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 17 K C -2.271 174.026 176.600 -0.505 0.000 0.932 17 K CA -0.949 55.164 56.287 -0.290 0.000 0.794 17 K CB 2.263 34.697 32.500 -0.111 0.000 1.241 17 K HN 0.633 nan 8.250 nan 0.000 0.428 18 V N 3.966 123.711 119.914 -0.282 0.000 2.628 18 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 18 V C -1.190 174.926 176.094 0.038 0.000 1.045 18 V CA -0.458 61.735 62.300 -0.178 0.000 0.905 18 V CB 1.603 33.381 31.823 -0.074 0.000 0.997 18 V HN 0.898 nan 8.190 nan 0.000 0.436 19 H N 5.899 124.968 119.070 -0.001 0.000 2.466 19 H HA 0.528 5.083 4.556 -0.000 0.000 0.338 19 H C -1.071 174.280 175.328 0.038 0.000 1.091 19 H CA -0.752 55.323 56.048 0.044 0.000 1.207 19 H CB 1.557 31.385 29.762 0.110 0.000 1.466 19 H HN 0.654 nan 8.280 nan 0.000 0.493 20 K N 4.235 124.335 120.400 -0.499 0.000 2.483 20 K HA 0.090 4.410 4.320 -0.000 0.000 0.256 20 K C -0.832 175.513 176.600 -0.426 0.000 0.961 20 K CA -0.848 55.255 56.287 -0.306 0.000 0.873 20 K CB 1.747 34.161 32.500 -0.143 0.000 1.107 20 K HN 0.530 nan 8.250 nan 0.000 0.432 21 D N 3.111 123.363 120.400 -0.248 0.000 2.338 21 D HA -0.029 4.611 4.640 -0.000 0.000 0.255 21 D C 0.524 176.785 176.300 -0.066 0.000 1.237 21 D CA 0.457 54.392 54.000 -0.108 0.000 0.883 21 D CB 0.957 41.784 40.800 0.045 0.000 1.087 21 D HN 0.554 nan 8.370 nan 0.000 0.485 22 E N 2.893 123.054 120.200 -0.064 0.000 2.204 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 22 E C 1.198 177.787 176.600 -0.018 0.000 0.989 22 E CA 0.821 57.197 56.400 -0.040 0.000 0.824 22 E CB 0.504 30.182 29.700 -0.036 0.000 0.756 22 E HN 0.462 nan 8.360 nan 0.000 0.477 23 K N -0.367 120.029 120.400 -0.007 0.000 1.997 23 K HA -0.064 4.256 4.320 -0.000 0.000 0.212 23 K C 2.390 178.991 176.600 0.002 0.000 1.033 23 K CA 1.690 57.978 56.287 0.002 0.000 0.950 23 K CB -0.545 31.963 32.500 0.012 0.000 0.751 23 K HN 0.122 nan 8.250 nan 0.000 0.444 24 T N -1.803 112.757 114.554 0.009 0.000 2.962 24 T HA 0.010 4.360 4.350 -0.000 0.000 0.270 24 T C 1.576 176.276 174.700 -0.000 0.000 1.088 24 T CA 1.097 63.201 62.100 0.006 0.000 1.127 24 T CB -0.339 68.540 68.868 0.017 0.000 0.883 24 T HN 0.550 nan 8.240 nan 0.000 0.493 25 G N 0.474 109.275 108.800 0.002 0.000 2.179 25 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 25 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 25 G C 0.134 175.048 174.900 0.023 0.000 0.977 25 G CA 0.031 45.134 45.100 0.005 0.000 0.641 25 G HN 0.743 nan 8.290 nan 0.000 0.533 26 V N 1.846 121.776 119.914 0.027 0.000 2.521 26 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 26 V C 0.733 176.886 176.094 0.099 0.000 1.034 26 V CA 0.389 62.719 62.300 0.049 0.000 1.045 26 V CB 1.234 33.087 31.823 0.051 0.000 0.974 26 V HN 0.501 nan 8.190 nan 0.000 0.480 27 Q N 2.996 122.887 119.800 0.151 0.000 2.257 27 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 27 Q C -0.683 175.505 176.000 0.314 0.000 0.997 27 Q CA -0.635 55.288 55.803 0.200 0.000 0.873 27 Q CB 2.191 31.054 28.738 0.208 0.000 1.312 27 Q HN 0.711 nan 8.270 nan 0.000 0.450 28 T N 0.895 115.566 114.554 0.195 0.000 2.886 28 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 28 T C -0.626 173.828 174.700 -0.411 0.000 1.012 28 T CA -0.729 61.370 62.100 -0.001 0.000 0.982 28 T CB 1.435 70.294 68.868 -0.014 0.000 1.018 28 T HN 0.475 nan 8.240 nan 0.000 0.451 29 V N 0.774 120.162 119.914 -0.877 0.000 2.715 29 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 29 V C -1.790 173.692 176.094 -1.021 0.000 1.054 29 V CA -1.045 60.669 62.300 -0.978 0.000 0.928 29 V CB 1.267 32.428 31.823 -1.102 0.000 1.007 29 V HN 0.841 nan 8.190 nan 0.000 0.437 30 Y N 1.102 121.164 120.300 -0.396 0.000 2.442 30 Y HA 0.778 5.328 4.550 -0.000 0.000 0.344 30 Y C -0.054 175.783 175.900 -0.104 0.000 0.976 30 Y CA -0.569 57.415 58.100 -0.193 0.000 1.040 30 Y CB 2.184 40.510 38.460 -0.222 0.000 1.228 30 Y HN 0.889 nan 8.280 nan 0.000 0.451 31 E N 4.956 125.296 120.200 0.234 0.000 2.290 31 E HA 0.682 5.032 4.350 -0.000 0.000 0.274 31 E C -1.354 175.400 176.600 0.256 0.000 0.889 31 E CA -0.798 55.789 56.400 0.312 0.000 0.760 31 E CB 1.512 31.544 29.700 0.554 0.000 1.206 31 E HN 0.748 nan 8.360 nan 0.000 0.419 32 M N 0.672 120.409 119.600 0.229 0.000 2.704 32 M HA 0.641 5.121 4.480 -0.000 0.000 0.284 32 M C -1.228 175.200 176.300 0.212 0.000 1.275 32 M CA -0.825 54.540 55.300 0.108 0.000 0.811 32 M CB 2.352 34.939 32.600 -0.022 0.000 1.741 32 M HN 0.215 nan 8.290 nan 0.000 0.458 33 T N 1.409 116.037 114.554 0.123 0.000 2.840 33 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 33 T C -0.931 173.803 174.700 0.055 0.000 0.991 33 T CA -0.526 61.661 62.100 0.145 0.000 0.964 33 T CB 1.694 70.690 68.868 0.213 0.000 0.954 33 T HN 0.489 nan 8.240 nan 0.000 0.438 34 V N 2.445 122.390 119.914 0.051 0.000 2.555 34 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 34 V C -0.128 175.965 176.094 -0.002 0.000 1.038 34 V CA -0.867 61.453 62.300 0.033 0.000 0.887 34 V CB 1.734 33.597 31.823 0.067 0.000 0.991 34 V HN 1.071 nan 8.190 nan 0.000 0.434 35 C N 5.617 124.906 119.300 -0.018 0.000 2.408 35 C HA 0.853 5.313 4.460 -0.000 0.000 0.321 35 C C -0.627 174.319 174.990 -0.073 0.000 1.245 35 C CA -0.176 58.815 59.018 -0.046 0.000 1.523 35 C CB 0.716 28.434 27.740 -0.038 0.000 2.178 35 C HN 0.717 nan 8.230 nan 0.000 0.488 36 V N 7.570 127.407 119.914 -0.128 0.000 2.443 36 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 36 V C -0.411 175.509 176.094 -0.291 0.000 1.021 36 V CA -0.270 61.904 62.300 -0.211 0.000 0.848 36 V CB 1.389 33.040 31.823 -0.285 0.000 0.998 36 V HN 0.801 nan 8.190 nan 0.000 0.424 37 L N 5.903 126.990 121.223 -0.227 0.000 2.341 37 L HA 0.662 5.001 4.340 -0.000 0.000 0.278 37 L C -0.687 176.040 176.870 -0.238 0.000 1.005 37 L CA -0.529 54.173 54.840 -0.231 0.000 0.818 37 L CB 1.930 43.951 42.059 -0.064 0.000 1.259 37 L HN 0.394 nan 8.230 nan 0.000 0.418 38 L N 2.465 123.458 121.223 -0.384 0.000 2.331 38 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 38 L C -0.351 176.493 176.870 -0.044 0.000 1.022 38 L CA -0.633 54.025 54.840 -0.304 0.000 0.812 38 L CB 1.992 43.769 42.059 -0.471 0.000 1.257 38 L HN 0.623 nan 8.230 nan 0.000 0.435 39 E N 0.378 120.578 120.200 -0.000 0.000 2.369 39 E HA 0.816 5.166 4.350 -0.000 0.000 0.270 39 E C -0.317 176.287 176.600 0.006 0.000 0.909 39 E CA -0.724 55.724 56.400 0.079 0.000 0.775 39 E CB 2.834 32.620 29.700 0.143 0.000 1.270 39 E HN 0.765 nan 8.360 nan 0.000 0.445 40 G N 0.680 109.498 108.800 0.031 0.000 2.513 40 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.182 40 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.182 40 G C -1.254 173.675 174.900 0.049 0.000 1.190 40 G CA -0.852 44.211 45.100 -0.062 0.000 0.987 40 G HN 0.429 nan 8.290 nan 0.000 0.479 41 E N 1.441 121.652 120.200 0.017 0.000 2.148 41 E HA 0.271 4.621 4.350 -0.000 0.000 0.308 41 E C 1.007 177.717 176.600 0.183 0.000 1.278 41 E CA 0.032 56.523 56.400 0.151 0.000 1.368 41 E CB -0.279 29.538 29.700 0.194 0.000 1.229 41 E HN 0.499 nan 8.360 nan 0.000 0.494 42 I N -1.752 118.910 120.570 0.154 0.000 4.154 42 I HA 0.068 4.238 4.170 -0.000 0.000 0.334 42 I C 1.696 177.928 176.117 0.193 0.000 1.371 42 I CA -0.304 61.091 61.300 0.159 0.000 1.110 42 I CB 0.169 38.266 38.000 0.161 0.000 1.085 42 I HN 0.036 nan 8.210 nan 0.000 0.398 43 E N 2.253 122.547 120.200 0.157 0.000 2.118 43 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 43 E C 1.768 178.477 176.600 0.182 0.000 0.992 43 E CA 2.198 58.694 56.400 0.160 0.000 0.804 43 E CB -1.070 28.663 29.700 0.055 0.000 0.741 43 E HN 0.670 nan 8.360 nan 0.000 0.458 44 T N 0.092 114.705 114.554 0.098 0.000 2.929 44 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 44 T C 2.166 176.880 174.700 0.022 0.000 1.085 44 T CA 1.448 63.579 62.100 0.052 0.000 1.125 44 T CB -0.443 68.435 68.868 0.016 0.000 0.874 44 T HN 0.318 nan 8.240 nan 0.000 0.494 45 S N 0.629 116.329 115.700 0.001 0.000 2.402 45 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 45 S C 1.747 176.242 174.600 -0.176 0.000 1.021 45 S CA 0.526 58.636 58.200 -0.151 0.000 0.974 45 S CB -0.901 62.106 63.200 -0.321 0.000 0.800 45 S HN 0.626 nan 8.310 nan 0.000 0.484 46 Y N 2.612 122.873 120.300 -0.066 0.000 2.314 46 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 46 Y C 3.173 179.052 175.900 -0.036 0.000 1.119 46 Y CA 1.243 59.313 58.100 -0.051 0.000 1.179 46 Y CB -0.644 37.791 38.460 -0.040 0.000 1.025 46 Y HN 0.548 nan 8.280 nan 0.000 0.541 47 T N -2.460 112.173 114.554 0.132 0.000 3.037 47 T HA 0.089 4.439 4.350 -0.000 0.000 0.251 47 T C 0.830 175.548 174.700 0.030 0.000 1.079 47 T CA 0.247 62.388 62.100 0.069 0.000 1.067 47 T CB -0.048 68.853 68.868 0.055 0.000 0.948 47 T HN 0.318 nan 8.240 nan 0.000 0.496 48 K N 0.937 121.345 120.400 0.015 0.000 2.665 48 K HA 0.700 5.020 4.320 -0.000 0.000 0.194 48 K C 0.602 177.189 176.600 -0.022 0.000 1.135 48 K CA -0.115 56.170 56.287 -0.003 0.000 1.089 48 K CB 0.627 33.126 32.500 -0.002 0.000 0.817 48 K HN 0.221 nan 8.250 nan 0.000 0.506 49 A N 2.066 124.864 122.820 -0.037 0.000 2.799 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.287 49 A C -0.136 177.409 177.584 -0.064 0.000 1.484 49 A CA 1.368 53.370 52.037 -0.060 0.000 0.813 49 A CB -1.988 16.984 19.000 -0.046 0.000 1.009 49 A HN 0.647 nan 8.150 nan 0.000 0.545 50 D N -0.011 120.351 120.400 -0.063 0.000 2.468 50 D HA 0.367 5.007 4.640 -0.000 0.000 0.218 50 D C 0.890 177.135 176.300 -0.091 0.000 1.155 50 D CA -0.333 53.629 54.000 -0.063 0.000 0.924 50 D CB 0.017 40.789 40.800 -0.046 0.000 1.029 50 D HN 0.258 nan 8.370 nan 0.000 0.515 51 N N 1.453 120.097 118.700 -0.093 0.000 2.461 51 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 51 N C 1.615 177.071 175.510 -0.091 0.000 1.134 51 N CA 0.329 53.311 53.050 -0.112 0.000 0.878 51 N CB 0.128 38.555 38.487 -0.101 0.000 0.972 51 N HN 0.503 nan 8.380 nan 0.000 0.456 52 S N 0.048 115.701 115.700 -0.079 0.000 2.440 52 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 52 S C 1.821 176.357 174.600 -0.107 0.000 1.010 52 S CA 1.174 59.327 58.200 -0.079 0.000 0.972 52 S CB -0.618 62.533 63.200 -0.081 0.000 0.774 52 S HN 0.184 nan 8.310 nan 0.000 0.501 53 V N -1.645 118.204 119.914 -0.109 0.000 3.649 53 V HA 0.447 4.566 4.120 -0.000 0.000 0.275 53 V C 0.457 176.627 176.094 0.127 0.000 1.281 53 V CA -0.434 61.817 62.300 -0.082 0.000 1.143 53 V CB -0.817 30.976 31.823 -0.049 0.000 0.892 53 V HN 0.352 nan 8.190 nan 0.000 0.441 54 I N 1.851 122.398 120.570 -0.038 0.000 2.315 54 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 54 I C 0.055 176.171 176.117 -0.003 0.000 1.006 54 I CA -0.544 60.701 61.300 -0.091 0.000 1.265 54 I CB 1.400 39.248 38.000 -0.253 0.000 1.387 54 I HN -0.044 nan 8.210 nan 0.000 0.475 55 V N 7.023 126.966 119.914 0.048 0.000 2.387 55 V HA 0.215 4.335 4.120 -0.000 0.000 0.260 55 V C 1.079 177.231 176.094 0.097 0.000 1.054 55 V CA -0.655 61.622 62.300 -0.039 0.000 0.967 55 V CB 0.563 32.211 31.823 -0.293 0.000 1.036 55 V HN 0.880 nan 8.190 nan 0.000 0.481 56 A N 4.443 127.304 122.820 0.069 0.000 2.555 56 A HA 0.203 4.523 4.320 -0.000 0.000 0.233 56 A C 1.750 179.391 177.584 0.096 0.000 1.060 56 A CA 0.578 52.667 52.037 0.086 0.000 0.759 56 A CB 0.108 19.139 19.000 0.051 0.000 0.995 56 A HN 1.088 nan 8.150 nan 0.000 0.506 57 T N -0.680 113.937 114.554 0.105 0.000 2.881 57 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 57 T C 1.229 175.946 174.700 0.028 0.000 1.068 57 T CA 1.960 64.082 62.100 0.037 0.000 1.131 57 T CB -0.461 68.432 68.868 0.040 0.000 0.871 57 T HN 0.754 nan 8.240 nan 0.000 0.479 58 D N 1.208 121.637 120.400 0.048 0.000 2.144 58 D HA -0.086 4.553 4.640 -0.000 0.000 0.199 58 D C 2.160 178.504 176.300 0.073 0.000 0.984 58 D CA 1.278 55.312 54.000 0.056 0.000 0.834 58 D CB -0.206 40.626 40.800 0.055 0.000 0.955 58 D HN 0.449 nan 8.370 nan 0.000 0.465 59 S N -0.429 115.321 115.700 0.084 0.000 2.402 59 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 59 S C 2.049 176.743 174.600 0.155 0.000 1.021 59 S CA 0.463 58.734 58.200 0.118 0.000 0.974 59 S CB -0.227 63.051 63.200 0.130 0.000 0.800 59 S HN 0.352 nan 8.310 nan 0.000 0.484 60 I N 1.856 122.501 120.570 0.125 0.000 2.208 60 I HA -0.242 3.927 4.170 -0.000 0.000 0.245 60 I C 2.583 178.757 176.117 0.095 0.000 1.097 60 I CA 1.292 62.682 61.300 0.150 0.000 1.363 60 I CB -0.308 37.635 38.000 -0.096 0.000 1.051 60 I HN 0.272 nan 8.210 nan 0.000 0.413 61 K N 1.167 121.579 120.400 0.020 0.000 2.026 61 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 61 K C 1.920 178.490 176.600 -0.051 0.000 1.048 61 K CA 1.712 57.961 56.287 -0.064 0.000 0.929 61 K CB -0.088 32.402 32.500 -0.017 0.000 0.713 61 K HN 0.265 nan 8.250 nan 0.000 0.439 62 N N 0.456 119.210 118.700 0.089 0.000 2.104 62 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 62 N C 1.702 177.276 175.510 0.107 0.000 1.024 62 N CA 1.850 54.994 53.050 0.157 0.000 0.853 62 N CB -0.768 37.800 38.487 0.136 0.000 1.008 62 N HN 0.273 nan 8.380 nan 0.000 0.424 63 T N 1.783 116.384 114.554 0.078 0.000 2.788 63 T HA 0.014 4.363 4.350 -0.000 0.000 0.268 63 T C 2.110 176.793 174.700 -0.028 0.000 1.044 63 T CA 0.599 62.699 62.100 -0.001 0.000 1.139 63 T CB -0.155 68.737 68.868 0.040 0.000 0.867 63 T HN 0.200 nan 8.240 nan 0.000 0.454 64 I N -0.093 120.474 120.570 -0.006 0.000 2.179 64 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 64 I C 2.169 178.310 176.117 0.039 0.000 1.088 64 I CA 1.473 62.761 61.300 -0.019 0.000 1.357 64 I CB -0.418 37.495 38.000 -0.144 0.000 1.051 64 I HN 0.205 nan 8.210 nan 0.000 0.409 65 Y N 0.603 120.961 120.300 0.097 0.000 2.200 65 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 65 Y C 2.403 178.330 175.900 0.045 0.000 1.137 65 Y CA 1.031 59.173 58.100 0.070 0.000 1.163 65 Y CB -0.766 37.726 38.460 0.054 0.000 0.988 65 Y HN 0.080 nan 8.280 nan 0.000 0.518 66 I N -0.748 119.922 120.570 0.168 0.000 2.179 66 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 66 I C 2.162 178.295 176.117 0.026 0.000 1.088 66 I CA 1.867 63.204 61.300 0.062 0.000 1.357 66 I CB -0.630 37.370 38.000 -0.001 0.000 1.051 66 I HN 0.163 nan 8.210 nan 0.000 0.409 67 T N 0.630 115.184 114.554 0.001 0.000 2.788 67 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 67 T C 2.000 176.831 174.700 0.218 0.000 1.044 67 T CA 1.342 63.455 62.100 0.021 0.000 1.139 67 T CB -0.318 68.492 68.868 -0.096 0.000 0.867 67 T HN 0.477 nan 8.240 nan 0.000 0.454 68 A N 1.439 124.430 122.820 0.284 0.000 2.015 68 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 68 A C 2.179 179.789 177.584 0.043 0.000 1.163 68 A CA 1.774 53.884 52.037 0.122 0.000 0.646 68 A CB -0.419 18.581 19.000 0.002 0.000 0.806 68 A HN 0.381 nan 8.150 nan 0.000 0.448 69 K N 0.160 120.601 120.400 0.069 0.000 2.103 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 69 K C 1.822 178.434 176.600 0.020 0.000 1.052 69 K CA 1.705 58.015 56.287 0.037 0.000 0.945 69 K CB -0.224 32.301 32.500 0.041 0.000 0.722 69 K HN 0.583 nan 8.250 nan 0.000 0.443 70 Q N -0.197 119.616 119.800 0.022 0.000 2.392 70 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 70 Q C -0.377 175.627 176.000 0.007 0.000 0.917 70 Q CA 0.100 55.905 55.803 0.004 0.000 0.939 70 Q CB 0.471 29.199 28.738 -0.017 0.000 1.063 70 Q HN 0.254 nan 8.270 nan 0.000 0.516 71 N N 0.629 119.345 118.700 0.027 0.000 2.525 71 N HA 0.333 5.072 4.740 -0.000 0.000 0.270 71 N C -2.925 172.582 175.510 -0.004 0.000 1.321 71 N CA -1.463 51.603 53.050 0.028 0.000 0.797 71 N CB 2.006 40.538 38.487 0.076 0.000 1.529 71 N HN -0.179 nan 8.380 nan 0.000 0.491 72 P HA 0.014 nan 4.420 nan 0.000 0.269 72 P C 0.826 178.026 177.300 -0.166 0.000 1.209 72 P CA -0.096 62.924 63.100 -0.134 0.000 0.776 72 P CB 0.723 32.349 31.700 -0.123 0.000 0.876 73 V N -0.966 118.691 119.914 -0.428 0.000 3.621 73 V HA 0.223 4.343 4.120 -0.000 0.000 0.285 73 V C 0.627 176.429 176.094 -0.487 0.000 1.346 73 V CA 0.425 62.335 62.300 -0.650 0.000 1.104 73 V CB -0.285 31.010 31.823 -0.880 0.000 0.913 73 V HN 0.586 nan 8.190 nan 0.000 0.432 74 T N 2.202 116.495 114.554 -0.435 0.000 2.900 74 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 74 T C -2.958 171.637 174.700 -0.175 0.000 1.044 74 T CA -1.531 60.372 62.100 -0.328 0.000 0.995 74 T CB 2.139 70.746 68.868 -0.435 0.000 1.072 74 T HN 0.314 nan 8.240 nan 0.000 0.473 75 P HA 0.280 nan 4.420 nan 0.000 0.272 75 P C -2.178 175.029 177.300 -0.155 0.000 1.230 75 P CA -1.370 61.667 63.100 -0.105 0.000 0.788 75 P CB 0.371 32.069 31.700 -0.004 0.000 0.949 76 P HA -0.154 nan 4.420 nan 0.000 0.219 76 P C 1.126 178.319 177.300 -0.179 0.000 1.146 76 P CA 1.394 64.426 63.100 -0.113 0.000 0.808 76 P CB 0.175 31.804 31.700 -0.118 0.000 0.779 77 E N -0.155 119.818 120.200 -0.377 0.000 2.085 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 77 E C 1.989 178.262 176.600 -0.545 0.000 0.994 77 E CA 0.879 56.890 56.400 -0.648 0.000 0.801 77 E CB -1.101 27.681 29.700 -1.529 0.000 0.743 77 E HN 0.148 nan 8.360 nan 0.000 0.453 78 L N -0.182 120.771 121.223 -0.450 0.000 2.005 78 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 78 L C 2.044 178.830 176.870 -0.140 0.000 1.072 78 L CA 1.618 56.309 54.840 -0.249 0.000 0.744 78 L CB -0.710 41.268 42.059 -0.135 0.000 0.895 78 L HN 0.148 nan 8.230 nan 0.000 0.433 79 F N 0.747 120.569 119.950 -0.213 0.000 2.091 79 F HA -0.114 4.412 4.527 -0.000 0.000 0.299 79 F C 2.179 177.897 175.800 -0.136 0.000 1.103 79 F CA 1.871 59.772 58.000 -0.165 0.000 1.228 79 F CB -1.026 37.873 39.000 -0.167 0.000 0.984 79 F HN 0.160 nan 8.300 nan 0.000 0.477 80 G N -1.226 107.436 108.800 -0.230 0.000 2.422 80 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 80 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 80 G C 1.776 176.527 174.900 -0.248 0.000 1.140 80 G CA 0.915 45.851 45.100 -0.274 0.000 0.775 80 G HN 0.442 nan 8.290 nan 0.000 0.545 81 S N 0.424 115.990 115.700 -0.223 0.000 2.371 81 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 81 S C 2.258 176.754 174.600 -0.172 0.000 1.029 81 S CA 0.652 58.750 58.200 -0.170 0.000 0.978 81 S CB -0.166 62.934 63.200 -0.168 0.000 0.833 81 S HN 0.389 nan 8.310 nan 0.000 0.466 82 I N 0.984 121.421 120.570 -0.221 0.000 2.179 82 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 82 I C 2.282 178.257 176.117 -0.235 0.000 1.088 82 I CA 0.866 62.041 61.300 -0.208 0.000 1.357 82 I CB -0.298 37.580 38.000 -0.203 0.000 1.051 82 I HN 0.223 nan 8.210 nan 0.000 0.409 83 L N 1.011 122.005 121.223 -0.381 0.000 2.046 83 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 83 L C 2.354 179.219 176.870 -0.009 0.000 1.077 83 L CA 2.130 56.796 54.840 -0.291 0.000 0.747 83 L CB -1.119 40.664 42.059 -0.459 0.000 0.896 83 L HN 0.196 nan 8.230 nan 0.000 0.432 84 G N -2.501 106.280 108.800 -0.032 0.000 2.403 84 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 84 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 84 G C 1.455 176.384 174.900 0.048 0.000 1.154 84 G CA 1.017 46.151 45.100 0.057 0.000 0.784 84 G HN 0.397 nan 8.290 nan 0.000 0.538 85 T N 0.009 114.549 114.554 -0.022 0.000 2.821 85 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 85 T C 2.013 176.682 174.700 -0.052 0.000 1.046 85 T CA 1.513 63.593 62.100 -0.034 0.000 1.139 85 T CB -0.300 68.537 68.868 -0.051 0.000 0.871 85 T HN 0.587 nan 8.240 nan 0.000 0.454 86 H N 0.558 119.526 119.070 -0.170 0.000 2.319 86 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 86 H C 1.731 176.902 175.328 -0.261 0.000 1.097 86 H CA 1.777 57.655 56.048 -0.282 0.000 1.285 86 H CB -0.545 28.939 29.762 -0.464 0.000 1.368 86 H HN 0.375 nan 8.280 nan 0.000 0.495 87 F N 0.404 120.258 119.950 -0.161 0.000 2.163 87 F HA -0.055 4.471 4.527 -0.000 0.000 0.297 87 F C 2.558 178.297 175.800 -0.103 0.000 1.094 87 F CA 1.296 59.230 58.000 -0.111 0.000 1.290 87 F CB -0.414 38.581 39.000 -0.010 0.000 1.017 87 F HN 0.341 nan 8.300 nan 0.000 0.483 88 I N -2.009 118.600 120.570 0.064 0.000 2.676 88 I HA -0.092 4.078 4.170 -0.000 0.000 0.259 88 I C 1.604 177.702 176.117 -0.033 0.000 1.194 88 I CA 1.448 62.763 61.300 0.024 0.000 1.473 88 I CB -0.547 37.467 38.000 0.022 0.000 1.096 88 I HN 0.139 nan 8.210 nan 0.000 0.443 89 E N 1.447 121.577 120.200 -0.117 0.000 2.190 89 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 89 E C 1.856 178.316 176.600 -0.234 0.000 0.978 89 E CA 0.467 56.784 56.400 -0.138 0.000 0.839 89 E CB 0.081 29.703 29.700 -0.129 0.000 0.787 89 E HN 0.313 nan 8.360 nan 0.000 0.473 90 K N 0.529 120.662 120.400 -0.444 0.000 2.062 90 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 90 K C -0.206 175.998 176.600 -0.661 0.000 1.051 90 K CA 0.987 56.865 56.287 -0.682 0.000 0.941 90 K CB -0.002 31.777 32.500 -1.202 0.000 0.719 90 K HN -0.019 nan 8.250 nan 0.000 0.440 91 Y N 1.382 121.619 120.300 -0.104 0.000 2.417 91 Y HA 0.289 4.838 4.550 -0.000 0.000 0.336 91 Y C 0.724 176.612 175.900 -0.019 0.000 0.961 91 Y CA -0.956 57.126 58.100 -0.030 0.000 1.215 91 Y CB 1.096 39.507 38.460 -0.082 0.000 1.120 91 Y HN 0.012 nan 8.280 nan 0.000 0.499 92 N N 1.297 120.104 118.700 0.177 0.000 2.094 92 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 92 N C 1.647 177.262 175.510 0.175 0.000 1.023 92 N CA 1.742 54.888 53.050 0.160 0.000 0.857 92 N CB -0.235 38.345 38.487 0.154 0.000 1.013 92 N HN 0.769 nan 8.380 nan 0.000 0.426 93 H N -0.767 118.306 119.070 0.006 0.000 2.539 93 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 93 H C 0.075 175.093 175.328 -0.517 0.000 0.982 93 H CA -0.127 55.809 56.048 -0.187 0.000 1.146 93 H CB 0.051 29.777 29.762 -0.060 0.000 1.382 93 H HN 0.013 nan 8.280 nan 0.000 0.577 94 I N 2.883 123.060 120.570 -0.655 0.000 2.315 94 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 94 I C 0.416 176.330 176.117 -0.339 0.000 1.006 94 I CA -0.415 60.568 61.300 -0.529 0.000 1.265 94 I CB 1.167 38.990 38.000 -0.295 0.000 1.387 94 I HN 0.287 nan 8.210 nan 0.000 0.475 95 H N 4.454 123.502 119.070 -0.036 0.000 2.874 95 H HA 0.503 5.059 4.556 -0.000 0.000 0.264 95 H C 0.305 175.611 175.328 -0.037 0.000 1.007 95 H CA 0.023 56.062 56.048 -0.016 0.000 1.207 95 H CB 1.236 31.003 29.762 0.009 0.000 1.487 95 H HN 0.617 nan 8.280 nan 0.000 0.505 96 A N 0.618 123.441 122.820 0.005 0.000 2.549 96 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 96 A C -1.119 176.268 177.584 -0.328 0.000 1.061 96 A CA -0.183 51.772 52.037 -0.137 0.000 0.690 96 A CB 1.523 20.474 19.000 -0.082 0.000 1.287 96 A HN 0.192 nan 8.150 nan 0.000 0.402 97 A N 1.956 124.497 122.820 -0.465 0.000 2.359 97 A HA 0.721 5.041 4.320 -0.000 0.000 0.303 97 A C -1.127 176.070 177.584 -0.645 0.000 1.066 97 A CA -0.548 51.213 52.037 -0.461 0.000 0.730 97 A CB 0.713 19.612 19.000 -0.168 0.000 1.211 97 A HN 0.814 nan 8.150 nan 0.000 0.439 98 H N 2.127 121.132 119.070 -0.107 0.000 2.581 98 H HA 0.452 5.007 4.556 -0.000 0.000 0.308 98 H C -0.978 174.288 175.328 -0.103 0.000 1.040 98 H CA -0.349 55.646 56.048 -0.088 0.000 1.231 98 H CB 1.336 31.047 29.762 -0.084 0.000 1.396 98 H HN 0.314 nan 8.280 nan 0.000 0.467 99 V N 4.049 123.957 119.914 -0.010 0.000 2.448 99 V HA 0.170 4.290 4.120 -0.000 0.000 0.295 99 V C 0.197 176.274 176.094 -0.029 0.000 1.025 99 V CA -0.848 61.427 62.300 -0.043 0.000 0.859 99 V CB 1.814 33.592 31.823 -0.075 0.000 0.988 99 V HN 0.664 nan 8.190 nan 0.000 0.431 100 N N 4.034 122.717 118.700 -0.029 0.000 2.342 100 N HA 0.709 5.449 4.740 -0.000 0.000 0.293 100 N C -1.257 174.238 175.510 -0.026 0.000 1.026 100 N CA -0.444 52.587 53.050 -0.032 0.000 0.857 100 N CB 1.360 39.828 38.487 -0.032 0.000 1.256 100 N HN 0.636 nan 8.380 nan 0.000 0.484 101 I N 2.779 123.327 120.570 -0.037 0.000 2.466 101 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 101 I C -0.833 175.230 176.117 -0.090 0.000 1.026 101 I CA -1.099 60.180 61.300 -0.036 0.000 1.078 101 I CB 2.047 40.046 38.000 -0.002 0.000 1.249 101 I HN 0.175 nan 8.210 nan 0.000 0.429 102 V N 5.328 125.166 119.914 -0.126 0.000 2.347 102 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 102 V C -0.193 175.653 176.094 -0.414 0.000 1.021 102 V CA -0.545 61.612 62.300 -0.238 0.000 0.847 102 V CB 1.514 33.204 31.823 -0.222 0.000 0.990 102 V HN 0.846 nan 8.190 nan 0.000 0.444 103 C N 6.989 126.073 119.300 -0.360 0.000 2.347 103 C HA 0.507 4.967 4.460 -0.000 0.000 0.353 103 C C 0.290 175.024 174.990 -0.425 0.000 1.273 103 C CA -0.479 58.333 59.018 -0.343 0.000 1.861 103 C CB -0.710 26.902 27.740 -0.213 0.000 2.420 103 C HN 0.858 nan 8.230 nan 0.000 0.542 104 H N 3.960 122.971 119.070 -0.098 0.000 2.481 104 H HA 0.353 4.908 4.556 -0.000 0.000 0.339 104 H C -0.004 175.163 175.328 -0.268 0.000 1.131 104 H CA -0.129 55.801 56.048 -0.196 0.000 1.301 104 H CB 0.850 30.467 29.762 -0.243 0.000 1.476 104 H HN 0.605 nan 8.280 nan 0.000 0.529 105 R N 1.716 122.098 120.500 -0.197 0.000 2.298 105 R HA 0.097 4.436 4.340 -0.000 0.000 0.310 105 R C -0.623 175.465 176.300 -0.353 0.000 1.068 105 R CA 0.094 56.086 56.100 -0.179 0.000 0.957 105 R CB 0.642 30.896 30.300 -0.077 0.000 1.003 105 R HN 0.555 nan 8.270 nan 0.000 0.454 106 W N 2.223 123.535 121.300 0.019 0.000 2.492 106 W HA 0.200 4.860 4.660 -0.000 0.000 0.287 106 W C -0.495 176.092 176.519 0.114 0.000 1.008 106 W CA -0.680 56.679 57.345 0.024 0.000 1.557 106 W CB 1.935 31.290 29.460 -0.175 0.000 1.419 106 W HN 0.375 nan 8.180 nan 0.000 0.408 107 T N 2.951 117.755 114.554 0.416 0.000 2.806 107 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 107 T C 0.316 175.246 174.700 0.384 0.000 0.966 107 T CA -0.581 61.715 62.100 0.327 0.000 1.060 107 T CB 0.804 69.794 68.868 0.203 0.000 0.927 107 T HN 0.256 nan 8.240 nan 0.000 0.485 108 R N 3.557 124.247 120.500 0.316 0.000 2.538 108 R HA 0.150 4.489 4.340 -0.000 0.000 0.282 108 R C 0.117 176.417 176.300 -0.000 0.000 1.009 108 R CA 0.024 56.160 56.100 0.060 0.000 1.063 108 R CB 0.222 30.533 30.300 0.018 0.000 0.945 108 R HN 0.602 nan 8.270 nan 0.000 0.414 109 M N 2.902 122.443 119.600 -0.098 0.000 2.242 109 M HA 0.088 4.568 4.480 -0.000 0.000 0.344 109 M C -0.401 175.880 176.300 -0.031 0.000 1.140 109 M CA 0.179 55.452 55.300 -0.045 0.000 1.160 109 M CB 0.850 33.399 32.600 -0.086 0.000 1.491 109 M HN 0.453 nan 8.290 nan 0.000 0.459 110 D N 2.997 123.392 120.400 -0.007 0.000 2.329 110 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 110 D C -0.689 175.606 176.300 -0.007 0.000 1.088 110 D CA -0.092 53.907 54.000 -0.002 0.000 0.835 110 D CB 1.146 41.951 40.800 0.008 0.000 1.078 110 D HN 0.254 nan 8.370 nan 0.000 0.495 111 I N 2.376 122.945 120.570 -0.001 0.000 2.355 111 I HA 0.120 4.290 4.170 -0.000 0.000 0.288 111 I C 0.236 176.354 176.117 0.002 0.000 0.999 111 I CA -0.426 60.870 61.300 -0.006 0.000 1.163 111 I CB 1.069 39.066 38.000 -0.005 0.000 1.316 111 I HN 0.317 nan 8.210 nan 0.000 0.454 112 D N 5.218 125.618 120.400 -0.001 0.000 2.800 112 D HA -0.174 4.466 4.640 -0.000 0.000 0.232 112 D C 1.259 177.560 176.300 0.002 0.000 1.137 112 D CA 1.466 55.466 54.000 0.001 0.000 0.718 112 D CB -1.030 39.771 40.800 0.002 0.000 1.084 112 D HN 1.120 nan 8.370 nan 0.000 0.432 113 G N -0.689 108.113 108.800 0.003 0.000 2.155 113 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 113 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 113 G C 0.206 175.107 174.900 0.002 0.000 0.983 113 G CA 1.075 46.177 45.100 0.004 0.000 0.676 113 G HN 0.517 nan 8.290 nan 0.000 0.528 114 K N 0.440 120.839 120.400 -0.001 0.000 2.422 114 K HA 0.578 4.897 4.320 -0.000 0.000 0.251 114 K C -2.821 173.772 176.600 -0.012 0.000 0.933 114 K CA -2.286 53.997 56.287 -0.008 0.000 0.798 114 K CB 2.694 35.185 32.500 -0.015 0.000 1.238 114 K HN -0.081 nan 8.250 nan 0.000 0.428 115 P HA -0.061 nan 4.420 nan 0.000 0.267 115 P C -0.920 176.339 177.300 -0.068 0.000 1.205 115 P CA 0.090 63.171 63.100 -0.031 0.000 0.765 115 P CB 0.397 32.081 31.700 -0.026 0.000 0.828 116 H N 6.023 124.984 119.070 -0.182 0.000 2.610 116 H HA 0.116 4.672 4.556 -0.000 0.000 0.336 116 H C -1.351 173.790 175.328 -0.312 0.000 1.087 116 H CA -1.683 54.206 56.048 -0.265 0.000 1.405 116 H CB 1.223 30.791 29.762 -0.323 0.000 1.460 116 H HN 0.252 nan 8.280 nan 0.000 0.538 117 P HA -0.075 nan 4.420 nan 0.000 0.226 117 P C 0.279 177.479 177.300 -0.166 0.000 1.153 117 P CA 1.369 64.258 63.100 -0.352 0.000 0.777 117 P CB 0.213 31.724 31.700 -0.314 0.000 0.794 118 H N -4.275 114.752 119.070 -0.072 0.000 3.346 118 H HA 0.412 4.968 4.556 -0.000 0.000 0.253 118 H C -0.824 174.416 175.328 -0.146 0.000 1.204 118 H CA -0.305 55.736 56.048 -0.012 0.000 0.996 118 H CB -0.175 29.655 29.762 0.114 0.000 2.713 118 H HN -0.154 nan 8.280 nan 0.000 0.690 119 S N 0.788 116.204 115.700 -0.474 0.000 2.500 119 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 119 S C -1.496 172.654 174.600 -0.750 0.000 1.092 119 S CA -0.403 57.526 58.200 -0.451 0.000 1.030 119 S CB 1.038 63.943 63.200 -0.492 0.000 1.031 119 S HN 0.273 nan 8.310 nan 0.000 0.483 120 F N 2.675 122.625 119.950 0.000 0.000 2.613 120 F HA 0.646 5.173 4.527 -0.000 0.000 0.310 120 F C -0.280 175.659 175.800 0.233 0.000 1.085 120 F CA -0.892 57.170 58.000 0.103 0.000 0.945 120 F CB 1.625 40.683 39.000 0.095 0.000 1.298 120 F HN 0.505 nan 8.300 nan 0.000 0.455 121 I N 1.516 122.395 120.570 0.516 0.000 2.545 121 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 121 I C -0.568 175.783 176.117 0.391 0.000 1.040 121 I CA -1.029 60.526 61.300 0.425 0.000 1.068 121 I CB 1.582 39.710 38.000 0.213 0.000 1.251 121 I HN 0.637 nan 8.210 nan 0.000 0.424 122 R N 5.533 126.161 120.500 0.214 0.000 2.609 122 R HA 0.106 4.446 4.340 -0.000 0.000 0.271 122 R C 0.510 176.800 176.300 -0.017 0.000 1.403 122 R CA 0.015 56.036 56.100 -0.131 0.000 1.138 122 R CB -0.220 29.849 30.300 -0.384 0.000 1.142 122 R HN 0.697 nan 8.270 nan 0.000 0.559 123 D N 0.463 120.880 120.400 0.029 0.000 2.348 123 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 123 D C -0.023 176.291 176.300 0.024 0.000 0.970 123 D CA 0.368 54.398 54.000 0.049 0.000 0.889 123 D CB 0.215 41.060 40.800 0.074 0.000 0.912 123 D HN 0.321 nan 8.370 nan 0.000 0.524 124 S N -1.290 114.409 115.700 -0.001 0.000 2.595 124 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 124 S C -0.729 173.857 174.600 -0.024 0.000 1.145 124 S CA -0.571 57.628 58.200 -0.002 0.000 0.825 124 S CB 1.619 64.833 63.200 0.023 0.000 1.107 124 S HN -0.208 nan 8.310 nan 0.000 0.461 125 E N 1.528 121.719 120.200 -0.015 0.000 2.489 125 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 125 E C 0.452 177.058 176.600 0.010 0.000 1.057 125 E CA 0.042 56.433 56.400 -0.014 0.000 0.866 125 E CB -0.028 29.665 29.700 -0.011 0.000 0.916 125 E HN 0.683 nan 8.360 nan 0.000 0.500 126 E N 1.498 121.711 120.200 0.022 0.000 2.442 126 E HA -0.047 4.302 4.350 -0.000 0.000 0.262 126 E C -0.337 176.293 176.600 0.050 0.000 1.004 126 E CA 0.287 56.717 56.400 0.049 0.000 0.928 126 E CB 0.504 30.251 29.700 0.079 0.000 0.937 126 E HN -0.260 nan 8.360 nan 0.000 0.446 127 K N 3.454 123.885 120.400 0.051 0.000 2.281 127 K HA 0.381 4.701 4.320 -0.000 0.000 0.242 127 K C -0.531 176.108 176.600 0.065 0.000 0.971 127 K CA -0.869 55.420 56.287 0.004 0.000 0.834 127 K CB 1.757 34.227 32.500 -0.051 0.000 1.181 127 K HN 0.520 nan 8.250 nan 0.000 0.435 128 R N 1.685 122.175 120.500 -0.017 0.000 2.387 128 R HA 0.331 4.671 4.340 -0.000 0.000 0.314 128 R C -1.026 175.214 176.300 -0.099 0.000 0.958 128 R CA -0.274 55.813 56.100 -0.022 0.000 0.846 128 R CB 0.589 30.727 30.300 -0.271 0.000 1.147 128 R HN 0.700 nan 8.270 nan 0.000 0.447 129 N N 1.948 120.596 118.700 -0.086 0.000 2.312 129 N HA 0.530 5.270 4.740 -0.000 0.000 0.296 129 N C -1.452 173.975 175.510 -0.138 0.000 1.193 129 N CA -0.906 52.072 53.050 -0.119 0.000 0.773 129 N CB 2.553 40.973 38.487 -0.111 0.000 1.435 129 N HN 0.342 nan 8.380 nan 0.000 0.484 130 V N -1.725 118.117 119.914 -0.119 0.000 2.925 130 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 130 V C -1.286 174.756 176.094 -0.086 0.000 1.104 130 V CA -0.793 61.438 62.300 -0.116 0.000 0.954 130 V CB 1.890 33.639 31.823 -0.122 0.000 1.022 130 V HN 0.703 nan 8.190 nan 0.000 0.427 131 Q N 2.200 121.958 119.800 -0.070 0.000 2.339 131 Q HA 0.715 5.055 4.340 -0.000 0.000 0.268 131 Q C -1.697 174.296 176.000 -0.012 0.000 1.027 131 Q CA -0.345 55.435 55.803 -0.037 0.000 0.759 131 Q CB 1.884 30.602 28.738 -0.035 0.000 1.244 131 Q HN 0.879 nan 8.270 nan 0.000 0.464 132 V N 4.546 124.451 119.914 -0.015 0.000 2.378 132 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 132 V C -0.793 175.309 176.094 0.013 0.000 1.016 132 V CA -0.703 61.591 62.300 -0.011 0.000 0.840 132 V CB 1.741 33.524 31.823 -0.067 0.000 0.994 132 V HN 0.774 nan 8.190 nan 0.000 0.431 133 D N 4.172 124.601 120.400 0.048 0.000 2.414 133 D HA 0.356 4.996 4.640 -0.000 0.000 0.232 133 D C -0.650 175.649 176.300 -0.001 0.000 1.070 133 D CA -0.151 53.884 54.000 0.059 0.000 0.839 133 D CB 2.551 43.455 40.800 0.172 0.000 1.079 133 D HN 0.259 nan 8.370 nan 0.000 0.521 134 V N 2.978 122.841 119.914 -0.086 0.000 2.333 134 V HA 0.247 4.367 4.120 -0.000 0.000 0.274 134 V C 0.269 176.320 176.094 -0.072 0.000 1.028 134 V CA -0.627 61.640 62.300 -0.056 0.000 0.851 134 V CB 1.544 33.334 31.823 -0.055 0.000 1.000 134 V HN 0.240 nan 8.190 nan 0.000 0.456 135 V N 4.037 123.944 119.914 -0.013 0.000 2.444 135 V HA 0.341 4.461 4.120 -0.000 0.000 0.294 135 V C 0.245 176.352 176.094 0.022 0.000 1.022 135 V CA -0.826 61.478 62.300 0.007 0.000 0.850 135 V CB 1.815 33.660 31.823 0.038 0.000 0.992 135 V HN 0.899 nan 8.190 nan 0.000 0.426 136 E N 2.873 123.094 120.200 0.036 0.000 2.480 136 E HA 0.304 4.654 4.350 -0.000 0.000 0.258 136 E C 1.278 177.883 176.600 0.009 0.000 0.984 136 E CA 1.157 57.576 56.400 0.031 0.000 0.930 136 E CB 0.433 30.170 29.700 0.061 0.000 0.936 136 E HN 1.106 nan 8.360 nan 0.000 0.466 137 G N 4.210 113.015 108.800 0.008 0.000 2.162 137 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 137 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 137 G C 0.586 175.493 174.900 0.012 0.000 0.976 137 G CA 0.636 45.738 45.100 0.003 0.000 0.655 137 G HN 0.604 nan 8.290 nan 0.000 0.533 138 K N -0.324 120.088 120.400 0.021 0.000 2.564 138 K HA 0.457 4.776 4.320 -0.000 0.000 0.201 138 K C 1.368 177.992 176.600 0.039 0.000 1.086 138 K CA 0.298 56.602 56.287 0.027 0.000 1.062 138 K CB 1.142 33.659 32.500 0.028 0.000 0.849 138 K HN 1.344 nan 8.250 nan 0.000 0.529 139 G N 1.965 110.792 108.800 0.045 0.000 2.539 139 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 139 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 139 G C -0.459 174.486 174.900 0.076 0.000 1.233 139 G CA -0.501 44.640 45.100 0.069 0.000 0.936 139 G HN 0.158 nan 8.290 nan 0.000 0.571 140 I N 0.936 121.580 120.570 0.124 0.000 2.478 140 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 140 I C -1.374 174.849 176.117 0.178 0.000 1.042 140 I CA -0.670 60.713 61.300 0.139 0.000 1.067 140 I CB 2.130 40.223 38.000 0.156 0.000 1.233 140 I HN 0.302 nan 8.210 nan 0.000 0.431 141 D N 7.896 128.370 120.400 0.122 0.000 2.349 141 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 141 D C -0.414 175.969 176.300 0.138 0.000 1.071 141 D CA -0.021 54.047 54.000 0.113 0.000 0.832 141 D CB 2.238 43.084 40.800 0.077 0.000 1.086 141 D HN 0.310 nan 8.370 nan 0.000 0.504 142 I N 1.976 122.675 120.570 0.215 0.000 2.406 142 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 142 I C 0.038 176.338 176.117 0.305 0.000 0.999 142 I CA -0.789 60.646 61.300 0.225 0.000 1.124 142 I CB 1.699 39.832 38.000 0.221 0.000 1.289 142 I HN -0.127 nan 8.210 nan 0.000 0.441 143 K N 4.376 124.858 120.400 0.136 0.000 2.274 143 K HA 0.556 4.876 4.320 -0.000 0.000 0.262 143 K C -0.861 175.680 176.600 -0.099 0.000 0.961 143 K CA -0.441 55.864 56.287 0.029 0.000 0.833 143 K CB 1.974 34.446 32.500 -0.047 0.000 1.102 143 K HN 0.477 nan 8.250 nan 0.000 0.436 144 S N 1.037 116.544 115.700 -0.323 0.000 2.549 144 S HA 0.616 5.086 4.470 -0.000 0.000 0.297 144 S C -0.683 173.230 174.600 -1.144 0.000 1.115 144 S CA -0.845 56.997 58.200 -0.598 0.000 1.059 144 S CB 1.462 64.398 63.200 -0.440 0.000 1.046 144 S HN 0.701 nan 8.310 nan 0.000 0.506 145 S N 0.876 116.110 115.700 -0.776 0.000 2.625 145 S HA 0.809 5.278 4.470 -0.000 0.000 0.271 145 S C -1.399 173.123 174.600 -0.130 0.000 1.161 145 S CA -1.078 56.723 58.200 -0.666 0.000 0.820 145 S CB 0.587 63.587 63.200 -0.332 0.000 1.137 145 S HN 0.628 nan 8.310 nan 0.000 0.470 146 L N -0.668 120.624 121.223 0.114 0.000 2.354 146 L HA 1.031 5.370 4.340 -0.000 0.000 0.269 146 L C -0.381 176.550 176.870 0.102 0.000 1.005 146 L CA -0.612 54.382 54.840 0.257 0.000 0.819 146 L CB 1.847 44.152 42.059 0.410 0.000 1.311 146 L HN 1.052 nan 8.230 nan 0.000 0.423 147 S N -0.895 114.856 115.700 0.085 0.000 2.596 147 S HA 0.769 5.238 4.470 -0.000 0.000 0.270 147 S C 0.365 174.985 174.600 0.034 0.000 1.155 147 S CA -0.272 57.949 58.200 0.034 0.000 0.827 147 S CB 1.134 64.335 63.200 0.001 0.000 1.130 147 S HN 2.223 nan 8.310 nan 0.000 0.467 148 G N -0.136 108.673 108.800 0.014 0.000 2.160 148 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 148 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 148 G C -0.269 174.635 174.900 0.006 0.000 1.008 148 G CA 0.335 45.440 45.100 0.007 0.000 0.724 148 G HN 1.478 nan 8.290 nan 0.000 0.514 149 L N 1.997 123.221 121.223 0.002 0.000 2.282 149 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 149 L C 0.280 177.108 176.870 -0.070 0.000 1.075 149 L CA -0.300 54.529 54.840 -0.019 0.000 0.839 149 L CB 0.707 42.759 42.059 -0.011 0.000 1.219 149 L HN 0.061 nan 8.230 nan 0.000 0.434 150 T N 5.632 120.145 114.554 -0.069 0.000 2.749 150 T HA 0.655 5.004 4.350 -0.000 0.000 0.287 150 T C -0.331 174.287 174.700 -0.136 0.000 0.970 150 T CA -0.236 61.810 62.100 -0.090 0.000 0.980 150 T CB 1.025 69.866 68.868 -0.044 0.000 0.924 150 T HN 0.573 nan 8.240 nan 0.000 0.456 151 V N 2.234 122.010 119.914 -0.230 0.000 3.130 151 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 151 V C -1.246 174.716 176.094 -0.221 0.000 1.158 151 V CA -1.194 60.912 62.300 -0.324 0.000 1.029 151 V CB 2.153 33.536 31.823 -0.733 0.000 1.057 151 V HN 0.809 nan 8.190 nan 0.000 0.436 152 L N 2.082 123.283 121.223 -0.036 0.000 2.513 152 L HA 0.739 5.079 4.340 -0.000 0.000 0.261 152 L C -0.954 176.067 176.870 0.252 0.000 0.945 152 L CA -0.501 54.398 54.840 0.098 0.000 0.848 152 L CB 2.081 44.084 42.059 -0.093 0.000 1.334 152 L HN 1.058 nan 8.230 nan 0.000 0.407 153 K N 1.250 121.774 120.400 0.206 0.000 2.316 153 K HA 0.514 4.833 4.320 -0.000 0.000 0.251 153 K C -0.120 176.411 176.600 -0.114 0.000 0.934 153 K CA -0.277 56.004 56.287 -0.010 0.000 0.802 153 K CB 1.947 34.306 32.500 -0.234 0.000 1.171 153 K HN 0.528 nan 8.250 nan 0.000 0.426 154 S N 0.627 116.261 115.700 -0.111 0.000 2.548 154 S HA 0.030 4.500 4.470 -0.000 0.000 0.215 154 S C 0.582 175.121 174.600 -0.101 0.000 0.976 154 S CA 0.197 58.310 58.200 -0.145 0.000 0.908 154 S CB 0.066 63.203 63.200 -0.106 0.000 0.781 154 S HN 0.780 nan 8.310 nan 0.000 0.519 155 T N 0.460 114.967 114.554 -0.079 0.000 2.693 155 T HA 0.441 4.791 4.350 -0.000 0.000 0.304 155 T C -1.486 173.182 174.700 -0.053 0.000 1.471 155 T CA -0.405 61.674 62.100 -0.035 0.000 0.993 155 T CB 0.541 69.409 68.868 -0.000 0.000 1.554 155 T HN 0.011 nan 8.240 nan 0.000 0.496 156 N N 0.305 118.997 118.700 -0.013 0.000 2.780 156 N HA -0.120 4.620 4.740 -0.000 0.000 0.248 156 N C -1.048 174.424 175.510 -0.064 0.000 1.102 156 N CA 1.404 54.438 53.050 -0.028 0.000 0.697 156 N CB -1.231 37.220 38.487 -0.060 0.000 1.028 156 N HN 0.633 nan 8.380 nan 0.000 0.554 157 S N -0.453 115.232 115.700 -0.026 0.000 2.538 157 S HA 0.649 5.118 4.470 -0.000 0.000 0.288 157 S C -0.852 173.788 174.600 0.067 0.000 1.108 157 S CA -0.588 57.602 58.200 -0.017 0.000 0.971 157 S CB 1.328 64.494 63.200 -0.056 0.000 1.041 157 S HN 0.190 nan 8.310 nan 0.000 0.483 158 Q N 2.075 121.924 119.800 0.081 0.000 2.433 158 Q HA 0.628 4.968 4.340 -0.000 0.000 0.279 158 Q C -1.846 174.233 176.000 0.131 0.000 1.105 158 Q CA -0.831 55.047 55.803 0.124 0.000 0.815 158 Q CB 2.472 31.319 28.738 0.180 0.000 1.403 158 Q HN 0.638 nan 8.270 nan 0.000 0.435 159 F N 3.100 122.992 119.950 -0.096 0.000 3.287 159 F HA 0.409 4.936 4.527 0.000 0.000 0.379 159 F C -1.966 173.836 175.800 0.003 0.000 1.268 159 F CA -0.432 57.491 58.000 -0.127 0.000 1.220 159 F CB 0.859 39.813 39.000 -0.076 0.000 1.687 159 F HN 0.615 nan 8.300 nan 0.000 0.648 160 W N 3.034 124.014 121.300 -0.532 0.000 3.042 160 W HA 0.638 5.297 4.660 -0.001 0.000 0.342 160 W C 0.349 176.573 176.519 -0.492 0.000 1.240 160 W CA -1.334 55.657 57.345 -0.590 0.000 1.166 160 W CB 1.073 29.974 29.460 -0.930 0.000 1.469 160 W HN 1.107 nan 8.180 nan 0.000 0.579 161 G N 0.560 109.296 108.800 -0.106 0.000 2.176 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 161 G C -0.259 174.482 174.900 -0.266 0.000 0.979 161 G CA 0.322 45.356 45.100 -0.110 0.000 0.641 161 G HN 0.906 nan 8.290 nan 0.000 0.530 162 F N -0.117 119.630 119.950 -0.337 0.000 2.403 162 F HA 0.734 5.261 4.527 0.000 0.000 0.320 162 F C 0.878 176.627 175.800 -0.085 0.000 1.176 162 F CA -1.769 56.086 58.000 -0.241 0.000 1.206 162 F CB 0.454 39.280 39.000 -0.290 0.000 1.235 162 F HN 0.148 nan 8.300 nan 0.000 0.565 163 L N 2.633 123.953 121.223 0.162 0.000 2.525 163 L HA 0.213 4.553 4.340 -0.000 0.000 0.278 163 L C -0.346 176.601 176.870 0.127 0.000 1.218 163 L CA 0.230 55.129 54.840 0.100 0.000 0.878 163 L CB 0.190 42.320 42.059 0.117 0.000 1.127 163 L HN 0.756 nan 8.230 nan 0.000 0.492 164 R N 3.954 124.477 120.500 0.039 0.000 2.532 164 R HA 0.458 4.798 4.340 -0.000 0.000 0.297 164 R C -1.434 174.906 176.300 0.068 0.000 0.984 164 R CA -0.804 55.327 56.100 0.052 0.000 0.884 164 R CB 1.690 31.963 30.300 -0.045 0.000 1.182 164 R HN 0.745 nan 8.270 nan 0.000 0.442 165 D N 0.333 120.797 120.400 0.107 0.000 3.158 165 D HA -0.028 4.612 4.640 -0.000 0.000 0.314 165 D C 0.559 176.906 176.300 0.077 0.000 1.308 165 D CA -0.673 53.387 54.000 0.101 0.000 1.001 165 D CB 0.069 40.957 40.800 0.148 0.000 1.389 165 D HN 0.375 nan 8.370 nan 0.000 0.595 166 E N -0.544 119.669 120.200 0.023 0.000 2.478 166 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 166 E C 0.653 177.104 176.600 -0.249 0.000 1.046 166 E CA 0.802 57.116 56.400 -0.143 0.000 0.870 166 E CB -0.450 29.102 29.700 -0.247 0.000 0.818 166 E HN 0.556 nan 8.360 nan 0.000 0.527 167 Y N 1.473 121.797 120.300 0.040 0.000 2.457 167 Y HA 0.167 4.717 4.550 -0.000 0.000 0.263 167 Y C 0.657 176.590 175.900 0.055 0.000 1.164 167 Y CA 0.236 58.361 58.100 0.042 0.000 1.274 167 Y CB 0.717 39.201 38.460 0.041 0.000 1.097 167 Y HN -0.152 nan 8.280 nan 0.000 0.523 168 T N 0.073 114.735 114.554 0.180 0.000 2.771 168 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 168 T C 1.125 175.900 174.700 0.124 0.000 0.954 168 T CA 0.158 62.363 62.100 0.175 0.000 1.045 168 T CB 1.262 70.253 68.868 0.206 0.000 0.917 168 T HN 0.369 nan 8.240 nan 0.000 0.484 169 T N 0.387 115.013 114.554 0.120 0.000 2.954 169 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 169 T C 0.639 175.399 174.700 0.101 0.000 0.983 169 T CA -0.475 61.675 62.100 0.084 0.000 0.941 169 T CB -0.160 68.733 68.868 0.042 0.000 1.141 169 T HN 0.310 nan 8.240 nan 0.000 0.500 170 L N 3.376 124.680 121.223 0.135 0.000 2.601 170 L HA 0.214 4.554 4.340 -0.000 0.000 0.277 170 L C 0.042 177.081 176.870 0.280 0.000 1.219 170 L CA 0.222 55.154 54.840 0.154 0.000 0.915 170 L CB -0.037 42.079 42.059 0.094 0.000 1.160 170 L HN 0.151 nan 8.230 nan 0.000 0.494 171 K N 5.243 125.758 120.400 0.192 0.000 2.298 171 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 171 K C -0.119 176.646 176.600 0.275 0.000 1.032 171 K CA -0.430 55.976 56.287 0.198 0.000 0.958 171 K CB 0.491 33.073 32.500 0.137 0.000 0.978 171 K HN 0.613 nan 8.250 nan 0.000 0.472 172 E N 1.173 121.485 120.200 0.187 0.000 2.442 172 E HA -0.035 4.315 4.350 -0.000 0.000 0.262 172 E C -0.144 176.425 176.600 -0.052 0.000 1.004 172 E CA 0.536 56.949 56.400 0.021 0.000 0.928 172 E CB 0.821 30.359 29.700 -0.270 0.000 0.937 172 E HN 0.356 nan 8.360 nan 0.000 0.446 173 T N 1.984 116.434 114.554 -0.173 0.000 2.912 173 T HA 0.264 4.614 4.350 -0.000 0.000 0.299 173 T C -0.579 174.027 174.700 -0.158 0.000 1.052 173 T CA -0.665 61.435 62.100 -0.000 0.000 0.996 173 T CB 0.618 69.591 68.868 0.176 0.000 1.070 173 T HN 0.561 nan 8.240 nan 0.000 0.465 174 W N 1.926 123.361 121.300 0.225 0.000 3.127 174 W HA 0.293 4.953 4.660 -0.000 0.000 0.344 174 W C 0.064 176.688 176.519 0.174 0.000 1.151 174 W CA -0.307 57.167 57.345 0.215 0.000 1.765 174 W CB 0.595 30.091 29.460 0.059 0.000 1.085 174 W HN 0.591 nan 8.180 nan 0.000 0.596 175 D N 0.737 121.325 120.400 0.314 0.000 2.591 175 D HA 0.188 4.827 4.640 -0.000 0.000 0.222 175 D C -0.579 175.839 176.300 0.197 0.000 1.360 175 D CA -0.075 54.059 54.000 0.222 0.000 0.967 175 D CB 1.069 41.994 40.800 0.208 0.000 1.456 175 D HN 0.018 nan 8.370 nan 0.000 0.588 176 R N 2.159 122.744 120.500 0.142 0.000 2.781 176 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 176 R C -0.681 175.632 176.300 0.021 0.000 1.025 176 R CA -0.976 55.204 56.100 0.133 0.000 0.914 176 R CB 0.847 31.243 30.300 0.160 0.000 1.236 176 R HN 0.179 nan 8.270 nan 0.000 0.465 177 I N 1.394 121.937 120.570 -0.046 0.000 2.519 177 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 177 I C -0.517 175.552 176.117 -0.081 0.000 1.047 177 I CA -0.739 60.455 61.300 -0.176 0.000 1.381 177 I CB 1.222 38.969 38.000 -0.421 0.000 1.417 177 I HN 0.395 nan 8.210 nan 0.000 0.540 178 L N 6.306 127.476 121.223 -0.088 0.000 2.376 178 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 178 L C -0.623 176.299 176.870 0.087 0.000 0.987 178 L CA 0.246 55.088 54.840 0.003 0.000 0.828 178 L CB 1.691 43.744 42.059 -0.010 0.000 1.249 178 L HN 0.569 nan 8.230 nan 0.000 0.409 179 S N 3.153 118.889 115.700 0.059 0.000 2.541 179 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 179 S C -0.838 173.775 174.600 0.023 0.000 1.112 179 S CA -0.104 58.125 58.200 0.049 0.000 0.925 179 S CB 1.585 64.783 63.200 -0.004 0.000 1.067 179 S HN 0.935 nan 8.310 nan 0.000 0.479 180 T N 1.602 116.126 114.554 -0.050 0.000 2.762 180 T HA 0.496 4.846 4.350 -0.000 0.000 0.301 180 T C -2.399 172.245 174.700 -0.095 0.000 1.299 180 T CA -0.605 61.457 62.100 -0.064 0.000 1.005 180 T CB 1.473 70.315 68.868 -0.043 0.000 1.377 180 T HN 0.591 nan 8.240 nan 0.000 0.504 181 D N 2.099 122.462 120.400 -0.061 0.000 2.440 181 D HA 0.428 5.068 4.640 -0.000 0.000 0.239 181 D C -0.298 175.988 176.300 -0.023 0.000 1.084 181 D CA -0.139 53.832 54.000 -0.049 0.000 0.843 181 D CB 1.718 42.500 40.800 -0.030 0.000 1.097 181 D HN 0.313 nan 8.370 nan 0.000 0.531 182 V N 2.500 122.399 119.914 -0.024 0.000 2.508 182 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 182 V C 0.400 176.518 176.094 0.039 0.000 1.041 182 V CA -0.044 62.280 62.300 0.039 0.000 1.016 182 V CB 1.256 33.109 31.823 0.050 0.000 0.984 182 V HN 0.419 nan 8.190 nan 0.000 0.478 183 D N 4.327 124.753 120.400 0.044 0.000 2.461 183 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 183 D C -0.454 175.787 176.300 -0.098 0.000 1.094 183 D CA -0.164 53.831 54.000 -0.010 0.000 0.868 183 D CB 1.657 42.449 40.800 -0.012 0.000 1.062 183 D HN 0.670 nan 8.370 nan 0.000 0.530 184 A N 2.916 125.645 122.820 -0.150 0.000 2.330 184 A HA 0.686 5.006 4.320 -0.000 0.000 0.313 184 A C -0.388 177.105 177.584 -0.150 0.000 1.124 184 A CA -0.558 51.248 52.037 -0.385 0.000 0.774 184 A CB 1.401 20.139 19.000 -0.436 0.000 1.198 184 A HN 0.360 nan 8.150 nan 0.000 0.465 185 T N 2.739 117.183 114.554 -0.184 0.000 2.840 185 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 185 T C -0.920 173.771 174.700 -0.015 0.000 0.991 185 T CA -0.056 61.923 62.100 -0.203 0.000 0.964 185 T CB 0.385 69.141 68.868 -0.187 0.000 0.954 185 T HN 0.700 nan 8.240 nan 0.000 0.438 186 W N 2.533 123.749 121.300 -0.139 0.000 2.529 186 W HA 0.746 5.406 4.660 -0.000 0.000 0.321 186 W C -0.259 176.122 176.519 -0.231 0.000 1.047 186 W CA -1.250 55.958 57.345 -0.229 0.000 1.216 186 W CB 0.676 29.943 29.460 -0.321 0.000 1.357 186 W HN 0.453 nan 8.180 nan 0.000 0.489 187 Q N 3.126 122.868 119.800 -0.096 0.000 2.314 187 Q HA 0.374 4.714 4.340 -0.000 0.000 0.259 187 Q C -1.345 174.602 176.000 -0.088 0.000 0.951 187 Q CA -0.455 55.309 55.803 -0.064 0.000 0.909 187 Q CB 0.752 29.475 28.738 -0.024 0.000 1.236 187 Q HN 0.584 nan 8.270 nan 0.000 0.444 188 W N 3.374 124.713 121.300 0.065 0.000 2.251 188 W HA 0.314 4.974 4.660 0.000 0.000 0.329 188 W C 0.469 176.876 176.519 -0.187 0.000 1.234 188 W CA -0.487 56.867 57.345 0.016 0.000 1.228 188 W CB 0.689 30.258 29.460 0.180 0.000 1.135 188 W HN 0.529 nan 8.180 nan 0.000 0.576 189 K N 3.474 123.855 120.400 -0.033 0.000 2.518 189 K HA -0.171 4.149 4.320 -0.000 0.000 0.276 189 K C 0.624 176.954 176.600 -0.450 0.000 0.974 189 K CA -0.209 55.964 56.287 -0.190 0.000 0.986 189 K CB 0.314 32.721 32.500 -0.154 0.000 0.901 189 K HN 0.600 nan 8.250 nan 0.000 0.497 190 N N 2.774 121.319 118.700 -0.257 0.000 2.356 190 N HA -0.077 4.663 4.740 -0.000 0.000 0.252 190 N C -1.197 174.133 175.510 -0.299 0.000 1.241 190 N CA 0.457 53.380 53.050 -0.210 0.000 0.861 190 N CB 0.189 38.641 38.487 -0.059 0.000 1.075 190 N HN 0.242 nan 8.380 nan 0.000 0.461 191 F N 0.543 120.560 119.950 0.111 0.000 2.480 191 F HA 0.200 4.726 4.527 -0.000 0.000 0.329 191 F C 1.684 177.523 175.800 0.066 0.000 1.091 191 F CA -0.856 57.206 58.000 0.104 0.000 0.972 191 F CB 1.732 40.799 39.000 0.110 0.000 1.150 191 F HN 0.501 nan 8.300 nan 0.000 0.467 192 S N 0.180 116.034 115.700 0.256 0.000 2.481 192 S HA 0.469 4.939 4.470 -0.000 0.000 0.231 192 S C 0.779 175.441 174.600 0.105 0.000 0.996 192 S CA 0.479 58.762 58.200 0.138 0.000 0.942 192 S CB -0.313 62.948 63.200 0.103 0.000 0.768 192 S HN 1.076 nan 8.310 nan 0.000 0.520 193 G N 0.126 108.995 108.800 0.116 0.000 2.317 193 G HA2 0.352 4.312 3.960 -0.000 0.000 0.293 193 G HA3 0.352 4.312 3.960 -0.000 0.000 0.293 193 G C -0.292 174.619 174.900 0.019 0.000 1.287 193 G CA -0.285 44.847 45.100 0.055 0.000 0.850 193 G HN 0.125 nan 8.290 nan 0.000 0.515 194 L N 0.471 121.683 121.223 -0.020 0.000 2.083 194 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 194 L C 2.882 179.709 176.870 -0.072 0.000 1.083 194 L CA 2.962 57.767 54.840 -0.058 0.000 0.752 194 L CB -0.605 41.419 42.059 -0.059 0.000 0.899 194 L HN 0.776 nan 8.230 nan 0.000 0.433 195 Q N -0.731 119.037 119.800 -0.053 0.000 2.096 195 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 195 Q C 2.186 178.126 176.000 -0.100 0.000 0.982 195 Q CA 2.186 57.949 55.803 -0.067 0.000 0.850 195 Q CB -0.122 28.589 28.738 -0.044 0.000 0.901 195 Q HN 0.673 nan 8.270 nan 0.000 0.422 196 E N -0.865 119.292 120.200 -0.072 0.000 2.107 196 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 196 E C 1.969 178.409 176.600 -0.266 0.000 0.982 196 E CA 0.976 57.319 56.400 -0.096 0.000 0.809 196 E CB 0.228 29.997 29.700 0.115 0.000 0.756 196 E HN 0.247 nan 8.360 nan 0.000 0.459 197 V N 1.321 121.056 119.914 -0.298 0.000 2.295 197 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 197 V C 2.393 178.357 176.094 -0.216 0.000 1.049 197 V CA 2.018 64.047 62.300 -0.452 0.000 1.024 197 V CB -0.530 31.092 31.823 -0.334 0.000 0.648 197 V HN 0.265 nan 8.190 nan 0.000 0.447 198 R N 0.884 121.289 120.500 -0.158 0.000 2.117 198 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 198 R C 2.538 178.748 176.300 -0.150 0.000 1.143 198 R CA 1.809 57.843 56.100 -0.111 0.000 0.968 198 R CB -0.670 29.572 30.300 -0.096 0.000 0.863 198 R HN 0.717 nan 8.270 nan 0.000 0.444 199 S N 0.080 115.632 115.700 -0.246 0.000 2.442 199 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 199 S C 1.233 175.588 174.600 -0.408 0.000 1.007 199 S CA 0.888 58.893 58.200 -0.326 0.000 0.965 199 S CB -0.149 62.808 63.200 -0.405 0.000 0.773 199 S HN 0.382 nan 8.310 nan 0.000 0.504 200 H N 0.330 119.264 119.070 -0.226 0.000 2.505 200 H HA 0.429 4.985 4.556 -0.000 0.000 0.286 200 H C 1.672 176.710 175.328 -0.484 0.000 1.072 200 H CA -0.140 55.698 56.048 -0.350 0.000 1.141 200 H CB 0.057 29.526 29.762 -0.489 0.000 1.550 200 H HN 0.248 nan 8.280 nan 0.000 0.547 201 V N 1.878 121.711 119.914 -0.134 0.000 2.282 201 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 201 V C -0.360 175.724 176.094 -0.016 0.000 1.057 201 V CA 2.042 64.362 62.300 0.033 0.000 1.032 201 V CB -1.141 30.721 31.823 0.065 0.000 0.645 201 V HN 0.353 nan 8.190 nan 0.000 0.447 202 P HA -0.168 nan 4.420 nan 0.000 0.217 202 P C 1.447 178.746 177.300 -0.002 0.000 1.148 202 P CA 1.386 64.490 63.100 0.007 0.000 0.828 202 P CB -0.117 31.587 31.700 0.007 0.000 0.783 203 K N -2.000 118.321 120.400 -0.131 0.000 2.362 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 203 K C 1.645 178.287 176.600 0.070 0.000 1.046 203 K CA 0.989 57.241 56.287 -0.059 0.000 0.952 203 K CB -0.455 31.977 32.500 -0.113 0.000 0.753 203 K HN 0.175 nan 8.250 nan 0.000 0.466 204 F N 1.833 121.870 119.950 0.144 0.000 2.098 204 F HA -0.114 4.413 4.527 -0.000 0.000 0.294 204 F C 1.990 177.998 175.800 0.348 0.000 1.107 204 F CA 1.081 59.225 58.000 0.241 0.000 1.234 204 F CB -0.607 38.408 39.000 0.025 0.000 1.002 204 F HN -0.046 nan 8.300 nan 0.000 0.472 205 D N 0.206 120.848 120.400 0.402 0.000 2.178 205 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 205 D C 2.297 178.829 176.300 0.385 0.000 0.980 205 D CA 1.336 55.554 54.000 0.364 0.000 0.842 205 D CB -0.606 40.332 40.800 0.230 0.000 0.948 205 D HN 0.219 nan 8.370 nan 0.000 0.472 206 A N 0.113 123.096 122.820 0.270 0.000 1.902 206 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 206 A C 2.331 180.005 177.584 0.150 0.000 1.181 206 A CA 1.915 54.062 52.037 0.184 0.000 0.623 206 A CB -0.712 18.360 19.000 0.119 0.000 0.818 206 A HN 0.214 nan 8.150 nan 0.000 0.443 207 T N -2.045 112.639 114.554 0.217 0.000 2.942 207 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 207 T C 1.437 176.052 174.700 -0.142 0.000 1.062 207 T CA 1.104 63.221 62.100 0.029 0.000 1.139 207 T CB -0.267 68.698 68.868 0.161 0.000 0.883 207 T HN 0.756 nan 8.240 nan 0.000 0.468 208 W N 2.392 123.740 121.300 0.080 0.000 2.381 208 W HA 0.001 4.661 4.660 0.000 0.000 0.301 208 W C 2.445 178.944 176.519 -0.034 0.000 1.205 208 W CA 1.073 58.492 57.345 0.124 0.000 1.285 208 W CB -0.520 29.192 29.460 0.420 0.000 1.133 208 W HN 0.201 nan 8.180 nan 0.000 0.521 209 A N 0.084 122.927 122.820 0.038 0.000 1.883 209 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 209 A C 1.925 179.306 177.584 -0.338 0.000 1.186 209 A CA 2.596 54.483 52.037 -0.250 0.000 0.624 209 A CB -1.443 17.594 19.000 0.062 0.000 0.822 209 A HN 0.336 nan 8.150 nan 0.000 0.444 210 T N 0.189 114.594 114.554 -0.248 0.000 2.708 210 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 210 T C 2.234 176.723 174.700 -0.352 0.000 1.037 210 T CA 1.675 63.620 62.100 -0.258 0.000 1.146 210 T CB -0.478 68.255 68.868 -0.226 0.000 0.865 210 T HN 0.613 nan 8.240 nan 0.000 0.435 211 A N 1.507 124.003 122.820 -0.541 0.000 1.902 211 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 211 A C 2.294 179.653 177.584 -0.377 0.000 1.181 211 A CA 1.830 53.533 52.037 -0.558 0.000 0.623 211 A CB -0.588 17.757 19.000 -1.092 0.000 0.818 211 A HN 0.412 nan 8.150 nan 0.000 0.443 212 R N -0.192 120.000 120.500 -0.514 0.000 2.081 212 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 212 R C 2.294 178.436 176.300 -0.263 0.000 1.131 212 R CA 1.822 57.670 56.100 -0.419 0.000 0.960 212 R CB -0.282 29.598 30.300 -0.700 0.000 0.856 212 R HN 0.778 nan 8.270 nan 0.000 0.436 213 E N -0.181 119.859 120.200 -0.265 0.000 2.072 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 213 E C 1.797 178.331 176.600 -0.111 0.000 0.985 213 E CA 1.486 57.789 56.400 -0.162 0.000 0.801 213 E CB 0.027 29.640 29.700 -0.145 0.000 0.750 213 E HN 0.204 nan 8.360 nan 0.000 0.452 214 V N 1.143 120.983 119.914 -0.123 0.000 2.343 214 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 214 V C 2.419 178.489 176.094 -0.041 0.000 1.051 214 V CA 2.127 64.378 62.300 -0.082 0.000 1.036 214 V CB -0.729 31.036 31.823 -0.096 0.000 0.654 214 V HN 0.409 nan 8.190 nan 0.000 0.451 215 T N 0.452 114.988 114.554 -0.030 0.000 2.652 215 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 215 T C 1.873 176.594 174.700 0.035 0.000 1.039 215 T CA 1.683 63.802 62.100 0.031 0.000 1.153 215 T CB -0.292 68.616 68.868 0.067 0.000 0.863 215 T HN 0.296 nan 8.240 nan 0.000 0.428 216 L N 0.531 121.752 121.223 -0.003 0.000 2.056 216 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 216 L C 2.702 179.618 176.870 0.076 0.000 1.078 216 L CA 1.350 56.208 54.840 0.029 0.000 0.749 216 L CB -0.452 41.596 42.059 -0.019 0.000 0.901 216 L HN 0.222 nan 8.230 nan 0.000 0.433 217 K N -0.193 120.222 120.400 0.025 0.000 2.025 217 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 217 K C 2.009 178.622 176.600 0.023 0.000 1.049 217 K CA 1.782 58.080 56.287 0.018 0.000 0.933 217 K CB -0.017 32.476 32.500 -0.012 0.000 0.714 217 K HN 0.169 nan 8.250 nan 0.000 0.438 218 T N 0.891 115.455 114.554 0.017 0.000 2.746 218 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 218 T C 1.386 176.095 174.700 0.016 0.000 1.039 218 T CA 1.425 63.525 62.100 -0.000 0.000 1.142 218 T CB -0.368 68.486 68.868 -0.024 0.000 0.866 218 T HN 0.301 nan 8.240 nan 0.000 0.444 219 F N 2.188 122.099 119.950 -0.064 0.000 2.102 219 F HA 0.008 4.535 4.527 0.000 0.000 0.298 219 F C 2.466 178.239 175.800 -0.046 0.000 1.105 219 F CA 1.159 59.123 58.000 -0.060 0.000 1.239 219 F CB -0.588 38.379 39.000 -0.055 0.000 0.991 219 F HN 0.136 nan 8.300 nan 0.000 0.474 220 A N -0.329 122.527 122.820 0.061 0.000 1.930 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 220 A C 2.053 179.580 177.584 -0.096 0.000 1.175 220 A CA 1.899 53.920 52.037 -0.027 0.000 0.627 220 A CB -0.635 18.403 19.000 0.062 0.000 0.815 220 A HN 0.594 nan 8.150 nan 0.000 0.443 221 E N -0.825 119.334 120.200 -0.068 0.000 2.431 221 E HA 0.015 4.365 4.350 -0.000 0.000 0.200 221 E C -0.405 176.152 176.600 -0.072 0.000 0.995 221 E CA -0.177 56.188 56.400 -0.059 0.000 0.915 221 E CB 0.154 29.836 29.700 -0.031 0.000 0.930 221 E HN 0.500 nan 8.360 nan 0.000 0.496 222 D N 1.670 122.013 120.400 -0.095 0.000 2.401 222 D HA -0.043 4.597 4.640 -0.000 0.000 0.254 222 D C -0.169 176.072 176.300 -0.098 0.000 1.192 222 D CA 0.060 54.009 54.000 -0.084 0.000 0.885 222 D CB 0.368 41.117 40.800 -0.085 0.000 1.147 222 D HN -0.146 nan 8.370 nan 0.000 0.478 223 N N 3.085 121.755 118.700 -0.050 0.000 2.549 223 N HA -0.056 4.684 4.740 -0.000 0.000 0.267 223 N C -0.858 174.638 175.510 -0.024 0.000 1.182 223 N CA 0.020 53.053 53.050 -0.028 0.000 1.019 223 N CB -0.020 38.478 38.487 0.018 0.000 1.380 223 N HN 0.231 nan 8.380 nan 0.000 0.505 224 S N 2.224 117.886 115.700 -0.064 0.000 2.516 224 S HA 0.234 4.704 4.470 -0.000 0.000 0.282 224 S C 1.296 175.874 174.600 -0.036 0.000 1.286 224 S CA -0.206 57.956 58.200 -0.063 0.000 1.066 224 S CB 0.588 63.725 63.200 -0.105 0.000 0.884 224 S HN 0.548 nan 8.310 nan 0.000 0.491 225 A N 4.076 126.864 122.820 -0.054 0.000 2.123 225 A HA 0.391 4.711 4.320 -0.000 0.000 0.214 225 A C 0.810 178.373 177.584 -0.035 0.000 1.152 225 A CA 0.707 52.675 52.037 -0.114 0.000 0.728 225 A CB -0.400 18.498 19.000 -0.170 0.000 0.814 225 A HN 1.583 nan 8.150 nan 0.000 0.464 226 S N -4.015 111.693 115.700 0.013 0.000 2.686 226 S HA 0.232 4.702 4.470 -0.000 0.000 0.273 226 S C 0.324 174.902 174.600 -0.036 0.000 1.060 226 S CA -0.038 58.192 58.200 0.050 0.000 0.845 226 S CB 0.379 63.664 63.200 0.141 0.000 1.086 226 S HN 0.304 nan 8.310 nan 0.000 0.461 227 V N 1.663 121.526 119.914 -0.085 0.000 2.343 227 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 227 V C 2.732 178.800 176.094 -0.043 0.000 1.051 227 V CA 2.531 64.793 62.300 -0.063 0.000 1.036 227 V CB -1.283 30.490 31.823 -0.083 0.000 0.654 227 V HN 0.874 nan 8.190 nan 0.000 0.451 228 Q N 0.532 120.312 119.800 -0.034 0.000 2.045 228 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 228 Q C 2.355 178.355 176.000 -0.000 0.000 0.991 228 Q CA 2.349 58.147 55.803 -0.010 0.000 0.851 228 Q CB -0.778 27.956 28.738 -0.005 0.000 0.911 228 Q HN 0.652 nan 8.270 nan 0.000 0.418 229 A N -0.336 122.477 122.820 -0.012 0.000 1.930 229 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 229 A C 2.243 179.836 177.584 0.014 0.000 1.175 229 A CA 1.876 53.910 52.037 -0.006 0.000 0.627 229 A CB -0.835 18.145 19.000 -0.034 0.000 0.815 229 A HN 0.395 nan 8.150 nan 0.000 0.443 230 T N 0.747 115.286 114.554 -0.024 0.000 2.812 230 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 230 T C 1.996 176.635 174.700 -0.101 0.000 1.042 230 T CA 1.852 63.922 62.100 -0.050 0.000 1.140 230 T CB -0.404 68.430 68.868 -0.056 0.000 0.870 230 T HN 0.742 nan 8.240 nan 0.000 0.445 231 M N -0.178 119.340 119.600 -0.136 0.000 2.229 231 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 231 M C 2.184 178.342 176.300 -0.236 0.000 1.063 231 M CA 1.550 56.642 55.300 -0.346 0.000 1.114 231 M CB -0.832 31.581 32.600 -0.311 0.000 1.387 231 M HN 0.148 nan 8.290 nan 0.000 0.420 232 Y N 1.740 121.949 120.300 -0.152 0.000 2.181 232 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 232 Y C 2.033 177.884 175.900 -0.081 0.000 1.146 232 Y CA 1.832 59.883 58.100 -0.082 0.000 1.164 232 Y CB -0.135 38.296 38.460 -0.049 0.000 0.982 232 Y HN 0.216 nan 8.280 nan 0.000 0.515 233 K N -0.392 119.996 120.400 -0.020 0.000 2.103 233 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 233 K C 2.053 178.561 176.600 -0.154 0.000 1.048 233 K CA 1.982 58.219 56.287 -0.084 0.000 0.930 233 K CB -0.258 32.227 32.500 -0.024 0.000 0.716 233 K HN 0.415 nan 8.250 nan 0.000 0.444 234 M N 0.366 119.851 119.600 -0.191 0.000 2.086 234 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 234 M C 2.491 178.737 176.300 -0.088 0.000 1.067 234 M CA 1.699 56.897 55.300 -0.171 0.000 1.116 234 M CB -0.379 32.016 32.600 -0.343 0.000 1.348 234 M HN 0.210 nan 8.290 nan 0.000 0.407 235 A N 0.194 122.956 122.820 -0.097 0.000 1.902 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 235 A C 1.956 179.441 177.584 -0.164 0.000 1.181 235 A CA 1.689 53.724 52.037 -0.004 0.000 0.623 235 A CB -0.730 18.277 19.000 0.013 0.000 0.818 235 A HN 0.516 nan 8.150 nan 0.000 0.443 236 E N -0.318 119.682 120.200 -0.333 0.000 2.033 236 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 236 E C 2.334 178.830 176.600 -0.175 0.000 1.011 236 E CA 1.779 57.992 56.400 -0.312 0.000 0.815 236 E CB -0.290 29.195 29.700 -0.359 0.000 0.755 236 E HN 0.751 nan 8.360 nan 0.000 0.451 237 Q N 0.249 119.962 119.800 -0.146 0.000 2.061 237 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 237 Q C 2.360 178.289 176.000 -0.118 0.000 0.984 237 Q CA 1.282 57.018 55.803 -0.111 0.000 0.846 237 Q CB -0.219 28.462 28.738 -0.095 0.000 0.902 237 Q HN 0.328 nan 8.270 nan 0.000 0.421 238 I N 0.643 121.137 120.570 -0.125 0.000 2.208 238 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 238 I C 2.192 178.209 176.117 -0.166 0.000 1.097 238 I CA 1.082 62.282 61.300 -0.167 0.000 1.363 238 I CB -0.244 37.645 38.000 -0.184 0.000 1.051 238 I HN 0.209 nan 8.210 nan 0.000 0.413 239 L N 0.358 121.498 121.223 -0.138 0.000 2.042 239 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 239 L C 2.647 179.453 176.870 -0.107 0.000 1.076 239 L CA 1.422 56.188 54.840 -0.123 0.000 0.749 239 L CB -0.663 41.331 42.059 -0.109 0.000 0.893 239 L HN 0.270 nan 8.230 nan 0.000 0.432 240 A N -0.610 122.150 122.820 -0.100 0.000 2.168 240 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 240 A C 2.160 179.698 177.584 -0.076 0.000 1.152 240 A CA 0.784 52.775 52.037 -0.078 0.000 0.716 240 A CB -0.258 18.701 19.000 -0.068 0.000 0.794 240 A HN 0.353 nan 8.150 nan 0.000 0.465 241 R N -1.686 118.756 120.500 -0.097 0.000 2.365 241 R HA 0.130 4.470 4.340 -0.000 0.000 0.223 241 R C -0.081 176.164 176.300 -0.092 0.000 0.899 241 R CA 0.191 56.237 56.100 -0.090 0.000 1.059 241 R CB 0.427 30.664 30.300 -0.105 0.000 1.086 241 R HN 0.392 nan 8.270 nan 0.000 0.522 242 Q N 0.907 120.638 119.800 -0.115 0.000 2.444 242 Q HA 0.096 4.436 4.340 -0.000 0.000 0.251 242 Q C -0.103 175.837 176.000 -0.100 0.000 0.939 242 Q CA -0.118 55.622 55.803 -0.105 0.000 0.740 242 Q CB 1.565 30.204 28.738 -0.164 0.000 1.308 242 Q HN -0.022 nan 8.270 nan 0.000 0.461 243 Q N 3.912 123.681 119.800 -0.053 0.000 2.369 243 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 243 Q C 0.403 176.380 176.000 -0.037 0.000 0.963 243 Q CA 0.752 56.529 55.803 -0.043 0.000 0.894 243 Q CB 0.334 29.060 28.738 -0.020 0.000 0.965 243 Q HN 0.808 nan 8.270 nan 0.000 0.475 244 L N 0.916 122.131 121.223 -0.013 0.000 2.610 244 L HA 0.048 4.387 4.340 -0.000 0.000 0.232 244 L C 0.334 177.198 176.870 -0.010 0.000 1.149 244 L CA -0.207 54.664 54.840 0.053 0.000 0.872 244 L CB 0.171 42.355 42.059 0.209 0.000 0.992 244 L HN 0.164 nan 8.230 nan 0.000 0.447 245 I N -0.072 120.384 120.570 -0.191 0.000 2.472 245 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 245 I C 1.194 177.226 176.117 -0.142 0.000 1.016 245 I CA 0.383 61.511 61.300 -0.287 0.000 1.348 245 I CB 1.353 39.134 38.000 -0.365 0.000 1.417 245 I HN 0.142 nan 8.210 nan 0.000 0.521 246 E N 2.409 122.545 120.200 -0.108 0.000 2.244 246 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 246 E C 0.061 176.631 176.600 -0.051 0.000 0.939 246 E CA 0.556 56.918 56.400 -0.063 0.000 0.884 246 E CB 0.624 30.299 29.700 -0.043 0.000 0.850 246 E HN 0.810 nan 8.360 nan 0.000 0.481 247 T N -1.939 112.584 114.554 -0.052 0.000 2.883 247 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 247 T C -0.749 173.940 174.700 -0.019 0.000 1.158 247 T CA -0.883 61.200 62.100 -0.028 0.000 1.007 247 T CB 2.200 71.062 68.868 -0.010 0.000 1.186 247 T HN -0.175 nan 8.240 nan 0.000 0.499 248 V N 1.539 121.456 119.914 0.005 0.000 2.531 248 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 248 V C -0.581 175.543 176.094 0.050 0.000 1.034 248 V CA -0.758 61.562 62.300 0.034 0.000 0.865 248 V CB 1.610 33.463 31.823 0.050 0.000 0.995 248 V HN 1.000 nan 8.190 nan 0.000 0.424 249 E N 3.578 123.776 120.200 -0.003 0.000 2.199 249 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 249 E C -1.778 174.778 176.600 -0.073 0.000 0.899 249 E CA -0.620 55.788 56.400 0.013 0.000 0.772 249 E CB 2.473 32.163 29.700 -0.018 0.000 1.155 249 E HN 0.617 nan 8.360 nan 0.000 0.408 250 Y N 0.601 120.922 120.300 0.035 0.000 2.429 250 Y HA 0.364 4.913 4.550 -0.000 0.000 0.342 250 Y C 0.026 175.938 175.900 0.019 0.000 1.004 250 Y CA -0.635 57.485 58.100 0.032 0.000 1.075 250 Y CB 2.422 40.902 38.460 0.032 0.000 1.214 250 Y HN 0.359 nan 8.280 nan 0.000 0.455 251 S N 4.653 120.442 115.700 0.149 0.000 2.756 251 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 251 S C -1.651 173.002 174.600 0.088 0.000 1.135 251 S CA -0.537 57.715 58.200 0.087 0.000 1.066 251 S CB -0.002 63.217 63.200 0.032 0.000 1.008 251 S HN 0.611 nan 8.310 nan 0.000 0.482 252 L N 6.925 128.190 121.223 0.070 0.000 2.372 252 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 252 L C -2.329 174.538 176.870 -0.006 0.000 0.988 252 L CA -2.113 52.753 54.840 0.044 0.000 0.833 252 L CB 2.539 44.629 42.059 0.052 0.000 1.236 252 L HN 0.475 nan 8.230 nan 0.000 0.410 253 P HA 0.080 nan 4.420 nan 0.000 0.278 253 P C -1.028 176.206 177.300 -0.109 0.000 1.238 253 P CA -0.505 62.555 63.100 -0.067 0.000 0.794 253 P CB 1.165 32.826 31.700 -0.064 0.000 0.955 254 N N 2.529 121.113 118.700 -0.193 0.000 2.469 254 N HA 0.081 4.821 4.740 -0.000 0.000 0.239 254 N C -0.519 174.665 175.510 -0.544 0.000 1.053 254 N CA -0.142 52.720 53.050 -0.312 0.000 0.937 254 N CB -0.080 38.223 38.487 -0.307 0.000 1.163 254 N HN 0.164 nan 8.380 nan 0.000 0.509 255 K N 3.763 124.006 120.400 -0.261 0.000 2.171 255 K HA 0.121 4.441 4.320 -0.000 0.000 0.274 255 K C -0.238 176.327 176.600 -0.058 0.000 1.110 255 K CA -0.472 55.711 56.287 -0.173 0.000 0.952 255 K CB 0.224 32.721 32.500 -0.005 0.000 1.309 255 K HN 0.496 nan 8.250 nan 0.000 0.414 256 H N 1.855 120.938 119.070 0.023 0.000 2.815 256 H HA 0.021 4.577 4.556 -0.000 0.000 0.350 256 H C -0.513 174.812 175.328 -0.005 0.000 1.080 256 H CA 0.375 56.473 56.048 0.083 0.000 1.433 256 H CB 0.356 30.137 29.762 0.031 0.000 1.432 256 H HN 0.348 nan 8.280 nan 0.000 0.592 257 Y N 2.162 122.571 120.300 0.181 0.000 2.338 257 Y HA 0.169 4.719 4.550 -0.000 0.000 0.328 257 Y C -0.409 175.793 175.900 0.504 0.000 0.965 257 Y CA -0.696 57.515 58.100 0.185 0.000 1.208 257 Y CB 0.548 39.024 38.460 0.027 0.000 1.132 257 Y HN 0.378 nan 8.280 nan 0.000 0.469 258 F N 2.075 122.238 119.950 0.355 0.000 2.385 258 F HA 0.313 4.840 4.527 -0.000 0.000 0.336 258 F C 0.881 176.882 175.800 0.335 0.000 1.100 258 F CA -1.748 56.431 58.000 0.299 0.000 1.116 258 F CB 0.854 39.941 39.000 0.146 0.000 1.166 258 F HN 0.462 nan 8.300 nan 0.000 0.511 259 E N 2.818 123.224 120.200 0.343 0.000 2.418 259 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 259 E C -0.650 175.948 176.600 -0.004 0.000 1.070 259 E CA 0.144 56.488 56.400 -0.093 0.000 0.931 259 E CB 0.907 30.538 29.700 -0.115 0.000 0.954 259 E HN 0.367 nan 8.360 nan 0.000 0.439 260 I N 2.002 122.514 120.570 -0.096 0.000 2.382 260 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 260 I C -0.247 175.882 176.117 0.020 0.000 1.007 260 I CA -0.777 60.535 61.300 0.020 0.000 1.142 260 I CB 1.314 39.343 38.000 0.047 0.000 1.289 260 I HN 0.330 nan 8.210 nan 0.000 0.453 261 D N 7.276 127.727 120.400 0.085 0.000 2.339 261 D HA 0.179 4.819 4.640 -0.000 0.000 0.256 261 D C 0.273 176.689 176.300 0.194 0.000 1.214 261 D CA 0.258 54.324 54.000 0.110 0.000 0.877 261 D CB 1.099 41.979 40.800 0.134 0.000 1.111 261 D HN 0.478 nan 8.370 nan 0.000 0.478 262 L N 2.967 124.196 121.223 0.011 0.000 2.910 262 L HA 0.044 4.384 4.340 -0.000 0.000 0.252 262 L C 2.064 178.683 176.870 -0.419 0.000 1.195 262 L CA -0.157 54.520 54.840 -0.271 0.000 1.003 262 L CB 0.104 42.014 42.059 -0.248 0.000 1.328 262 L HN 0.314 nan 8.230 nan 0.000 0.540 263 S N -0.039 115.597 115.700 -0.107 0.000 2.447 263 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 263 S C 1.718 176.283 174.600 -0.058 0.000 1.006 263 S CA 0.364 58.523 58.200 -0.068 0.000 0.957 263 S CB -0.480 62.734 63.200 0.023 0.000 0.773 263 S HN 0.719 nan 8.310 nan 0.000 0.507 264 W N 1.663 122.993 121.300 0.049 0.000 2.525 264 W HA 0.138 4.798 4.660 -0.000 0.000 0.259 264 W C 0.537 177.105 176.519 0.081 0.000 1.253 264 W CA 0.419 57.795 57.345 0.051 0.000 1.262 264 W CB -1.015 28.475 29.460 0.050 0.000 1.122 264 W HN 0.450 nan 8.180 nan 0.000 0.607 265 H N 1.857 120.431 119.070 -0.828 0.000 2.661 265 H HA 0.253 4.809 4.556 -0.000 0.000 0.290 265 H C 0.508 175.621 175.328 -0.358 0.000 1.082 265 H CA -0.605 55.012 56.048 -0.718 0.000 1.234 265 H CB 0.108 29.144 29.762 -1.210 0.000 1.387 265 H HN -0.032 nan 8.280 nan 0.000 0.476 266 K N 3.703 123.813 120.400 -0.483 0.000 3.012 266 K HA -0.238 4.082 4.320 -0.000 0.000 0.259 266 K C 0.929 177.417 176.600 -0.187 0.000 0.989 266 K CA 0.807 56.896 56.287 -0.330 0.000 0.728 266 K CB -1.452 30.812 32.500 -0.392 0.000 1.260 266 K HN 1.113 nan 8.250 nan 0.000 0.480 267 G N 0.091 108.803 108.800 -0.146 0.000 2.203 267 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 267 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 267 G C 0.202 175.047 174.900 -0.092 0.000 1.012 267 G CA 0.380 45.425 45.100 -0.091 0.000 0.749 267 G HN 0.333 nan 8.290 nan 0.000 0.512 268 L N 0.079 121.226 121.223 -0.127 0.000 2.525 268 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 268 L C 0.511 177.334 176.870 -0.078 0.000 1.218 268 L CA 0.192 54.974 54.840 -0.098 0.000 0.878 268 L CB 0.544 42.535 42.059 -0.114 0.000 1.127 268 L HN 0.157 nan 8.230 nan 0.000 0.492 269 Q N 3.607 123.375 119.800 -0.053 0.000 2.398 269 Q HA 0.177 4.517 4.340 -0.000 0.000 0.251 269 Q C -0.335 175.641 176.000 -0.039 0.000 0.999 269 Q CA 0.006 55.787 55.803 -0.038 0.000 0.874 269 Q CB 1.091 29.815 28.738 -0.024 0.000 1.215 269 Q HN 0.428 nan 8.270 nan 0.000 0.470 270 N N 0.980 119.649 118.700 -0.051 0.000 2.305 270 N HA 0.037 4.777 4.740 -0.000 0.000 0.248 270 N C -1.076 174.371 175.510 -0.105 0.000 1.290 270 N CA 0.071 53.075 53.050 -0.076 0.000 0.873 270 N CB 0.860 39.294 38.487 -0.089 0.000 1.261 270 N HN 0.464 nan 8.380 nan 0.000 0.504 271 T N -4.355 110.165 114.554 -0.057 0.000 2.930 271 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 271 T C 1.032 175.733 174.700 0.003 0.000 1.052 271 T CA -0.191 61.882 62.100 -0.046 0.000 1.017 271 T CB 1.606 70.466 68.868 -0.013 0.000 1.137 271 T HN 0.162 nan 8.240 nan 0.000 0.511 272 G N 1.996 110.820 108.800 0.040 0.000 2.660 272 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.321 272 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.321 272 G C 0.702 175.655 174.900 0.087 0.000 1.246 272 G CA 0.815 45.964 45.100 0.082 0.000 1.000 272 G HN 0.884 nan 8.290 nan 0.000 0.550 273 K N 1.404 121.844 120.400 0.068 0.000 2.439 273 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 273 K C 1.946 178.581 176.600 0.059 0.000 1.041 273 K CA 1.340 57.668 56.287 0.068 0.000 0.970 273 K CB -0.238 32.290 32.500 0.046 0.000 0.773 273 K HN 0.527 nan 8.250 nan 0.000 0.479 274 N N 0.142 118.865 118.700 0.039 0.000 2.280 274 N HA 0.116 4.856 4.740 -0.000 0.000 0.192 274 N C -0.530 174.989 175.510 0.014 0.000 1.109 274 N CA -0.174 52.890 53.050 0.023 0.000 0.855 274 N CB 0.590 39.079 38.487 0.004 0.000 0.974 274 N HN 0.044 nan 8.380 nan 0.000 0.482 275 A N 0.928 123.759 122.820 0.019 0.000 2.491 275 A HA 0.111 4.431 4.320 -0.000 0.000 0.261 275 A C 0.636 178.273 177.584 0.088 0.000 1.101 275 A CA 0.169 52.165 52.037 -0.068 0.000 0.772 275 A CB 0.318 19.221 19.000 -0.163 0.000 1.043 275 A HN 0.309 nan 8.150 nan 0.000 0.501 276 E N 1.549 121.770 120.200 0.034 0.000 2.444 276 E HA 0.135 4.485 4.350 -0.000 0.000 0.203 276 E C -0.544 176.210 176.600 0.256 0.000 0.847 276 E CA 0.141 56.643 56.400 0.169 0.000 1.142 276 E CB 0.644 30.400 29.700 0.094 0.000 1.125 276 E HN 0.484 nan 8.360 nan 0.000 0.521 277 V N 2.459 122.425 119.914 0.086 0.000 2.394 277 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 277 V C -0.866 175.277 176.094 0.081 0.000 1.031 277 V CA -0.326 62.065 62.300 0.153 0.000 0.881 277 V CB 0.637 32.505 31.823 0.075 0.000 0.982 277 V HN 0.041 nan 8.190 nan 0.000 0.451 278 F N 1.824 121.857 119.950 0.138 0.000 2.611 278 F HA 0.789 5.316 4.527 -0.000 0.000 0.324 278 F C 0.358 176.243 175.800 0.142 0.000 1.061 278 F CA -1.010 57.096 58.000 0.177 0.000 0.954 278 F CB 1.899 41.054 39.000 0.258 0.000 1.301 278 F HN 0.464 nan 8.300 nan 0.000 0.482 279 A N 2.757 125.770 122.820 0.322 0.000 2.280 279 A HA 0.680 4.999 4.320 -0.000 0.000 0.320 279 A C -2.746 174.810 177.584 -0.046 0.000 1.366 279 A CA -1.696 50.418 52.037 0.128 0.000 0.938 279 A CB -0.297 18.768 19.000 0.109 0.000 1.157 279 A HN 0.325 nan 8.150 nan 0.000 0.536 280 P HA 0.148 nan 4.420 nan 0.000 0.271 280 P C -0.728 176.291 177.300 -0.469 0.000 1.220 280 P CA 0.132 62.794 63.100 -0.729 0.000 0.768 280 P CB 0.622 31.869 31.700 -0.755 0.000 0.848 281 Q N 1.852 121.340 119.800 -0.520 0.000 2.331 281 Q HA 0.219 4.559 4.340 -0.000 0.000 0.257 281 Q C 0.849 176.685 176.000 -0.273 0.000 0.957 281 Q CA -0.111 55.444 55.803 -0.413 0.000 0.923 281 Q CB 1.309 29.682 28.738 -0.609 0.000 1.212 281 Q HN 0.383 nan 8.270 nan 0.000 0.443 282 S N 2.011 117.598 115.700 -0.188 0.000 2.406 282 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 282 S C 0.295 174.839 174.600 -0.094 0.000 1.020 282 S CA 1.347 59.471 58.200 -0.127 0.000 0.965 282 S CB 0.089 63.235 63.200 -0.091 0.000 0.798 282 S HN 0.804 nan 8.310 nan 0.000 0.488 283 D N -0.683 119.666 120.400 -0.084 0.000 2.654 283 D HA 0.471 5.110 4.640 -0.000 0.000 0.231 283 D C -2.991 173.291 176.300 -0.031 0.000 1.239 283 D CA -1.483 52.493 54.000 -0.041 0.000 0.790 283 D CB 0.552 41.336 40.800 -0.026 0.000 1.480 283 D HN -0.089 nan 8.370 nan 0.000 0.442 284 P HA 0.347 nan 4.420 nan 0.000 0.297 284 P C -1.028 176.328 177.300 0.094 0.000 1.303 284 P CA -0.624 62.501 63.100 0.041 0.000 0.753 284 P CB 0.323 32.056 31.700 0.055 0.000 1.281 285 N N -2.340 116.413 118.700 0.088 0.000 2.371 285 N HA 0.267 5.007 4.740 -0.000 0.000 0.280 285 N C -0.247 175.309 175.510 0.078 0.000 1.084 285 N CA -0.660 52.427 53.050 0.061 0.000 0.892 285 N CB 1.418 39.855 38.487 -0.083 0.000 1.653 285 N HN 0.497 nan 8.380 nan 0.000 0.480 286 G N 0.343 109.224 108.800 0.135 0.000 2.554 286 G HA2 0.365 4.325 3.960 -0.000 0.000 0.238 286 G HA3 0.365 4.325 3.960 -0.000 0.000 0.238 286 G C -0.684 174.195 174.900 -0.034 0.000 1.259 286 G CA -0.186 44.943 45.100 0.048 0.000 0.843 286 G HN 0.528 nan 8.290 nan 0.000 0.582 287 L N 2.550 123.760 121.223 -0.022 0.000 2.406 287 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 287 L C -1.129 175.731 176.870 -0.017 0.000 0.980 287 L CA -0.916 53.910 54.840 -0.023 0.000 0.831 287 L CB 1.714 43.766 42.059 -0.012 0.000 1.253 287 L HN 0.316 nan 8.230 nan 0.000 0.406 288 I N 4.469 125.031 120.570 -0.013 0.000 2.436 288 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 288 I C -0.325 175.808 176.117 0.028 0.000 1.010 288 I CA -0.627 60.670 61.300 -0.004 0.000 1.098 288 I CB 1.523 39.509 38.000 -0.024 0.000 1.266 288 I HN 0.610 nan 8.210 nan 0.000 0.434 289 K N 4.287 124.708 120.400 0.035 0.000 2.435 289 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 289 K C -1.347 175.296 176.600 0.071 0.000 0.954 289 K CA -0.589 55.734 56.287 0.059 0.000 0.820 289 K CB 3.017 35.542 32.500 0.041 0.000 1.292 289 K HN 0.695 nan 8.250 nan 0.000 0.436 290 C N 0.658 120.021 119.300 0.104 0.000 3.284 290 C HA 0.554 5.014 4.460 -0.000 0.000 0.338 290 C C -1.443 173.620 174.990 0.122 0.000 1.237 290 C CA -0.174 58.910 59.018 0.110 0.000 1.276 290 C CB 1.676 29.495 27.740 0.132 0.000 1.601 290 C HN 0.849 nan 8.230 nan 0.000 0.494 291 T N 3.763 118.377 114.554 0.099 0.000 2.809 291 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 291 T C -0.739 174.018 174.700 0.094 0.000 0.992 291 T CA -0.327 61.822 62.100 0.082 0.000 0.957 291 T CB 1.319 70.216 68.868 0.048 0.000 0.942 291 T HN 0.667 nan 8.240 nan 0.000 0.439 292 V N 2.812 122.777 119.914 0.086 0.000 2.459 292 V HA 0.875 4.995 4.120 -0.000 0.000 0.295 292 V C 0.666 176.776 176.094 0.026 0.000 1.029 292 V CA -0.432 61.913 62.300 0.074 0.000 0.874 292 V CB 1.697 33.523 31.823 0.004 0.000 0.985 292 V HN 1.023 nan 8.190 nan 0.000 0.438 293 G N 3.952 112.771 108.800 0.033 0.000 3.262 293 G HA2 0.581 4.541 3.960 -0.000 0.000 0.229 293 G HA3 0.581 4.541 3.960 -0.000 0.000 0.229 293 G C -0.864 174.038 174.900 0.003 0.000 1.280 293 G CA -1.040 44.064 45.100 0.007 0.000 0.951 293 G HN 0.552 nan 8.290 nan 0.000 0.589 294 R N 0.721 121.220 120.500 -0.002 0.000 2.265 294 R HA 0.434 4.774 4.340 -0.000 0.000 0.319 294 R C 0.593 176.900 176.300 0.011 0.000 1.006 294 R CA -0.267 55.831 56.100 -0.002 0.000 0.880 294 R CB 1.518 31.810 30.300 -0.013 0.000 1.077 294 R HN 0.668 nan 8.270 nan 0.000 0.454 295 S N 0.000 115.711 115.700 0.018 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.024 0.000 1.107 295 S CB 0.000 63.218 63.200 0.029 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517