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 3mh4_1_A DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTVNTP RMPRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ QQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSXX XXXXXXNFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGELGIMGT ELNSELAKAM KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT MPVGSKLTLG LLRDGKQVNV NLE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 12 M N 2.442 122.036 119.600 -0.010 0.000 2.238 12 M HA 0.400 4.880 4.480 -0.001 0.000 0.347 12 M C -1.990 174.299 176.300 -0.017 0.000 1.173 12 M CA -1.365 53.927 55.300 -0.013 0.000 1.147 12 M CB -0.003 32.591 32.600 -0.011 0.000 1.547 12 M HN 0.315 nan 8.290 nan 0.000 0.455 13 P HA 0.190 nan 4.420 nan 0.000 0.271 13 P C -1.085 176.196 177.300 -0.032 0.000 1.216 13 P CA -0.283 62.798 63.100 -0.032 0.000 0.771 13 P CB 0.805 32.478 31.700 -0.044 0.000 0.864 14 S N 1.535 117.216 115.700 -0.032 0.000 2.570 14 S HA 0.338 4.808 4.470 -0.001 0.000 0.270 14 S C 0.351 174.933 174.600 -0.030 0.000 1.149 14 S CA -0.791 57.392 58.200 -0.028 0.000 0.837 14 S CB 0.675 63.865 63.200 -0.017 0.000 1.124 14 S HN 0.206 nan 8.310 nan 0.000 0.465 15 L N 2.579 123.786 121.223 -0.026 0.000 2.492 15 L HA 0.238 4.578 4.340 -0.001 0.000 0.223 15 L C 2.749 179.613 176.870 -0.011 0.000 1.132 15 L CA 0.891 55.718 54.840 -0.021 0.000 0.850 15 L CB -0.726 41.322 42.059 -0.017 0.000 0.966 15 L HN 0.855 nan 8.230 nan 0.000 0.454 16 A N 1.098 123.913 122.820 -0.008 0.000 1.873 16 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 16 A C -0.056 177.526 177.584 -0.003 0.000 1.193 16 A CA 1.719 53.755 52.037 -0.003 0.000 0.629 16 A CB -1.727 17.271 19.000 -0.002 0.000 0.826 16 A HN 0.232 nan 8.150 nan 0.000 0.447 17 P HA -0.270 nan 4.420 nan 0.000 0.212 17 P C 1.846 179.145 177.300 -0.003 0.000 1.174 17 P CA 2.372 65.469 63.100 -0.005 0.000 0.934 17 P CB -0.329 31.367 31.700 -0.008 0.000 0.791 18 M N -2.283 117.314 119.600 -0.005 0.000 2.229 18 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 18 M C 1.756 178.057 176.300 0.001 0.000 1.063 18 M CA 1.996 57.295 55.300 -0.002 0.000 1.114 18 M CB -1.797 30.802 32.600 -0.003 0.000 1.387 18 M HN -0.205 nan 8.290 nan 0.000 0.420 19 L N 1.039 122.262 121.223 0.001 0.000 2.131 19 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 19 L C 2.099 178.972 176.870 0.005 0.000 1.092 19 L CA 1.853 56.695 54.840 0.004 0.000 0.759 19 L CB -1.021 41.040 42.059 0.004 0.000 0.903 19 L HN 0.529 nan 8.230 nan 0.000 0.435 20 E N -1.215 118.987 120.200 0.004 0.000 2.347 20 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 20 E C 1.836 178.439 176.600 0.005 0.000 1.008 20 E CA 0.477 56.880 56.400 0.005 0.000 0.852 20 E CB 0.083 29.786 29.700 0.004 0.000 0.783 20 E HN 0.479 nan 8.360 nan 0.000 0.505 21 K N 0.090 120.492 120.400 0.004 0.000 2.262 21 K HA 0.024 4.344 4.320 -0.001 0.000 0.200 21 K C 1.836 178.438 176.600 0.004 0.000 1.049 21 K CA 0.344 56.633 56.287 0.003 0.000 0.979 21 K CB 0.569 33.071 32.500 0.002 0.000 0.773 21 K HN -0.056 nan 8.250 nan 0.000 0.474 22 V N 0.808 120.725 119.914 0.005 0.000 2.825 22 V HA -0.102 4.017 4.120 -0.001 0.000 0.246 22 V C 2.020 178.117 176.094 0.006 0.000 1.068 22 V CA 0.819 63.122 62.300 0.005 0.000 1.088 22 V CB -0.136 31.691 31.823 0.006 0.000 0.733 22 V HN 0.263 nan 8.190 nan 0.000 0.468 23 M N 0.014 119.618 119.600 0.007 0.000 2.144 23 M HA -0.102 4.377 4.480 -0.001 0.000 0.260 23 M C -0.029 176.277 176.300 0.010 0.000 1.067 23 M CA 1.859 57.164 55.300 0.009 0.000 1.095 23 M CB -2.413 30.194 32.600 0.011 0.000 1.365 23 M HN 0.243 nan 8.290 nan 0.000 0.406 24 P HA -0.092 nan 4.420 nan 0.000 0.215 24 P C 1.257 178.557 177.300 -0.000 0.000 1.157 24 P CA 1.498 64.603 63.100 0.008 0.000 0.874 24 P CB -0.188 31.515 31.700 0.005 0.000 0.790 25 S N -1.529 114.169 115.700 -0.003 0.000 2.603 25 S HA 0.055 4.524 4.470 -0.001 0.000 0.220 25 S C 0.863 175.459 174.600 -0.008 0.000 0.967 25 S CA 0.155 58.348 58.200 -0.010 0.000 0.920 25 S CB -0.475 62.721 63.200 -0.007 0.000 0.773 25 S HN -0.077 nan 8.310 nan 0.000 0.529 26 V N 2.687 122.601 119.914 -0.001 0.000 2.539 26 V HA 0.622 4.742 4.120 -0.001 0.000 0.292 26 V C 0.109 176.205 176.094 0.004 0.000 1.045 26 V CA -0.681 61.621 62.300 0.002 0.000 0.945 26 V CB 1.410 33.237 31.823 0.007 0.000 0.993 26 V HN 0.268 nan 8.190 nan 0.000 0.464 27 V N 1.151 121.067 119.914 0.004 0.000 3.078 27 V HA 0.820 4.940 4.120 -0.001 0.000 0.311 27 V C -0.409 175.695 176.094 0.016 0.000 1.138 27 V CA -0.597 61.711 62.300 0.012 0.000 1.007 27 V CB 2.183 34.006 31.823 0.000 0.000 1.045 27 V HN 0.829 nan 8.190 nan 0.000 0.432 28 S N 2.953 118.669 115.700 0.027 0.000 2.429 28 S HA 0.711 5.181 4.470 -0.001 0.000 0.302 28 S C -0.568 174.048 174.600 0.027 0.000 1.115 28 S CA -0.613 57.602 58.200 0.026 0.000 1.095 28 S CB 0.185 63.403 63.200 0.030 0.000 0.987 28 S HN 0.706 nan 8.310 nan 0.000 0.474 29 I N 5.095 125.675 120.570 0.017 0.000 2.336 29 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 29 I C -0.343 175.783 176.117 0.015 0.000 0.991 29 I CA -0.657 60.652 61.300 0.015 0.000 1.227 29 I CB 1.211 39.212 38.000 0.002 0.000 1.366 29 I HN 0.594 nan 8.210 nan 0.000 0.466 30 N N 6.828 125.537 118.700 0.014 0.000 2.558 30 N HA 0.281 5.020 4.740 -0.001 0.000 0.242 30 N C -0.700 174.803 175.510 -0.011 0.000 0.979 30 N CA -0.299 52.755 53.050 0.006 0.000 0.931 30 N CB 2.059 40.550 38.487 0.007 0.000 1.122 30 N HN 0.182 nan 8.380 nan 0.000 0.508 31 V N 1.373 121.277 119.914 -0.017 0.000 2.567 31 V HA 0.259 4.378 4.120 -0.001 0.000 0.289 31 V C 0.437 176.443 176.094 -0.147 0.000 1.049 31 V CA -0.407 61.861 62.300 -0.052 0.000 0.969 31 V CB 1.720 33.541 31.823 -0.002 0.000 0.995 31 V HN 0.561 nan 8.190 nan 0.000 0.471 32 E N 2.307 122.378 120.200 -0.214 0.000 2.241 32 E HA 0.664 5.014 4.350 -0.001 0.000 0.263 32 E C -0.399 175.921 176.600 -0.467 0.000 0.882 32 E CA -0.343 55.849 56.400 -0.346 0.000 0.769 32 E CB 1.880 31.462 29.700 -0.196 0.000 1.185 32 E HN 0.850 nan 8.360 nan 0.000 0.415 33 G N 1.415 109.653 108.800 -0.937 0.000 2.725 33 G HA2 0.490 4.450 3.960 -0.001 0.000 0.288 33 G HA3 0.490 4.450 3.960 -0.001 0.000 0.288 33 G C -1.394 173.268 174.900 -0.397 0.000 1.399 33 G CA -0.495 44.190 45.100 -0.693 0.000 0.859 33 G HN 0.373 nan 8.290 nan 0.000 0.479 34 S N -1.524 114.230 115.700 0.091 0.000 2.600 34 S HA 0.847 5.317 4.470 -0.001 0.000 0.300 34 S C -0.740 174.056 174.600 0.326 0.000 1.087 34 S CA -0.236 58.094 58.200 0.215 0.000 0.965 34 S CB 2.084 65.339 63.200 0.092 0.000 1.089 34 S HN 1.137 nan 8.310 nan 0.000 0.496 35 T N 1.503 116.197 114.554 0.232 0.000 2.982 35 T HA 0.453 4.802 4.350 -0.001 0.000 0.321 35 T C -0.983 173.757 174.700 0.066 0.000 1.229 35 T CA -0.356 61.816 62.100 0.120 0.000 1.044 35 T CB 1.484 70.363 68.868 0.019 0.000 1.184 35 T HN 0.546 nan 8.240 nan 0.000 0.477 36 T N 3.215 117.791 114.554 0.037 0.000 2.834 36 T HA 0.519 4.868 4.350 -0.001 0.000 0.298 36 T C -0.344 174.363 174.700 0.012 0.000 0.966 36 T CA -0.037 62.077 62.100 0.025 0.000 1.141 36 T CB 0.520 69.398 68.868 0.018 0.000 0.905 36 T HN 0.586 nan 8.240 nan 0.000 0.535 37 V N 5.154 125.077 119.914 0.015 0.000 3.007 37 V HA 0.460 4.579 4.120 -0.001 0.000 0.311 37 V C -0.658 175.441 176.094 0.008 0.000 1.120 37 V CA -1.202 61.103 62.300 0.008 0.000 0.980 37 V CB 2.354 34.184 31.823 0.012 0.000 1.033 37 V HN 0.795 nan 8.190 nan 0.000 0.429 38 N N 2.400 121.102 118.700 0.004 0.000 2.492 38 N HA 0.145 4.885 4.740 -0.001 0.000 0.262 38 N C -0.190 175.324 175.510 0.007 0.000 1.202 38 N CA 0.237 53.290 53.050 0.004 0.000 0.926 38 N CB 0.864 39.352 38.487 0.001 0.000 1.078 38 N HN 0.763 nan 8.380 nan 0.000 0.454 39 T N 3.976 118.535 114.554 0.007 0.000 2.853 39 T HA 0.157 4.507 4.350 -0.001 0.000 0.298 39 T C -1.967 172.737 174.700 0.007 0.000 0.978 39 T CA -0.675 61.430 62.100 0.008 0.000 1.152 39 T CB 0.198 69.070 68.868 0.008 0.000 0.914 39 T HN 0.271 nan 8.240 nan 0.000 0.539 40 P HA 0.120 nan 4.420 nan 0.000 0.267 40 P C -0.093 177.210 177.300 0.005 0.000 1.205 40 P CA -0.378 62.725 63.100 0.006 0.000 0.765 40 P CB 0.436 32.141 31.700 0.008 0.000 0.828 41 R N 5.004 125.506 120.500 0.004 0.000 2.254 41 R HA 0.500 4.840 4.340 -0.001 0.000 0.318 41 R C -0.828 175.474 176.300 0.003 0.000 1.031 41 R CA 0.022 56.124 56.100 0.003 0.000 0.905 41 R CB 0.333 30.635 30.300 0.002 0.000 1.050 41 R HN 0.530 nan 8.270 nan 0.000 0.456 42 M N 3.393 122.995 119.600 0.003 0.000 2.667 42 M HA 0.425 4.905 4.480 -0.001 0.000 0.286 42 M C -2.049 174.252 176.300 0.003 0.000 1.270 42 M CA -2.058 53.244 55.300 0.003 0.000 0.826 42 M CB 1.652 34.254 32.600 0.004 0.000 1.743 42 M HN 0.469 nan 8.290 nan 0.000 0.460 43 P HA 0.317 nan 4.420 nan 0.000 0.269 43 P C -0.760 176.541 177.300 0.003 0.000 1.215 43 P CA -0.221 62.880 63.100 0.003 0.000 0.780 43 P CB 0.569 32.271 31.700 0.002 0.000 0.898 80 Q N 0.299 120.108 119.800 0.016 0.000 2.511 80 Q HA 0.687 5.027 4.340 -0.001 0.000 0.289 80 Q C -1.336 174.680 176.000 0.027 0.000 1.021 80 Q CA -1.257 54.557 55.803 0.020 0.000 0.785 80 Q CB 1.890 30.640 28.738 0.019 0.000 1.472 80 Q HN 0.297 nan 8.270 nan 0.000 0.411 81 Q N 1.483 121.302 119.800 0.031 0.000 2.279 81 Q HA 0.257 4.596 4.340 -0.001 0.000 0.256 81 Q C -1.296 174.735 176.000 0.053 0.000 0.937 81 Q CA 0.081 55.910 55.803 0.044 0.000 0.933 81 Q CB 1.617 30.380 28.738 0.041 0.000 1.189 81 Q HN 0.622 nan 8.270 nan 0.000 0.417 82 Q N 2.129 121.974 119.800 0.076 0.000 2.333 82 Q HA 0.322 4.661 4.340 -0.001 0.000 0.267 82 Q C -1.008 175.080 176.000 0.147 0.000 1.012 82 Q CA -0.550 55.307 55.803 0.090 0.000 0.824 82 Q CB 1.389 30.175 28.738 0.080 0.000 1.290 82 Q HN 0.328 nan 8.270 nan 0.000 0.449 83 K N 3.733 124.198 120.400 0.109 0.000 2.234 83 K HA 0.306 4.626 4.320 -0.001 0.000 0.282 83 K C -0.594 176.094 176.600 0.147 0.000 1.039 83 K CA -0.130 56.208 56.287 0.085 0.000 0.928 83 K CB 0.561 33.065 32.500 0.005 0.000 1.039 83 K HN 0.405 nan 8.250 nan 0.000 0.470 84 F N -0.116 119.842 119.950 0.014 0.000 2.654 84 F HA 0.680 5.207 4.527 -0.001 0.000 0.334 84 F C -0.787 175.023 175.800 0.017 0.000 1.078 84 F CA -1.455 56.556 58.000 0.017 0.000 0.986 84 F CB 1.289 40.300 39.000 0.019 0.000 1.362 84 F HN 0.175 nan 8.300 nan 0.000 0.498 85 M N 2.201 121.881 119.600 0.133 0.000 2.165 85 M HA 0.618 5.097 4.480 -0.001 0.000 0.283 85 M C -1.030 175.389 176.300 0.198 0.000 0.978 85 M CA -0.692 54.613 55.300 0.008 0.000 0.948 85 M CB 2.113 34.715 32.600 0.003 0.000 1.599 85 M HN 0.938 nan 8.290 nan 0.000 0.450 86 A N 3.748 126.681 122.820 0.188 0.000 2.294 86 A HA 0.996 5.315 4.320 -0.001 0.000 0.330 86 A C -1.340 176.304 177.584 0.100 0.000 1.133 86 A CA -0.689 51.478 52.037 0.217 0.000 0.836 86 A CB 1.410 20.590 19.000 0.301 0.000 1.190 86 A HN 0.927 nan 8.150 nan 0.000 0.492 87 L N 1.037 122.311 121.223 0.084 0.000 2.543 87 L HA 0.722 5.062 4.340 -0.001 0.000 0.265 87 L C -0.218 176.673 176.870 0.035 0.000 0.945 87 L CA -0.051 54.819 54.840 0.050 0.000 0.869 87 L CB 1.723 43.815 42.059 0.056 0.000 1.294 87 L HN 1.027 nan 8.230 nan 0.000 0.405 88 G N 1.959 110.765 108.800 0.010 0.000 2.975 88 G HA2 0.727 4.686 3.960 -0.001 0.000 0.291 88 G HA3 0.727 4.686 3.960 -0.001 0.000 0.291 88 G C -1.666 173.233 174.900 -0.001 0.000 1.334 88 G CA -0.482 44.614 45.100 -0.006 0.000 0.843 88 G HN 0.541 nan 8.290 nan 0.000 0.548 89 S N -2.120 113.577 115.700 -0.006 0.000 2.671 89 S HA 0.929 5.398 4.470 -0.001 0.000 0.299 89 S C -0.130 174.466 174.600 -0.006 0.000 1.116 89 S CA -0.018 58.182 58.200 -0.000 0.000 0.912 89 S CB 1.927 65.130 63.200 0.005 0.000 1.130 89 S HN 1.482 nan 8.310 nan 0.000 0.501 90 G N -0.154 108.644 108.800 -0.002 0.000 2.623 90 G HA2 0.575 4.535 3.960 -0.001 0.000 0.290 90 G HA3 0.575 4.535 3.960 -0.001 0.000 0.290 90 G C -1.993 172.905 174.900 -0.003 0.000 1.437 90 G CA -0.486 44.611 45.100 -0.005 0.000 0.798 90 G HN 0.649 nan 8.290 nan 0.000 0.488 91 V N 0.878 120.791 119.914 -0.002 0.000 2.495 91 V HA 0.433 4.552 4.120 -0.001 0.000 0.298 91 V C 0.283 176.376 176.094 -0.003 0.000 1.031 91 V CA -0.707 61.591 62.300 -0.003 0.000 0.871 91 V CB 1.638 33.462 31.823 0.001 0.000 0.988 91 V HN 0.671 nan 8.190 nan 0.000 0.432 92 I N 4.832 125.394 120.570 -0.013 0.000 2.581 92 I HA 0.051 4.221 4.170 -0.001 0.000 0.285 92 I C 0.685 176.804 176.117 0.003 0.000 1.129 92 I CA 0.300 61.591 61.300 -0.016 0.000 1.397 92 I CB 0.633 38.605 38.000 -0.046 0.000 1.399 92 I HN 0.551 nan 8.210 nan 0.000 0.537 93 I N 3.995 124.584 120.570 0.032 0.000 3.616 93 I HA 0.095 4.264 4.170 -0.001 0.000 0.296 93 I C 0.603 176.757 176.117 0.062 0.000 1.226 93 I CA 0.988 62.312 61.300 0.041 0.000 1.394 93 I CB -0.088 37.937 38.000 0.042 0.000 1.171 93 I HN 0.478 nan 8.210 nan 0.000 0.442 94 D N 0.094 120.553 120.400 0.098 0.000 2.440 94 D HA 0.437 5.076 4.640 -0.001 0.000 0.252 94 D C 0.947 177.226 176.300 -0.035 0.000 1.180 94 D CA -0.005 54.038 54.000 0.072 0.000 0.894 94 D CB 1.635 42.565 40.800 0.217 0.000 1.111 94 D HN 0.075 nan 8.370 nan 0.000 0.544 95 A N 3.499 126.294 122.820 -0.043 0.000 1.940 95 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 95 A C 1.734 179.255 177.584 -0.106 0.000 1.176 95 A CA 1.929 53.922 52.037 -0.073 0.000 0.631 95 A CB -0.210 18.760 19.000 -0.050 0.000 0.814 95 A HN 0.604 nan 8.150 nan 0.000 0.446 96 D N -0.913 119.426 120.400 -0.102 0.000 2.110 96 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 96 D C 1.836 178.025 176.300 -0.185 0.000 0.975 96 D CA 1.185 55.117 54.000 -0.113 0.000 0.839 96 D CB -0.006 40.746 40.800 -0.080 0.000 0.996 96 D HN 0.124 nan 8.370 nan 0.000 0.464 97 K N -0.231 119.994 120.400 -0.292 0.000 2.296 97 K HA 0.147 4.467 4.320 -0.001 0.000 0.200 97 K C 1.126 177.404 176.600 -0.537 0.000 1.048 97 K CA 0.863 56.845 56.287 -0.509 0.000 0.966 97 K CB -0.212 31.721 32.500 -0.947 0.000 0.754 97 K HN 0.316 nan 8.250 nan 0.000 0.466 98 G N 1.725 110.291 108.800 -0.391 0.000 2.341 98 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.278 98 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.278 98 G C -0.607 174.165 174.900 -0.214 0.000 1.111 98 G CA -0.242 44.691 45.100 -0.278 0.000 0.982 98 G HN 0.331 nan 8.290 nan 0.000 0.502 99 Y N -0.931 119.326 120.300 -0.071 0.000 2.336 99 Y HA 0.454 5.004 4.550 -0.000 0.000 0.335 99 Y C 0.701 176.565 175.900 -0.060 0.000 1.046 99 Y CA -1.096 56.969 58.100 -0.058 0.000 1.198 99 Y CB 1.676 40.108 38.460 -0.047 0.000 1.182 99 Y HN 0.125 nan 8.280 nan 0.000 0.502 100 V N 5.706 125.698 119.914 0.130 0.000 2.409 100 V HA 0.153 4.272 4.120 -0.001 0.000 0.290 100 V C -0.284 175.826 176.094 0.026 0.000 1.017 100 V CA -0.896 61.430 62.300 0.043 0.000 0.841 100 V CB 1.444 33.270 31.823 0.004 0.000 1.003 100 V HN 0.545 nan 8.190 nan 0.000 0.426 101 V N 5.093 125.013 119.914 0.010 0.000 2.811 101 V HA 0.647 4.767 4.120 -0.001 0.000 0.302 101 V C 0.389 176.477 176.094 -0.010 0.000 1.063 101 V CA 1.150 63.444 62.300 -0.009 0.000 1.088 101 V CB 1.674 33.488 31.823 -0.015 0.000 0.982 101 V HN 1.090 nan 8.190 nan 0.000 0.485 102 T N 3.985 118.528 114.554 -0.018 0.000 2.665 102 T HA 0.376 4.726 4.350 -0.001 0.000 0.303 102 T C -1.012 173.665 174.700 -0.038 0.000 1.334 102 T CA -0.701 61.381 62.100 -0.029 0.000 1.011 102 T CB 1.195 70.040 68.868 -0.038 0.000 1.573 102 T HN 0.754 nan 8.240 nan 0.000 0.492 103 N N 2.183 120.835 118.700 -0.081 0.000 2.479 103 N HA 0.289 5.029 4.740 -0.001 0.000 0.285 103 N C 1.284 176.709 175.510 -0.142 0.000 1.075 103 N CA -0.507 52.484 53.050 -0.097 0.000 0.967 103 N CB 0.865 39.242 38.487 -0.184 0.000 1.137 103 N HN 0.620 nan 8.380 nan 0.000 0.472 104 N N 2.095 120.778 118.700 -0.029 0.000 2.149 104 N HA -0.259 4.481 4.740 -0.001 0.000 0.188 104 N C 0.981 176.488 175.510 -0.006 0.000 1.019 104 N CA 1.084 54.132 53.050 -0.004 0.000 0.857 104 N CB -0.068 38.441 38.487 0.036 0.000 0.997 104 N HN 0.724 nan 8.380 nan 0.000 0.426 105 H N -0.640 118.442 119.070 0.020 0.000 2.562 105 H HA 0.072 4.628 4.556 -0.001 0.000 0.274 105 H C 1.198 176.547 175.328 0.036 0.000 1.038 105 H CA 0.264 56.321 56.048 0.016 0.000 1.161 105 H CB 0.132 29.898 29.762 0.006 0.000 1.318 105 H HN 0.126 nan 8.280 nan 0.000 0.617 106 V N -0.078 119.660 119.914 -0.294 0.000 3.359 106 V HA -0.011 4.108 4.120 -0.001 0.000 0.245 106 V C 1.874 177.960 176.094 -0.012 0.000 1.247 106 V CA 0.537 62.722 62.300 -0.191 0.000 1.145 106 V CB 0.956 32.609 31.823 -0.283 0.000 0.906 106 V HN 0.325 nan 8.190 nan 0.000 0.464 107 V N -0.350 119.556 119.914 -0.015 0.000 3.528 107 V HA 0.275 4.395 4.120 -0.001 0.000 0.294 107 V C 0.368 176.503 176.094 0.069 0.000 1.404 107 V CA 0.082 62.399 62.300 0.029 0.000 1.065 107 V CB 0.510 32.332 31.823 -0.002 0.000 0.904 107 V HN 0.468 nan 8.190 nan 0.000 0.435 108 D N 1.374 121.819 120.400 0.074 0.000 2.443 108 D HA 0.046 4.685 4.640 -0.001 0.000 0.239 108 D C 0.762 177.164 176.300 0.170 0.000 1.136 108 D CA 0.718 54.769 54.000 0.085 0.000 0.879 108 D CB 0.297 41.127 40.800 0.051 0.000 1.195 108 D HN 0.381 nan 8.370 nan 0.000 0.443 109 N N 0.437 119.226 118.700 0.148 0.000 2.725 109 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 109 N C -0.836 174.844 175.510 0.285 0.000 1.103 109 N CA 0.895 54.077 53.050 0.219 0.000 0.707 109 N CB -1.241 37.384 38.487 0.230 0.000 1.043 109 N HN 0.440 nan 8.380 nan 0.000 0.553 110 A N -0.450 122.466 122.820 0.160 0.000 2.331 110 A HA 0.547 4.867 4.320 -0.001 0.000 0.283 110 A C 1.246 178.838 177.584 0.013 0.000 1.142 110 A CA 0.134 52.206 52.037 0.060 0.000 0.812 110 A CB 0.760 19.786 19.000 0.042 0.000 1.074 110 A HN 0.185 nan 8.150 nan 0.000 0.497 111 T N 0.747 115.273 114.554 -0.046 0.000 3.056 111 T HA 0.205 4.555 4.350 -0.001 0.000 0.241 111 T C 0.142 174.820 174.700 -0.037 0.000 1.006 111 T CA 0.765 62.844 62.100 -0.035 0.000 1.115 111 T CB 0.190 69.025 68.868 -0.055 0.000 0.939 111 T HN 0.375 nan 8.240 nan 0.000 0.462 112 V N 2.688 122.565 119.914 -0.061 0.000 2.483 112 V HA 0.613 4.733 4.120 -0.001 0.000 0.297 112 V C -1.248 174.821 176.094 -0.041 0.000 1.027 112 V CA -1.217 61.057 62.300 -0.043 0.000 0.855 112 V CB 1.782 33.575 31.823 -0.049 0.000 0.995 112 V HN 0.399 nan 8.190 nan 0.000 0.424 113 I N 4.491 125.052 120.570 -0.015 0.000 2.406 113 I HA 0.783 4.953 4.170 -0.001 0.000 0.290 113 I C -0.617 175.507 176.117 0.012 0.000 0.999 113 I CA -0.270 61.027 61.300 -0.005 0.000 1.124 113 I CB 1.560 39.563 38.000 0.005 0.000 1.289 113 I HN 0.464 nan 8.210 nan 0.000 0.441 114 K N 4.873 125.282 120.400 0.016 0.000 2.259 114 K HA 0.815 5.135 4.320 -0.001 0.000 0.249 114 K C -1.497 175.135 176.600 0.054 0.000 0.942 114 K CA -0.643 55.667 56.287 0.039 0.000 0.816 114 K CB 2.364 34.879 32.500 0.026 0.000 1.155 114 K HN 0.474 nan 8.250 nan 0.000 0.428 115 V N 2.380 122.353 119.914 0.098 0.000 2.487 115 V HA 0.408 4.527 4.120 -0.001 0.000 0.298 115 V C -0.943 175.255 176.094 0.173 0.000 1.028 115 V CA -0.802 61.565 62.300 0.110 0.000 0.860 115 V CB 1.598 33.477 31.823 0.093 0.000 0.991 115 V HN 0.687 nan 8.190 nan 0.000 0.427 116 Q N 4.305 124.178 119.800 0.122 0.000 2.330 116 Q HA 0.637 4.977 4.340 -0.001 0.000 0.269 116 Q C -1.341 174.731 176.000 0.119 0.000 1.022 116 Q CA -0.653 55.229 55.803 0.132 0.000 0.796 116 Q CB 1.778 30.559 28.738 0.073 0.000 1.271 116 Q HN 0.726 nan 8.270 nan 0.000 0.450 117 L N 2.188 123.512 121.223 0.168 0.000 2.453 117 L HA 0.154 4.494 4.340 -0.001 0.000 0.261 117 L C 1.655 178.571 176.870 0.077 0.000 1.179 117 L CA -0.054 54.857 54.840 0.119 0.000 0.813 117 L CB 0.907 43.069 42.059 0.171 0.000 1.110 117 L HN 0.923 nan 8.230 nan 0.000 0.466 118 S N -0.337 115.394 115.700 0.052 0.000 2.440 118 S HA -0.195 4.274 4.470 -0.001 0.000 0.238 118 S C 1.123 175.746 174.600 0.038 0.000 1.010 118 S CA 1.176 59.399 58.200 0.038 0.000 0.972 118 S CB -0.415 62.801 63.200 0.028 0.000 0.774 118 S HN 0.867 nan 8.310 nan 0.000 0.501 119 D N 0.158 120.586 120.400 0.048 0.000 2.340 119 D HA 0.253 4.893 4.640 -0.001 0.000 0.220 119 D C 1.447 177.769 176.300 0.036 0.000 1.039 119 D CA 0.779 54.803 54.000 0.040 0.000 0.866 119 D CB -0.345 40.481 40.800 0.044 0.000 0.913 119 D HN 0.601 nan 8.370 nan 0.000 0.523 120 G N 0.194 109.020 108.800 0.044 0.000 2.307 120 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.210 120 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.210 120 G C 0.327 175.240 174.900 0.022 0.000 1.005 120 G CA -0.255 44.862 45.100 0.028 0.000 0.634 120 G HN 0.382 nan 8.290 nan 0.000 0.496 121 R N 1.276 121.798 120.500 0.037 0.000 2.583 121 R HA 0.361 4.700 4.340 -0.001 0.000 0.274 121 R C -0.044 176.248 176.300 -0.013 0.000 0.998 121 R CA 0.668 56.752 56.100 -0.027 0.000 1.081 121 R CB 0.261 30.590 30.300 0.048 0.000 0.940 121 R HN 0.338 nan 8.270 nan 0.000 0.413 122 K N 2.745 123.011 120.400 -0.222 0.000 2.259 122 K HA 0.462 4.781 4.320 -0.001 0.000 0.252 122 K C -0.962 175.426 176.600 -0.353 0.000 0.936 122 K CA -0.520 55.703 56.287 -0.105 0.000 0.810 122 K CB 1.404 33.864 32.500 -0.067 0.000 1.143 122 K HN 0.221 nan 8.250 nan 0.000 0.427 123 F N -0.048 119.897 119.950 -0.009 0.000 2.620 123 F HA 0.316 4.843 4.527 -0.001 0.000 0.320 123 F C 0.037 175.831 175.800 -0.011 0.000 1.069 123 F CA -1.060 56.933 58.000 -0.011 0.000 0.953 123 F CB 1.363 40.355 39.000 -0.013 0.000 1.322 123 F HN 0.323 nan 8.300 nan 0.000 0.479 124 D N 0.964 121.472 120.400 0.179 0.000 2.177 124 D HA 0.602 5.241 4.640 -0.001 0.000 0.247 124 D C -0.601 175.756 176.300 0.096 0.000 1.063 124 D CA 0.050 54.109 54.000 0.099 0.000 0.867 124 D CB 2.042 42.875 40.800 0.055 0.000 1.168 124 D HN 0.635 nan 8.370 nan 0.000 0.445 125 A N 2.251 125.108 122.820 0.062 0.000 2.350 125 A HA 0.666 4.986 4.320 -0.001 0.000 0.318 125 A C -0.403 177.201 177.584 0.033 0.000 1.132 125 A CA -0.650 51.412 52.037 0.042 0.000 0.811 125 A CB 1.676 20.695 19.000 0.033 0.000 1.313 125 A HN 0.279 nan 8.150 nan 0.000 0.454 126 K N 0.537 120.957 120.400 0.033 0.000 2.371 126 K HA 0.456 4.775 4.320 -0.001 0.000 0.251 126 K C -0.666 175.956 176.600 0.038 0.000 0.934 126 K CA -0.829 55.477 56.287 0.032 0.000 0.798 126 K CB 1.869 34.388 32.500 0.032 0.000 1.204 126 K HN 0.808 nan 8.250 nan 0.000 0.427 127 M N 1.967 121.586 119.600 0.032 0.000 2.240 127 M HA -0.033 4.447 4.480 -0.001 0.000 0.317 127 M C 0.729 177.050 176.300 0.035 0.000 1.087 127 M CA 0.570 55.888 55.300 0.030 0.000 1.176 127 M CB 0.674 33.289 32.600 0.025 0.000 1.439 127 M HN 0.457 nan 8.290 nan 0.000 0.452 128 V N 0.776 120.706 119.914 0.027 0.000 3.294 128 V HA 0.699 4.818 4.120 -0.001 0.000 0.255 128 V C 0.082 176.175 176.094 -0.002 0.000 1.528 128 V CA 0.882 63.193 62.300 0.019 0.000 1.086 128 V CB 0.472 32.313 31.823 0.030 0.000 0.906 128 V HN 1.073 nan 8.190 nan 0.000 0.433 129 G N 0.946 109.742 108.800 -0.006 0.000 2.429 129 G HA2 0.512 4.471 3.960 -0.001 0.000 0.300 129 G HA3 0.512 4.471 3.960 -0.001 0.000 0.300 129 G C -1.546 173.350 174.900 -0.007 0.000 1.598 129 G CA -0.319 44.777 45.100 -0.007 0.000 0.863 129 G HN 0.676 nan 8.290 nan 0.000 0.614 130 K N -0.479 119.922 120.400 0.002 0.000 2.409 130 K HA 0.860 5.179 4.320 -0.001 0.000 0.252 130 K C -1.619 174.984 176.600 0.004 0.000 1.036 130 K CA -1.138 55.150 56.287 0.003 0.000 0.871 130 K CB 2.974 35.480 32.500 0.010 0.000 1.374 130 K HN 0.380 nan 8.250 nan 0.000 0.459 131 D N 0.207 120.611 120.400 0.006 0.000 2.584 131 D HA 0.285 4.925 4.640 -0.001 0.000 0.238 131 D C -2.284 174.024 176.300 0.013 0.000 1.302 131 D CA -1.716 52.287 54.000 0.006 0.000 0.884 131 D CB 1.519 42.317 40.800 -0.003 0.000 1.456 131 D HN 0.207 nan 8.370 nan 0.000 0.528 132 P HA -0.144 nan 4.420 nan 0.000 0.217 132 P C 1.528 178.841 177.300 0.022 0.000 1.148 132 P CA 0.720 63.834 63.100 0.024 0.000 0.828 132 P CB 0.272 31.982 31.700 0.016 0.000 0.783 133 R N -0.006 120.501 120.500 0.013 0.000 2.080 133 R HA -0.109 4.230 4.340 -0.001 0.000 0.236 133 R C 2.110 178.424 176.300 0.023 0.000 1.137 133 R CA 2.293 58.401 56.100 0.013 0.000 0.943 133 R CB -0.658 29.645 30.300 0.005 0.000 0.846 133 R HN 0.301 nan 8.270 nan 0.000 0.431 134 S N -0.805 114.900 115.700 0.009 0.000 2.556 134 S HA 0.001 4.470 4.470 -0.001 0.000 0.216 134 S C 0.147 174.764 174.600 0.027 0.000 0.970 134 S CA 0.399 58.597 58.200 -0.003 0.000 0.912 134 S CB 0.481 63.648 63.200 -0.056 0.000 0.790 134 S HN 0.369 nan 8.310 nan 0.000 0.504 135 D N 0.356 120.784 120.400 0.047 0.000 2.800 135 D HA -0.130 4.509 4.640 -0.001 0.000 0.232 135 D C -0.844 175.496 176.300 0.066 0.000 1.137 135 D CA 0.519 54.571 54.000 0.087 0.000 0.718 135 D CB -1.579 39.306 40.800 0.142 0.000 1.084 135 D HN 0.459 nan 8.370 nan 0.000 0.432 136 I N 0.053 120.638 120.570 0.024 0.000 2.530 136 I HA 0.793 4.963 4.170 -0.001 0.000 0.297 136 I C 0.582 176.694 176.117 -0.007 0.000 1.011 136 I CA -0.761 60.541 61.300 0.003 0.000 1.107 136 I CB 1.437 39.428 38.000 -0.016 0.000 1.285 136 I HN 0.191 nan 8.210 nan 0.000 0.436 137 A N 6.351 129.161 122.820 -0.017 0.000 2.539 137 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 137 A C -1.717 175.850 177.584 -0.028 0.000 1.073 137 A CA -0.555 51.470 52.037 -0.020 0.000 0.700 137 A CB 2.151 21.142 19.000 -0.015 0.000 1.296 137 A HN 0.664 nan 8.150 nan 0.000 0.405 138 L N 2.646 123.849 121.223 -0.034 0.000 2.333 138 L HA 0.710 5.049 4.340 -0.001 0.000 0.280 138 L C -0.714 176.155 176.870 -0.002 0.000 1.004 138 L CA -0.834 53.981 54.840 -0.042 0.000 0.820 138 L CB 1.152 43.142 42.059 -0.115 0.000 1.247 138 L HN 0.785 nan 8.230 nan 0.000 0.416 139 I N 1.095 121.683 120.570 0.029 0.000 2.797 139 I HA 0.569 4.738 4.170 -0.001 0.000 0.307 139 I C -0.980 175.208 176.117 0.118 0.000 1.033 139 I CA -0.737 60.596 61.300 0.056 0.000 1.071 139 I CB 2.015 40.034 38.000 0.031 0.000 1.255 139 I HN 0.632 nan 8.210 nan 0.000 0.445 140 Q N 3.767 123.632 119.800 0.108 0.000 2.333 140 Q HA 0.555 4.894 4.340 -0.001 0.000 0.267 140 Q C -1.383 174.621 176.000 0.007 0.000 1.012 140 Q CA -0.808 55.050 55.803 0.092 0.000 0.824 140 Q CB 2.164 30.966 28.738 0.107 0.000 1.290 140 Q HN 0.757 nan 8.270 nan 0.000 0.449 141 I N 4.231 124.765 120.570 -0.060 0.000 2.436 141 I HA 0.013 4.182 4.170 -0.001 0.000 0.289 141 I C 0.046 176.138 176.117 -0.041 0.000 1.083 141 I CA 0.067 61.319 61.300 -0.080 0.000 1.372 141 I CB 0.905 38.762 38.000 -0.238 0.000 1.408 141 I HN 0.522 nan 8.210 nan 0.000 0.516 142 Q N 7.005 126.824 119.800 0.031 0.000 2.281 142 Q HA 0.139 4.479 4.340 -0.001 0.000 0.267 142 Q C -0.151 175.913 176.000 0.107 0.000 1.053 142 Q CA -0.154 55.678 55.803 0.049 0.000 0.905 142 Q CB 0.283 29.053 28.738 0.054 0.000 1.195 142 Q HN 0.519 nan 8.270 nan 0.000 0.398 143 N N 1.734 120.475 118.700 0.068 0.000 2.806 143 N HA -0.093 4.647 4.740 -0.001 0.000 0.248 143 N C -2.579 173.026 175.510 0.159 0.000 1.081 143 N CA 0.105 53.218 53.050 0.104 0.000 0.680 143 N CB -0.663 37.897 38.487 0.121 0.000 0.941 143 N HN 0.497 nan 8.380 nan 0.000 0.554 144 P HA 0.225 nan 4.420 nan 0.000 0.271 144 P C -0.362 176.940 177.300 0.003 0.000 1.216 144 P CA 0.560 63.606 63.100 -0.091 0.000 0.771 144 P CB 1.100 32.698 31.700 -0.170 0.000 0.864 145 K N 2.711 123.140 120.400 0.048 0.000 2.571 145 K HA 0.199 4.519 4.320 -0.001 0.000 0.252 145 K C -0.714 175.932 176.600 0.076 0.000 0.956 145 K CA -0.557 55.779 56.287 0.082 0.000 0.822 145 K CB 0.744 33.326 32.500 0.137 0.000 1.286 145 K HN 0.270 nan 8.250 nan 0.000 0.439 146 N N 1.955 120.674 118.700 0.031 0.000 2.696 146 N HA -0.217 4.523 4.740 -0.001 0.000 0.256 146 N C -1.341 174.171 175.510 0.005 0.000 1.031 146 N CA 0.701 53.766 53.050 0.024 0.000 0.730 146 N CB -0.838 37.676 38.487 0.045 0.000 0.894 146 N HN 0.320 nan 8.380 nan 0.000 0.544 147 L N 0.360 121.561 121.223 -0.036 0.000 2.322 147 L HA 0.457 4.796 4.340 -0.001 0.000 0.279 147 L C 0.740 177.582 176.870 -0.047 0.000 1.036 147 L CA -0.052 54.745 54.840 -0.071 0.000 0.807 147 L CB 1.741 43.720 42.059 -0.133 0.000 1.226 147 L HN 0.081 nan 8.230 nan 0.000 0.433 148 T N 3.023 117.553 114.554 -0.040 0.000 2.771 148 T HA 0.752 5.101 4.350 -0.001 0.000 0.281 148 T C -0.166 174.516 174.700 -0.029 0.000 0.982 148 T CA -0.473 61.611 62.100 -0.027 0.000 0.978 148 T CB 1.335 70.195 68.868 -0.013 0.000 0.930 148 T HN 0.691 nan 8.240 nan 0.000 0.447 149 A N 3.576 126.382 122.820 -0.023 0.000 2.295 149 A HA 0.773 5.092 4.320 -0.001 0.000 0.318 149 A C -0.060 177.519 177.584 -0.008 0.000 1.134 149 A CA -0.750 51.278 52.037 -0.015 0.000 0.827 149 A CB 0.445 19.438 19.000 -0.011 0.000 1.136 149 A HN 0.917 nan 8.150 nan 0.000 0.493 150 I N 0.617 121.185 120.570 -0.004 0.000 2.612 150 I HA 0.267 4.436 4.170 -0.001 0.000 0.295 150 I C 0.486 176.603 176.117 0.001 0.000 1.011 150 I CA -0.493 60.806 61.300 -0.001 0.000 1.326 150 I CB 0.903 38.903 38.000 0.001 0.000 1.427 150 I HN 0.666 nan 8.210 nan 0.000 0.537 151 K N 8.104 128.505 120.400 0.002 0.000 2.262 151 K HA 0.340 4.660 4.320 -0.001 0.000 0.282 151 K C -0.919 175.682 176.600 0.003 0.000 1.066 151 K CA -0.526 55.762 56.287 0.002 0.000 0.901 151 K CB 0.720 33.221 32.500 0.002 0.000 1.089 151 K HN 0.609 nan 8.250 nan 0.000 0.476 152 M N 3.501 123.102 119.600 0.002 0.000 2.185 152 M HA 0.196 4.675 4.480 -0.001 0.000 0.357 152 M C 0.220 176.520 176.300 0.001 0.000 1.260 152 M CA -0.384 54.917 55.300 0.001 0.000 1.124 152 M CB 1.415 34.014 32.600 -0.002 0.000 1.600 152 M HN 0.662 nan 8.290 nan 0.000 0.467 153 A N 2.249 125.071 122.820 0.002 0.000 2.304 153 A HA 0.231 4.550 4.320 -0.001 0.000 0.271 153 A C -0.384 177.200 177.584 0.001 0.000 1.091 153 A CA -0.529 51.510 52.037 0.003 0.000 0.812 153 A CB 0.352 19.356 19.000 0.006 0.000 1.056 153 A HN 0.767 nan 8.150 nan 0.000 0.489 154 D N 0.559 120.960 120.400 0.001 0.000 2.338 154 D HA 0.217 4.856 4.640 -0.001 0.000 0.255 154 D C 1.442 177.741 176.300 -0.001 0.000 1.237 154 D CA 0.726 54.725 54.000 -0.001 0.000 0.883 154 D CB 0.709 41.508 40.800 -0.001 0.000 1.087 154 D HN 0.419 nan 8.370 nan 0.000 0.485 155 S N 2.661 118.359 115.700 -0.003 0.000 2.423 155 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 155 S C 1.279 175.878 174.600 -0.001 0.000 1.014 155 S CA 0.565 58.763 58.200 -0.003 0.000 0.965 155 S CB -0.072 63.124 63.200 -0.007 0.000 0.785 155 S HN 0.469 nan 8.310 nan 0.000 0.495 156 D N 2.597 122.995 120.400 -0.002 0.000 2.271 156 D HA -0.003 4.637 4.640 -0.001 0.000 0.207 156 D C 1.934 178.234 176.300 -0.000 0.000 0.983 156 D CA 1.285 55.284 54.000 -0.001 0.000 0.878 156 D CB -0.517 40.282 40.800 -0.002 0.000 0.920 156 D HN 0.641 nan 8.370 nan 0.000 0.479 157 A N 0.124 122.944 122.820 0.000 0.000 2.167 157 A HA 0.042 4.362 4.320 -0.001 0.000 0.214 157 A C 1.168 178.752 177.584 -0.000 0.000 1.151 157 A CA -0.023 52.014 52.037 0.001 0.000 0.735 157 A CB -0.283 18.719 19.000 0.003 0.000 0.802 157 A HN 0.171 nan 8.150 nan 0.000 0.467 158 L N 0.780 122.003 121.223 -0.001 0.000 2.485 158 L HA 0.165 4.504 4.340 -0.001 0.000 0.275 158 L C 0.638 177.503 176.870 -0.009 0.000 1.207 158 L CA 0.200 55.038 54.840 -0.004 0.000 0.855 158 L CB 0.361 42.419 42.059 -0.003 0.000 1.114 158 L HN 0.388 nan 8.230 nan 0.000 0.485 159 R N 1.678 122.168 120.500 -0.017 0.000 2.912 159 R HA 0.355 4.694 4.340 -0.001 0.000 0.262 159 R C 0.639 176.913 176.300 -0.043 0.000 1.057 159 R CA -0.984 55.101 56.100 -0.026 0.000 0.981 159 R CB 1.671 31.956 30.300 -0.025 0.000 1.201 159 R HN 0.301 nan 8.270 nan 0.000 0.484 160 V N 0.759 120.644 119.914 -0.049 0.000 2.270 160 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 160 V C 2.060 178.090 176.094 -0.106 0.000 1.043 160 V CA 2.534 64.794 62.300 -0.067 0.000 1.014 160 V CB -0.600 31.188 31.823 -0.059 0.000 0.645 160 V HN 1.096 nan 8.190 nan 0.000 0.447 161 G N -0.301 108.429 108.800 -0.116 0.000 2.564 161 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.216 161 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.216 161 G C 0.379 175.100 174.900 -0.300 0.000 1.124 161 G CA 0.212 45.199 45.100 -0.187 0.000 0.764 161 G HN 0.477 nan 8.290 nan 0.000 0.550 162 D N -0.270 120.011 120.400 -0.199 0.000 2.423 162 D HA 0.171 4.811 4.640 -0.001 0.000 0.238 162 D C -0.087 176.075 176.300 -0.229 0.000 1.142 162 D CA 0.145 54.045 54.000 -0.167 0.000 0.884 162 D CB 0.497 41.267 40.800 -0.051 0.000 1.199 162 D HN 0.230 nan 8.370 nan 0.000 0.438 163 Y N 0.087 120.384 120.300 -0.005 0.000 2.301 163 Y HA 0.320 4.869 4.550 -0.001 0.000 0.325 163 Y C 1.392 177.289 175.900 -0.004 0.000 1.203 163 Y CA -0.326 57.771 58.100 -0.005 0.000 1.255 163 Y CB 1.117 39.575 38.460 -0.003 0.000 1.232 163 Y HN 0.201 nan 8.280 nan 0.000 0.501 164 T N -0.654 113.991 114.554 0.151 0.000 2.883 164 T HA 0.744 5.094 4.350 -0.001 0.000 0.296 164 T C -1.288 173.458 174.700 0.077 0.000 1.117 164 T CA -0.914 61.236 62.100 0.083 0.000 1.006 164 T CB 1.507 70.400 68.868 0.042 0.000 1.191 164 T HN 0.692 nan 8.240 nan 0.000 0.508 165 V N -0.377 119.567 119.914 0.050 0.000 2.888 165 V HA 0.896 5.016 4.120 -0.001 0.000 0.309 165 V C -1.098 175.012 176.094 0.027 0.000 1.114 165 V CA -0.624 61.698 62.300 0.037 0.000 0.940 165 V CB 1.422 33.263 31.823 0.031 0.000 1.021 165 V HN 1.595 nan 8.190 nan 0.000 0.426 166 A N 6.811 129.645 122.820 0.022 0.000 2.318 166 A HA 0.902 5.222 4.320 -0.001 0.000 0.324 166 A C -0.730 176.861 177.584 0.011 0.000 1.170 166 A CA -0.664 51.384 52.037 0.017 0.000 0.810 166 A CB 0.826 19.835 19.000 0.015 0.000 1.198 166 A HN 0.943 nan 8.150 nan 0.000 0.484 167 I N 2.228 122.805 120.570 0.011 0.000 2.406 167 I HA 0.703 4.873 4.170 -0.001 0.000 0.290 167 I C 0.717 176.836 176.117 0.003 0.000 0.999 167 I CA -0.058 61.246 61.300 0.007 0.000 1.124 167 I CB 2.108 40.114 38.000 0.010 0.000 1.289 167 I HN 0.867 nan 8.210 nan 0.000 0.441 168 G N 4.358 113.154 108.800 -0.006 0.000 2.435 168 G HA2 0.266 4.226 3.960 -0.001 0.000 0.296 168 G HA3 0.266 4.226 3.960 -0.001 0.000 0.296 168 G C -1.627 173.258 174.900 -0.025 0.000 1.240 168 G CA -0.749 44.344 45.100 -0.011 0.000 0.872 168 G HN 0.580 nan 8.290 nan 0.000 0.480 169 N N 1.296 119.973 118.700 -0.038 0.000 2.762 169 N HA 0.364 5.104 4.740 -0.001 0.000 0.252 169 N C -2.142 173.290 175.510 -0.129 0.000 1.269 169 N CA -1.326 51.693 53.050 -0.052 0.000 0.799 169 N CB 2.860 41.344 38.487 -0.005 0.000 1.173 169 N HN 0.126 nan 8.380 nan 0.000 0.516 170 P HA -0.075 nan 4.420 nan 0.000 0.216 170 P C -0.027 176.901 177.300 -0.620 0.000 1.153 170 P CA 1.263 63.985 63.100 -0.630 0.000 0.848 170 P CB 0.176 31.180 31.700 -1.159 0.000 0.787 171 F N -3.356 116.617 119.950 0.039 0.000 2.729 171 F HA 0.455 4.982 4.527 -0.001 0.000 0.315 171 F C 1.532 177.353 175.800 0.035 0.000 1.102 171 F CA 0.003 58.024 58.000 0.035 0.000 1.204 171 F CB 0.167 39.183 39.000 0.028 0.000 1.052 171 F HN -0.059 nan 8.300 nan 0.000 0.551 172 G N 1.226 110.105 108.800 0.131 0.000 2.184 172 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 172 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 172 G C 0.718 175.676 174.900 0.098 0.000 0.975 172 G CA 0.419 45.579 45.100 0.099 0.000 0.642 172 G HN 0.397 nan 8.290 nan 0.000 0.536 173 L N 0.738 122.037 121.223 0.128 0.000 2.660 173 L HA 0.496 4.836 4.340 -0.001 0.000 0.238 173 L C 1.530 178.445 176.870 0.076 0.000 1.161 173 L CA 0.573 55.475 54.840 0.104 0.000 0.937 173 L CB -0.614 41.523 42.059 0.130 0.000 1.122 173 L HN 1.065 nan 8.230 nan 0.000 0.435 174 G N -0.339 108.498 108.800 0.062 0.000 2.479 174 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.686 174 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.686 174 G C -0.835 174.086 174.900 0.036 0.000 1.295 174 G CA -1.062 44.065 45.100 0.045 0.000 0.922 174 G HN -0.023 nan 8.290 nan 0.000 0.582 175 E N 0.969 121.186 120.200 0.028 0.000 2.292 175 E HA 0.363 4.712 4.350 -0.001 0.000 0.265 175 E C 0.324 176.936 176.600 0.020 0.000 1.093 175 E CA 0.493 56.905 56.400 0.019 0.000 0.922 175 E CB 0.514 30.226 29.700 0.019 0.000 1.001 175 E HN 0.509 nan 8.360 nan 0.000 0.444 176 T N 1.813 116.373 114.554 0.010 0.000 2.771 176 T HA 0.344 4.694 4.350 -0.001 0.000 0.281 176 T C -0.056 174.648 174.700 0.006 0.000 0.982 176 T CA -0.680 61.427 62.100 0.013 0.000 0.978 176 T CB 1.536 70.407 68.868 0.005 0.000 0.930 176 T HN 0.272 nan 8.240 nan 0.000 0.447 177 V N 2.671 122.593 119.914 0.015 0.000 2.483 177 V HA 0.887 5.007 4.120 -0.001 0.000 0.295 177 V C -0.339 175.765 176.094 0.017 0.000 1.035 177 V CA -0.068 62.240 62.300 0.013 0.000 0.896 177 V CB 1.694 33.526 31.823 0.014 0.000 0.986 177 V HN 0.921 nan 8.190 nan 0.000 0.447 178 T N 3.940 118.503 114.554 0.016 0.000 2.903 178 T HA 0.719 5.069 4.350 -0.001 0.000 0.299 178 T C -0.316 174.399 174.700 0.026 0.000 1.093 178 T CA 0.184 62.297 62.100 0.021 0.000 1.002 178 T CB 1.730 70.610 68.868 0.019 0.000 1.127 178 T HN 1.469 nan 8.240 nan 0.000 0.488 179 S N 1.719 117.439 115.700 0.033 0.000 2.759 179 S HA 1.049 5.519 4.470 -0.001 0.000 0.310 179 S C 0.348 174.982 174.600 0.057 0.000 1.123 179 S CA -0.026 58.203 58.200 0.047 0.000 0.959 179 S CB 1.555 64.784 63.200 0.047 0.000 1.172 179 S HN 1.556 nan 8.310 nan 0.000 0.539 180 G N -0.389 108.465 108.800 0.090 0.000 2.344 180 G HA2 0.409 4.368 3.960 -0.001 0.000 0.282 180 G HA3 0.409 4.368 3.960 -0.001 0.000 0.282 180 G C -1.494 173.457 174.900 0.085 0.000 1.281 180 G CA -0.333 44.813 45.100 0.077 0.000 0.877 180 G HN 1.523 nan 8.290 nan 0.000 0.494 181 I N -2.370 118.197 120.570 -0.005 0.000 3.145 181 I HA 0.796 4.966 4.170 -0.001 0.000 0.313 181 I C -0.224 175.845 176.117 -0.081 0.000 1.122 181 I CA -1.557 59.688 61.300 -0.092 0.000 0.987 181 I CB 2.054 39.927 38.000 -0.213 0.000 1.236 181 I HN 0.331 nan 8.210 nan 0.000 0.453 182 V N 3.108 122.964 119.914 -0.098 0.000 2.377 182 V HA 0.054 4.173 4.120 -0.001 0.000 0.254 182 V C 1.100 177.141 176.094 -0.088 0.000 1.060 182 V CA 0.379 62.634 62.300 -0.076 0.000 1.068 182 V CB -0.058 31.728 31.823 -0.062 0.000 1.113 182 V HN 0.910 nan 8.190 nan 0.000 0.484 183 S N 3.138 118.783 115.700 -0.093 0.000 2.414 183 S HA 0.301 4.771 4.470 -0.001 0.000 0.227 183 S C 0.773 175.317 174.600 -0.092 0.000 1.022 183 S CA 0.879 59.020 58.200 -0.098 0.000 0.958 183 S CB 0.186 63.317 63.200 -0.115 0.000 0.797 183 S HN 1.010 nan 8.310 nan 0.000 0.493 184 A N 0.350 123.115 122.820 -0.093 0.000 2.594 184 A HA 0.688 5.008 4.320 -0.001 0.000 0.296 184 A C -1.887 175.672 177.584 -0.042 0.000 1.061 184 A CA -0.711 51.284 52.037 -0.071 0.000 0.689 184 A CB 0.837 19.783 19.000 -0.091 0.000 1.280 184 A HN 0.200 nan 8.150 nan 0.000 0.406 185 L N 1.800 123.017 121.223 -0.010 0.000 2.372 185 L HA 0.497 4.836 4.340 -0.001 0.000 0.274 185 L C 1.377 178.277 176.870 0.050 0.000 0.988 185 L CA -0.651 54.204 54.840 0.025 0.000 0.833 185 L CB 2.177 44.244 42.059 0.014 0.000 1.236 185 L HN 1.065 nan 8.230 nan 0.000 0.410 186 G N 1.720 110.584 108.800 0.106 0.000 2.843 186 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.205 186 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.205 186 G C 0.991 175.941 174.900 0.084 0.000 1.160 186 G CA 0.558 45.733 45.100 0.125 0.000 0.819 186 G HN 0.699 nan 8.290 nan 0.000 0.516 187 R N -1.656 118.876 120.500 0.055 0.000 5.324 187 R HA 0.171 4.510 4.340 -0.001 0.000 0.103 187 R C 1.038 177.351 176.300 0.021 0.000 0.980 187 R CA 0.004 56.126 56.100 0.035 0.000 0.877 187 R CB -0.373 29.945 30.300 0.031 0.000 1.354 187 R HN 0.241 nan 8.270 nan 0.000 0.391 198 F N -0.723 119.253 119.950 0.043 0.000 2.822 198 F HA 0.442 4.968 4.527 -0.001 0.000 0.323 198 F C -1.906 173.915 175.800 0.034 0.000 1.133 198 F CA -0.903 57.138 58.000 0.069 0.000 0.941 198 F CB 1.251 40.331 39.000 0.132 0.000 1.263 198 F HN 0.362 nan 8.300 nan 0.000 0.451 199 I N 3.029 123.818 120.570 0.365 0.000 2.436 199 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 199 I C -0.995 175.157 176.117 0.058 0.000 1.010 199 I CA -0.527 60.863 61.300 0.149 0.000 1.098 199 I CB 2.070 40.119 38.000 0.083 0.000 1.266 199 I HN 0.449 nan 8.210 nan 0.000 0.434 200 Q N 3.729 123.465 119.800 -0.106 0.000 2.331 200 Q HA 0.543 4.882 4.340 -0.001 0.000 0.267 200 Q C -0.967 174.917 176.000 -0.194 0.000 1.006 200 Q CA -0.366 55.244 55.803 -0.322 0.000 0.818 200 Q CB 2.328 30.790 28.738 -0.460 0.000 1.276 200 Q HN 0.621 nan 8.270 nan 0.000 0.450 201 T N 0.868 115.317 114.554 -0.176 0.000 2.933 201 T HA 0.140 4.490 4.350 -0.001 0.000 0.305 201 T C -0.113 174.535 174.700 -0.086 0.000 1.092 201 T CA -0.687 61.354 62.100 -0.099 0.000 1.008 201 T CB 0.909 69.749 68.868 -0.047 0.000 1.102 201 T HN 0.741 nan 8.240 nan 0.000 0.469 202 D N 2.481 122.844 120.400 -0.062 0.000 2.363 202 D HA 0.095 4.735 4.640 -0.001 0.000 0.226 202 D C 1.116 177.408 176.300 -0.012 0.000 1.020 202 D CA 0.081 54.058 54.000 -0.038 0.000 0.892 202 D CB -0.167 40.615 40.800 -0.029 0.000 0.900 202 D HN 0.485 nan 8.370 nan 0.000 0.531 203 A N 0.157 122.973 122.820 -0.007 0.000 2.916 203 A HA 0.579 4.898 4.320 -0.001 0.000 0.254 203 A C 0.422 178.010 177.584 0.007 0.000 1.544 203 A CA -0.078 51.965 52.037 0.011 0.000 1.224 203 A CB -0.807 18.206 19.000 0.021 0.000 1.012 203 A HN 0.371 nan 8.150 nan 0.000 0.636 204 A N 0.359 123.182 122.820 0.004 0.000 2.414 204 A HA 0.680 4.999 4.320 -0.001 0.000 0.306 204 A C -0.488 177.101 177.584 0.009 0.000 1.054 204 A CA -0.744 51.296 52.037 0.005 0.000 0.724 204 A CB 0.601 19.605 19.000 0.007 0.000 1.267 204 A HN 0.628 nan 8.150 nan 0.000 0.418 205 I N 1.052 121.619 120.570 -0.006 0.000 2.416 205 I HA 0.217 4.387 4.170 -0.001 0.000 0.288 205 I C 0.742 176.881 176.117 0.037 0.000 1.051 205 I CA -0.680 60.623 61.300 0.005 0.000 1.375 205 I CB 0.221 38.176 38.000 -0.075 0.000 1.407 205 I HN 0.661 nan 8.210 nan 0.000 0.516 206 N N 5.765 124.518 118.700 0.089 0.000 2.412 206 N HA -0.037 4.703 4.740 -0.001 0.000 0.254 206 N C 0.428 176.037 175.510 0.165 0.000 1.232 206 N CA 0.082 53.195 53.050 0.105 0.000 0.880 206 N CB 0.322 38.868 38.487 0.098 0.000 1.076 206 N HN 0.677 nan 8.380 nan 0.000 0.458 207 R N 0.055 120.630 120.500 0.126 0.000 4.000 207 R HA -0.179 4.161 4.340 -0.001 0.000 0.348 207 R C 0.523 176.946 176.300 0.204 0.000 1.204 207 R CA 0.930 57.125 56.100 0.159 0.000 0.987 207 R CB -1.816 28.593 30.300 0.181 0.000 1.446 207 R HN 0.716 nan 8.270 nan 0.000 0.555 208 G N -0.129 108.716 108.800 0.074 0.000 2.502 208 G HA2 0.420 4.380 3.960 -0.001 0.000 0.305 208 G HA3 0.420 4.380 3.960 -0.001 0.000 0.305 208 G C -0.433 174.413 174.900 -0.090 0.000 1.190 208 G CA -0.632 44.379 45.100 -0.148 0.000 0.933 208 G HN 0.069 nan 8.290 nan 0.000 0.503 209 N N 0.309 118.933 118.700 -0.127 0.000 2.422 209 N HA 0.428 5.167 4.740 -0.001 0.000 0.264 209 N C 0.435 175.931 175.510 -0.024 0.000 1.063 209 N CA -0.078 52.947 53.050 -0.042 0.000 0.959 209 N CB 1.534 40.028 38.487 0.011 0.000 1.087 209 N HN 0.693 nan 8.380 nan 0.000 0.483 210 A N 1.937 124.756 122.820 -0.002 0.000 2.519 210 A HA 0.229 4.548 4.320 -0.001 0.000 0.275 210 A C 1.347 178.982 177.584 0.084 0.000 1.082 210 A CA 0.487 52.548 52.037 0.041 0.000 0.841 210 A CB -1.045 17.985 19.000 0.050 0.000 0.984 210 A HN 0.686 nan 8.150 nan 0.000 0.531 211 G N 2.195 111.016 108.800 0.035 0.000 2.393 211 G HA2 0.380 4.340 3.960 -0.001 0.000 0.268 211 G HA3 0.380 4.340 3.960 -0.001 0.000 0.268 211 G C 1.002 175.934 174.900 0.054 0.000 1.472 211 G CA 0.220 45.338 45.100 0.030 0.000 1.059 211 G HN 1.035 nan 8.290 nan 0.000 0.555 212 G N -0.437 108.382 108.800 0.032 0.000 2.606 212 G HA2 0.487 4.446 3.960 -0.001 0.000 0.213 212 G HA3 0.487 4.446 3.960 -0.001 0.000 0.213 212 G C 0.692 175.610 174.900 0.029 0.000 2.020 212 G CA 0.657 45.775 45.100 0.030 0.000 0.814 212 G HN 1.094 nan 8.290 nan 0.000 0.685 213 A N -0.164 122.668 122.820 0.020 0.000 2.440 213 A HA 0.596 4.916 4.320 -0.001 0.000 0.251 213 A C -0.496 177.101 177.584 0.021 0.000 1.089 213 A CA -0.067 51.981 52.037 0.018 0.000 0.779 213 A CB 0.271 19.279 19.000 0.012 0.000 1.022 213 A HN 0.413 nan 8.150 nan 0.000 0.492 214 L N 3.754 124.991 121.223 0.022 0.000 2.325 214 L HA 0.599 4.939 4.340 -0.001 0.000 0.281 214 L C -1.215 175.667 176.870 0.021 0.000 1.004 214 L CA -0.523 54.331 54.840 0.024 0.000 0.823 214 L CB 1.619 43.695 42.059 0.029 0.000 1.236 214 L HN 0.500 nan 8.230 nan 0.000 0.415 215 V N 3.708 123.636 119.914 0.023 0.000 2.789 215 V HA 0.349 4.469 4.120 -0.001 0.000 0.311 215 V C -0.288 175.825 176.094 0.031 0.000 1.073 215 V CA -0.907 61.407 62.300 0.023 0.000 0.921 215 V CB 2.380 34.214 31.823 0.019 0.000 1.009 215 V HN 0.915 nan 8.190 nan 0.000 0.426 216 N N 4.106 122.824 118.700 0.030 0.000 2.366 216 N HA 0.198 4.937 4.740 -0.001 0.000 0.277 216 N C 0.665 176.198 175.510 0.038 0.000 1.275 216 N CA -0.489 52.586 53.050 0.042 0.000 0.964 216 N CB 0.324 38.833 38.487 0.037 0.000 1.167 216 N HN 0.293 nan 8.380 nan 0.000 0.568 217 L N -0.286 120.964 121.223 0.046 0.000 2.191 217 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 217 L C 1.167 178.045 176.870 0.014 0.000 1.103 217 L CA 1.259 56.115 54.840 0.027 0.000 0.769 217 L CB -1.684 40.390 42.059 0.025 0.000 0.908 217 L HN 0.593 nan 8.230 nan 0.000 0.438 218 N N 0.192 118.902 118.700 0.017 0.000 2.461 218 N HA 0.014 4.753 4.740 -0.001 0.000 0.188 218 N C 1.299 176.814 175.510 0.009 0.000 1.134 218 N CA 0.890 53.946 53.050 0.011 0.000 0.878 218 N CB 0.184 38.678 38.487 0.012 0.000 0.972 218 N HN 0.371 nan 8.380 nan 0.000 0.456 219 G N 1.040 109.847 108.800 0.011 0.000 2.182 219 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 219 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 219 G C -0.315 174.591 174.900 0.009 0.000 1.042 219 G CA -0.039 45.067 45.100 0.010 0.000 0.775 219 G HN 0.391 nan 8.290 nan 0.000 0.501 220 E N -1.237 118.970 120.200 0.011 0.000 2.227 220 E HA 0.627 4.977 4.350 -0.001 0.000 0.268 220 E C 0.002 176.608 176.600 0.010 0.000 0.990 220 E CA -1.159 55.246 56.400 0.009 0.000 0.856 220 E CB 1.593 31.299 29.700 0.009 0.000 1.159 220 E HN 0.148 nan 8.360 nan 0.000 0.401 221 L N 3.634 124.861 121.223 0.007 0.000 2.315 221 L HA 0.176 4.516 4.340 -0.001 0.000 0.283 221 L C 0.327 177.200 176.870 0.006 0.000 1.089 221 L CA 0.601 55.445 54.840 0.007 0.000 0.833 221 L CB 0.286 42.347 42.059 0.003 0.000 1.170 221 L HN 0.640 nan 8.230 nan 0.000 0.442 222 I N 1.628 122.204 120.570 0.009 0.000 3.968 222 I HA 0.632 4.801 4.170 -0.001 0.000 0.328 222 I C 0.639 176.760 176.117 0.006 0.000 1.290 222 I CA 0.239 61.543 61.300 0.008 0.000 1.163 222 I CB 0.012 38.020 38.000 0.012 0.000 1.024 222 I HN 0.620 nan 8.210 nan 0.000 0.413 223 G N 1.309 110.114 108.800 0.008 0.000 2.325 223 G HA2 0.421 4.380 3.960 -0.001 0.000 0.297 223 G HA3 0.421 4.380 3.960 -0.001 0.000 0.297 223 G C -2.060 172.849 174.900 0.015 0.000 1.448 223 G CA -0.702 44.402 45.100 0.007 0.000 0.838 223 G HN -0.007 nan 8.290 nan 0.000 0.579 224 I N 1.093 121.672 120.570 0.016 0.000 2.339 224 I HA 0.310 4.480 4.170 -0.001 0.000 0.290 224 I C 0.192 176.346 176.117 0.061 0.000 0.994 224 I CA -0.882 60.436 61.300 0.030 0.000 1.191 224 I CB 1.426 39.437 38.000 0.019 0.000 1.343 224 I HN 0.452 nan 8.210 nan 0.000 0.458 225 N N 3.270 122.015 118.700 0.075 0.000 2.518 225 N HA 0.396 5.135 4.740 -0.001 0.000 0.266 225 N C -0.114 175.479 175.510 0.139 0.000 1.196 225 N CA 0.072 53.190 53.050 0.112 0.000 0.947 225 N CB 0.715 39.255 38.487 0.088 0.000 1.098 225 N HN 0.610 nan 8.380 nan 0.000 0.450 226 T N -0.268 114.396 114.554 0.183 0.000 2.887 226 T HA 0.727 5.077 4.350 -0.001 0.000 0.292 226 T C -1.558 173.217 174.700 0.125 0.000 1.087 226 T CA -0.754 61.454 62.100 0.179 0.000 1.009 226 T CB 0.994 69.983 68.868 0.201 0.000 1.203 226 T HN 0.455 nan 8.240 nan 0.000 0.518 227 A N 2.641 125.473 122.820 0.019 0.000 2.258 227 A HA 0.559 4.878 4.320 -0.001 0.000 0.316 227 A C 1.407 178.937 177.584 -0.090 0.000 1.279 227 A CA -0.773 51.210 52.037 -0.090 0.000 0.876 227 A CB -0.235 18.591 19.000 -0.289 0.000 1.170 227 A HN 0.909 nan 8.150 nan 0.000 0.520 228 I N 0.629 121.113 120.570 -0.144 0.000 2.761 228 I HA 0.038 4.208 4.170 -0.001 0.000 0.261 228 I C 0.192 176.204 176.117 -0.175 0.000 1.198 228 I CA 0.877 62.043 61.300 -0.224 0.000 1.482 228 I CB -0.237 37.441 38.000 -0.537 0.000 1.100 228 I HN 0.460 nan 8.210 nan 0.000 0.445 229 L N 2.622 123.754 121.223 -0.152 0.000 3.029 229 L HA 0.544 4.883 4.340 -0.001 0.000 0.231 229 L C 0.673 177.480 176.870 -0.106 0.000 1.327 229 L CA -0.621 54.148 54.840 -0.119 0.000 1.166 229 L CB -0.231 41.767 42.059 -0.102 0.000 1.532 229 L HN 0.154 nan 8.230 nan 0.000 0.473 230 A N 0.888 123.649 122.820 -0.098 0.000 2.407 230 A HA 0.525 4.845 4.320 -0.001 0.000 0.248 230 A C -1.552 175.997 177.584 -0.058 0.000 1.082 230 A CA -0.804 51.184 52.037 -0.082 0.000 0.785 230 A CB -0.167 18.803 19.000 -0.051 0.000 1.020 230 A HN 0.332 nan 8.150 nan 0.000 0.489 231 P HA 0.241 nan 4.420 nan 0.000 0.228 231 P C -1.129 176.134 177.300 -0.063 0.000 1.764 231 P CA 0.315 63.386 63.100 -0.048 0.000 0.929 231 P CB -0.195 31.480 31.700 -0.042 0.000 1.675 232 D N 0.169 120.517 120.400 -0.087 0.000 2.446 232 D HA 0.350 4.989 4.640 -0.001 0.000 0.251 232 D C 0.379 176.601 176.300 -0.131 0.000 1.137 232 D CA -0.684 53.267 54.000 -0.083 0.000 0.890 232 D CB 0.305 41.069 40.800 -0.060 0.000 1.071 232 D HN 0.010 nan 8.370 nan 0.000 0.528 233 G N 2.618 111.324 108.800 -0.157 0.000 2.588 233 G HA2 0.496 4.455 3.960 -0.001 0.000 0.297 233 G HA3 0.496 4.455 3.960 -0.001 0.000 0.297 233 G C 0.336 175.180 174.900 -0.094 0.000 0.874 233 G CA 0.069 45.036 45.100 -0.221 0.000 1.607 233 G HN 0.546 nan 8.290 nan 0.000 0.486 234 G N 1.223 109.974 108.800 -0.083 0.000 2.749 234 G HA2 0.512 4.472 3.960 -0.001 0.000 0.300 234 G HA3 0.512 4.472 3.960 -0.001 0.000 0.300 234 G C -1.111 173.780 174.900 -0.014 0.000 1.352 234 G CA -0.845 44.238 45.100 -0.029 0.000 0.789 234 G HN 0.430 nan 8.290 nan 0.000 0.509 235 N N -0.413 118.295 118.700 0.013 0.000 2.384 235 N HA 0.379 5.119 4.740 -0.001 0.000 0.301 235 N C 0.324 175.857 175.510 0.038 0.000 1.133 235 N CA -0.552 52.520 53.050 0.037 0.000 0.853 235 N CB 2.568 41.082 38.487 0.045 0.000 1.241 235 N HN 0.393 nan 8.380 nan 0.000 0.502 236 I N -0.005 120.608 120.570 0.071 0.000 3.968 236 I HA 0.190 4.359 4.170 -0.001 0.000 0.328 236 I C 0.972 177.131 176.117 0.070 0.000 1.290 236 I CA 0.525 61.866 61.300 0.068 0.000 1.163 236 I CB 0.136 38.199 38.000 0.105 0.000 1.024 236 I HN 0.810 nan 8.210 nan 0.000 0.413 237 G N 1.627 110.467 108.800 0.067 0.000 2.617 237 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.197 237 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.197 237 G C -0.002 174.915 174.900 0.028 0.000 1.017 237 G CA 0.053 45.178 45.100 0.043 0.000 0.713 237 G HN 0.293 nan 8.290 nan 0.000 0.481 238 I N 0.765 121.356 120.570 0.034 0.000 3.174 238 I HA 0.668 4.838 4.170 -0.001 0.000 0.313 238 I C 0.241 176.337 176.117 -0.034 0.000 1.155 238 I CA -0.773 60.502 61.300 -0.041 0.000 0.977 238 I CB 2.155 40.076 38.000 -0.133 0.000 1.248 238 I HN 0.217 nan 8.210 nan 0.000 0.453 239 G N 2.809 111.549 108.800 -0.100 0.000 2.338 239 G HA2 0.560 4.519 3.960 -0.001 0.000 0.298 239 G HA3 0.560 4.519 3.960 -0.001 0.000 0.298 239 G C -1.409 173.400 174.900 -0.151 0.000 1.140 239 G CA -0.128 44.955 45.100 -0.028 0.000 0.860 239 G HN 0.272 nan 8.290 nan 0.000 0.470 240 F N 0.769 120.738 119.950 0.031 0.000 2.507 240 F HA 0.771 5.297 4.527 -0.001 0.000 0.327 240 F C 0.521 176.458 175.800 0.228 0.000 1.068 240 F CA -0.391 57.669 58.000 0.099 0.000 0.965 240 F CB 2.656 41.641 39.000 -0.025 0.000 1.192 240 F HN 0.702 nan 8.300 nan 0.000 0.476 241 A N 2.149 125.298 122.820 0.548 0.000 2.605 241 A HA 0.699 5.019 4.320 -0.001 0.000 0.294 241 A C -1.714 175.945 177.584 0.126 0.000 1.062 241 A CA -0.718 51.495 52.037 0.293 0.000 0.682 241 A CB 1.082 20.174 19.000 0.152 0.000 1.278 241 A HN 0.474 nan 8.150 nan 0.000 0.410 242 I N 2.502 123.041 120.570 -0.052 0.000 2.396 242 I HA 0.302 4.471 4.170 -0.001 0.000 0.289 242 I C -2.047 174.010 176.117 -0.101 0.000 1.056 242 I CA -2.252 58.918 61.300 -0.217 0.000 1.365 242 I CB 0.154 38.040 38.000 -0.190 0.000 1.407 242 I HN 0.359 nan 8.210 nan 0.000 0.509 243 P HA 0.040 nan 4.420 nan 0.000 0.269 243 P C 0.884 178.159 177.300 -0.042 0.000 1.217 243 P CA -0.051 63.023 63.100 -0.043 0.000 0.783 243 P CB 0.480 32.159 31.700 -0.035 0.000 0.898 244 S N 1.294 116.981 115.700 -0.022 0.000 2.383 244 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 244 S C 1.479 176.064 174.600 -0.026 0.000 1.030 244 S CA 1.601 59.789 58.200 -0.020 0.000 1.002 244 S CB -1.326 61.868 63.200 -0.010 0.000 0.829 244 S HN 0.498 nan 8.310 nan 0.000 0.467 245 N N 0.987 119.672 118.700 -0.026 0.000 2.080 245 N HA -0.042 4.698 4.740 -0.001 0.000 0.189 245 N C 1.837 177.326 175.510 -0.035 0.000 1.036 245 N CA 1.384 54.419 53.050 -0.025 0.000 0.846 245 N CB -0.306 38.169 38.487 -0.020 0.000 1.015 245 N HN 0.260 nan 8.380 nan 0.000 0.423 246 M N 1.558 121.130 119.600 -0.048 0.000 2.144 246 M HA -0.118 4.361 4.480 -0.001 0.000 0.260 246 M C 1.705 177.969 176.300 -0.060 0.000 1.067 246 M CA 1.357 56.620 55.300 -0.062 0.000 1.095 246 M CB -0.551 31.990 32.600 -0.098 0.000 1.365 246 M HN -0.055 nan 8.290 nan 0.000 0.406 247 V N 0.367 120.247 119.914 -0.058 0.000 2.295 247 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 247 V C 2.499 178.566 176.094 -0.045 0.000 1.049 247 V CA 2.334 64.604 62.300 -0.050 0.000 1.024 247 V CB -0.964 30.835 31.823 -0.040 0.000 0.648 247 V HN 0.600 nan 8.190 nan 0.000 0.447 248 K N 0.491 120.868 120.400 -0.038 0.000 2.026 248 K HA -0.270 4.049 4.320 -0.001 0.000 0.208 248 K C 2.108 178.684 176.600 -0.040 0.000 1.048 248 K CA 2.105 58.369 56.287 -0.038 0.000 0.929 248 K CB -0.342 32.141 32.500 -0.027 0.000 0.713 248 K HN 0.480 nan 8.250 nan 0.000 0.439 249 N N 1.233 119.914 118.700 -0.032 0.000 2.025 249 N HA -0.207 4.533 4.740 -0.001 0.000 0.194 249 N C 1.936 177.432 175.510 -0.024 0.000 1.044 249 N CA 1.729 54.765 53.050 -0.023 0.000 0.851 249 N CB -0.508 37.968 38.487 -0.018 0.000 1.036 249 N HN 0.248 nan 8.380 nan 0.000 0.422 250 L N -0.434 120.770 121.223 -0.032 0.000 2.051 250 L HA -0.219 4.120 4.340 -0.001 0.000 0.214 250 L C 2.372 179.218 176.870 -0.040 0.000 1.076 250 L CA 1.766 56.587 54.840 -0.030 0.000 0.758 250 L CB -0.694 41.340 42.059 -0.042 0.000 0.890 250 L HN 0.342 nan 8.230 nan 0.000 0.433 251 T N -2.004 112.513 114.554 -0.062 0.000 2.942 251 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 251 T C 1.969 176.587 174.700 -0.136 0.000 1.062 251 T CA 1.360 63.400 62.100 -0.100 0.000 1.139 251 T CB 0.104 68.908 68.868 -0.106 0.000 0.883 251 T HN 0.300 nan 8.240 nan 0.000 0.468 252 S N 1.137 116.773 115.700 -0.105 0.000 2.436 252 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 252 S C 2.043 176.572 174.600 -0.117 0.000 1.014 252 S CA 0.555 58.681 58.200 -0.124 0.000 0.950 252 S CB -0.136 63.013 63.200 -0.085 0.000 0.784 252 S HN 0.577 nan 8.310 nan 0.000 0.504 253 Q N 0.633 120.417 119.800 -0.027 0.000 2.167 253 Q HA 0.032 4.372 4.340 -0.001 0.000 0.202 253 Q C 2.099 178.127 176.000 0.047 0.000 0.970 253 Q CA 0.998 56.859 55.803 0.098 0.000 0.855 253 Q CB -0.268 28.580 28.738 0.183 0.000 0.911 253 Q HN 0.569 nan 8.270 nan 0.000 0.438 254 M N -0.133 119.449 119.600 -0.029 0.000 2.132 254 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 254 M C 2.278 178.512 176.300 -0.110 0.000 1.065 254 M CA 1.088 56.359 55.300 -0.048 0.000 1.122 254 M CB -0.362 32.194 32.600 -0.073 0.000 1.365 254 M HN 0.048 nan 8.290 nan 0.000 0.411 255 V N 0.603 120.398 119.914 -0.198 0.000 2.343 255 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 255 V C 2.254 178.225 176.094 -0.206 0.000 1.051 255 V CA 2.281 64.442 62.300 -0.232 0.000 1.036 255 V CB -0.690 30.940 31.823 -0.321 0.000 0.654 255 V HN 0.471 nan 8.190 nan 0.000 0.451 256 E N -1.025 118.981 120.200 -0.322 0.000 2.170 256 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 256 E C 1.498 177.727 176.600 -0.619 0.000 0.981 256 E CA 1.207 57.266 56.400 -0.569 0.000 0.830 256 E CB 0.030 29.172 29.700 -0.931 0.000 0.775 256 E HN 0.791 nan 8.360 nan 0.000 0.470 257 Y N -2.636 117.647 120.300 -0.028 0.000 2.610 257 Y HA 0.365 4.914 4.550 -0.000 0.000 0.254 257 Y C 1.363 177.253 175.900 -0.018 0.000 1.110 257 Y CA -0.218 57.870 58.100 -0.020 0.000 1.238 257 Y CB 1.597 40.045 38.460 -0.020 0.000 1.322 257 Y HN 0.132 nan 8.280 nan 0.000 0.547 258 G N 0.801 109.649 108.800 0.079 0.000 2.234 258 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 258 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 258 G C 0.102 175.033 174.900 0.052 0.000 0.987 258 G CA 0.675 45.805 45.100 0.050 0.000 0.625 258 G HN 0.401 nan 8.290 nan 0.000 0.532 259 Q N -1.138 118.716 119.800 0.090 0.000 2.738 259 Q HA 0.578 4.917 4.340 -0.001 0.000 0.301 259 Q C -1.256 174.799 176.000 0.091 0.000 0.901 259 Q CA -0.253 55.588 55.803 0.062 0.000 0.756 259 Q CB 1.249 30.008 28.738 0.036 0.000 1.463 259 Q HN 1.194 nan 8.270 nan 0.000 0.432 260 V N 1.336 121.277 119.914 0.045 0.000 2.406 260 V HA 0.367 4.487 4.120 -0.001 0.000 0.272 260 V C -0.404 175.685 176.094 -0.007 0.000 1.043 260 V CA -0.313 62.010 62.300 0.038 0.000 0.915 260 V CB 0.555 32.386 31.823 0.013 0.000 0.988 260 V HN 0.670 nan 8.190 nan 0.000 0.466 261 K N 6.514 126.885 120.400 -0.050 0.000 2.383 261 K HA 0.325 4.645 4.320 -0.001 0.000 0.286 261 K C -0.106 176.449 176.600 -0.075 0.000 1.051 261 K CA -0.492 55.724 56.287 -0.119 0.000 0.974 261 K CB 0.395 32.739 32.500 -0.260 0.000 0.968 261 K HN 0.575 nan 8.250 nan 0.000 0.475 262 R N 1.142 121.606 120.500 -0.061 0.000 2.489 262 R HA 0.032 4.371 4.340 -0.001 0.000 0.287 262 R C 0.805 177.077 176.300 -0.048 0.000 1.053 262 R CA -0.197 55.877 56.100 -0.044 0.000 1.036 262 R CB 0.592 30.871 30.300 -0.034 0.000 0.966 262 R HN 0.878 nan 8.270 nan 0.000 0.432 263 G N 2.752 111.530 108.800 -0.037 0.000 4.084 263 G HA2 0.031 3.990 3.960 -0.001 0.000 0.293 263 G HA3 0.031 3.990 3.960 -0.001 0.000 0.293 263 G C -0.019 174.867 174.900 -0.024 0.000 1.303 263 G CA -0.462 44.618 45.100 -0.034 0.000 1.289 263 G HN 0.615 nan 8.290 nan 0.000 0.609 264 E N 0.750 120.936 120.200 -0.024 0.000 1.909 264 E HA 0.096 4.446 4.350 -0.001 0.000 0.253 264 E C 0.007 176.599 176.600 -0.013 0.000 1.268 264 E CA -0.145 56.245 56.400 -0.017 0.000 0.999 264 E CB -0.109 29.581 29.700 -0.017 0.000 1.072 264 E HN 0.484 nan 8.360 nan 0.000 0.428 265 L N 0.124 121.341 121.223 -0.010 0.000 2.442 265 L HA 0.609 4.948 4.340 -0.001 0.000 0.261 265 L C 0.127 176.996 176.870 -0.002 0.000 1.000 265 L CA -0.957 53.878 54.840 -0.007 0.000 0.882 265 L CB 1.316 43.368 42.059 -0.011 0.000 1.207 265 L HN 0.362 nan 8.230 nan 0.000 0.443 266 G N 2.852 111.655 108.800 0.005 0.000 3.056 266 G HA2 0.353 4.313 3.960 -0.001 0.000 0.175 266 G HA3 0.353 4.313 3.960 -0.001 0.000 0.175 266 G C 0.500 175.403 174.900 0.005 0.000 1.894 266 G CA 1.029 46.136 45.100 0.010 0.000 0.910 266 G HN 0.703 nan 8.290 nan 0.000 0.462 267 I N -3.318 117.259 120.570 0.011 0.000 3.295 267 I HA 0.484 4.653 4.170 -0.001 0.000 0.269 267 I C -0.111 176.015 176.117 0.015 0.000 1.032 267 I CA 0.002 61.306 61.300 0.006 0.000 1.577 267 I CB 0.690 38.687 38.000 -0.004 0.000 1.927 267 I HN 0.289 nan 8.210 nan 0.000 0.361 268 M N 1.206 120.820 119.600 0.023 0.000 2.911 268 M HA 0.509 4.989 4.480 -0.001 0.000 0.142 268 M C -0.773 175.556 176.300 0.048 0.000 0.943 268 M CA 0.121 55.443 55.300 0.036 0.000 0.609 268 M CB 0.030 32.646 32.600 0.027 0.000 3.137 268 M HN 0.435 nan 8.290 nan 0.000 0.286 269 G N 0.278 109.118 108.800 0.067 0.000 2.642 269 G HA2 0.897 4.856 3.960 -0.001 0.000 0.291 269 G HA3 0.897 4.856 3.960 -0.001 0.000 0.291 269 G C -0.749 174.223 174.900 0.120 0.000 1.345 269 G CA -0.055 45.105 45.100 0.100 0.000 1.043 269 G HN 0.608 nan 8.290 nan 0.000 0.528 270 T N -2.294 112.372 114.554 0.187 0.000 2.921 270 T HA 0.496 4.845 4.350 -0.001 0.000 0.297 270 T C -0.232 174.426 174.700 -0.070 0.000 1.013 270 T CA -0.632 61.484 62.100 0.026 0.000 0.990 270 T CB 2.051 70.902 68.868 -0.028 0.000 1.023 270 T HN 0.735 nan 8.240 nan 0.000 0.447 271 E N 2.338 122.254 120.200 -0.474 0.000 2.641 271 E HA -0.074 4.275 4.350 -0.001 0.000 0.272 271 E C -0.637 175.748 176.600 -0.359 0.000 0.990 271 E CA -0.197 55.710 56.400 -0.822 0.000 0.971 271 E CB 0.465 29.261 29.700 -1.507 0.000 0.967 271 E HN 0.693 nan 8.360 nan 0.000 0.464 272 L N 4.284 125.411 121.223 -0.160 0.000 2.416 272 L HA -0.009 4.330 4.340 -0.001 0.000 0.272 272 L C 0.320 177.098 176.870 -0.153 0.000 1.161 272 L CA 0.187 54.973 54.840 -0.090 0.000 0.845 272 L CB 0.124 42.234 42.059 0.085 0.000 1.119 272 L HN 0.857 nan 8.230 nan 0.000 0.464 273 N N 0.110 118.697 118.700 -0.189 0.000 2.997 273 N HA -0.165 4.575 4.740 -0.001 0.000 0.214 273 N C 0.211 175.614 175.510 -0.178 0.000 0.904 273 N CA 1.048 54.009 53.050 -0.148 0.000 1.021 273 N CB -1.090 37.348 38.487 -0.083 0.000 1.040 273 N HN 0.745 nan 8.380 nan 0.000 0.573 274 S N -0.382 115.167 115.700 -0.253 0.000 2.477 274 S HA 0.343 4.813 4.470 -0.001 0.000 0.261 274 S C 1.258 175.731 174.600 -0.212 0.000 1.197 274 S CA -0.220 57.844 58.200 -0.226 0.000 1.015 274 S CB 1.353 64.396 63.200 -0.261 0.000 1.077 274 S HN 0.052 nan 8.310 nan 0.000 0.505 275 E N 0.427 120.520 120.200 -0.177 0.000 2.008 275 E HA 0.036 4.386 4.350 -0.001 0.000 0.191 275 E C 1.864 178.364 176.600 -0.167 0.000 0.986 275 E CA 1.232 57.548 56.400 -0.140 0.000 0.807 275 E CB -0.594 29.048 29.700 -0.098 0.000 0.766 275 E HN 0.660 nan 8.360 nan 0.000 0.450 276 L N -0.007 121.103 121.223 -0.188 0.000 2.599 276 L HA 0.068 4.408 4.340 -0.001 0.000 0.230 276 L C 2.100 178.734 176.870 -0.392 0.000 1.141 276 L CA 0.426 55.156 54.840 -0.182 0.000 0.877 276 L CB -0.158 41.852 42.059 -0.083 0.000 1.009 276 L HN 0.048 nan 8.230 nan 0.000 0.447 277 A N -0.379 122.055 122.820 -0.644 0.000 1.887 277 A HA -0.010 4.309 4.320 -0.001 0.000 0.210 277 A C 2.224 179.427 177.584 -0.635 0.000 1.221 277 A CA 0.383 51.653 52.037 -1.278 0.000 0.635 277 A CB -0.091 18.134 19.000 -1.293 0.000 0.881 277 A HN 0.011 nan 8.150 nan 0.000 0.456 278 K N 0.507 120.688 120.400 -0.365 0.000 2.211 278 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 278 K C 2.068 178.590 176.600 -0.130 0.000 1.047 278 K CA 1.125 57.297 56.287 -0.193 0.000 0.935 278 K CB -0.554 31.861 32.500 -0.141 0.000 0.728 278 K HN 0.440 nan 8.250 nan 0.000 0.452 279 A N 0.733 123.468 122.820 -0.141 0.000 1.940 279 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 279 A C 1.538 179.102 177.584 -0.033 0.000 1.176 279 A CA 1.288 53.280 52.037 -0.075 0.000 0.631 279 A CB -0.180 18.778 19.000 -0.069 0.000 0.814 279 A HN 0.154 nan 8.150 nan 0.000 0.446 280 M N -1.520 118.071 119.600 -0.016 0.000 2.267 280 M HA 0.326 4.806 4.480 -0.001 0.000 0.207 280 M C 1.502 177.827 176.300 0.043 0.000 0.964 280 M CA 0.208 55.536 55.300 0.048 0.000 1.785 280 M CB -0.260 32.428 32.600 0.145 0.000 1.088 280 M HN 0.023 nan 8.290 nan 0.000 0.869 281 K N -0.062 120.382 120.400 0.072 0.000 1.974 281 K HA -0.083 4.236 4.320 -0.001 0.000 0.231 281 K C 0.740 177.363 176.600 0.038 0.000 1.035 281 K CA 2.138 58.457 56.287 0.053 0.000 1.044 281 K CB -0.924 31.614 32.500 0.064 0.000 0.738 281 K HN 0.420 nan 8.250 nan 0.000 0.447 282 V N -0.679 119.265 119.914 0.050 0.000 2.612 282 V HA -0.227 3.893 4.120 -0.001 0.000 0.144 282 V C -0.222 175.888 176.094 0.026 0.000 0.487 282 V CA 1.146 63.465 62.300 0.032 0.000 1.265 282 V CB -1.664 30.163 31.823 0.006 0.000 1.456 282 V HN 0.594 nan 8.190 nan 0.000 1.046 283 D N 0.953 121.370 120.400 0.028 0.000 2.339 283 D HA 0.538 5.177 4.640 -0.001 0.000 0.241 283 D C 0.658 176.973 176.300 0.025 0.000 1.183 283 D CA 1.001 55.014 54.000 0.022 0.000 0.859 283 D CB 1.153 41.964 40.800 0.018 0.000 1.067 283 D HN 1.386 nan 8.370 nan 0.000 0.484 284 A N 3.672 126.505 122.820 0.022 0.000 3.044 284 A HA -0.208 4.112 4.320 -0.001 0.000 0.278 284 A C 0.907 178.510 177.584 0.031 0.000 1.407 284 A CA 1.117 53.168 52.037 0.023 0.000 0.743 284 A CB -2.176 16.837 19.000 0.020 0.000 1.040 284 A HN 0.728 nan 8.150 nan 0.000 0.491 285 Q N 0.369 120.189 119.800 0.032 0.000 2.604 285 Q HA 0.484 4.824 4.340 -0.001 0.000 0.223 285 Q C 0.706 176.732 176.000 0.043 0.000 1.169 285 Q CA 0.119 55.947 55.803 0.042 0.000 1.059 285 Q CB 0.245 29.002 28.738 0.032 0.000 2.962 285 Q HN 1.141 nan 8.270 nan 0.000 0.553 286 R N 0.181 120.709 120.500 0.046 0.000 2.233 286 R HA -0.134 4.206 4.340 -0.001 0.000 0.355 286 R C -0.822 175.513 176.300 0.059 0.000 1.099 286 R CA 0.493 56.622 56.100 0.048 0.000 0.867 286 R CB -1.633 28.689 30.300 0.036 0.000 2.603 286 R HN 1.051 nan 8.270 nan 0.000 0.487 287 G N 0.866 109.714 108.800 0.079 0.000 2.344 287 G HA2 0.496 4.456 3.960 -0.001 0.000 0.282 287 G HA3 0.496 4.456 3.960 -0.001 0.000 0.282 287 G C -1.761 173.219 174.900 0.132 0.000 1.281 287 G CA -0.281 44.873 45.100 0.089 0.000 0.877 287 G HN 0.818 nan 8.290 nan 0.000 0.494 288 A N -0.261 122.637 122.820 0.131 0.000 2.249 288 A HA 0.712 5.032 4.320 -0.001 0.000 0.314 288 A C -0.611 177.068 177.584 0.158 0.000 1.290 288 A CA -0.445 51.702 52.037 0.182 0.000 0.893 288 A CB 0.302 19.401 19.000 0.164 0.000 1.165 288 A HN 1.437 nan 8.150 nan 0.000 0.530 289 F N 3.126 123.097 119.950 0.034 0.000 2.410 289 F HA 0.502 5.029 4.527 -0.001 0.000 0.334 289 F C -0.085 175.719 175.800 0.007 0.000 1.134 289 F CA 0.292 58.291 58.000 -0.002 0.000 1.227 289 F CB 1.082 40.054 39.000 -0.048 0.000 1.194 289 F HN 0.293 nan 8.300 nan 0.000 0.571 290 V N 5.267 124.675 119.914 -0.843 0.000 2.447 290 V HA 0.147 4.267 4.120 -0.001 0.000 0.292 290 V C 0.213 175.954 176.094 -0.589 0.000 1.021 290 V CA 0.178 62.197 62.300 -0.467 0.000 0.850 290 V CB 1.104 32.736 31.823 -0.318 0.000 1.005 290 V HN 0.959 nan 8.190 nan 0.000 0.426 291 S N 3.965 119.645 115.700 -0.033 0.000 2.387 291 S HA 0.193 4.663 4.470 -0.001 0.000 0.221 291 S C 0.615 175.241 174.600 0.043 0.000 1.041 291 S CA 0.074 58.381 58.200 0.178 0.000 0.959 291 S CB 0.191 63.565 63.200 0.290 0.000 0.843 291 S HN 0.697 nan 8.310 nan 0.000 0.488 292 Q N -0.958 118.854 119.800 0.019 0.000 2.712 292 Q HA 0.718 5.058 4.340 -0.001 0.000 0.267 292 Q C -0.377 175.614 176.000 -0.015 0.000 1.062 292 Q CA -0.324 55.482 55.803 0.006 0.000 0.888 292 Q CB 2.151 30.901 28.738 0.020 0.000 1.374 292 Q HN 0.155 nan 8.270 nan 0.000 0.498 293 V N -0.284 119.624 119.914 -0.010 0.000 3.991 293 V HA 0.050 4.169 4.120 -0.001 0.000 0.287 293 V C 0.682 176.771 176.094 -0.008 0.000 1.744 293 V CA 0.298 62.589 62.300 -0.015 0.000 1.275 293 V CB 0.186 31.994 31.823 -0.025 0.000 0.997 293 V HN 0.735 nan 8.190 nan 0.000 0.373 294 L N 1.072 122.293 121.223 -0.003 0.000 2.127 294 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 294 L C -0.336 176.533 176.870 -0.002 0.000 1.089 294 L CA 1.939 56.778 54.840 -0.002 0.000 0.757 294 L CB -1.645 40.415 42.059 0.002 0.000 0.899 294 L HN 0.375 nan 8.230 nan 0.000 0.434 295 P HA -0.165 nan 4.420 nan 0.000 0.221 295 P C 0.181 177.478 177.300 -0.004 0.000 1.141 295 P CA 1.088 64.187 63.100 -0.002 0.000 0.794 295 P CB -0.096 31.604 31.700 -0.001 0.000 0.764 296 N N -2.827 115.870 118.700 -0.005 0.000 2.753 296 N HA -0.130 4.610 4.740 -0.001 0.000 0.251 296 N C -0.567 174.939 175.510 -0.007 0.000 1.097 296 N CA 1.379 54.426 53.050 -0.006 0.000 0.786 296 N CB -2.294 36.190 38.487 -0.004 0.000 1.137 296 N HN 0.339 nan 8.380 nan 0.000 0.566 297 S N -0.445 115.251 115.700 -0.007 0.000 2.642 297 S HA 0.412 4.881 4.470 -0.001 0.000 0.309 297 S C 0.952 175.547 174.600 -0.009 0.000 1.125 297 S CA 0.275 58.471 58.200 -0.008 0.000 1.055 297 S CB 0.866 64.061 63.200 -0.008 0.000 1.157 297 S HN 0.875 nan 8.310 nan 0.000 0.513 298 S N 0.839 116.533 115.700 -0.009 0.000 3.521 298 S HA -0.284 4.186 4.470 -0.001 0.000 0.362 298 S C 0.788 175.381 174.600 -0.011 0.000 1.044 298 S CA 0.654 58.848 58.200 -0.009 0.000 1.091 298 S CB -2.083 61.112 63.200 -0.009 0.000 0.908 298 S HN 1.752 nan 8.310 nan 0.000 0.473 299 A N 0.114 122.927 122.820 -0.012 0.000 1.933 299 A HA 0.835 5.154 4.320 -0.001 0.000 0.198 299 A C 1.954 179.529 177.584 -0.016 0.000 1.617 299 A CA 0.737 52.764 52.037 -0.016 0.000 1.039 299 A CB -0.721 18.269 19.000 -0.016 0.000 1.066 299 A HN 1.647 nan 8.150 nan 0.000 0.484 300 A N -0.190 122.623 122.820 -0.012 0.000 2.235 300 A HA 0.157 4.477 4.320 -0.001 0.000 0.208 300 A C 1.768 179.346 177.584 -0.009 0.000 1.172 300 A CA 1.875 53.906 52.037 -0.010 0.000 0.786 300 A CB -0.220 18.776 19.000 -0.008 0.000 0.804 300 A HN 0.367 nan 8.150 nan 0.000 0.479 301 K N -0.558 119.836 120.400 -0.009 0.000 2.329 301 K HA 0.373 4.693 4.320 -0.001 0.000 0.198 301 K C 1.470 178.064 176.600 -0.009 0.000 1.085 301 K CA 1.103 57.385 56.287 -0.008 0.000 0.961 301 K CB -0.319 32.176 32.500 -0.007 0.000 0.971 301 K HN 0.115 nan 8.250 nan 0.000 0.502 302 A N 0.421 123.235 122.820 -0.012 0.000 2.252 302 A HA 0.316 4.636 4.320 -0.001 0.000 0.207 302 A C 1.312 178.887 177.584 -0.015 0.000 1.194 302 A CA 0.574 52.604 52.037 -0.013 0.000 0.809 302 A CB -1.125 17.866 19.000 -0.015 0.000 0.814 302 A HN 0.600 nan 8.150 nan 0.000 0.482 303 G N -0.643 108.148 108.800 -0.015 0.000 2.203 303 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.263 303 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.263 303 G C 0.134 175.021 174.900 -0.022 0.000 1.012 303 G CA 0.593 45.684 45.100 -0.016 0.000 0.749 303 G HN 0.527 nan 8.290 nan 0.000 0.512 304 I N -0.583 119.971 120.570 -0.026 0.000 2.440 304 I HA 0.611 4.781 4.170 -0.001 0.000 0.294 304 I C 0.453 176.547 176.117 -0.038 0.000 0.995 304 I CA -0.514 60.764 61.300 -0.037 0.000 1.306 304 I CB 1.683 39.658 38.000 -0.042 0.000 1.407 304 I HN 0.075 nan 8.210 nan 0.000 0.501 305 K N 3.457 123.827 120.400 -0.050 0.000 2.283 305 K HA 0.729 5.048 4.320 -0.001 0.000 0.257 305 K C -0.990 175.568 176.600 -0.070 0.000 1.066 305 K CA -0.565 55.694 56.287 -0.046 0.000 0.891 305 K CB 1.624 34.105 32.500 -0.032 0.000 1.438 305 K HN 0.596 nan 8.250 nan 0.000 0.464 306 A N 0.069 122.858 122.820 -0.052 0.000 2.520 306 A HA 0.436 4.755 4.320 -0.001 0.000 0.235 306 A C 1.082 178.611 177.584 -0.092 0.000 1.065 306 A CA 1.301 53.303 52.037 -0.059 0.000 0.764 306 A CB -1.053 17.944 19.000 -0.004 0.000 1.002 306 A HN 1.250 nan 8.150 nan 0.000 0.502 307 G N 1.283 109.971 108.800 -0.187 0.000 2.258 307 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.233 307 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.233 307 G C 0.149 174.781 174.900 -0.446 0.000 1.006 307 G CA 0.319 45.294 45.100 -0.209 0.000 0.620 307 G HN 0.855 nan 8.290 nan 0.000 0.511 308 D N 0.208 120.386 120.400 -0.371 0.000 2.370 308 D HA 0.366 5.006 4.640 -0.001 0.000 0.235 308 D C 0.900 176.954 176.300 -0.409 0.000 1.228 308 D CA 1.463 55.288 54.000 -0.292 0.000 0.884 308 D CB 1.266 41.950 40.800 -0.194 0.000 1.201 308 D HN 1.065 nan 8.370 nan 0.000 0.456 309 V N -0.503 119.291 119.914 -0.200 0.000 2.558 309 V HA 0.316 4.435 4.120 -0.001 0.000 0.261 309 V C -0.125 175.944 176.094 -0.043 0.000 0.958 309 V CA -0.983 61.248 62.300 -0.116 0.000 0.852 309 V CB 0.310 32.131 31.823 -0.003 0.000 1.067 309 V HN 0.204 nan 8.190 nan 0.000 0.468 310 I N 3.316 123.861 120.570 -0.043 0.000 2.692 310 I HA 0.429 4.599 4.170 -0.001 0.000 0.284 310 I C 1.260 177.387 176.117 0.015 0.000 1.159 310 I CA 1.244 62.536 61.300 -0.013 0.000 1.423 310 I CB 1.301 39.293 38.000 -0.013 0.000 1.380 310 I HN 0.737 nan 8.210 nan 0.000 0.580 311 T N 2.563 117.126 114.554 0.015 0.000 3.641 311 T HA 0.288 4.638 4.350 -0.001 0.000 0.313 311 T C -0.183 174.527 174.700 0.017 0.000 0.952 311 T CA -0.329 61.785 62.100 0.024 0.000 1.004 311 T CB -0.036 68.849 68.868 0.028 0.000 1.209 311 T HN 0.508 nan 8.240 nan 0.000 0.493 312 S N 1.253 116.961 115.700 0.012 0.000 2.550 312 S HA 0.751 5.221 4.470 -0.001 0.000 0.270 312 S C -1.889 172.716 174.600 0.009 0.000 1.145 312 S CA -0.680 57.526 58.200 0.010 0.000 0.852 312 S CB 2.358 65.563 63.200 0.008 0.000 1.119 312 S HN 0.196 nan 8.310 nan 0.000 0.465 313 L N 3.510 124.739 121.223 0.009 0.000 2.440 313 L HA 0.524 4.864 4.340 -0.001 0.000 0.261 313 L C -0.228 176.650 176.870 0.014 0.000 1.382 313 L CA 0.392 55.237 54.840 0.010 0.000 0.871 313 L CB 0.015 42.080 42.059 0.009 0.000 1.052 313 L HN 0.811 nan 8.230 nan 0.000 0.509 314 N N 2.077 120.785 118.700 0.013 0.000 2.815 314 N HA -0.122 4.617 4.740 -0.001 0.000 0.249 314 N C 0.765 176.285 175.510 0.017 0.000 1.114 314 N CA 1.831 54.891 53.050 0.017 0.000 0.717 314 N CB -0.988 37.514 38.487 0.025 0.000 1.074 314 N HN 1.135 nan 8.380 nan 0.000 0.555 315 G N -1.152 107.656 108.800 0.013 0.000 2.792 315 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.201 315 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.201 315 G C -0.355 174.551 174.900 0.010 0.000 1.322 315 G CA -0.005 45.102 45.100 0.012 0.000 0.910 315 G HN 0.394 nan 8.290 nan 0.000 0.535 316 K N 2.657 123.064 120.400 0.011 0.000 2.436 316 K HA 0.336 4.655 4.320 -0.001 0.000 0.282 316 K C -2.456 174.149 176.600 0.009 0.000 1.044 316 K CA -1.064 55.229 56.287 0.009 0.000 1.028 316 K CB 0.898 33.403 32.500 0.007 0.000 0.919 316 K HN 0.155 nan 8.250 nan 0.000 0.474 317 P HA -0.010 nan 4.420 nan 0.000 0.264 317 P C -0.337 176.971 177.300 0.014 0.000 1.193 317 P CA 0.024 63.131 63.100 0.013 0.000 0.763 317 P CB 0.367 32.074 31.700 0.013 0.000 0.810 318 I N 3.420 124.001 120.570 0.018 0.000 2.278 318 I HA -0.013 4.156 4.170 -0.001 0.000 0.296 318 I C 1.768 177.906 176.117 0.035 0.000 1.121 318 I CA 0.523 61.836 61.300 0.022 0.000 1.267 318 I CB -0.204 37.812 38.000 0.026 0.000 1.447 318 I HN 0.427 nan 8.210 nan 0.000 0.509 319 S N 5.461 121.177 115.700 0.027 0.000 2.406 319 S HA -0.076 4.394 4.470 -0.001 0.000 0.211 319 S C 1.106 175.748 174.600 0.071 0.000 1.045 319 S CA 0.632 58.856 58.200 0.039 0.000 1.058 319 S CB -0.500 62.713 63.200 0.022 0.000 1.044 319 S HN 0.653 nan 8.310 nan 0.000 0.413 320 S N 1.774 117.504 115.700 0.049 0.000 2.671 320 S HA 0.471 4.940 4.470 -0.001 0.000 0.272 320 S C 0.984 175.656 174.600 0.121 0.000 1.174 320 S CA -0.346 57.911 58.200 0.094 0.000 1.004 320 S CB -0.039 63.113 63.200 -0.079 0.000 1.077 320 S HN 0.577 nan 8.310 nan 0.000 0.553 321 F N -1.412 118.557 119.950 0.033 0.000 2.335 321 F HA 0.414 4.941 4.527 -0.001 0.000 0.296 321 F C 2.302 178.116 175.800 0.024 0.000 1.091 321 F CA 0.003 58.026 58.000 0.037 0.000 1.399 321 F CB -0.848 38.185 39.000 0.055 0.000 1.067 321 F HN 0.560 nan 8.300 nan 0.000 0.520 322 A N 1.093 123.510 122.820 -0.672 0.000 2.066 322 A HA 0.235 4.555 4.320 -0.001 0.000 0.218 322 A C 2.348 179.808 177.584 -0.207 0.000 1.157 322 A CA 1.006 52.789 52.037 -0.424 0.000 0.670 322 A CB -1.101 17.564 19.000 -0.559 0.000 0.804 322 A HN 0.467 nan 8.150 nan 0.000 0.453 323 A N -0.049 122.668 122.820 -0.171 0.000 1.940 323 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 323 A C 2.125 179.683 177.584 -0.043 0.000 1.176 323 A CA 1.478 53.464 52.037 -0.084 0.000 0.631 323 A CB -0.470 18.499 19.000 -0.051 0.000 0.814 323 A HN 0.479 nan 8.150 nan 0.000 0.446 324 L N -1.795 119.415 121.223 -0.022 0.000 2.044 324 L HA -0.105 4.235 4.340 -0.001 0.000 0.205 324 L C 2.745 179.609 176.870 -0.009 0.000 1.075 324 L CA 1.378 56.218 54.840 -0.001 0.000 0.747 324 L CB -0.339 41.736 42.059 0.027 0.000 0.903 324 L HN 0.278 nan 8.230 nan 0.000 0.435 325 R N 0.060 120.551 120.500 -0.015 0.000 2.139 325 R HA -0.184 4.155 4.340 -0.001 0.000 0.243 325 R C 2.049 178.334 176.300 -0.025 0.000 1.145 325 R CA 1.707 57.798 56.100 -0.013 0.000 0.976 325 R CB -0.398 29.891 30.300 -0.018 0.000 0.866 325 R HN 0.432 nan 8.270 nan 0.000 0.449 326 A N -0.515 122.282 122.820 -0.038 0.000 1.862 326 A HA -0.066 4.253 4.320 -0.001 0.000 0.211 326 A C 1.969 179.539 177.584 -0.023 0.000 1.220 326 A CA 0.860 52.876 52.037 -0.035 0.000 0.616 326 A CB -0.379 18.593 19.000 -0.047 0.000 0.878 326 A HN 0.370 nan 8.150 nan 0.000 0.453 327 Q N -0.018 119.770 119.800 -0.021 0.000 2.096 327 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 327 Q C 1.951 177.947 176.000 -0.006 0.000 0.982 327 Q CA 2.086 57.882 55.803 -0.011 0.000 0.850 327 Q CB -0.487 28.246 28.738 -0.008 0.000 0.901 327 Q HN 0.717 nan 8.270 nan 0.000 0.422 328 V N -3.065 116.846 119.914 -0.007 0.000 3.573 328 V HA 0.208 4.328 4.120 -0.001 0.000 0.270 328 V C 1.380 177.469 176.094 -0.008 0.000 1.221 328 V CA 1.343 63.641 62.300 -0.005 0.000 1.163 328 V CB -0.044 31.778 31.823 -0.003 0.000 0.847 328 V HN 0.273 nan 8.190 nan 0.000 0.468 329 G N -0.442 108.352 108.800 -0.011 0.000 2.833 329 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.210 329 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.210 329 G C 1.303 176.194 174.900 -0.015 0.000 1.139 329 G CA 0.895 45.986 45.100 -0.014 0.000 0.771 329 G HN 0.461 nan 8.290 nan 0.000 0.535 330 T N 0.990 115.536 114.554 -0.012 0.000 3.081 330 T HA 0.324 4.673 4.350 -0.001 0.000 0.250 330 T C 1.151 175.846 174.700 -0.009 0.000 1.100 330 T CA -0.275 61.819 62.100 -0.011 0.000 1.038 330 T CB -0.351 68.512 68.868 -0.009 0.000 0.962 330 T HN 0.070 nan 8.240 nan 0.000 0.516 331 M N 2.372 121.967 119.600 -0.009 0.000 2.247 331 M HA 0.375 4.855 4.480 -0.001 0.000 0.326 331 M C -2.466 173.825 176.300 -0.015 0.000 1.134 331 M CA -2.040 53.255 55.300 -0.009 0.000 1.136 331 M CB 0.535 33.132 32.600 -0.005 0.000 1.454 331 M HN -0.153 nan 8.290 nan 0.000 0.467 332 P HA 0.202 nan 4.420 nan 0.000 0.280 332 P C -0.484 176.804 177.300 -0.019 0.000 1.244 332 P CA -0.463 62.625 63.100 -0.021 0.000 0.784 332 P CB 0.536 32.221 31.700 -0.025 0.000 0.913 333 V N 3.047 122.949 119.914 -0.021 0.000 2.953 333 V HA 0.107 4.227 4.120 -0.001 0.000 0.304 333 V C 1.792 177.880 176.094 -0.009 0.000 1.138 333 V CA 2.384 64.674 62.300 -0.018 0.000 1.266 333 V CB -0.459 31.349 31.823 -0.025 0.000 0.923 333 V HN 1.051 nan 8.190 nan 0.000 0.505 334 G N 3.281 112.076 108.800 -0.007 0.000 2.199 334 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 334 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 334 G C 0.467 175.361 174.900 -0.009 0.000 0.982 334 G CA 0.238 45.334 45.100 -0.005 0.000 0.632 334 G HN 0.831 nan 8.290 nan 0.000 0.529 335 S N 0.453 116.146 115.700 -0.012 0.000 2.559 335 S HA 0.367 4.837 4.470 -0.001 0.000 0.282 335 S C 0.590 175.186 174.600 -0.007 0.000 1.336 335 S CA 0.541 58.734 58.200 -0.012 0.000 1.037 335 S CB 0.551 63.745 63.200 -0.011 0.000 0.853 335 S HN 0.460 nan 8.310 nan 0.000 0.523 336 K N 2.840 123.237 120.400 -0.005 0.000 2.499 336 K HA 0.334 4.653 4.320 -0.001 0.000 0.215 336 K C -0.670 175.932 176.600 0.004 0.000 1.041 336 K CA -0.203 56.083 56.287 -0.001 0.000 1.031 336 K CB 0.141 32.641 32.500 -0.001 0.000 1.479 336 K HN 0.442 nan 8.250 nan 0.000 0.518 337 L N -1.396 119.830 121.223 0.004 0.000 2.344 337 L HA 0.657 4.997 4.340 -0.001 0.000 0.272 337 L C 0.054 176.928 176.870 0.005 0.000 1.035 337 L CA -0.794 54.050 54.840 0.007 0.000 0.807 337 L CB 1.651 43.715 42.059 0.007 0.000 1.237 337 L HN 0.075 nan 8.230 nan 0.000 0.442 338 T N 1.910 116.469 114.554 0.007 0.000 2.823 338 T HA 0.682 5.031 4.350 -0.001 0.000 0.279 338 T C -0.857 173.846 174.700 0.004 0.000 0.998 338 T CA -0.401 61.701 62.100 0.005 0.000 0.994 338 T CB 0.843 69.714 68.868 0.006 0.000 0.960 338 T HN 0.437 nan 8.240 nan 0.000 0.448 339 L N 4.920 126.143 121.223 0.000 0.000 2.294 339 L HA 0.524 4.864 4.340 -0.001 0.000 0.283 339 L C 1.018 177.886 176.870 -0.003 0.000 1.015 339 L CA -0.353 54.486 54.840 -0.001 0.000 0.831 339 L CB 1.415 43.471 42.059 -0.005 0.000 1.217 339 L HN 0.842 nan 8.230 nan 0.000 0.420 340 G N 4.486 113.287 108.800 0.000 0.000 2.494 340 G HA2 0.289 4.249 3.960 -0.001 0.000 0.297 340 G HA3 0.289 4.249 3.960 -0.001 0.000 0.297 340 G C -0.259 174.639 174.900 -0.003 0.000 0.971 340 G CA -0.181 44.918 45.100 -0.000 0.000 1.378 340 G HN 0.526 nan 8.290 nan 0.000 0.456 341 L N 2.811 124.028 121.223 -0.010 0.000 2.312 341 L HA 0.566 4.906 4.340 -0.001 0.000 0.281 341 L C -0.062 176.798 176.870 -0.016 0.000 1.070 341 L CA -0.923 53.906 54.840 -0.018 0.000 0.805 341 L CB 1.397 43.440 42.059 -0.028 0.000 1.174 341 L HN 0.352 nan 8.230 nan 0.000 0.434 342 L N 5.648 126.860 121.223 -0.018 0.000 2.282 342 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 342 L C -0.236 176.623 176.870 -0.018 0.000 1.033 342 L CA -0.332 54.502 54.840 -0.010 0.000 0.807 342 L CB 0.325 42.386 42.059 0.004 0.000 1.209 342 L HN 0.896 nan 8.230 nan 0.000 0.423 343 R N 2.196 122.690 120.500 -0.011 0.000 2.558 343 R HA 0.140 4.480 4.340 -0.001 0.000 0.098 343 R C -1.051 175.247 176.300 -0.004 0.000 0.519 343 R CA -0.438 55.656 56.100 -0.011 0.000 0.752 343 R CB -1.014 29.271 30.300 -0.025 0.000 0.983 343 R HN 0.548 nan 8.270 nan 0.000 0.583 344 D N 0.464 120.864 120.400 -0.001 0.000 2.872 344 D HA -0.042 4.598 4.640 -0.001 0.000 0.248 344 D C 0.118 176.417 176.300 -0.002 0.000 1.104 344 D CA 2.167 56.167 54.000 0.001 0.000 0.784 344 D CB -1.314 39.488 40.800 0.003 0.000 1.036 344 D HN 1.190 nan 8.370 nan 0.000 0.426 345 G N 0.692 109.490 108.800 -0.003 0.000 3.238 345 G HA2 0.048 4.007 3.960 -0.001 0.000 0.684 345 G HA3 0.048 4.007 3.960 -0.001 0.000 0.684 345 G C -0.532 174.364 174.900 -0.007 0.000 1.156 345 G CA -0.014 45.084 45.100 -0.004 0.000 1.048 345 G HN 0.493 nan 8.290 nan 0.000 0.462 346 K N 1.104 121.500 120.400 -0.008 0.000 2.594 346 K HA 0.482 4.802 4.320 -0.001 0.000 0.274 346 K C -1.122 175.472 176.600 -0.010 0.000 1.025 346 K CA -0.516 55.765 56.287 -0.011 0.000 1.010 346 K CB 1.066 33.556 32.500 -0.017 0.000 1.377 346 K HN 0.815 nan 8.250 nan 0.000 0.429 347 Q N 4.149 123.944 119.800 -0.008 0.000 2.795 347 Q HA 0.281 4.621 4.340 -0.001 0.000 0.220 347 Q C -1.902 174.095 176.000 -0.006 0.000 0.795 347 Q CA -0.627 55.172 55.803 -0.006 0.000 0.875 347 Q CB 1.627 30.363 28.738 -0.003 0.000 1.467 347 Q HN 0.341 nan 8.270 nan 0.000 0.449 348 V N 3.209 123.119 119.914 -0.008 0.000 2.769 348 V HA 0.527 4.646 4.120 -0.001 0.000 0.312 348 V C 0.024 176.115 176.094 -0.005 0.000 1.058 348 V CA -0.980 61.316 62.300 -0.007 0.000 0.952 348 V CB 1.849 33.667 31.823 -0.009 0.000 1.019 348 V HN 0.801 nan 8.190 nan 0.000 0.445 349 N N 2.683 121.381 118.700 -0.004 0.000 2.479 349 N HA 0.439 5.178 4.740 -0.001 0.000 0.285 349 N C -0.442 175.066 175.510 -0.004 0.000 1.075 349 N CA -0.384 52.664 53.050 -0.002 0.000 0.967 349 N CB 2.123 40.610 38.487 -0.000 0.000 1.137 349 N HN 0.598 nan 8.380 nan 0.000 0.472 350 V N -0.587 119.325 119.914 -0.003 0.000 2.966 350 V HA 0.599 4.719 4.120 -0.001 0.000 0.317 350 V C -0.214 175.877 176.094 -0.004 0.000 1.070 350 V CA -0.976 61.321 62.300 -0.005 0.000 1.008 350 V CB 1.663 33.483 31.823 -0.006 0.000 1.070 350 V HN 0.846 nan 8.190 nan 0.000 0.457 351 N N 2.301 120.998 118.700 -0.005 0.000 2.609 351 N HA 0.301 5.041 4.740 -0.001 0.000 0.268 351 N C -0.987 174.520 175.510 -0.006 0.000 1.106 351 N CA -0.450 52.597 53.050 -0.005 0.000 0.823 351 N CB 1.058 39.542 38.487 -0.004 0.000 1.263 351 N HN 0.708 nan 8.380 nan 0.000 0.533 352 L N 2.789 124.007 121.223 -0.008 0.000 2.640 352 L HA -0.078 4.261 4.340 -0.001 0.000 0.300 352 L C 1.139 178.002 176.870 -0.011 0.000 1.259 352 L CA 1.495 56.328 54.840 -0.011 0.000 0.879 352 L CB -0.247 41.804 42.059 -0.014 0.000 1.125 352 L HN 0.600 nan 8.230 nan 0.000 0.507 353 E N 0.000 120.191 120.200 -0.015 0.000 2.725 353 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 353 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 353 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440