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 3m19_1_B DATA FIRST_RESID 3 DATA SEQUENCE cETVTGcTcN EGKKEVDcQG KSLDSVPSGI PADTEKLDLQ STGLATLSDA DATA SEQUENCE TFRGLTKLTW LNLDYNQLQT LSAGVFDDLT ELGTLGLANN QLASLPLGVF DATA SEQUENCE DHLTQLDKLY LGGNQLKSLP SGVFDRLTKL KELRLNTNQL QSIPAGAFDK DATA SEQUENCE LTNLQTLSLS TNQLQSVPHG AFDRLGKLQT ITLFGNQFDc SRcEILYLSQ DATA SEQUENCE WIRENSNKVK DXXXXXXXES PDGVTcSDGK VVRTVTNETL KYEc 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.104 174.090 0.023 0.000 1.270 3 c CA 0.000 56.343 56.329 0.023 0.000 1.963 3 c CB 0.000 42.525 42.510 0.024 0.000 2.134 4 E N 1.219 121.430 120.200 0.019 0.000 2.110 4 E HA -0.176 4.175 4.350 0.001 0.000 0.193 4 E C 1.966 178.577 176.600 0.018 0.000 0.988 4 E CA 2.051 58.462 56.400 0.019 0.000 0.804 4 E CB -0.187 29.522 29.700 0.015 0.000 0.745 4 E HN 0.904 nan 8.360 nan 0.000 0.458 5 T N -0.924 113.640 114.554 0.016 0.000 2.770 5 T HA -0.081 4.269 4.350 0.001 0.000 0.263 5 T C 2.189 176.898 174.700 0.016 0.000 1.039 5 T CA 1.087 63.196 62.100 0.014 0.000 1.142 5 T CB -0.586 68.289 68.868 0.012 0.000 0.868 5 T HN -0.041 nan 8.240 nan 0.000 0.435 6 V N 2.812 122.736 119.914 0.017 0.000 2.358 6 V HA -0.121 3.999 4.120 0.001 0.000 0.246 6 V C 3.259 179.366 176.094 0.021 0.000 1.047 6 V CA 2.183 64.493 62.300 0.018 0.000 1.035 6 V CB -1.368 30.466 31.823 0.019 0.000 0.658 6 V HN 0.857 nan 8.190 nan 0.000 0.452 7 T N -2.606 111.964 114.554 0.026 0.000 2.937 7 T HA 0.214 4.565 4.350 0.001 0.000 0.260 7 T C 1.717 176.435 174.700 0.030 0.000 1.051 7 T CA 1.278 63.398 62.100 0.032 0.000 1.141 7 T CB 0.250 69.143 68.868 0.042 0.000 0.879 7 T HN 1.075 nan 8.240 nan 0.000 0.459 8 G N 0.403 109.219 108.800 0.026 0.000 2.157 8 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 8 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 8 G C 0.211 175.128 174.900 0.028 0.000 0.979 8 G CA -0.047 45.067 45.100 0.025 0.000 0.650 8 G HN 0.815 nan 8.290 nan 0.000 0.529 9 c N -0.147 118.472 118.600 0.033 0.000 2.531 9 c HA 0.821 5.391 4.570 0.001 0.000 0.369 9 c C 0.906 175.014 174.090 0.030 0.000 1.258 9 c CA -0.294 56.057 56.329 0.037 0.000 1.876 9 c CB 1.431 43.971 42.510 0.051 0.000 2.256 9 c HN 0.459 nan 8.230 nan 0.000 0.510 10 T N 1.169 115.740 114.554 0.029 0.000 2.832 10 T HA 0.369 4.719 4.350 0.001 0.000 0.296 10 T C -0.337 174.375 174.700 0.021 0.000 0.968 10 T CA 0.097 62.209 62.100 0.020 0.000 1.107 10 T CB 0.008 68.884 68.868 0.013 0.000 0.916 10 T HN 0.732 nan 8.240 nan 0.000 0.517 11 c N 3.987 122.596 118.600 0.015 0.000 2.507 11 c HA 0.706 5.277 4.570 0.001 0.000 0.319 11 c C 0.256 174.349 174.090 0.005 0.000 1.208 11 c CA -1.046 55.292 56.329 0.015 0.000 1.619 11 c CB 0.949 43.471 42.510 0.020 0.000 2.230 11 c HN 0.907 nan 8.230 nan 0.000 0.492 12 N N 1.210 119.910 118.700 0.001 0.000 2.549 12 N HA 0.174 4.914 4.740 0.001 0.000 0.281 12 N C 0.292 175.798 175.510 -0.006 0.000 1.084 12 N CA -0.162 52.883 53.050 -0.008 0.000 0.862 12 N CB 1.185 39.660 38.487 -0.020 0.000 1.333 12 N HN 0.739 nan 8.380 nan 0.000 0.523 13 E N 2.836 123.036 120.200 -0.001 0.000 2.106 13 E HA 0.031 4.382 4.350 0.001 0.000 0.192 13 E C 1.639 178.237 176.600 -0.003 0.000 0.984 13 E CA 1.859 58.261 56.400 0.002 0.000 0.806 13 E CB -0.489 29.214 29.700 0.005 0.000 0.750 13 E HN 0.777 nan 8.360 nan 0.000 0.458 14 G N 0.728 109.523 108.800 -0.008 0.000 2.513 14 G HA2 -0.328 3.633 3.960 0.001 0.000 0.219 14 G HA3 -0.328 3.633 3.960 0.001 0.000 0.219 14 G C 1.412 176.301 174.900 -0.019 0.000 1.160 14 G CA 1.192 46.285 45.100 -0.012 0.000 0.767 14 G HN 0.309 nan 8.290 nan 0.000 0.571 15 K N 0.015 120.399 120.400 -0.027 0.000 2.404 15 K HA 0.117 4.437 4.320 0.001 0.000 0.194 15 K C 0.269 176.851 176.600 -0.030 0.000 1.023 15 K CA -0.171 56.092 56.287 -0.040 0.000 1.094 15 K CB 0.344 32.805 32.500 -0.065 0.000 0.841 15 K HN -0.014 nan 8.250 nan 0.000 0.523 16 K N 1.609 122.002 120.400 -0.012 0.000 3.148 16 K HA -0.217 4.103 4.320 0.001 0.000 0.267 16 K C -0.617 175.987 176.600 0.006 0.000 0.996 16 K CA 0.811 57.101 56.287 0.004 0.000 0.737 16 K CB -1.679 30.828 32.500 0.011 0.000 1.308 16 K HN 0.503 nan 8.250 nan 0.000 0.470 17 E N 0.201 120.399 120.200 -0.003 0.000 2.199 17 E HA 0.432 4.783 4.350 0.001 0.000 0.269 17 E C -0.971 175.642 176.600 0.022 0.000 0.899 17 E CA -0.853 55.544 56.400 -0.005 0.000 0.772 17 E CB 1.557 31.227 29.700 -0.050 0.000 1.155 17 E HN 0.050 nan 8.360 nan 0.000 0.408 18 V N 4.092 124.037 119.914 0.052 0.000 2.378 18 V HA 0.240 4.361 4.120 0.001 0.000 0.288 18 V C -0.818 175.324 176.094 0.080 0.000 1.016 18 V CA -0.786 61.552 62.300 0.064 0.000 0.840 18 V CB 1.573 33.446 31.823 0.083 0.000 0.994 18 V HN 0.686 nan 8.190 nan 0.000 0.431 19 D N 3.497 123.933 120.400 0.060 0.000 2.460 19 D HA 0.343 4.984 4.640 0.001 0.000 0.232 19 D C 0.203 176.545 176.300 0.071 0.000 1.079 19 D CA -0.258 53.783 54.000 0.068 0.000 0.864 19 D CB 1.378 42.197 40.800 0.032 0.000 1.048 19 D HN 0.524 nan 8.370 nan 0.000 0.523 20 c N 4.011 122.667 118.600 0.094 0.000 2.884 20 c HA 0.134 4.704 4.570 0.001 0.000 0.287 20 c C 0.780 174.918 174.090 0.080 0.000 1.310 20 c CA -0.506 55.872 56.329 0.081 0.000 1.725 20 c CB -1.645 40.919 42.510 0.091 0.000 2.060 20 c HN 0.596 nan 8.230 nan 0.000 0.618 21 Q N 0.882 120.735 119.800 0.088 0.000 2.269 21 Q HA 0.338 4.679 4.340 0.001 0.000 0.300 21 Q C 1.089 177.122 176.000 0.055 0.000 1.070 21 Q CA 1.125 56.979 55.803 0.084 0.000 0.957 21 Q CB 0.126 28.919 28.738 0.091 0.000 1.131 21 Q HN 0.538 nan 8.270 nan 0.000 0.377 22 G N 2.105 110.934 108.800 0.050 0.000 2.179 22 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 22 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 22 G C -0.276 174.642 174.900 0.030 0.000 0.977 22 G CA 0.192 45.309 45.100 0.029 0.000 0.641 22 G HN 0.552 nan 8.290 nan 0.000 0.533 23 K N 1.039 121.462 120.400 0.039 0.000 2.201 23 K HA 0.537 4.858 4.320 0.001 0.000 0.278 23 K C 0.237 176.859 176.600 0.037 0.000 1.027 23 K CA -0.329 55.979 56.287 0.035 0.000 0.909 23 K CB 1.656 34.178 32.500 0.037 0.000 1.062 23 K HN 0.150 nan 8.250 nan 0.000 0.465 24 S N 3.150 118.867 115.700 0.029 0.000 2.510 24 S HA 0.300 4.771 4.470 0.001 0.000 0.279 24 S C -0.264 174.354 174.600 0.030 0.000 1.284 24 S CA -0.441 57.776 58.200 0.029 0.000 1.059 24 S CB -0.059 63.154 63.200 0.022 0.000 0.901 24 S HN 0.363 nan 8.310 nan 0.000 0.491 25 L N 4.287 125.530 121.223 0.033 0.000 2.385 25 L HA 0.462 4.803 4.340 0.001 0.000 0.273 25 L C 0.199 177.082 176.870 0.022 0.000 0.990 25 L CA -0.743 54.115 54.840 0.030 0.000 0.821 25 L CB 1.973 44.056 42.059 0.040 0.000 1.279 25 L HN 0.556 nan 8.230 nan 0.000 0.412 26 D N 0.484 120.892 120.400 0.014 0.000 2.333 26 D HA 0.040 4.681 4.640 0.001 0.000 0.208 26 D C 0.426 176.726 176.300 -0.001 0.000 0.984 26 D CA 0.679 54.683 54.000 0.006 0.000 0.873 26 D CB 0.698 41.500 40.800 0.003 0.000 0.935 26 D HN 0.578 nan 8.370 nan 0.000 0.521 27 S N -1.616 114.083 115.700 -0.002 0.000 2.615 27 S HA 0.288 4.758 4.470 0.001 0.000 0.268 27 S C -0.690 173.902 174.600 -0.014 0.000 1.146 27 S CA -0.990 57.198 58.200 -0.020 0.000 0.818 27 S CB 1.499 64.680 63.200 -0.033 0.000 1.111 27 S HN -0.203 nan 8.310 nan 0.000 0.465 28 V N 3.287 123.176 119.914 -0.042 0.000 2.617 28 V HA 0.255 4.375 4.120 0.001 0.000 0.304 28 V C -1.676 174.412 176.094 -0.010 0.000 1.040 28 V CA -0.570 61.716 62.300 -0.022 0.000 1.149 28 V CB -0.328 31.431 31.823 -0.106 0.000 0.914 28 V HN 0.828 nan 8.190 nan 0.000 0.487 29 P HA 0.171 nan 4.420 nan 0.000 0.269 29 P C -0.294 177.018 177.300 0.020 0.000 1.215 29 P CA -0.167 62.947 63.100 0.024 0.000 0.780 29 P CB 0.470 32.194 31.700 0.040 0.000 0.898 30 S N -0.162 115.547 115.700 0.015 0.000 2.669 30 S HA 0.522 4.993 4.470 0.001 0.000 0.270 30 S C 1.256 175.872 174.600 0.027 0.000 1.225 30 S CA 0.341 58.551 58.200 0.016 0.000 0.991 30 S CB 0.550 63.755 63.200 0.009 0.000 0.987 30 S HN 0.912 nan 8.310 nan 0.000 0.552 31 G N 0.210 109.028 108.800 0.030 0.000 2.143 31 G HA2 -0.233 3.728 3.960 0.001 0.000 0.249 31 G HA3 -0.233 3.728 3.960 0.001 0.000 0.249 31 G C -0.015 174.911 174.900 0.043 0.000 0.981 31 G CA -0.247 44.872 45.100 0.033 0.000 0.665 31 G HN 0.620 nan 8.290 nan 0.000 0.528 32 I N 2.360 122.964 120.570 0.057 0.000 2.587 32 I HA 0.191 4.361 4.170 0.001 0.000 0.284 32 I C -1.359 174.798 176.117 0.066 0.000 1.134 32 I CA -1.584 59.760 61.300 0.072 0.000 1.410 32 I CB 0.543 38.606 38.000 0.105 0.000 1.392 32 I HN -0.071 nan 8.210 nan 0.000 0.545 33 P HA -0.026 nan 4.420 nan 0.000 0.266 33 P C 0.374 177.710 177.300 0.059 0.000 1.195 33 P CA -0.045 63.086 63.100 0.050 0.000 0.768 33 P CB 0.815 32.540 31.700 0.042 0.000 0.838 34 A N 3.110 125.961 122.820 0.053 0.000 2.070 34 A HA -0.173 4.148 4.320 0.001 0.000 0.220 34 A C 1.451 179.069 177.584 0.057 0.000 1.159 34 A CA 1.778 53.850 52.037 0.058 0.000 0.656 34 A CB -0.902 18.127 19.000 0.049 0.000 0.800 34 A HN 0.648 nan 8.150 nan 0.000 0.453 35 D N -1.192 119.237 120.400 0.049 0.000 2.328 35 D HA 0.033 4.673 4.640 0.001 0.000 0.221 35 D C 0.123 176.451 176.300 0.047 0.000 1.072 35 D CA 0.279 54.305 54.000 0.043 0.000 0.850 35 D CB -1.046 39.774 40.800 0.033 0.000 0.922 35 D HN 0.114 nan 8.370 nan 0.000 0.516 36 T N 0.870 115.459 114.554 0.058 0.000 2.928 36 T HA 0.041 4.391 4.350 0.001 0.000 0.305 36 T C 0.937 175.676 174.700 0.065 0.000 1.035 36 T CA 0.220 62.357 62.100 0.062 0.000 1.145 36 T CB 1.520 70.436 68.868 0.080 0.000 0.963 36 T HN 0.153 nan 8.240 nan 0.000 0.545 37 E N 1.412 121.646 120.200 0.057 0.000 2.290 37 E HA 0.125 4.476 4.350 0.001 0.000 0.199 37 E C 0.632 177.291 176.600 0.098 0.000 0.912 37 E CA 0.177 56.615 56.400 0.063 0.000 0.924 37 E CB 0.530 30.253 29.700 0.037 0.000 0.901 37 E HN 0.367 nan 8.360 nan 0.000 0.487 38 K N 1.510 121.959 120.400 0.082 0.000 2.450 38 K HA 0.325 4.645 4.320 0.001 0.000 0.257 38 K C -1.789 174.917 176.600 0.176 0.000 0.953 38 K CA -0.586 55.777 56.287 0.127 0.000 0.844 38 K CB 1.170 33.609 32.500 -0.102 0.000 1.103 38 K HN -0.108 nan 8.250 nan 0.000 0.429 39 L N 4.277 125.689 121.223 0.316 0.000 2.372 39 L HA 0.415 4.756 4.340 0.001 0.000 0.273 39 L C -1.465 175.628 176.870 0.372 0.000 0.989 39 L CA -0.300 54.698 54.840 0.263 0.000 0.841 39 L CB 1.511 43.688 42.059 0.196 0.000 1.225 39 L HN 0.578 nan 8.230 nan 0.000 0.414 40 D N 4.953 125.557 120.400 0.339 0.000 2.412 40 D HA 0.317 4.957 4.640 0.001 0.000 0.224 40 D C 0.019 176.453 176.300 0.224 0.000 1.093 40 D CA 0.052 54.279 54.000 0.379 0.000 0.850 40 D CB 0.952 41.967 40.800 0.358 0.000 1.046 40 D HN 0.653 nan 8.370 nan 0.000 0.507 41 L N 3.566 124.902 121.223 0.187 0.000 3.066 41 L HA 0.154 4.494 4.340 0.001 0.000 0.265 41 L C 0.778 177.729 176.870 0.135 0.000 1.232 41 L CA -0.375 54.560 54.840 0.159 0.000 1.031 41 L CB 0.191 42.363 42.059 0.188 0.000 1.379 41 L HN 0.386 nan 8.230 nan 0.000 0.563 42 Q N -0.970 118.912 119.800 0.136 0.000 2.352 42 Q HA 0.231 4.571 4.340 0.001 0.000 0.260 42 Q C 0.221 176.301 176.000 0.133 0.000 0.976 42 Q CA -0.255 55.633 55.803 0.141 0.000 0.881 42 Q CB 0.939 29.771 28.738 0.158 0.000 1.235 42 Q HN 0.097 nan 8.270 nan 0.000 0.419 43 S N 1.009 116.803 115.700 0.158 0.000 3.628 43 S HA -0.159 4.311 4.470 0.001 0.000 0.373 43 S C 0.453 175.102 174.600 0.081 0.000 0.968 43 S CA 1.100 59.367 58.200 0.112 0.000 1.215 43 S CB -1.751 61.478 63.200 0.048 0.000 0.912 43 S HN 0.948 nan 8.310 nan 0.000 0.495 44 T N -3.004 111.603 114.554 0.088 0.000 3.040 44 T HA 0.500 4.851 4.350 0.001 0.000 0.266 44 T C 1.438 176.174 174.700 0.061 0.000 1.005 44 T CA 0.730 62.873 62.100 0.071 0.000 0.906 44 T CB 0.742 69.658 68.868 0.079 0.000 1.082 44 T HN 1.781 nan 8.240 nan 0.000 0.531 45 G N 1.902 110.741 108.800 0.066 0.000 2.160 45 G HA2 -0.233 3.728 3.960 0.001 0.000 0.251 45 G HA3 -0.233 3.728 3.960 0.001 0.000 0.251 45 G C -0.019 174.911 174.900 0.049 0.000 1.008 45 G CA 0.185 45.318 45.100 0.055 0.000 0.724 45 G HN 0.657 nan 8.290 nan 0.000 0.514 46 L N -0.673 120.585 121.223 0.058 0.000 2.485 46 L HA 0.423 4.764 4.340 0.001 0.000 0.275 46 L C 1.601 178.496 176.870 0.042 0.000 1.207 46 L CA 0.510 55.379 54.840 0.049 0.000 0.855 46 L CB 1.039 43.136 42.059 0.065 0.000 1.114 46 L HN 0.282 nan 8.230 nan 0.000 0.485 47 A N 1.469 124.304 122.820 0.025 0.000 2.138 47 A HA 0.229 4.549 4.320 0.001 0.000 0.203 47 A C 0.640 178.229 177.584 0.008 0.000 1.286 47 A CA 0.718 52.766 52.037 0.019 0.000 0.929 47 A CB 0.426 19.433 19.000 0.012 0.000 0.975 47 A HN 0.690 nan 8.150 nan 0.000 0.480 48 T N -1.782 112.769 114.554 -0.005 0.000 2.900 48 T HA 0.731 5.081 4.350 0.001 0.000 0.303 48 T C -1.028 173.644 174.700 -0.046 0.000 1.142 48 T CA -0.610 61.475 62.100 -0.025 0.000 1.007 48 T CB 1.331 70.178 68.868 -0.035 0.000 1.156 48 T HN 0.184 nan 8.240 nan 0.000 0.490 49 L N 1.901 123.083 121.223 -0.070 0.000 2.371 49 L HA 0.840 5.181 4.340 0.001 0.000 0.262 49 L C 0.094 176.872 176.870 -0.152 0.000 1.006 49 L CA -1.026 53.736 54.840 -0.129 0.000 0.818 49 L CB 2.569 44.565 42.059 -0.107 0.000 1.354 49 L HN 1.053 nan 8.230 nan 0.000 0.415 50 S N -1.919 113.667 115.700 -0.189 0.000 2.709 50 S HA 0.400 4.871 4.470 0.001 0.000 0.302 50 S C -0.017 174.483 174.600 -0.166 0.000 1.127 50 S CA -0.750 57.356 58.200 -0.157 0.000 0.905 50 S CB 1.781 64.907 63.200 -0.123 0.000 1.151 50 S HN 0.583 nan 8.310 nan 0.000 0.510 51 D N 0.935 121.259 120.400 -0.127 0.000 2.265 51 D HA 0.023 4.664 4.640 0.001 0.000 0.208 51 D C 1.789 178.044 176.300 -0.074 0.000 0.977 51 D CA 1.587 55.529 54.000 -0.096 0.000 0.871 51 D CB -0.467 40.287 40.800 -0.076 0.000 0.925 51 D HN 0.673 nan 8.370 nan 0.000 0.485 52 A N -0.283 122.480 122.820 -0.094 0.000 2.132 52 A HA -0.007 4.313 4.320 0.001 0.000 0.213 52 A C 2.206 179.714 177.584 -0.127 0.000 1.154 52 A CA 0.877 52.866 52.037 -0.081 0.000 0.753 52 A CB -0.286 18.670 19.000 -0.074 0.000 0.826 52 A HN 0.127 nan 8.150 nan 0.000 0.469 53 T N -0.303 114.104 114.554 -0.245 0.000 2.708 53 T HA -0.100 4.251 4.350 0.001 0.000 0.266 53 T C 0.782 175.183 174.700 -0.498 0.000 1.037 53 T CA 1.623 63.436 62.100 -0.478 0.000 1.146 53 T CB -0.355 68.037 68.868 -0.794 0.000 0.865 53 T HN 0.462 nan 8.240 nan 0.000 0.435 54 F N 0.585 120.555 119.950 0.034 0.000 2.654 54 F HA 0.422 4.950 4.527 0.001 0.000 0.303 54 F C 0.761 176.597 175.800 0.060 0.000 1.099 54 F CA -1.300 56.741 58.000 0.068 0.000 1.270 54 F CB -0.288 38.783 39.000 0.119 0.000 1.024 54 F HN -0.139 nan 8.300 nan 0.000 0.548 55 R N 0.959 121.542 120.500 0.138 0.000 2.494 55 R HA 0.274 4.614 4.340 0.001 0.000 0.291 55 R C 1.430 177.796 176.300 0.110 0.000 0.953 55 R CA 1.512 57.674 56.100 0.103 0.000 1.098 55 R CB -0.241 30.084 30.300 0.042 0.000 0.911 55 R HN 0.538 nan 8.270 nan 0.000 0.407 56 G N 3.469 112.334 108.800 0.109 0.000 2.225 56 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 56 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 56 G C 0.273 175.236 174.900 0.105 0.000 0.988 56 G CA 0.267 45.423 45.100 0.093 0.000 0.625 56 G HN 0.547 nan 8.290 nan 0.000 0.527 57 L N 2.874 124.182 121.223 0.142 0.000 2.533 57 L HA 0.238 4.579 4.340 0.001 0.000 0.239 57 L C 2.250 179.188 176.870 0.114 0.000 1.376 57 L CA 0.559 55.481 54.840 0.137 0.000 1.240 57 L CB -0.296 41.876 42.059 0.189 0.000 1.487 57 L HN 0.425 nan 8.230 nan 0.000 0.419 58 T N -3.965 110.646 114.554 0.094 0.000 3.072 58 T HA -0.044 4.306 4.350 0.001 0.000 0.266 58 T C 1.504 176.245 174.700 0.068 0.000 1.127 58 T CA 0.417 62.567 62.100 0.083 0.000 1.107 58 T CB 0.023 68.933 68.868 0.071 0.000 0.910 58 T HN 0.186 nan 8.240 nan 0.000 0.513 59 K N 0.347 120.786 120.400 0.065 0.000 2.374 59 K HA 0.354 4.675 4.320 0.001 0.000 0.196 59 K C 0.356 176.990 176.600 0.057 0.000 1.023 59 K CA -0.344 55.976 56.287 0.055 0.000 1.103 59 K CB -0.284 32.245 32.500 0.049 0.000 0.848 59 K HN 0.344 nan 8.250 nan 0.000 0.528 60 L N 2.333 123.592 121.223 0.061 0.000 2.499 60 L HA -0.027 4.314 4.340 0.001 0.000 0.273 60 L C 1.245 178.148 176.870 0.055 0.000 1.195 60 L CA 0.904 55.779 54.840 0.059 0.000 0.882 60 L CB 0.823 42.901 42.059 0.031 0.000 1.133 60 L HN 0.285 nan 8.230 nan 0.000 0.483 61 T N 0.093 114.698 114.554 0.086 0.000 2.959 61 T HA 0.141 4.492 4.350 0.001 0.000 0.254 61 T C -0.145 174.661 174.700 0.177 0.000 1.003 61 T CA -0.384 61.775 62.100 0.099 0.000 0.950 61 T CB -0.123 68.802 68.868 0.095 0.000 1.090 61 T HN 0.469 nan 8.240 nan 0.000 0.503 62 W N 1.183 122.458 121.300 -0.041 0.000 2.968 62 W HA 0.663 5.323 4.660 0.001 0.000 0.337 62 W C -2.423 174.061 176.519 -0.059 0.000 1.060 62 W CA -1.223 56.097 57.345 -0.041 0.000 1.240 62 W CB 1.817 31.266 29.460 -0.019 0.000 1.370 62 W HN 0.131 nan 8.180 nan 0.000 0.459 63 L N 7.218 128.286 121.223 -0.257 0.000 2.439 63 L HA 0.530 4.870 4.340 0.001 0.000 0.270 63 L C -1.647 174.915 176.870 -0.512 0.000 0.972 63 L CA -0.500 54.183 54.840 -0.260 0.000 0.836 63 L CB 1.570 43.440 42.059 -0.315 0.000 1.255 63 L HN 0.459 nan 8.230 nan 0.000 0.404 64 N N 5.122 123.555 118.700 -0.446 0.000 2.479 64 N HA 0.411 5.151 4.740 0.001 0.000 0.261 64 N C -0.732 174.711 175.510 -0.111 0.000 0.979 64 N CA -0.272 52.509 53.050 -0.448 0.000 0.930 64 N CB 1.110 39.208 38.487 -0.649 0.000 1.172 64 N HN 0.778 nan 8.380 nan 0.000 0.499 65 L N 1.656 122.837 121.223 -0.069 0.000 3.110 65 L HA 0.338 4.679 4.340 0.001 0.000 0.266 65 L C -0.223 176.663 176.870 0.027 0.000 1.257 65 L CA -0.413 54.455 54.840 0.046 0.000 1.038 65 L CB 0.102 42.235 42.059 0.122 0.000 1.395 65 L HN 0.343 nan 8.230 nan 0.000 0.566 66 D N -0.431 119.959 120.400 -0.016 0.000 2.399 66 D HA 0.064 4.705 4.640 0.001 0.000 0.241 66 D C 0.095 176.432 176.300 0.061 0.000 1.133 66 D CA 0.300 54.259 54.000 -0.069 0.000 0.890 66 D CB 0.390 41.143 40.800 -0.078 0.000 1.201 66 D HN 0.019 nan 8.370 nan 0.000 0.432 67 Y N -1.046 119.261 120.300 0.011 0.000 4.032 67 Y HA -0.307 4.243 4.550 0.001 0.000 0.230 67 Y C 0.365 176.282 175.900 0.028 0.000 1.202 67 Y CA 0.429 58.539 58.100 0.018 0.000 1.878 67 Y CB -2.297 36.171 38.460 0.012 0.000 1.586 67 Y HN 0.393 nan 8.280 nan 0.000 0.673 68 N N 0.002 118.772 118.700 0.116 0.000 2.823 68 N HA 0.515 5.256 4.740 0.001 0.000 0.324 68 N C 0.282 175.836 175.510 0.073 0.000 1.336 68 N CA -0.491 52.618 53.050 0.099 0.000 0.861 68 N CB 0.390 38.931 38.487 0.091 0.000 1.157 68 N HN 0.286 nan 8.380 nan 0.000 0.585 69 Q N 0.416 120.252 119.800 0.060 0.000 2.211 69 Q HA 0.366 4.706 4.340 0.001 0.000 0.301 69 Q C -0.925 175.098 176.000 0.039 0.000 0.884 69 Q CA -0.175 55.656 55.803 0.046 0.000 1.115 69 Q CB -0.087 28.676 28.738 0.041 0.000 1.217 69 Q HN 0.304 nan 8.270 nan 0.000 0.451 70 L N 1.507 122.757 121.223 0.046 0.000 2.462 70 L HA 0.011 4.352 4.340 0.001 0.000 0.272 70 L C 1.065 177.954 176.870 0.033 0.000 1.166 70 L CA 0.468 55.335 54.840 0.044 0.000 0.880 70 L CB 0.628 42.729 42.059 0.070 0.000 1.142 70 L HN 0.432 nan 8.230 nan 0.000 0.473 71 Q N 0.986 120.798 119.800 0.020 0.000 2.423 71 Q HA 0.165 4.506 4.340 0.001 0.000 0.231 71 Q C -0.140 175.863 176.000 0.005 0.000 0.894 71 Q CA 0.481 56.292 55.803 0.013 0.000 0.938 71 Q CB 1.059 29.800 28.738 0.006 0.000 1.079 71 Q HN 0.706 nan 8.270 nan 0.000 0.552 72 T N 0.166 114.717 114.554 -0.005 0.000 2.896 72 T HA 0.579 4.929 4.350 0.001 0.000 0.297 72 T C -1.190 173.488 174.700 -0.036 0.000 1.108 72 T CA -0.594 61.493 62.100 -0.022 0.000 1.004 72 T CB 1.715 70.562 68.868 -0.034 0.000 1.159 72 T HN -0.035 nan 8.240 nan 0.000 0.499 73 L N 1.703 122.887 121.223 -0.065 0.000 2.333 73 L HA 0.626 4.966 4.340 0.001 0.000 0.269 73 L C 0.697 177.477 176.870 -0.151 0.000 1.010 73 L CA -1.019 53.750 54.840 -0.119 0.000 0.818 73 L CB 2.042 44.012 42.059 -0.149 0.000 1.306 73 L HN 0.794 nan 8.230 nan 0.000 0.430 74 S N 0.630 116.221 115.700 -0.181 0.000 2.593 74 S HA 0.305 4.776 4.470 0.001 0.000 0.269 74 S C 1.039 175.514 174.600 -0.209 0.000 1.334 74 S CA -0.087 58.012 58.200 -0.169 0.000 1.015 74 S CB 1.516 64.623 63.200 -0.155 0.000 0.912 74 S HN 0.726 nan 8.310 nan 0.000 0.541 75 A N 1.946 124.664 122.820 -0.170 0.000 1.972 75 A HA 0.199 4.519 4.320 0.001 0.000 0.219 75 A C 1.870 179.332 177.584 -0.203 0.000 1.169 75 A CA 1.222 53.152 52.037 -0.179 0.000 0.635 75 A CB -1.262 17.657 19.000 -0.136 0.000 0.810 75 A HN 1.187 nan 8.150 nan 0.000 0.446 76 G N -1.183 107.505 108.800 -0.187 0.000 3.434 76 G HA2 0.273 4.233 3.960 0.001 0.000 0.258 76 G HA3 0.273 4.233 3.960 0.001 0.000 0.258 76 G C 1.044 175.833 174.900 -0.186 0.000 1.128 76 G CA 0.628 45.620 45.100 -0.179 0.000 0.792 76 G HN 0.341 nan 8.290 nan 0.000 0.539 77 V N -0.003 119.723 119.914 -0.314 0.000 2.392 77 V HA -0.064 4.056 4.120 0.001 0.000 0.249 77 V C 1.750 177.701 176.094 -0.238 0.000 1.059 77 V CA 1.602 63.677 62.300 -0.374 0.000 1.051 77 V CB -0.369 31.069 31.823 -0.642 0.000 0.658 77 V HN 0.328 nan 8.190 nan 0.000 0.455 78 F N -0.245 119.756 119.950 0.085 0.000 2.664 78 F HA 0.324 4.852 4.527 0.001 0.000 0.303 78 F C 1.695 177.523 175.800 0.047 0.000 1.092 78 F CA -0.484 57.566 58.000 0.084 0.000 1.305 78 F CB -0.504 38.545 39.000 0.082 0.000 1.054 78 F HN 0.178 nan 8.300 nan 0.000 0.565 79 D N 0.511 120.960 120.400 0.083 0.000 2.218 79 D HA -0.146 4.495 4.640 0.001 0.000 0.204 79 D C 1.422 177.884 176.300 0.270 0.000 0.976 79 D CA 1.244 55.233 54.000 -0.018 0.000 0.853 79 D CB -0.071 40.592 40.800 -0.229 0.000 0.939 79 D HN 0.178 nan 8.370 nan 0.000 0.481 80 D N -0.417 120.111 120.400 0.212 0.000 2.363 80 D HA 0.019 4.659 4.640 0.001 0.000 0.220 80 D C 0.685 177.092 176.300 0.179 0.000 0.994 80 D CA 0.144 54.261 54.000 0.196 0.000 0.890 80 D CB 0.118 41.016 40.800 0.162 0.000 0.906 80 D HN 0.242 nan 8.370 nan 0.000 0.530 81 L N 1.419 122.757 121.223 0.193 0.000 2.865 81 L HA 0.149 4.489 4.340 0.001 0.000 0.233 81 L C 1.594 178.532 176.870 0.114 0.000 1.320 81 L CA -0.134 54.785 54.840 0.131 0.000 1.225 81 L CB -0.177 41.940 42.059 0.097 0.000 1.542 81 L HN -0.046 nan 8.230 nan 0.000 0.432 82 T N -4.178 110.444 114.554 0.113 0.000 3.007 82 T HA -0.079 4.271 4.350 0.001 0.000 0.270 82 T C 1.271 176.006 174.700 0.058 0.000 1.107 82 T CA 0.655 62.810 62.100 0.092 0.000 1.118 82 T CB 0.040 68.945 68.868 0.062 0.000 0.889 82 T HN 0.295 nan 8.240 nan 0.000 0.506 83 E N 0.539 120.769 120.200 0.050 0.000 2.479 83 E HA 0.265 4.615 4.350 0.001 0.000 0.193 83 E C 0.309 176.926 176.600 0.028 0.000 1.049 83 E CA -0.273 56.149 56.400 0.037 0.000 0.870 83 E CB -0.204 29.519 29.700 0.038 0.000 0.944 83 E HN 0.407 nan 8.360 nan 0.000 0.492 84 L N 1.063 122.296 121.223 0.016 0.000 2.499 84 L HA 0.110 4.450 4.340 0.001 0.000 0.273 84 L C 1.373 178.230 176.870 -0.022 0.000 1.195 84 L CA 0.616 55.446 54.840 -0.016 0.000 0.882 84 L CB 1.037 43.052 42.059 -0.074 0.000 1.133 84 L HN 0.052 nan 8.230 nan 0.000 0.483 85 G N 2.372 111.169 108.800 -0.005 0.000 2.724 85 G HA2 0.070 4.030 3.960 0.001 0.000 0.205 85 G HA3 0.070 4.030 3.960 0.001 0.000 0.205 85 G C 0.196 175.070 174.900 -0.044 0.000 1.112 85 G CA 0.214 45.311 45.100 -0.005 0.000 0.793 85 G HN 0.542 nan 8.290 nan 0.000 0.526 86 T N 0.803 115.319 114.554 -0.063 0.000 2.841 86 T HA 0.548 4.899 4.350 0.001 0.000 0.285 86 T C -1.750 172.767 174.700 -0.305 0.000 0.991 86 T CA -0.309 61.690 62.100 -0.169 0.000 0.966 86 T CB 2.376 71.124 68.868 -0.199 0.000 0.962 86 T HN 0.062 nan 8.240 nan 0.000 0.438 87 L N 3.439 124.484 121.223 -0.296 0.000 2.372 87 L HA 0.773 5.114 4.340 0.001 0.000 0.274 87 L C 0.011 176.760 176.870 -0.201 0.000 0.988 87 L CA -0.225 54.405 54.840 -0.351 0.000 0.833 87 L CB 1.146 42.937 42.059 -0.447 0.000 1.236 87 L HN 0.749 nan 8.230 nan 0.000 0.410 88 G N 5.370 114.027 108.800 -0.237 0.000 2.347 88 G HA2 0.543 4.504 3.960 0.001 0.000 0.314 88 G HA3 0.543 4.504 3.960 0.001 0.000 0.314 88 G C -0.176 174.670 174.900 -0.090 0.000 1.126 88 G CA -0.297 44.726 45.100 -0.127 0.000 0.929 88 G HN 0.659 nan 8.290 nan 0.000 0.441 89 L N 2.176 123.391 121.223 -0.013 0.000 3.229 89 L HA 0.329 4.670 4.340 0.001 0.000 0.286 89 L C 1.360 178.223 176.870 -0.012 0.000 1.239 89 L CA -0.363 54.491 54.840 0.024 0.000 1.035 89 L CB 0.570 42.694 42.059 0.109 0.000 1.408 89 L HN 0.590 nan 8.230 nan 0.000 0.593 90 A N -0.165 122.609 122.820 -0.077 0.000 2.407 90 A HA 0.321 4.642 4.320 0.001 0.000 0.248 90 A C 0.624 178.030 177.584 -0.296 0.000 1.082 90 A CA 0.180 52.129 52.037 -0.147 0.000 0.785 90 A CB -0.166 18.730 19.000 -0.174 0.000 1.020 90 A HN 0.637 nan 8.150 nan 0.000 0.489 91 N N 0.587 119.129 118.700 -0.264 0.000 2.740 91 N HA -0.155 4.586 4.740 0.001 0.000 0.248 91 N C -0.148 175.256 175.510 -0.177 0.000 1.062 91 N CA 0.953 53.814 53.050 -0.315 0.000 0.704 91 N CB -1.071 36.943 38.487 -0.789 0.000 0.968 91 N HN 0.747 nan 8.380 nan 0.000 0.547 92 N N 0.279 118.933 118.700 -0.078 0.000 2.823 92 N HA 0.291 5.031 4.740 0.001 0.000 0.324 92 N C 0.113 175.627 175.510 0.006 0.000 1.336 92 N CA -0.325 52.718 53.050 -0.011 0.000 0.861 92 N CB 0.475 38.973 38.487 0.017 0.000 1.157 92 N HN 0.207 nan 8.380 nan 0.000 0.585 93 Q N 0.686 120.499 119.800 0.021 0.000 2.211 93 Q HA 0.379 4.719 4.340 0.001 0.000 0.301 93 Q C -0.688 175.325 176.000 0.023 0.000 0.884 93 Q CA -0.180 55.635 55.803 0.021 0.000 1.115 93 Q CB 0.313 29.063 28.738 0.021 0.000 1.217 93 Q HN 0.290 nan 8.270 nan 0.000 0.451 94 L N 0.750 121.991 121.223 0.031 0.000 2.477 94 L HA 0.124 4.465 4.340 0.001 0.000 0.272 94 L C 1.057 177.944 176.870 0.029 0.000 1.157 94 L CA -0.117 54.745 54.840 0.038 0.000 0.889 94 L CB 0.635 42.733 42.059 0.064 0.000 1.158 94 L HN 0.307 nan 8.230 nan 0.000 0.473 95 A N 2.646 125.477 122.820 0.017 0.000 2.267 95 A HA 0.273 4.593 4.320 0.001 0.000 0.213 95 A C 0.681 178.268 177.584 0.005 0.000 1.192 95 A CA 0.665 52.708 52.037 0.010 0.000 0.851 95 A CB 0.078 19.079 19.000 0.002 0.000 0.881 95 A HN 0.730 nan 8.150 nan 0.000 0.494 96 S N -1.840 113.863 115.700 0.004 0.000 2.627 96 S HA 0.645 5.115 4.470 0.001 0.000 0.268 96 S C -1.444 173.145 174.600 -0.018 0.000 1.130 96 S CA -0.781 57.413 58.200 -0.012 0.000 0.819 96 S CB 0.477 63.660 63.200 -0.028 0.000 1.100 96 S HN 0.261 nan 8.310 nan 0.000 0.465 97 L N 1.226 122.419 121.223 -0.050 0.000 2.386 97 L HA 0.630 4.971 4.340 0.001 0.000 0.271 97 L C -2.628 174.153 176.870 -0.148 0.000 0.993 97 L CA -2.231 52.548 54.840 -0.102 0.000 0.819 97 L CB 2.356 44.345 42.059 -0.117 0.000 1.294 97 L HN 0.518 nan 8.230 nan 0.000 0.414 98 P HA 0.138 nan 4.420 nan 0.000 0.271 98 P C -0.679 176.503 177.300 -0.196 0.000 1.218 98 P CA -0.607 62.390 63.100 -0.171 0.000 0.780 98 P CB 0.447 32.038 31.700 -0.182 0.000 0.901 99 L N 2.261 123.395 121.223 -0.149 0.000 2.540 99 L HA 0.204 4.545 4.340 0.001 0.000 0.276 99 L C 1.801 178.586 176.870 -0.142 0.000 1.212 99 L CA 1.660 56.417 54.840 -0.138 0.000 0.893 99 L CB -1.368 40.632 42.059 -0.098 0.000 1.138 99 L HN 0.850 nan 8.230 nan 0.000 0.491 100 G N 2.426 111.143 108.800 -0.139 0.000 2.184 100 G HA2 -0.295 3.666 3.960 0.001 0.000 0.264 100 G HA3 -0.295 3.666 3.960 0.001 0.000 0.264 100 G C 1.064 175.872 174.900 -0.153 0.000 0.975 100 G CA 0.513 45.549 45.100 -0.107 0.000 0.642 100 G HN 0.611 nan 8.290 nan 0.000 0.536 101 V N -0.582 119.158 119.914 -0.290 0.000 2.453 101 V HA -0.050 4.070 4.120 0.001 0.000 0.252 101 V C 2.031 178.000 176.094 -0.208 0.000 1.068 101 V CA 2.802 64.883 62.300 -0.364 0.000 1.070 101 V CB -0.384 31.105 31.823 -0.556 0.000 0.664 101 V HN 0.457 nan 8.190 nan 0.000 0.461 102 F N -0.495 119.522 119.950 0.112 0.000 2.653 102 F HA 0.310 4.838 4.527 0.001 0.000 0.304 102 F C 1.630 177.499 175.800 0.115 0.000 1.092 102 F CA -0.568 57.509 58.000 0.128 0.000 1.279 102 F CB -0.429 38.636 39.000 0.109 0.000 1.044 102 F HN 0.172 nan 8.300 nan 0.000 0.564 103 D N -0.428 120.101 120.400 0.215 0.000 2.182 103 D HA -0.174 4.467 4.640 0.001 0.000 0.201 103 D C 1.762 178.260 176.300 0.331 0.000 0.986 103 D CA 1.553 55.692 54.000 0.231 0.000 0.847 103 D CB -0.229 40.685 40.800 0.191 0.000 0.942 103 D HN 0.253 nan 8.370 nan 0.000 0.467 104 H N -0.470 118.675 119.070 0.125 0.000 2.555 104 H HA 0.173 4.729 4.556 0.001 0.000 0.269 104 H C 0.734 176.122 175.328 0.100 0.000 0.988 104 H CA 0.123 56.233 56.048 0.104 0.000 1.178 104 H CB -0.245 29.580 29.762 0.106 0.000 1.373 104 H HN 0.128 nan 8.280 nan 0.000 0.588 105 L N 1.922 123.287 121.223 0.236 0.000 2.934 105 L HA 0.089 4.429 4.340 0.001 0.000 0.233 105 L C 1.356 178.278 176.870 0.087 0.000 1.358 105 L CA 0.015 54.939 54.840 0.140 0.000 1.233 105 L CB -0.301 41.828 42.059 0.116 0.000 1.594 105 L HN 0.233 nan 8.230 nan 0.000 0.439 106 T N -3.957 110.646 114.554 0.081 0.000 3.035 106 T HA -0.105 4.246 4.350 0.001 0.000 0.268 106 T C 1.436 176.154 174.700 0.030 0.000 1.109 106 T CA 0.543 62.676 62.100 0.056 0.000 1.119 106 T CB 0.056 68.951 68.868 0.045 0.000 0.900 106 T HN 0.296 nan 8.240 nan 0.000 0.503 107 Q N 0.273 120.086 119.800 0.022 0.000 2.360 107 Q HA 0.366 4.707 4.340 0.001 0.000 0.202 107 Q C 0.256 176.249 176.000 -0.013 0.000 0.915 107 Q CA -0.205 55.602 55.803 0.008 0.000 0.943 107 Q CB -0.261 28.485 28.738 0.013 0.000 1.064 107 Q HN 0.444 nan 8.270 nan 0.000 0.511 108 L N 2.106 123.313 121.223 -0.028 0.000 2.499 108 L HA -0.037 4.303 4.340 0.001 0.000 0.273 108 L C 0.773 177.591 176.870 -0.086 0.000 1.195 108 L CA 0.886 55.680 54.840 -0.076 0.000 0.882 108 L CB 0.558 42.545 42.059 -0.119 0.000 1.133 108 L HN -0.031 nan 8.230 nan 0.000 0.483 109 D N 2.893 123.237 120.400 -0.094 0.000 2.463 109 D HA 0.112 4.753 4.640 0.001 0.000 0.237 109 D C -0.107 176.097 176.300 -0.161 0.000 1.013 109 D CA 0.707 54.650 54.000 -0.095 0.000 0.910 109 D CB 0.498 41.270 40.800 -0.047 0.000 1.080 109 D HN 0.450 nan 8.370 nan 0.000 0.498 110 K N 0.649 120.926 120.400 -0.205 0.000 2.471 110 K HA 0.490 4.811 4.320 0.001 0.000 0.252 110 K C -1.383 174.923 176.600 -0.489 0.000 0.938 110 K CA -0.764 55.300 56.287 -0.372 0.000 0.796 110 K CB 2.936 35.251 32.500 -0.310 0.000 1.161 110 K HN -0.169 nan 8.250 nan 0.000 0.425 111 L N 3.528 124.364 121.223 -0.645 0.000 2.406 111 L HA 0.417 4.757 4.340 0.001 0.000 0.270 111 L C -1.907 174.600 176.870 -0.605 0.000 0.982 111 L CA -0.468 54.034 54.840 -0.563 0.000 0.843 111 L CB 0.738 42.475 42.059 -0.537 0.000 1.225 111 L HN 0.500 nan 8.230 nan 0.000 0.412 112 Y N 6.110 126.281 120.300 -0.216 0.000 2.385 112 Y HA 0.481 5.032 4.550 0.001 0.000 0.341 112 Y C 0.548 176.380 175.900 -0.114 0.000 0.965 112 Y CA -0.409 57.596 58.100 -0.158 0.000 1.180 112 Y CB 1.260 39.624 38.460 -0.159 0.000 1.139 112 Y HN 0.522 nan 8.280 nan 0.000 0.502 113 L N 2.776 124.019 121.223 0.032 0.000 3.184 113 L HA 0.361 4.702 4.340 0.001 0.000 0.283 113 L C 1.214 178.107 176.870 0.038 0.000 1.218 113 L CA -0.286 54.589 54.840 0.057 0.000 1.028 113 L CB 0.502 42.623 42.059 0.105 0.000 1.400 113 L HN 0.781 nan 8.230 nan 0.000 0.591 114 G N -0.843 107.971 108.800 0.023 0.000 2.544 114 G HA2 0.362 4.322 3.960 0.001 0.000 0.242 114 G HA3 0.362 4.322 3.960 0.001 0.000 0.242 114 G C 1.010 175.896 174.900 -0.024 0.000 1.247 114 G CA 0.527 45.628 45.100 0.002 0.000 0.840 114 G HN 0.357 nan 8.290 nan 0.000 0.578 115 G N 0.472 109.261 108.800 -0.018 0.000 2.198 115 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 115 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 115 G C 0.385 175.272 174.900 -0.022 0.000 1.042 115 G CA 0.365 45.448 45.100 -0.028 0.000 0.791 115 G HN 0.741 nan 8.290 nan 0.000 0.502 116 N N -0.886 117.814 118.700 -0.001 0.000 2.992 116 N HA 0.461 5.202 4.740 0.001 0.000 0.338 116 N C 0.713 176.233 175.510 0.016 0.000 1.376 116 N CA -0.515 52.542 53.050 0.012 0.000 0.778 116 N CB 0.481 38.987 38.487 0.032 0.000 1.232 116 N HN 0.259 nan 8.380 nan 0.000 0.581 117 Q N 0.509 120.322 119.800 0.021 0.000 2.155 117 Q HA 0.392 4.732 4.340 0.001 0.000 0.273 117 Q C -0.719 175.293 176.000 0.020 0.000 0.857 117 Q CA -0.174 55.639 55.803 0.017 0.000 1.116 117 Q CB 0.409 29.155 28.738 0.014 0.000 1.209 117 Q HN 0.304 nan 8.270 nan 0.000 0.460 118 L N 1.055 122.296 121.223 0.030 0.000 2.462 118 L HA 0.066 4.407 4.340 0.001 0.000 0.272 118 L C 1.066 177.950 176.870 0.025 0.000 1.166 118 L CA 0.380 55.241 54.840 0.035 0.000 0.880 118 L CB 0.563 42.660 42.059 0.063 0.000 1.142 118 L HN 0.141 nan 8.230 nan 0.000 0.473 119 K N 1.124 121.533 120.400 0.014 0.000 2.284 119 K HA 0.083 4.403 4.320 0.001 0.000 0.198 119 K C 0.373 176.977 176.600 0.007 0.000 1.048 119 K CA 0.362 56.653 56.287 0.007 0.000 0.987 119 K CB 0.465 32.964 32.500 -0.001 0.000 0.800 119 K HN 0.769 nan 8.250 nan 0.000 0.486 120 S N -0.443 115.261 115.700 0.008 0.000 2.671 120 S HA 0.573 5.044 4.470 0.001 0.000 0.277 120 S C -1.131 173.470 174.600 0.001 0.000 1.165 120 S CA -1.142 57.058 58.200 0.000 0.000 0.822 120 S CB 1.399 64.588 63.200 -0.018 0.000 1.150 120 S HN -0.011 nan 8.310 nan 0.000 0.479 121 L N 0.994 122.206 121.223 -0.019 0.000 2.386 121 L HA 0.592 4.932 4.340 0.001 0.000 0.271 121 L C -2.700 174.105 176.870 -0.108 0.000 0.993 121 L CA -2.273 52.534 54.840 -0.055 0.000 0.819 121 L CB 1.964 44.002 42.059 -0.036 0.000 1.294 121 L HN 0.470 nan 8.230 nan 0.000 0.414 122 P HA 0.014 nan 4.420 nan 0.000 0.267 122 P C -0.325 176.879 177.300 -0.160 0.000 1.200 122 P CA -0.089 62.925 63.100 -0.142 0.000 0.772 122 P CB 0.700 32.303 31.700 -0.161 0.000 0.855 123 S N 1.719 117.346 115.700 -0.122 0.000 2.537 123 S HA 0.339 4.809 4.470 0.001 0.000 0.286 123 S C 1.481 176.011 174.600 -0.116 0.000 1.299 123 S CA 0.936 59.067 58.200 -0.114 0.000 1.067 123 S CB -1.040 62.109 63.200 -0.084 0.000 0.864 123 S HN 0.877 nan 8.310 nan 0.000 0.494 124 G N 3.167 111.898 108.800 -0.115 0.000 2.155 124 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 124 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 124 G C 0.836 175.671 174.900 -0.109 0.000 0.983 124 G CA 0.380 45.432 45.100 -0.080 0.000 0.676 124 G HN 0.958 nan 8.290 nan 0.000 0.528 125 V N -0.836 118.926 119.914 -0.252 0.000 2.568 125 V HA -0.026 4.094 4.120 0.001 0.000 0.253 125 V C 2.037 177.990 176.094 -0.234 0.000 1.072 125 V CA 2.711 64.804 62.300 -0.346 0.000 1.084 125 V CB -0.378 31.101 31.823 -0.573 0.000 0.676 125 V HN 0.461 nan 8.190 nan 0.000 0.469 126 F N -0.725 119.310 119.950 0.142 0.000 2.653 126 F HA 0.308 4.836 4.527 0.001 0.000 0.304 126 F C 1.621 177.477 175.800 0.093 0.000 1.092 126 F CA -0.402 57.680 58.000 0.137 0.000 1.279 126 F CB -0.327 38.748 39.000 0.126 0.000 1.044 126 F HN 0.155 nan 8.300 nan 0.000 0.564 127 D N 0.326 120.836 120.400 0.183 0.000 2.218 127 D HA -0.074 4.566 4.640 0.001 0.000 0.204 127 D C 2.053 178.422 176.300 0.116 0.000 0.976 127 D CA 0.885 54.961 54.000 0.127 0.000 0.853 127 D CB 0.064 40.904 40.800 0.067 0.000 0.939 127 D HN 0.094 nan 8.370 nan 0.000 0.481 128 R N -0.059 120.519 120.500 0.130 0.000 2.297 128 R HA 0.158 4.499 4.340 0.001 0.000 0.197 128 R C 0.791 177.153 176.300 0.103 0.000 0.943 128 R CA -0.013 56.153 56.100 0.109 0.000 1.038 128 R CB -0.031 30.342 30.300 0.120 0.000 0.957 128 R HN 0.253 nan 8.270 nan 0.000 0.484 129 L N 2.542 123.838 121.223 0.123 0.000 2.727 129 L HA 0.097 4.438 4.340 0.001 0.000 0.237 129 L C 1.533 178.432 176.870 0.048 0.000 1.370 129 L CA -0.086 54.802 54.840 0.080 0.000 1.248 129 L CB -0.136 41.975 42.059 0.088 0.000 1.556 129 L HN 0.091 nan 8.230 nan 0.000 0.420 130 T N -3.836 110.745 114.554 0.045 0.000 3.035 130 T HA -0.117 4.234 4.350 0.001 0.000 0.268 130 T C 1.514 176.222 174.700 0.013 0.000 1.109 130 T CA 0.713 62.834 62.100 0.034 0.000 1.119 130 T CB -0.022 68.868 68.868 0.036 0.000 0.900 130 T HN 0.362 nan 8.240 nan 0.000 0.503 131 K N 0.143 120.544 120.400 0.001 0.000 2.487 131 K HA 0.268 4.589 4.320 0.001 0.000 0.192 131 K C 0.271 176.848 176.600 -0.038 0.000 1.027 131 K CA -0.353 55.926 56.287 -0.013 0.000 1.054 131 K CB -0.106 32.388 32.500 -0.011 0.000 0.824 131 K HN 0.285 nan 8.250 nan 0.000 0.510 132 L N 1.796 122.988 121.223 -0.053 0.000 2.499 132 L HA -0.067 4.274 4.340 0.001 0.000 0.273 132 L C 0.774 177.579 176.870 -0.109 0.000 1.195 132 L CA 0.962 55.740 54.840 -0.104 0.000 0.882 132 L CB 0.561 42.539 42.059 -0.134 0.000 1.133 132 L HN -0.022 nan 8.230 nan 0.000 0.483 133 K N 2.636 122.959 120.400 -0.128 0.000 2.399 133 K HA 0.252 4.572 4.320 0.001 0.000 0.196 133 K C -0.180 176.324 176.600 -0.160 0.000 1.117 133 K CA 0.127 56.344 56.287 -0.116 0.000 0.965 133 K CB 0.645 33.096 32.500 -0.082 0.000 0.983 133 K HN 0.547 nan 8.250 nan 0.000 0.531 134 E N 1.314 121.378 120.200 -0.226 0.000 2.246 134 E HA 0.284 4.634 4.350 0.001 0.000 0.266 134 E C -1.862 174.501 176.600 -0.396 0.000 0.880 134 E CA -0.685 55.541 56.400 -0.290 0.000 0.762 134 E CB 2.066 31.577 29.700 -0.314 0.000 1.180 134 E HN -0.134 nan 8.360 nan 0.000 0.416 135 L N 4.068 125.061 121.223 -0.383 0.000 2.406 135 L HA 0.400 4.741 4.340 0.001 0.000 0.270 135 L C -1.361 175.300 176.870 -0.347 0.000 0.982 135 L CA -0.426 54.152 54.840 -0.437 0.000 0.843 135 L CB 1.071 42.816 42.059 -0.523 0.000 1.225 135 L HN 0.360 nan 8.230 nan 0.000 0.412 136 R N 6.219 126.540 120.500 -0.298 0.000 2.265 136 R HA 0.487 4.827 4.340 0.001 0.000 0.328 136 R C -0.341 175.900 176.300 -0.098 0.000 0.969 136 R CA -0.338 55.666 56.100 -0.161 0.000 0.832 136 R CB 1.477 31.740 30.300 -0.062 0.000 1.139 136 R HN 0.771 nan 8.270 nan 0.000 0.457 137 L N 2.461 123.638 121.223 -0.077 0.000 3.184 137 L HA 0.125 4.465 4.340 0.001 0.000 0.283 137 L C 0.584 177.442 176.870 -0.019 0.000 1.218 137 L CA -0.288 54.548 54.840 -0.008 0.000 1.028 137 L CB 0.185 42.272 42.059 0.048 0.000 1.400 137 L HN 0.553 nan 8.230 nan 0.000 0.591 138 N N -0.542 118.127 118.700 -0.052 0.000 2.415 138 N HA -0.032 4.709 4.740 0.001 0.000 0.248 138 N C -0.044 175.438 175.510 -0.047 0.000 1.271 138 N CA 0.437 53.438 53.050 -0.081 0.000 0.913 138 N CB 0.525 38.953 38.487 -0.099 0.000 1.129 138 N HN 0.022 nan 8.380 nan 0.000 0.444 139 T N -0.432 114.088 114.554 -0.058 0.000 3.886 139 T HA -0.136 4.215 4.350 0.001 0.000 0.371 139 T C -0.521 174.173 174.700 -0.009 0.000 0.760 139 T CA 0.508 62.593 62.100 -0.023 0.000 1.966 139 T CB -1.694 67.172 68.868 -0.002 0.000 1.793 139 T HN 0.744 nan 8.240 nan 0.000 0.798 140 N N 0.231 118.925 118.700 -0.010 0.000 3.369 140 N HA 0.401 5.142 4.740 0.001 0.000 0.362 140 N C 0.310 175.818 175.510 -0.003 0.000 1.523 140 N CA -0.717 52.335 53.050 0.004 0.000 0.684 140 N CB 0.907 39.408 38.487 0.023 0.000 1.796 140 N HN 0.347 nan 8.380 nan 0.000 0.641 141 Q N 0.754 120.555 119.800 0.002 0.000 2.158 141 Q HA 0.397 4.738 4.340 0.001 0.000 0.306 141 Q C -0.728 175.269 176.000 -0.005 0.000 0.878 141 Q CA -0.161 55.638 55.803 -0.006 0.000 1.136 141 Q CB 0.532 29.268 28.738 -0.003 0.000 1.253 141 Q HN 0.327 nan 8.270 nan 0.000 0.441 142 L N 1.661 122.885 121.223 0.001 0.000 2.534 142 L HA -0.046 4.295 4.340 0.001 0.000 0.271 142 L C 1.273 178.140 176.870 -0.006 0.000 1.178 142 L CA 0.617 55.464 54.840 0.012 0.000 0.907 142 L CB 0.472 42.556 42.059 0.042 0.000 1.164 142 L HN 0.337 nan 8.230 nan 0.000 0.482 143 Q N 1.855 121.653 119.800 -0.003 0.000 2.402 143 Q HA 0.080 4.421 4.340 0.001 0.000 0.206 143 Q C 0.289 176.289 176.000 -0.000 0.000 0.919 143 Q CA 0.387 56.184 55.803 -0.010 0.000 0.923 143 Q CB 0.581 29.313 28.738 -0.010 0.000 1.048 143 Q HN 0.836 nan 8.270 nan 0.000 0.515 144 S N -0.820 114.888 115.700 0.013 0.000 2.656 144 S HA 0.483 4.954 4.470 0.001 0.000 0.265 144 S C -1.498 173.117 174.600 0.025 0.000 1.110 144 S CA -1.013 57.201 58.200 0.022 0.000 0.821 144 S CB 0.640 63.843 63.200 0.006 0.000 1.099 144 S HN 0.124 nan 8.310 nan 0.000 0.471 145 I N 1.592 122.171 120.570 0.015 0.000 2.433 145 I HA 0.481 4.652 4.170 0.001 0.000 0.292 145 I C -2.572 173.487 176.117 -0.096 0.000 1.001 145 I CA -2.504 58.779 61.300 -0.028 0.000 1.119 145 I CB 2.219 40.214 38.000 -0.009 0.000 1.289 145 I HN 0.464 nan 8.210 nan 0.000 0.438 146 P HA 0.094 nan 4.420 nan 0.000 0.268 146 P C -0.440 176.757 177.300 -0.172 0.000 1.205 146 P CA -0.308 62.713 63.100 -0.132 0.000 0.771 146 P CB 0.538 32.157 31.700 -0.135 0.000 0.858 147 A N 3.007 125.745 122.820 -0.135 0.000 2.567 147 A HA 0.374 4.694 4.320 0.001 0.000 0.240 147 A C 1.585 179.078 177.584 -0.152 0.000 1.053 147 A CA 0.792 52.743 52.037 -0.143 0.000 0.755 147 A CB -1.399 17.539 19.000 -0.103 0.000 0.978 147 A HN 0.927 nan 8.150 nan 0.000 0.507 148 G N 0.873 109.572 108.800 -0.168 0.000 2.184 148 G HA2 -0.036 3.924 3.960 0.001 0.000 0.264 148 G HA3 -0.036 3.924 3.960 0.001 0.000 0.264 148 G C 1.192 175.993 174.900 -0.164 0.000 0.975 148 G CA 1.159 46.180 45.100 -0.131 0.000 0.642 148 G HN 2.076 nan 8.290 nan 0.000 0.536 149 A N -0.534 122.086 122.820 -0.334 0.000 1.986 149 A HA 0.279 4.599 4.320 0.001 0.000 0.220 149 A C 1.701 179.121 177.584 -0.274 0.000 1.171 149 A CA 2.186 53.972 52.037 -0.418 0.000 0.640 149 A CB -0.390 18.163 19.000 -0.746 0.000 0.811 149 A HN 0.874 nan 8.150 nan 0.000 0.451 150 F N -0.823 119.195 119.950 0.113 0.000 2.682 150 F HA 0.208 4.735 4.527 0.001 0.000 0.308 150 F C 1.075 176.915 175.800 0.067 0.000 1.093 150 F CA -0.810 57.247 58.000 0.095 0.000 1.244 150 F CB -0.095 38.955 39.000 0.083 0.000 1.052 150 F HN 0.057 nan 8.300 nan 0.000 0.573 151 D N 0.751 121.243 120.400 0.154 0.000 2.182 151 D HA -0.117 4.524 4.640 0.001 0.000 0.201 151 D C 1.902 178.265 176.300 0.105 0.000 0.986 151 D CA 1.133 55.197 54.000 0.107 0.000 0.847 151 D CB 0.074 40.903 40.800 0.048 0.000 0.942 151 D HN 0.068 nan 8.370 nan 0.000 0.467 152 K N 0.058 120.527 120.400 0.114 0.000 2.426 152 K HA 0.132 4.452 4.320 0.001 0.000 0.193 152 K C 0.803 177.458 176.600 0.092 0.000 1.028 152 K CA 0.004 56.348 56.287 0.095 0.000 1.047 152 K CB 0.321 32.877 32.500 0.094 0.000 0.821 152 K HN 0.252 nan 8.250 nan 0.000 0.513 153 L N 2.718 124.007 121.223 0.111 0.000 2.727 153 L HA 0.084 4.425 4.340 0.001 0.000 0.237 153 L C 1.288 178.185 176.870 0.045 0.000 1.370 153 L CA -0.144 54.736 54.840 0.066 0.000 1.248 153 L CB -0.694 41.397 42.059 0.052 0.000 1.556 153 L HN 0.077 nan 8.230 nan 0.000 0.420 154 T N -4.333 110.248 114.554 0.046 0.000 3.113 154 T HA -0.075 4.276 4.350 0.001 0.000 0.263 154 T C 1.127 175.840 174.700 0.022 0.000 1.143 154 T CA 0.812 62.937 62.100 0.042 0.000 1.090 154 T CB -0.258 68.636 68.868 0.044 0.000 0.922 154 T HN 0.456 nan 8.240 nan 0.000 0.521 155 N N -0.012 118.691 118.700 0.005 0.000 2.236 155 N HA 0.311 5.051 4.740 0.001 0.000 0.196 155 N C -0.411 175.079 175.510 -0.032 0.000 1.114 155 N CA -0.379 52.665 53.050 -0.010 0.000 0.859 155 N CB 0.213 38.692 38.487 -0.013 0.000 0.982 155 N HN 0.224 nan 8.380 nan 0.000 0.493 156 L N 1.508 122.706 121.223 -0.042 0.000 2.462 156 L HA 0.011 4.351 4.340 0.001 0.000 0.272 156 L C 0.983 177.807 176.870 -0.077 0.000 1.166 156 L CA 0.831 55.620 54.840 -0.085 0.000 0.880 156 L CB 0.759 42.749 42.059 -0.115 0.000 1.142 156 L HN 0.172 nan 8.230 nan 0.000 0.473 157 Q N 1.650 121.396 119.800 -0.089 0.000 2.390 157 Q HA 0.193 4.533 4.340 0.001 0.000 0.216 157 Q C -0.306 175.638 176.000 -0.093 0.000 0.916 157 Q CA 0.557 56.317 55.803 -0.072 0.000 0.911 157 Q CB 0.569 29.273 28.738 -0.057 0.000 1.035 157 Q HN 0.705 nan 8.270 nan 0.000 0.541 158 T N 1.101 115.576 114.554 -0.131 0.000 2.841 158 T HA 0.519 4.870 4.350 0.001 0.000 0.285 158 T C -1.621 172.948 174.700 -0.219 0.000 0.991 158 T CA -0.482 61.531 62.100 -0.145 0.000 0.966 158 T CB 1.698 70.497 68.868 -0.115 0.000 0.962 158 T HN -0.059 nan 8.240 nan 0.000 0.438 159 L N 2.931 124.005 121.223 -0.248 0.000 2.406 159 L HA 0.708 5.049 4.340 0.001 0.000 0.270 159 L C -0.561 176.144 176.870 -0.276 0.000 0.982 159 L CA -0.229 54.405 54.840 -0.344 0.000 0.843 159 L CB 1.932 43.688 42.059 -0.505 0.000 1.225 159 L HN 0.583 nan 8.230 nan 0.000 0.412 160 S N 4.888 120.451 115.700 -0.229 0.000 2.429 160 S HA 0.623 5.094 4.470 0.001 0.000 0.302 160 S C 0.324 174.826 174.600 -0.163 0.000 1.115 160 S CA -0.403 57.696 58.200 -0.169 0.000 1.095 160 S CB 0.502 63.633 63.200 -0.115 0.000 0.987 160 S HN 0.739 nan 8.310 nan 0.000 0.474 161 L N 3.684 124.809 121.223 -0.163 0.000 3.184 161 L HA 0.242 4.582 4.340 0.001 0.000 0.283 161 L C 0.807 177.575 176.870 -0.171 0.000 1.218 161 L CA -0.202 54.576 54.840 -0.104 0.000 1.028 161 L CB 0.514 42.565 42.059 -0.014 0.000 1.400 161 L HN 0.662 nan 8.230 nan 0.000 0.591 162 S N -1.079 114.417 115.700 -0.341 0.000 2.584 162 S HA 0.116 4.587 4.470 0.001 0.000 0.270 162 S C 0.700 175.051 174.600 -0.414 0.000 1.346 162 S CA 0.148 57.959 58.200 -0.648 0.000 1.018 162 S CB 0.646 62.941 63.200 -1.509 0.000 0.899 162 S HN 0.298 nan 8.310 nan 0.000 0.542 163 T N 1.226 115.570 114.554 -0.349 0.000 3.704 163 T HA -0.174 4.177 4.350 0.001 0.000 0.388 163 T C -0.318 174.322 174.700 -0.101 0.000 0.763 163 T CA 1.327 63.345 62.100 -0.136 0.000 2.005 163 T CB -2.393 66.443 68.868 -0.053 0.000 1.752 163 T HN 0.882 nan 8.240 nan 0.000 0.747 164 N N -0.348 118.283 118.700 -0.114 0.000 3.283 164 N HA 0.515 5.255 4.740 0.001 0.000 0.338 164 N C 0.036 175.486 175.510 -0.101 0.000 1.517 164 N CA -0.991 52.008 53.050 -0.085 0.000 0.733 164 N CB 0.787 39.232 38.487 -0.070 0.000 1.797 164 N HN 0.041 nan 8.380 nan 0.000 0.637 165 Q N 0.739 120.485 119.800 -0.089 0.000 2.182 165 Q HA 0.339 4.679 4.340 0.001 0.000 0.270 165 Q C -0.894 175.030 176.000 -0.127 0.000 0.861 165 Q CA -0.121 55.626 55.803 -0.093 0.000 1.098 165 Q CB 0.157 28.865 28.738 -0.051 0.000 1.188 165 Q HN 0.443 nan 8.270 nan 0.000 0.464 166 L N 0.894 121.992 121.223 -0.207 0.000 2.380 166 L HA 0.097 4.438 4.340 0.001 0.000 0.273 166 L C 1.360 178.039 176.870 -0.319 0.000 1.138 166 L CA 0.371 55.078 54.840 -0.222 0.000 0.832 166 L CB 0.654 42.578 42.059 -0.225 0.000 1.124 166 L HN 0.142 nan 8.230 nan 0.000 0.454 167 Q N 1.133 120.879 119.800 -0.090 0.000 2.280 167 Q HA 0.147 4.487 4.340 0.001 0.000 0.228 167 Q C -0.165 175.989 176.000 0.258 0.000 0.857 167 Q CA -0.012 55.801 55.803 0.017 0.000 0.939 167 Q CB 1.077 29.831 28.738 0.027 0.000 1.114 167 Q HN 0.834 nan 8.270 nan 0.000 0.514 168 S N -1.132 114.765 115.700 0.328 0.000 2.636 168 S HA 0.555 5.026 4.470 0.001 0.000 0.266 168 S C -1.088 173.702 174.600 0.317 0.000 1.147 168 S CA -0.838 57.575 58.200 0.356 0.000 0.815 168 S CB 1.259 64.564 63.200 0.175 0.000 1.119 168 S HN 0.109 nan 8.310 nan 0.000 0.470 169 V N -1.835 118.194 119.914 0.192 0.000 2.823 169 V HA 0.867 4.988 4.120 0.001 0.000 0.312 169 V C -3.157 172.914 176.094 -0.038 0.000 1.072 169 V CA -2.464 59.880 62.300 0.074 0.000 0.937 169 V CB 0.789 32.611 31.823 -0.002 0.000 1.013 169 V HN 0.809 nan 8.190 nan 0.000 0.430 170 P HA 0.115 nan 4.420 nan 0.000 0.269 170 P C -0.164 176.920 177.300 -0.360 0.000 1.209 170 P CA 0.130 63.127 63.100 -0.172 0.000 0.776 170 P CB 0.078 31.668 31.700 -0.184 0.000 0.876 171 H N 2.311 121.149 119.070 -0.386 0.000 3.140 171 H HA -0.016 4.540 4.556 0.001 0.000 0.316 171 H C 1.470 176.276 175.328 -0.871 0.000 0.986 171 H CA 2.147 57.806 56.048 -0.648 0.000 1.397 171 H CB -0.229 29.347 29.762 -0.310 0.000 1.377 171 H HN 0.825 nan 8.280 nan 0.000 0.585 172 G N 3.083 110.636 108.800 -2.079 0.000 2.162 172 G HA2 -0.366 3.595 3.960 0.001 0.000 0.260 172 G HA3 -0.366 3.595 3.960 0.001 0.000 0.260 172 G C 1.364 175.871 174.900 -0.654 0.000 0.976 172 G CA 0.693 45.146 45.100 -1.077 0.000 0.655 172 G HN 0.939 nan 8.290 nan 0.000 0.533 173 A N -0.381 121.923 122.820 -0.859 0.000 1.958 173 A HA 0.174 4.494 4.320 0.001 0.000 0.221 173 A C 1.756 179.158 177.584 -0.302 0.000 1.178 173 A CA 2.329 54.010 52.037 -0.593 0.000 0.642 173 A CB -0.435 18.017 19.000 -0.913 0.000 0.816 173 A HN 0.922 nan 8.150 nan 0.000 0.453 174 F N -0.611 119.347 119.950 0.013 0.000 2.678 174 F HA 0.202 4.730 4.527 0.001 0.000 0.305 174 F C 1.120 176.993 175.800 0.121 0.000 1.090 174 F CA -0.723 57.236 58.000 -0.068 0.000 1.272 174 F CB -0.182 38.440 39.000 -0.629 0.000 1.060 174 F HN 0.083 nan 8.300 nan 0.000 0.576 175 D N 0.445 121.002 120.400 0.261 0.000 2.218 175 D HA -0.074 4.566 4.640 0.001 0.000 0.204 175 D C 1.996 178.418 176.300 0.204 0.000 0.976 175 D CA 0.903 55.061 54.000 0.263 0.000 0.853 175 D CB 0.022 40.926 40.800 0.173 0.000 0.939 175 D HN 0.127 nan 8.370 nan 0.000 0.481 176 R N 0.059 120.660 120.500 0.168 0.000 2.317 176 R HA 0.174 4.515 4.340 0.001 0.000 0.208 176 R C 0.575 176.955 176.300 0.134 0.000 0.914 176 R CA -0.054 56.125 56.100 0.133 0.000 1.060 176 R CB 0.066 30.430 30.300 0.107 0.000 1.015 176 R HN 0.236 nan 8.270 nan 0.000 0.498 177 L N 1.054 122.380 121.223 0.172 0.000 2.480 177 L HA 0.224 4.564 4.340 0.001 0.000 0.243 177 L C 1.565 178.508 176.870 0.123 0.000 1.315 177 L CA -0.382 54.538 54.840 0.133 0.000 1.231 177 L CB 0.339 42.474 42.059 0.125 0.000 1.444 177 L HN 0.107 nan 8.230 nan 0.000 0.409 178 G N 0.573 109.430 108.800 0.094 0.000 2.470 178 G HA2 -0.168 3.792 3.960 0.001 0.000 0.220 178 G HA3 -0.168 3.792 3.960 0.001 0.000 0.220 178 G C 1.406 176.334 174.900 0.046 0.000 1.121 178 G CA 0.261 45.404 45.100 0.073 0.000 0.766 178 G HN 0.467 nan 8.290 nan 0.000 0.553 179 K N -0.486 119.934 120.400 0.033 0.000 2.372 179 K HA 0.245 4.566 4.320 0.001 0.000 0.200 179 K C 0.016 176.617 176.600 0.003 0.000 1.022 179 K CA -0.640 55.654 56.287 0.012 0.000 1.125 179 K CB 0.490 32.991 32.500 0.002 0.000 0.855 179 K HN 0.187 nan 8.250 nan 0.000 0.524 180 L N 2.061 123.294 121.223 0.018 0.000 2.540 180 L HA -0.103 4.237 4.340 0.001 0.000 0.276 180 L C 0.942 177.811 176.870 -0.002 0.000 1.212 180 L CA 1.043 55.885 54.840 0.003 0.000 0.893 180 L CB 0.581 42.667 42.059 0.046 0.000 1.138 180 L HN 0.156 nan 8.230 nan 0.000 0.491 181 Q N 1.640 121.427 119.800 -0.022 0.000 2.471 181 Q HA 0.239 4.579 4.340 0.001 0.000 0.241 181 Q C -0.293 175.692 176.000 -0.024 0.000 0.886 181 Q CA 0.360 56.149 55.803 -0.024 0.000 0.953 181 Q CB 0.663 29.386 28.738 -0.025 0.000 1.108 181 Q HN 0.700 nan 8.270 nan 0.000 0.575 182 T N 0.869 115.401 114.554 -0.037 0.000 2.928 182 T HA 0.584 4.934 4.350 0.001 0.000 0.296 182 T C -1.430 173.227 174.700 -0.071 0.000 1.000 182 T CA -0.388 61.690 62.100 -0.036 0.000 0.989 182 T CB 1.707 70.555 68.868 -0.033 0.000 1.005 182 T HN 0.090 nan 8.240 nan 0.000 0.442 183 I N 3.196 123.733 120.570 -0.055 0.000 2.647 183 I HA 0.644 4.815 4.170 0.001 0.000 0.295 183 I C -0.565 175.515 176.117 -0.063 0.000 1.078 183 I CA -0.584 60.637 61.300 -0.131 0.000 1.048 183 I CB 2.054 39.903 38.000 -0.251 0.000 1.239 183 I HN 0.726 nan 8.210 nan 0.000 0.421 184 T N 5.062 119.558 114.554 -0.096 0.000 2.807 184 T HA 0.584 4.934 4.350 0.001 0.000 0.279 184 T C -0.020 174.617 174.700 -0.106 0.000 0.993 184 T CA -0.562 61.510 62.100 -0.047 0.000 0.970 184 T CB 1.572 70.402 68.868 -0.063 0.000 0.950 184 T HN 0.586 nan 8.240 nan 0.000 0.441 185 L N 1.826 123.043 121.223 -0.010 0.000 3.217 185 L HA 0.369 4.710 4.340 0.001 0.000 0.288 185 L C 0.295 177.240 176.870 0.126 0.000 1.202 185 L CA -0.784 54.105 54.840 0.082 0.000 1.027 185 L CB 0.164 42.341 42.059 0.197 0.000 1.427 185 L HN 0.742 nan 8.230 nan 0.000 0.600 186 F N 0.330 120.356 119.950 0.126 0.000 2.539 186 F HA 0.515 5.043 4.527 0.001 0.000 0.340 186 F C 1.348 177.182 175.800 0.057 0.000 1.185 186 F CA -0.086 57.975 58.000 0.101 0.000 1.333 186 F CB -0.155 38.883 39.000 0.064 0.000 1.152 186 F HN 0.069 nan 8.300 nan 0.000 0.602 187 G N 1.291 110.257 108.800 0.277 0.000 2.147 187 G HA2 -0.312 3.648 3.960 0.001 0.000 0.244 187 G HA3 -0.312 3.648 3.960 0.001 0.000 0.244 187 G C -0.379 174.495 174.900 -0.043 0.000 1.005 187 G CA 0.284 45.468 45.100 0.140 0.000 0.713 187 G HN 0.983 nan 8.290 nan 0.000 0.515 188 N N -0.905 117.720 118.700 -0.126 0.000 2.725 188 N HA 0.668 5.408 4.740 0.001 0.000 0.312 188 N C 0.220 175.554 175.510 -0.292 0.000 1.295 188 N CA -0.615 52.228 53.050 -0.344 0.000 0.914 188 N CB 0.540 38.562 38.487 -0.774 0.000 1.177 188 N HN 0.143 nan 8.380 nan 0.000 0.601 189 Q N 0.173 119.741 119.800 -0.386 0.000 2.928 189 Q HA 0.359 4.699 4.340 0.001 0.000 0.353 189 Q C -1.393 174.519 176.000 -0.147 0.000 0.870 189 Q CA -0.293 55.404 55.803 -0.176 0.000 0.963 189 Q CB 0.247 28.928 28.738 -0.096 0.000 1.419 189 Q HN 0.376 nan 8.270 nan 0.000 0.396 190 F N 1.192 121.170 119.950 0.046 0.000 2.578 190 F HA 0.022 4.550 4.527 0.001 0.000 0.376 190 F C 1.004 176.829 175.800 0.041 0.000 1.085 190 F CA -0.100 57.929 58.000 0.048 0.000 1.260 190 F CB 0.441 39.476 39.000 0.059 0.000 1.095 190 F HN 0.187 nan 8.300 nan 0.000 0.573 191 D N 3.042 123.587 120.400 0.241 0.000 2.428 191 D HA 0.153 4.793 4.640 0.001 0.000 0.221 191 D C 0.037 176.413 176.300 0.128 0.000 1.123 191 D CA -0.308 53.775 54.000 0.139 0.000 0.869 191 D CB 0.565 41.424 40.800 0.098 0.000 1.032 191 D HN 0.539 nan 8.370 nan 0.000 0.506 192 c N 2.298 120.961 118.600 0.105 0.000 2.613 192 c HA 0.042 4.613 4.570 0.001 0.000 0.273 192 c C 2.198 176.317 174.090 0.050 0.000 1.304 192 c CA 0.480 56.854 56.329 0.075 0.000 1.702 192 c CB -1.602 40.947 42.510 0.065 0.000 1.792 192 c HN 0.698 nan 8.230 nan 0.000 0.588 193 S N 0.877 116.607 115.700 0.050 0.000 2.548 193 S HA 0.049 4.519 4.470 0.001 0.000 0.215 193 S C 0.600 175.222 174.600 0.036 0.000 0.976 193 S CA -0.378 57.843 58.200 0.036 0.000 0.908 193 S CB -0.038 63.182 63.200 0.034 0.000 0.781 193 S HN 0.813 nan 8.310 nan 0.000 0.519 194 R N -0.751 119.777 120.500 0.047 0.000 2.604 194 R HA 0.591 4.931 4.340 0.001 0.000 0.287 194 R C 0.346 176.677 176.300 0.050 0.000 0.970 194 R CA -0.475 55.653 56.100 0.047 0.000 0.946 194 R CB 0.308 30.639 30.300 0.051 0.000 1.127 194 R HN 0.027 nan 8.270 nan 0.000 0.473 195 c N 1.700 120.328 118.600 0.047 0.000 2.411 195 c HA -0.067 4.503 4.570 0.001 0.000 0.279 195 c C 1.866 176.001 174.090 0.075 0.000 1.288 195 c CA 0.898 57.260 56.329 0.054 0.000 1.764 195 c CB -1.022 41.517 42.510 0.047 0.000 1.974 195 c HN 0.939 nan 8.230 nan 0.000 0.498 196 E N 0.593 120.838 120.200 0.075 0.000 2.219 196 E HA -0.185 4.165 4.350 0.001 0.000 0.198 196 E C 1.750 178.417 176.600 0.111 0.000 0.998 196 E CA 0.672 57.130 56.400 0.096 0.000 0.818 196 E CB -0.368 29.381 29.700 0.081 0.000 0.741 196 E HN 0.623 nan 8.360 nan 0.000 0.477 197 I N 0.148 120.770 120.570 0.085 0.000 2.567 197 I HA -0.196 3.975 4.170 0.001 0.000 0.257 197 I C 1.551 177.698 176.117 0.050 0.000 1.184 197 I CA 0.940 62.274 61.300 0.056 0.000 1.451 197 I CB 0.058 38.084 38.000 0.043 0.000 1.089 197 I HN 0.125 nan 8.210 nan 0.000 0.441 198 L N -1.123 120.148 121.223 0.080 0.000 2.131 198 L HA -0.236 4.104 4.340 0.001 0.000 0.210 198 L C 2.449 179.372 176.870 0.089 0.000 1.092 198 L CA 1.381 56.265 54.840 0.073 0.000 0.759 198 L CB -0.977 41.135 42.059 0.088 0.000 0.903 198 L HN 0.341 nan 8.230 nan 0.000 0.435 199 Y N 0.713 121.037 120.300 0.039 0.000 2.145 199 Y HA -0.293 4.257 4.550 0.001 0.000 0.286 199 Y C 2.357 178.279 175.900 0.036 0.000 1.145 199 Y CA 1.631 59.732 58.100 0.002 0.000 1.148 199 Y CB -0.181 38.212 38.460 -0.112 0.000 0.981 199 Y HN 0.033 nan 8.280 nan 0.000 0.507 200 L N 0.368 121.518 121.223 -0.122 0.000 2.027 200 L HA -0.134 4.207 4.340 0.001 0.000 0.206 200 L C 2.746 179.563 176.870 -0.088 0.000 1.074 200 L CA 2.261 57.005 54.840 -0.161 0.000 0.745 200 L CB -1.376 40.592 42.059 -0.152 0.000 0.898 200 L HN 0.480 nan 8.230 nan 0.000 0.433 201 S N -1.251 114.405 115.700 -0.073 0.000 2.356 201 S HA -0.322 4.148 4.470 0.001 0.000 0.223 201 S C 2.023 176.597 174.600 -0.043 0.000 1.032 201 S CA 1.427 59.599 58.200 -0.047 0.000 1.005 201 S CB -0.878 62.301 63.200 -0.034 0.000 0.867 201 S HN 0.672 nan 8.310 nan 0.000 0.449 202 Q N -0.404 119.363 119.800 -0.055 0.000 2.084 202 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 202 Q C 1.949 177.894 176.000 -0.092 0.000 0.978 202 Q CA 1.666 57.431 55.803 -0.064 0.000 0.844 202 Q CB -0.381 28.334 28.738 -0.038 0.000 0.898 202 Q HN 0.802 nan 8.270 nan 0.000 0.426 203 W N 0.774 121.880 121.300 -0.323 0.000 2.358 203 W HA -0.147 4.514 4.660 0.001 0.000 0.303 203 W C 1.674 178.100 176.519 -0.156 0.000 1.208 203 W CA 1.515 58.688 57.345 -0.285 0.000 1.274 203 W CB -0.129 29.070 29.460 -0.436 0.000 1.138 203 W HN 0.132 nan 8.180 nan 0.000 0.515 204 I N 0.356 120.983 120.570 0.094 0.000 2.226 204 I HA -0.306 3.865 4.170 0.001 0.000 0.245 204 I C 2.558 178.579 176.117 -0.161 0.000 1.100 204 I CA 1.376 62.676 61.300 0.001 0.000 1.374 204 I CB -0.615 37.427 38.000 0.071 0.000 1.057 204 I HN -0.058 nan 8.210 nan 0.000 0.413 205 R N 0.680 121.101 120.500 -0.131 0.000 2.096 205 R HA -0.172 4.169 4.340 0.001 0.000 0.235 205 R C 1.758 177.946 176.300 -0.188 0.000 1.127 205 R CA 1.379 57.401 56.100 -0.129 0.000 0.968 205 R CB -0.191 30.055 30.300 -0.090 0.000 0.861 205 R HN 0.490 nan 8.270 nan 0.000 0.440 206 E N -0.530 119.503 120.200 -0.277 0.000 2.474 206 E HA 0.049 4.399 4.350 0.001 0.000 0.194 206 E C 0.249 176.578 176.600 -0.452 0.000 1.041 206 E CA 0.146 56.358 56.400 -0.314 0.000 0.874 206 E CB 0.402 29.928 29.700 -0.289 0.000 0.914 206 E HN 0.275 nan 8.360 nan 0.000 0.498 207 N N 0.001 118.319 118.700 -0.636 0.000 2.517 207 N HA 0.126 4.866 4.740 0.001 0.000 0.285 207 N C 0.238 175.477 175.510 -0.451 0.000 1.528 207 N CA 0.054 52.672 53.050 -0.721 0.000 0.892 207 N CB 1.247 38.795 38.487 -1.565 0.000 1.356 207 N HN -0.119 nan 8.380 nan 0.000 0.495 208 S N 1.079 116.612 115.700 -0.280 0.000 2.400 208 S HA -0.082 4.388 4.470 0.001 0.000 0.232 208 S C 1.626 176.159 174.600 -0.112 0.000 1.025 208 S CA 1.129 59.234 58.200 -0.158 0.000 0.993 208 S CB -0.075 63.057 63.200 -0.114 0.000 0.808 208 S HN 0.491 nan 8.310 nan 0.000 0.478 209 N N 0.616 119.243 118.700 -0.122 0.000 2.381 209 N HA -0.021 4.720 4.740 0.001 0.000 0.182 209 N C 1.534 177.005 175.510 -0.065 0.000 1.025 209 N CA 0.698 53.699 53.050 -0.081 0.000 0.888 209 N CB 0.037 38.477 38.487 -0.079 0.000 0.965 209 N HN 0.365 nan 8.380 nan 0.000 0.438 210 K N 0.287 120.635 120.400 -0.086 0.000 2.305 210 K HA 0.082 4.402 4.320 0.001 0.000 0.199 210 K C -0.137 176.469 176.600 0.010 0.000 1.047 210 K CA 0.343 56.609 56.287 -0.036 0.000 0.976 210 K CB 0.492 32.975 32.500 -0.028 0.000 0.765 210 K HN -0.020 nan 8.250 nan 0.000 0.474 211 V N 3.728 123.651 119.914 0.016 0.000 2.405 211 V HA 0.076 4.197 4.120 0.001 0.000 0.264 211 V C 0.049 176.177 176.094 0.057 0.000 1.048 211 V CA -0.028 62.308 62.300 0.061 0.000 0.966 211 V CB 0.281 32.152 31.823 0.080 0.000 1.015 211 V HN 0.145 nan 8.190 nan 0.000 0.477 212 K N 3.337 123.784 120.400 0.078 0.000 2.350 212 K HA 0.576 4.897 4.320 0.001 0.000 0.241 212 K C -0.856 175.840 176.600 0.160 0.000 0.994 212 K CA -0.915 55.421 56.287 0.083 0.000 0.839 212 K CB 2.236 34.769 32.500 0.054 0.000 1.244 212 K HN 0.701 nan 8.250 nan 0.000 0.443 222 S N 5.189 120.896 115.700 0.012 0.000 2.630 222 S HA 0.269 4.740 4.470 0.001 0.000 0.173 222 S C -2.068 172.555 174.600 0.038 0.000 1.048 222 S CA -0.592 57.617 58.200 0.014 0.000 1.172 222 S CB 0.667 63.867 63.200 -0.001 0.000 1.638 222 S HN 0.495 nan 8.310 nan 0.000 0.429 223 P HA -0.047 nan 4.420 nan 0.000 0.219 223 P C 0.544 177.867 177.300 0.038 0.000 1.146 223 P CA 1.039 64.158 63.100 0.031 0.000 0.808 223 P CB 0.105 31.803 31.700 -0.003 0.000 0.779 224 D N -0.428 119.988 120.400 0.026 0.000 2.355 224 D HA 0.016 4.657 4.640 0.001 0.000 0.218 224 D C 2.050 178.378 176.300 0.046 0.000 1.004 224 D CA 0.725 54.743 54.000 0.028 0.000 0.880 224 D CB -0.664 40.144 40.800 0.013 0.000 0.911 224 D HN 0.232 nan 8.370 nan 0.000 0.528 225 G N 0.142 108.976 108.800 0.058 0.000 2.920 225 G HA2 0.035 3.995 3.960 0.001 0.000 0.208 225 G HA3 0.035 3.995 3.960 0.001 0.000 0.208 225 G C 0.613 175.607 174.900 0.157 0.000 1.159 225 G CA -0.006 45.140 45.100 0.077 0.000 0.784 225 G HN 0.106 nan 8.290 nan 0.000 0.535 226 V N 2.282 122.291 119.914 0.159 0.000 2.333 226 V HA 0.479 4.600 4.120 0.001 0.000 0.274 226 V C 0.269 176.473 176.094 0.184 0.000 1.028 226 V CA -0.411 62.019 62.300 0.217 0.000 0.851 226 V CB 0.496 32.422 31.823 0.173 0.000 1.000 226 V HN 0.319 nan 8.190 nan 0.000 0.456 227 T N 1.255 115.944 114.554 0.224 0.000 2.907 227 T HA 0.555 4.906 4.350 0.001 0.000 0.290 227 T C -0.058 174.775 174.700 0.222 0.000 1.066 227 T CA -0.702 61.501 62.100 0.172 0.000 1.012 227 T CB 1.420 70.359 68.868 0.118 0.000 1.184 227 T HN 0.512 nan 8.240 nan 0.000 0.522 228 c N 0.836 119.533 118.600 0.160 0.000 2.580 228 c HA 0.471 5.041 4.570 0.001 0.000 0.371 228 c C 2.487 176.648 174.090 0.119 0.000 1.308 228 c CA -0.360 56.066 56.329 0.161 0.000 2.428 228 c CB 0.595 43.170 42.510 0.108 0.000 2.529 228 c HN 1.103 nan 8.230 nan 0.000 0.657 229 S N 1.074 116.837 115.700 0.105 0.000 2.419 229 S HA -0.170 4.300 4.470 0.001 0.000 0.235 229 S C 1.487 176.119 174.600 0.052 0.000 1.019 229 S CA 2.167 60.406 58.200 0.064 0.000 0.982 229 S CB -0.388 62.844 63.200 0.054 0.000 0.789 229 S HN 0.952 nan 8.310 nan 0.000 0.490 230 D N -1.553 118.881 120.400 0.056 0.000 2.349 230 D HA 0.272 4.913 4.640 0.001 0.000 0.214 230 D C 1.200 177.523 176.300 0.040 0.000 1.063 230 D CA 0.894 54.919 54.000 0.042 0.000 0.847 230 D CB -0.246 40.576 40.800 0.038 0.000 0.933 230 D HN 0.402 nan 8.370 nan 0.000 0.513 231 G N 0.455 109.284 108.800 0.048 0.000 2.232 231 G HA2 -0.294 3.666 3.960 0.001 0.000 0.226 231 G HA3 -0.294 3.666 3.960 0.001 0.000 0.226 231 G C 0.251 175.177 174.900 0.043 0.000 0.996 231 G CA 0.029 45.156 45.100 0.044 0.000 0.626 231 G HN 0.621 nan 8.290 nan 0.000 0.509 232 K N 1.117 121.542 120.400 0.043 0.000 2.414 232 K HA 0.451 4.772 4.320 0.001 0.000 0.272 232 K C 0.586 177.215 176.600 0.048 0.000 0.993 232 K CA -0.273 56.036 56.287 0.037 0.000 0.964 232 K CB 0.635 33.153 32.500 0.030 0.000 0.925 232 K HN 0.056 nan 8.250 nan 0.000 0.487 233 V N 5.561 125.497 119.914 0.036 0.000 2.508 233 V HA -0.067 4.054 4.120 0.001 0.000 0.281 233 V C 1.497 177.610 176.094 0.032 0.000 1.041 233 V CA -0.168 62.156 62.300 0.040 0.000 1.016 233 V CB 1.288 33.126 31.823 0.026 0.000 0.984 233 V HN 0.794 nan 8.190 nan 0.000 0.478 234 V N 6.200 126.138 119.914 0.040 0.000 2.324 234 V HA -0.267 3.854 4.120 0.001 0.000 0.250 234 V C 2.389 178.476 176.094 -0.012 0.000 1.060 234 V CA 2.623 64.927 62.300 0.006 0.000 1.042 234 V CB -0.865 30.930 31.823 -0.046 0.000 0.650 234 V HN 1.041 nan 8.190 nan 0.000 0.450 235 R N 1.256 121.752 120.500 -0.007 0.000 2.357 235 R HA -0.077 4.264 4.340 0.001 0.000 0.202 235 R C 1.642 177.931 176.300 -0.018 0.000 1.047 235 R CA 1.314 57.404 56.100 -0.017 0.000 1.034 235 R CB -0.889 29.400 30.300 -0.019 0.000 0.875 235 R HN 0.632 nan 8.270 nan 0.000 0.473 236 T N -2.709 111.839 114.554 -0.010 0.000 3.107 236 T HA 0.203 4.554 4.350 0.001 0.000 0.249 236 T C 0.549 175.238 174.700 -0.018 0.000 1.096 236 T CA -0.402 61.691 62.100 -0.013 0.000 1.012 236 T CB 0.250 69.114 68.868 -0.006 0.000 0.977 236 T HN -0.004 nan 8.240 nan 0.000 0.527 237 V N 3.501 123.404 119.914 -0.017 0.000 2.461 237 V HA 0.558 4.679 4.120 0.001 0.000 0.275 237 V C 0.701 176.778 176.094 -0.028 0.000 1.047 237 V CA -0.327 61.960 62.300 -0.021 0.000 0.955 237 V CB 0.775 32.592 31.823 -0.010 0.000 0.988 237 V HN 0.748 nan 8.190 nan 0.000 0.471 238 T N 0.526 115.052 114.554 -0.047 0.000 2.864 238 T HA 0.329 4.679 4.350 0.001 0.000 0.289 238 T C 0.755 175.402 174.700 -0.089 0.000 1.082 238 T CA -0.641 61.427 62.100 -0.052 0.000 1.009 238 T CB 1.520 70.354 68.868 -0.057 0.000 1.234 238 T HN 0.303 nan 8.240 nan 0.000 0.526 239 N N 0.408 119.061 118.700 -0.078 0.000 2.149 239 N HA -0.164 4.577 4.740 0.001 0.000 0.188 239 N C 1.646 176.907 175.510 -0.416 0.000 1.019 239 N CA 2.042 55.020 53.050 -0.121 0.000 0.857 239 N CB -0.370 38.127 38.487 0.017 0.000 0.997 239 N HN 0.845 nan 8.380 nan 0.000 0.426 240 E N -0.749 119.117 120.200 -0.556 0.000 2.058 240 E HA -0.178 4.173 4.350 0.001 0.000 0.194 240 E C 1.438 177.738 176.600 -0.501 0.000 0.997 240 E CA 1.752 57.588 56.400 -0.940 0.000 0.801 240 E CB -0.261 29.157 29.700 -0.470 0.000 0.746 240 E HN 0.298 nan 8.360 nan 0.000 0.450 241 T N 1.211 115.611 114.554 -0.257 0.000 2.685 241 T HA -0.177 4.173 4.350 0.001 0.000 0.268 241 T C 1.461 176.084 174.700 -0.129 0.000 1.034 241 T CA 1.271 63.285 62.100 -0.144 0.000 1.149 241 T CB -0.134 68.683 68.868 -0.086 0.000 0.860 241 T HN 0.204 nan 8.240 nan 0.000 0.449 242 L N 0.439 121.573 121.223 -0.149 0.000 2.672 242 L HA 0.213 4.554 4.340 0.001 0.000 0.236 242 L C 0.495 177.304 176.870 -0.100 0.000 1.186 242 L CA 0.153 54.938 54.840 -0.093 0.000 0.977 242 L CB -0.257 41.769 42.059 -0.055 0.000 1.203 242 L HN 0.295 nan 8.230 nan 0.000 0.448 243 K N -0.771 119.524 120.400 -0.175 0.000 3.129 243 K HA -0.266 4.055 4.320 0.001 0.000 0.273 243 K C -0.431 176.200 176.600 0.052 0.000 1.123 243 K CA 0.432 56.675 56.287 -0.074 0.000 0.800 243 K CB -1.808 30.698 32.500 0.010 0.000 1.238 243 K HN 0.285 nan 8.250 nan 0.000 0.492 244 Y N -1.910 118.400 120.300 0.018 0.000 4.079 244 Y HA -0.283 4.267 4.550 0.001 0.000 0.223 244 Y C 1.113 177.024 175.900 0.017 0.000 1.155 244 Y CA 1.405 59.515 58.100 0.017 0.000 1.805 244 Y CB -2.235 36.233 38.460 0.014 0.000 1.571 244 Y HN 0.405 nan 8.280 nan 0.000 0.654 245 E N -1.513 118.747 120.200 0.099 0.000 2.481 245 E HA 0.020 4.370 4.350 0.001 0.000 0.195 245 E C 0.830 177.468 176.600 0.065 0.000 1.047 245 E CA 0.599 57.044 56.400 0.075 0.000 0.867 245 E CB 0.148 29.875 29.700 0.045 0.000 0.858 245 E HN 0.426 nan 8.360 nan 0.000 0.513 246 c N 0.000 118.643 118.600 0.071 0.000 2.653 246 c HA 0.000 4.571 4.570 0.001 0.000 0.325 246 c CA 0.000 56.365 56.329 0.061 0.000 1.963 246 c CB 0.000 42.544 42.510 0.056 0.000 2.134 246 c HN 0.000 nan 8.230 nan 0.000 0.568