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 1zzh_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALREEAKGLF EVIPMQAPQX XXXNTVTRDK IDLGAMLFFD PRMSKSGVFS DATA SEQUENCE CQSCHNVGLG GVDGLETSIG HGWQKGPRNA PTALNAVFNV AQFWDGRAPD DATA SEQUENCE LAAQAXXXXX XXXXMNNTPE NLVATVQSMP GYVEAFAKAF PGQKDPISFD DATA SEQUENCE NFALAVEAFE ATLITPNSKF DQWLMGADGA MSADEKAGLK LFIDTGCAAC DATA SEQUENCE HNGINIGGNG YYPFGVVEKP GAEVLPXXDK GRFAVTATAD DEYVFRAGPL DATA SEQUENCE RNIALTAPYF HSGKVWDLRE AVSVMANSQL GATLDDTQVD QITAFLGTLT DATA SEQUENCE GEQPEVVHPI LPVRSAQTPR PEH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.644 177.584 0.101 0.000 1.274 4 A CA 0.000 52.071 52.037 0.056 0.000 0.836 4 A CB 0.000 19.033 19.000 0.055 0.000 0.831 5 L N 1.387 122.712 121.223 0.170 0.000 2.093 5 L HA 0.121 4.461 4.340 0.000 0.000 0.208 5 L C 2.238 179.328 176.870 0.366 0.000 1.085 5 L CA 2.857 57.848 54.840 0.251 0.000 0.755 5 L CB -0.611 41.626 42.059 0.297 0.000 0.904 5 L HN 0.541 nan 8.230 nan 0.000 0.435 6 R N -0.675 120.007 120.500 0.304 0.000 2.081 6 R HA -0.223 4.117 4.340 0.000 0.000 0.235 6 R C 2.218 178.545 176.300 0.045 0.000 1.131 6 R CA 1.553 57.679 56.100 0.043 0.000 0.960 6 R CB -0.210 29.813 30.300 -0.462 0.000 0.856 6 R HN 0.390 nan 8.270 nan 0.000 0.436 7 E N 0.828 121.047 120.200 0.031 0.000 2.085 7 E HA -0.240 4.110 4.350 0.000 0.000 0.194 7 E C 1.702 178.334 176.600 0.053 0.000 0.994 7 E CA 1.951 58.361 56.400 0.018 0.000 0.801 7 E CB -0.079 29.626 29.700 0.009 0.000 0.743 7 E HN 0.511 nan 8.360 nan 0.000 0.453 8 E N -0.579 119.676 120.200 0.092 0.000 2.047 8 E HA -0.183 4.167 4.350 0.000 0.000 0.191 8 E C 1.962 178.638 176.600 0.128 0.000 0.987 8 E CA 1.154 57.608 56.400 0.090 0.000 0.799 8 E CB -0.280 29.479 29.700 0.098 0.000 0.752 8 E HN 0.281 nan 8.360 nan 0.000 0.449 9 A N 1.293 124.270 122.820 0.262 0.000 1.902 9 A HA -0.199 4.121 4.320 0.000 0.000 0.217 9 A C 2.070 179.852 177.584 0.330 0.000 1.181 9 A CA 1.673 53.980 52.037 0.451 0.000 0.623 9 A CB -0.446 18.999 19.000 0.741 0.000 0.818 9 A HN 0.173 nan 8.150 nan 0.000 0.443 10 K N -0.889 119.624 120.400 0.188 0.000 2.281 10 K HA -0.108 4.212 4.320 0.000 0.000 0.203 10 K C 1.754 178.374 176.600 0.034 0.000 1.046 10 K CA 0.853 57.194 56.287 0.089 0.000 0.938 10 K CB -0.279 32.226 32.500 0.010 0.000 0.737 10 K HN 0.508 nan 8.250 nan 0.000 0.458 11 G N -0.087 108.716 108.800 0.005 0.000 2.777 11 G HA2 -0.035 3.925 3.960 0.000 0.000 0.211 11 G HA3 -0.035 3.925 3.960 0.000 0.000 0.211 11 G C 1.185 176.005 174.900 -0.133 0.000 1.149 11 G CA 0.043 45.115 45.100 -0.047 0.000 0.785 11 G HN 0.105 nan 8.290 nan 0.000 0.536 12 L N -1.478 119.584 121.223 -0.269 0.000 2.642 12 L HA 0.462 4.802 4.340 0.000 0.000 0.233 12 L C -0.095 176.296 176.870 -0.798 0.000 1.077 12 L CA -0.039 54.410 54.840 -0.653 0.000 0.879 12 L CB 0.415 41.830 42.059 -1.074 0.000 1.151 12 L HN 0.055 nan 8.230 nan 0.000 0.495 13 F N -1.219 118.840 119.950 0.182 0.000 2.675 13 F HA 0.536 5.063 4.527 0.000 0.000 0.324 13 F C -0.247 175.619 175.800 0.109 0.000 1.106 13 F CA -0.945 57.173 58.000 0.196 0.000 0.970 13 F CB 1.381 40.609 39.000 0.381 0.000 1.385 13 F HN -0.305 nan 8.300 nan 0.000 0.489 14 E N 0.042 120.419 120.200 0.295 0.000 2.369 14 E HA 0.544 4.894 4.350 0.000 0.000 0.270 14 E C -1.562 175.076 176.600 0.063 0.000 0.909 14 E CA -1.134 55.325 56.400 0.098 0.000 0.775 14 E CB 3.338 33.037 29.700 -0.001 0.000 1.270 14 E HN 0.417 nan 8.360 nan 0.000 0.445 15 V N 2.148 122.043 119.914 -0.031 0.000 3.036 15 V HA 0.288 4.408 4.120 0.000 0.000 0.308 15 V C -0.393 175.642 176.094 -0.098 0.000 1.070 15 V CA -0.550 61.715 62.300 -0.058 0.000 1.056 15 V CB 0.938 32.705 31.823 -0.094 0.000 1.084 15 V HN 0.509 nan 8.190 nan 0.000 0.471 16 I N 6.604 127.133 120.570 -0.069 0.000 2.416 16 I HA 0.333 4.503 4.170 0.000 0.000 0.288 16 I C -1.811 174.263 176.117 -0.071 0.000 1.051 16 I CA -1.905 59.341 61.300 -0.090 0.000 1.375 16 I CB 0.873 38.891 38.000 0.031 0.000 1.407 16 I HN 0.612 nan 8.210 nan 0.000 0.516 17 P HA 0.077 nan 4.420 nan 0.000 0.272 17 P C 0.492 177.796 177.300 0.007 0.000 1.240 17 P CA -0.396 62.676 63.100 -0.047 0.000 0.791 17 P CB 0.813 32.480 31.700 -0.055 0.000 0.978 18 M N -0.948 118.651 119.600 -0.002 0.000 2.374 18 M HA 0.001 4.481 4.480 0.000 0.000 0.264 18 M C 0.734 177.042 176.300 0.012 0.000 1.067 18 M CA 1.606 56.908 55.300 0.002 0.000 1.103 18 M CB -1.057 31.538 32.600 -0.008 0.000 1.402 18 M HN 0.440 nan 8.290 nan 0.000 0.444 19 Q N -0.957 118.859 119.800 0.027 0.000 2.364 19 Q HA 0.551 4.891 4.340 0.000 0.000 0.257 19 Q C -1.098 174.945 176.000 0.073 0.000 0.956 19 Q CA -0.435 55.386 55.803 0.029 0.000 0.924 19 Q CB 2.319 31.058 28.738 0.003 0.000 1.413 19 Q HN 0.242 nan 8.270 nan 0.000 0.418 20 A N 3.070 125.955 122.820 0.108 0.000 2.429 20 A HA 0.437 4.757 4.320 0.000 0.000 0.242 20 A C -2.138 175.502 177.584 0.094 0.000 1.088 20 A CA -0.554 51.597 52.037 0.190 0.000 0.784 20 A CB -0.492 18.536 19.000 0.047 0.000 1.038 20 A HN 0.387 nan 8.150 nan 0.000 0.501 21 P HA 0.184 nan 4.420 nan 0.000 0.267 21 P C -0.360 176.950 177.300 0.015 0.000 1.200 21 P CA 0.209 63.345 63.100 0.059 0.000 0.772 21 P CB 0.489 32.236 31.700 0.078 0.000 0.855 28 T N -1.644 112.885 114.554 -0.042 0.000 12.057 28 T HA -0.297 4.054 4.350 0.000 0.000 0.412 28 T C 1.105 175.766 174.700 -0.066 0.000 1.495 28 T CA 1.958 64.031 62.100 -0.045 0.000 2.454 28 T CB -1.404 67.443 68.868 -0.035 0.000 2.808 28 T HN 0.199 nan 8.240 nan 0.000 0.847 29 V N 2.062 121.930 119.914 -0.077 0.000 2.358 29 V HA -0.178 3.942 4.120 0.000 0.000 0.246 29 V C 2.772 178.773 176.094 -0.155 0.000 1.047 29 V CA 2.723 64.952 62.300 -0.119 0.000 1.035 29 V CB -1.059 30.694 31.823 -0.116 0.000 0.658 29 V HN 0.940 nan 8.190 nan 0.000 0.452 30 T N -1.172 113.310 114.554 -0.120 0.000 2.995 30 T HA -0.085 4.265 4.350 0.000 0.000 0.269 30 T C 2.084 176.725 174.700 -0.098 0.000 1.091 30 T CA 1.347 63.376 62.100 -0.119 0.000 1.128 30 T CB -0.438 68.379 68.868 -0.084 0.000 0.891 30 T HN 0.526 nan 8.240 nan 0.000 0.492 31 R N 2.017 122.469 120.500 -0.081 0.000 2.119 31 R HA 0.033 4.373 4.340 0.000 0.000 0.222 31 R C 2.020 178.276 176.300 -0.073 0.000 1.088 31 R CA 1.506 57.569 56.100 -0.061 0.000 0.984 31 R CB -1.321 28.951 30.300 -0.048 0.000 0.884 31 R HN 0.526 nan 8.270 nan 0.000 0.447 32 D N -0.106 120.235 120.400 -0.098 0.000 2.183 32 D HA -0.056 4.584 4.640 0.000 0.000 0.205 32 D C 1.699 177.903 176.300 -0.160 0.000 0.962 32 D CA 1.092 55.025 54.000 -0.111 0.000 0.849 32 D CB -0.094 40.639 40.800 -0.111 0.000 0.978 32 D HN 0.469 nan 8.370 nan 0.000 0.488 33 K N 0.686 120.956 120.400 -0.218 0.000 2.063 33 K HA -0.100 4.220 4.320 0.000 0.000 0.208 33 K C 2.214 178.715 176.600 -0.167 0.000 1.048 33 K CA 0.774 56.885 56.287 -0.292 0.000 0.928 33 K CB -0.072 32.230 32.500 -0.330 0.000 0.713 33 K HN 0.079 nan 8.250 nan 0.000 0.442 34 I N 1.131 121.646 120.570 -0.093 0.000 2.226 34 I HA -0.284 3.886 4.170 0.000 0.000 0.245 34 I C 1.706 177.823 176.117 0.000 0.000 1.100 34 I CA 1.163 62.467 61.300 0.007 0.000 1.374 34 I CB -0.276 37.741 38.000 0.029 0.000 1.057 34 I HN 0.208 nan 8.210 nan 0.000 0.413 35 D N 0.678 121.045 120.400 -0.056 0.000 2.117 35 D HA -0.182 4.458 4.640 0.000 0.000 0.197 35 D C 2.009 178.243 176.300 -0.112 0.000 0.987 35 D CA 1.145 55.096 54.000 -0.082 0.000 0.829 35 D CB -0.279 40.475 40.800 -0.076 0.000 0.961 35 D HN 0.183 nan 8.370 nan 0.000 0.460 36 L N 0.923 122.068 121.223 -0.129 0.000 2.046 36 L HA 0.009 4.349 4.340 0.000 0.000 0.208 36 L C 2.194 178.972 176.870 -0.154 0.000 1.077 36 L CA 2.124 56.878 54.840 -0.144 0.000 0.747 36 L CB -1.008 40.876 42.059 -0.292 0.000 0.896 36 L HN 0.043 nan 8.230 nan 0.000 0.432 37 G N -0.949 107.758 108.800 -0.155 0.000 2.440 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 37 G C 1.621 176.370 174.900 -0.251 0.000 1.154 37 G CA 0.973 46.005 45.100 -0.112 0.000 0.767 37 G HN 0.667 nan 8.290 nan 0.000 0.552 38 A N 0.781 123.303 122.820 -0.497 0.000 1.883 38 A HA -0.082 4.238 4.320 0.000 0.000 0.217 38 A C 2.500 179.920 177.584 -0.274 0.000 1.186 38 A CA 2.093 53.570 52.037 -0.933 0.000 0.624 38 A CB -0.432 18.185 19.000 -0.637 0.000 0.822 38 A HN 0.401 nan 8.150 nan 0.000 0.444 39 M N -0.599 118.925 119.600 -0.126 0.000 2.065 39 M HA -0.150 4.330 4.480 0.000 0.000 0.259 39 M C 2.215 178.630 176.300 0.191 0.000 1.069 39 M CA 1.664 56.994 55.300 0.050 0.000 1.110 39 M CB -0.688 31.978 32.600 0.109 0.000 1.328 39 M HN 0.379 nan 8.290 nan 0.000 0.405 40 L N -1.024 120.282 121.223 0.139 0.000 2.042 40 L HA -0.235 4.105 4.340 0.000 0.000 0.210 40 L C 2.540 179.478 176.870 0.113 0.000 1.076 40 L CA 1.427 56.312 54.840 0.076 0.000 0.749 40 L CB -0.834 41.019 42.059 -0.343 0.000 0.893 40 L HN 0.204 nan 8.230 nan 0.000 0.432 41 F N -0.012 119.895 119.950 -0.071 0.000 2.161 41 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 41 F C 1.878 177.608 175.800 -0.117 0.000 1.089 41 F CA 1.511 59.467 58.000 -0.073 0.000 1.282 41 F CB -0.069 38.842 39.000 -0.149 0.000 1.010 41 F HN -0.106 nan 8.300 nan 0.000 0.485 42 F N -0.632 119.342 119.950 0.040 0.000 2.727 42 F HA 0.112 4.639 4.527 0.000 0.000 0.302 42 F C 0.599 176.426 175.800 0.044 0.000 1.097 42 F CA -0.093 57.900 58.000 -0.011 0.000 1.330 42 F CB -0.221 38.631 39.000 -0.246 0.000 1.084 42 F HN -0.249 nan 8.300 nan 0.000 0.578 43 D N 2.172 122.707 120.400 0.224 0.000 2.347 43 D HA 0.110 4.750 4.640 0.000 0.000 0.235 43 D C -1.656 174.747 176.300 0.172 0.000 1.149 43 D CA -2.117 52.024 54.000 0.235 0.000 0.850 43 D CB 1.569 42.567 40.800 0.329 0.000 1.061 43 D HN 0.020 nan 8.370 nan 0.000 0.487 44 P HA -0.013 nan 4.420 nan 0.000 0.233 44 P C 0.841 178.200 177.300 0.099 0.000 1.167 44 P CA 0.289 63.452 63.100 0.105 0.000 0.770 44 P CB 0.469 32.214 31.700 0.075 0.000 0.837 45 R N -0.962 119.613 120.500 0.126 0.000 2.307 45 R HA 0.178 4.518 4.340 0.000 0.000 0.199 45 R C 1.865 178.230 176.300 0.109 0.000 1.000 45 R CA 0.438 56.605 56.100 0.112 0.000 1.023 45 R CB -0.346 30.036 30.300 0.137 0.000 0.908 45 R HN 0.136 nan 8.270 nan 0.000 0.473 46 M N 0.361 120.041 119.600 0.133 0.000 2.562 46 M HA 0.017 4.497 4.480 0.000 0.000 0.257 46 M C 0.884 177.234 176.300 0.083 0.000 1.099 46 M CA 0.609 55.984 55.300 0.125 0.000 1.099 46 M CB -0.366 32.366 32.600 0.219 0.000 1.427 46 M HN -0.066 nan 8.290 nan 0.000 0.489 47 S N -0.353 115.396 115.700 0.083 0.000 2.585 47 S HA 0.319 4.789 4.470 0.000 0.000 0.277 47 S C 0.984 175.614 174.600 0.050 0.000 1.241 47 S CA -0.646 57.598 58.200 0.073 0.000 1.041 47 S CB 2.363 65.640 63.200 0.128 0.000 0.987 47 S HN 0.056 nan 8.310 nan 0.000 0.512 48 K N 2.084 122.505 120.400 0.036 0.000 2.044 48 K HA -0.147 4.173 4.320 0.000 0.000 0.210 48 K C 2.253 178.866 176.600 0.022 0.000 1.049 48 K CA 2.272 58.571 56.287 0.020 0.000 0.927 48 K CB -0.792 31.715 32.500 0.012 0.000 0.713 48 K HN 0.826 nan 8.250 nan 0.000 0.443 49 S N -1.651 114.068 115.700 0.032 0.000 2.461 49 S HA 0.075 4.545 4.470 0.000 0.000 0.228 49 S C 1.486 176.080 174.600 -0.009 0.000 1.005 49 S CA 0.655 58.861 58.200 0.010 0.000 0.942 49 S CB -0.242 62.965 63.200 0.012 0.000 0.776 49 S HN 0.534 nan 8.310 nan 0.000 0.514 50 G N 0.400 109.205 108.800 0.008 0.000 2.143 50 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 50 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 50 G C 0.645 175.521 174.900 -0.039 0.000 0.991 50 G CA 0.697 45.800 45.100 0.005 0.000 0.689 50 G HN 1.443 nan 8.290 nan 0.000 0.522 51 V N -2.684 117.162 119.914 -0.113 0.000 3.455 51 V HA 0.670 4.790 4.120 0.000 0.000 0.250 51 V C 0.852 176.737 176.094 -0.348 0.000 1.230 51 V CA 0.437 62.568 62.300 -0.282 0.000 1.105 51 V CB 0.015 31.552 31.823 -0.477 0.000 0.850 51 V HN 0.300 nan 8.190 nan 0.000 0.461 52 F N 2.384 122.324 119.950 -0.016 0.000 2.420 52 F HA 0.728 5.255 4.527 0.000 0.000 0.342 52 F C 0.612 176.384 175.800 -0.048 0.000 1.113 52 F CA -0.082 57.893 58.000 -0.042 0.000 1.059 52 F CB 1.954 40.911 39.000 -0.072 0.000 1.128 52 F HN 0.254 nan 8.300 nan 0.000 0.475 53 S N 0.573 116.359 115.700 0.143 0.000 2.638 53 S HA 0.327 4.797 4.470 0.000 0.000 0.302 53 S C 0.630 175.130 174.600 -0.165 0.000 1.096 53 S CA -0.937 57.260 58.200 -0.005 0.000 0.953 53 S CB 1.131 64.330 63.200 -0.003 0.000 1.107 53 S HN 0.789 nan 8.310 nan 0.000 0.503 54 C N 0.846 119.895 119.300 -0.419 0.000 2.398 54 C HA -0.112 4.348 4.460 0.000 0.000 0.276 54 C C 2.881 177.486 174.990 -0.643 0.000 1.222 54 C CA 1.463 60.088 59.018 -0.656 0.000 1.746 54 C CB -1.773 25.041 27.740 -1.543 0.000 2.039 54 C HN 1.067 nan 8.230 nan 0.000 0.470 55 Q N 2.311 121.607 119.800 -0.840 0.000 2.133 55 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 55 Q C 2.052 177.997 176.000 -0.091 0.000 0.991 55 Q CA 2.632 58.222 55.803 -0.356 0.000 0.867 55 Q CB -0.723 27.634 28.738 -0.636 0.000 0.911 55 Q HN 0.649 nan 8.270 nan 0.000 0.417 56 S N -1.088 114.579 115.700 -0.054 0.000 2.372 56 S HA -0.198 4.272 4.470 0.000 0.000 0.227 56 S C 1.863 176.471 174.600 0.012 0.000 1.044 56 S CA 1.464 59.710 58.200 0.077 0.000 1.050 56 S CB -0.535 62.834 63.200 0.282 0.000 0.901 56 S HN 0.645 nan 8.310 nan 0.000 0.447 57 C N -0.169 119.042 119.300 -0.149 0.000 2.735 57 C HA 0.225 4.685 4.460 0.000 0.000 0.271 57 C C 0.842 175.592 174.990 -0.401 0.000 1.281 57 C CA -0.444 58.383 59.018 -0.317 0.000 1.719 57 C CB -0.767 26.660 27.740 -0.523 0.000 2.024 57 C HN 0.548 nan 8.230 nan 0.000 0.566 58 H N 1.203 120.290 119.070 0.029 0.000 2.429 58 H HA 0.204 4.760 4.556 0.000 0.000 0.237 58 H C -0.145 175.279 175.328 0.161 0.000 1.378 58 H CA -0.250 55.872 56.048 0.124 0.000 1.170 58 H CB -0.433 29.468 29.762 0.231 0.000 1.671 58 H HN 0.326 nan 8.280 nan 0.000 0.541 59 N N 2.220 121.018 118.700 0.162 0.000 2.414 59 N HA -0.074 4.666 4.740 0.000 0.000 0.268 59 N C 1.571 177.193 175.510 0.186 0.000 1.286 59 N CA 0.169 53.315 53.050 0.161 0.000 0.896 59 N CB 1.035 39.595 38.487 0.122 0.000 1.093 59 N HN 0.272 nan 8.380 nan 0.000 0.480 60 V N 2.381 122.429 119.914 0.223 0.000 3.078 60 V HA 0.059 4.179 4.120 0.000 0.000 0.265 60 V C 1.627 177.822 176.094 0.168 0.000 1.122 60 V CA 1.753 64.174 62.300 0.201 0.000 1.141 60 V CB -0.625 31.368 31.823 0.284 0.000 0.735 60 V HN 0.571 nan 8.190 nan 0.000 0.498 61 G N -0.522 108.379 108.800 0.169 0.000 2.887 61 G HA2 0.280 4.240 3.960 0.000 0.000 0.211 61 G HA3 0.280 4.240 3.960 0.000 0.000 0.211 61 G C 0.812 175.774 174.900 0.103 0.000 1.152 61 G CA -0.111 45.069 45.100 0.134 0.000 0.769 61 G HN 0.488 nan 8.290 nan 0.000 0.541 62 L N 1.442 122.728 121.223 0.104 0.000 3.030 62 L HA 0.323 4.663 4.340 0.000 0.000 0.252 62 L C 1.350 178.266 176.870 0.076 0.000 1.316 62 L CA -0.117 54.773 54.840 0.083 0.000 0.975 62 L CB 0.415 42.522 42.059 0.081 0.000 1.357 62 L HN 0.258 nan 8.230 nan 0.000 0.534 63 G N 0.101 108.943 108.800 0.070 0.000 2.258 63 G HA2 -0.314 3.646 3.960 0.000 0.000 0.274 63 G HA3 -0.314 3.646 3.960 0.000 0.000 0.274 63 G C 1.006 175.951 174.900 0.076 0.000 1.021 63 G CA 0.550 45.685 45.100 0.059 0.000 0.798 63 G HN 0.877 nan 8.290 nan 0.000 0.507 64 G N -3.189 105.675 108.800 0.107 0.000 2.179 64 G HA2 -0.000 3.960 3.960 0.000 0.000 0.257 64 G HA3 -0.000 3.960 3.960 0.000 0.000 0.257 64 G C 0.452 175.480 174.900 0.213 0.000 1.010 64 G CA 0.890 46.088 45.100 0.163 0.000 0.736 64 G HN 1.622 nan 8.290 nan 0.000 0.513 65 V N -0.488 119.508 119.914 0.136 0.000 3.184 65 V HA 0.690 4.811 4.120 0.000 0.000 0.308 65 V C 0.876 176.989 176.094 0.032 0.000 1.243 65 V CA 0.254 62.609 62.300 0.091 0.000 1.058 65 V CB 1.820 33.675 31.823 0.054 0.000 1.183 65 V HN 0.293 nan 8.190 nan 0.000 0.471 66 D N -0.698 119.694 120.400 -0.014 0.000 2.469 66 D HA 0.201 4.841 4.640 0.000 0.000 0.213 66 D C 1.239 177.554 176.300 0.024 0.000 1.135 66 D CA 0.709 54.704 54.000 -0.008 0.000 0.834 66 D CB 0.591 41.356 40.800 -0.057 0.000 1.009 66 D HN 1.113 nan 8.370 nan 0.000 0.507 67 G N 0.648 109.452 108.800 0.007 0.000 2.166 67 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 67 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 67 G C -0.013 174.936 174.900 0.083 0.000 0.986 67 G CA 0.765 45.887 45.100 0.038 0.000 0.683 67 G HN 0.425 nan 8.290 nan 0.000 0.527 68 L N -0.718 120.513 121.223 0.014 0.000 2.334 68 L HA 0.479 4.819 4.340 0.000 0.000 0.270 68 L C 1.639 178.461 176.870 -0.081 0.000 1.018 68 L CA -1.097 53.775 54.840 0.053 0.000 0.811 68 L CB 0.900 42.987 42.059 0.047 0.000 1.271 68 L HN 0.075 nan 8.230 nan 0.000 0.443 69 E N 0.403 120.591 120.200 -0.020 0.000 2.058 69 E HA -0.120 4.230 4.350 0.000 0.000 0.194 69 E C 0.254 176.790 176.600 -0.107 0.000 0.997 69 E CA 1.763 58.086 56.400 -0.128 0.000 0.801 69 E CB 0.100 29.809 29.700 0.015 0.000 0.746 69 E HN 0.812 nan 8.360 nan 0.000 0.450 70 T N -2.152 112.376 114.554 -0.043 0.000 2.792 70 T HA 0.503 4.853 4.350 0.000 0.000 0.303 70 T C -0.605 174.076 174.700 -0.030 0.000 1.310 70 T CA -0.572 61.508 62.100 -0.034 0.000 1.007 70 T CB 2.219 71.067 68.868 -0.032 0.000 1.335 70 T HN 0.145 nan 8.240 nan 0.000 0.504 71 S N -0.131 115.544 115.700 -0.042 0.000 2.672 71 S HA 0.780 5.250 4.470 0.000 0.000 0.271 71 S C -1.786 172.750 174.600 -0.106 0.000 1.171 71 S CA -1.122 57.018 58.200 -0.100 0.000 0.817 71 S CB 1.016 64.110 63.200 -0.178 0.000 1.150 71 S HN 0.968 nan 8.310 nan 0.000 0.478 72 I N 0.820 121.281 120.570 -0.182 0.000 2.497 72 I HA 0.590 4.760 4.170 0.000 0.000 0.284 72 I C 0.420 176.367 176.117 -0.284 0.000 1.060 72 I CA -0.649 60.548 61.300 -0.171 0.000 1.071 72 I CB 2.007 39.940 38.000 -0.110 0.000 1.216 72 I HN 1.046 nan 8.210 nan 0.000 0.442 73 G N 4.776 113.376 108.800 -0.335 0.000 4.213 73 G HA2 0.266 4.226 3.960 0.000 0.000 0.274 73 G HA3 0.266 4.226 3.960 0.000 0.000 0.274 73 G C -0.082 174.314 174.900 -0.840 0.000 1.033 73 G CA 0.010 44.789 45.100 -0.535 0.000 0.822 73 G HN 0.536 nan 8.290 nan 0.000 0.432 74 H N -0.786 118.037 119.070 -0.412 0.000 2.865 74 H HA 0.334 4.890 4.556 0.000 0.000 0.362 74 H C 1.052 176.096 175.328 -0.473 0.000 1.114 74 H CA -0.093 55.591 56.048 -0.607 0.000 1.208 74 H CB 1.926 30.782 29.762 -1.511 0.000 1.727 74 H HN 0.060 nan 8.280 nan 0.000 0.534 75 G N 1.418 110.147 108.800 -0.119 0.000 2.450 75 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 75 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 75 G C 1.372 176.292 174.900 0.032 0.000 1.130 75 G CA 0.812 45.898 45.100 -0.025 0.000 0.760 75 G HN 0.784 nan 8.290 nan 0.000 0.557 76 W N 0.768 122.115 121.300 0.078 0.000 2.465 76 W HA 0.192 4.852 4.660 0.000 0.000 0.268 76 W C 0.954 177.481 176.519 0.014 0.000 1.242 76 W CA -0.339 56.996 57.345 -0.018 0.000 1.248 76 W CB -0.535 28.856 29.460 -0.114 0.000 1.118 76 W HN 0.115 nan 8.180 nan 0.000 0.587 77 Q N 1.725 121.433 119.800 -0.153 0.000 2.310 77 Q HA -0.088 4.252 4.340 0.000 0.000 0.315 77 Q C 0.993 177.059 176.000 0.110 0.000 1.081 77 Q CA 0.523 56.333 55.803 0.013 0.000 0.981 77 Q CB 0.648 29.320 28.738 -0.110 0.000 1.184 77 Q HN 0.021 nan 8.270 nan 0.000 0.389 78 K N 1.479 121.983 120.400 0.172 0.000 2.417 78 K HA 0.235 4.555 4.320 0.000 0.000 0.196 78 K C 0.296 176.968 176.600 0.119 0.000 1.023 78 K CA 0.537 56.910 56.287 0.144 0.000 1.122 78 K CB 0.741 33.351 32.500 0.183 0.000 0.850 78 K HN 0.776 nan 8.250 nan 0.000 0.521 79 G N 1.209 110.070 108.800 0.102 0.000 2.368 79 G HA2 0.015 3.975 3.960 0.000 0.000 0.302 79 G HA3 0.015 3.975 3.960 0.000 0.000 0.302 79 G C -3.223 171.719 174.900 0.070 0.000 1.329 79 G CA -1.193 43.953 45.100 0.077 0.000 0.935 79 G HN -0.249 nan 8.290 nan 0.000 0.590 80 P HA 0.296 nan 4.420 nan 0.000 0.260 80 P C -0.332 176.989 177.300 0.035 0.000 1.185 80 P CA 0.295 63.410 63.100 0.026 0.000 0.763 80 P CB 0.385 32.093 31.700 0.012 0.000 0.776 81 R N 2.449 122.978 120.500 0.047 0.000 2.837 81 R HA 0.335 4.675 4.340 0.000 0.000 0.271 81 R C -0.080 176.265 176.300 0.075 0.000 0.993 81 R CA -0.931 55.188 56.100 0.030 0.000 0.931 81 R CB 1.386 31.781 30.300 0.159 0.000 1.206 81 R HN 0.404 nan 8.270 nan 0.000 0.474 82 N N 1.186 119.922 118.700 0.059 0.000 2.420 82 N HA 0.068 4.808 4.740 0.000 0.000 0.262 82 N C -0.780 174.971 175.510 0.401 0.000 1.144 82 N CA 0.072 53.214 53.050 0.153 0.000 0.952 82 N CB 0.982 39.523 38.487 0.091 0.000 1.081 82 N HN 0.566 nan 8.380 nan 0.000 0.480 83 A N 5.942 128.890 122.820 0.213 0.000 2.522 83 A HA 0.204 4.524 4.320 0.000 0.000 0.256 83 A C -1.994 175.739 177.584 0.249 0.000 1.086 83 A CA -0.894 51.277 52.037 0.223 0.000 0.763 83 A CB -0.069 18.931 19.000 0.001 0.000 1.024 83 A HN 0.571 nan 8.150 nan 0.000 0.502 84 P HA 0.158 nan 4.420 nan 0.000 0.281 84 P C 0.193 177.618 177.300 0.207 0.000 1.249 84 P CA -0.189 63.013 63.100 0.169 0.000 0.810 84 P CB 0.845 32.556 31.700 0.018 0.000 1.008 85 T N 0.679 115.305 114.554 0.121 0.000 2.932 85 T HA 0.223 4.573 4.350 0.000 0.000 0.312 85 T C 1.530 176.260 174.700 0.050 0.000 1.071 85 T CA 0.256 62.428 62.100 0.120 0.000 1.128 85 T CB -0.051 68.852 68.868 0.059 0.000 0.984 85 T HN 0.410 nan 8.240 nan 0.000 0.549 86 A N 4.930 127.775 122.820 0.042 0.000 2.072 86 A HA 0.293 4.613 4.320 0.000 0.000 0.216 86 A C 1.123 178.635 177.584 -0.120 0.000 1.156 86 A CA 0.210 52.192 52.037 -0.092 0.000 0.701 86 A CB -0.420 18.564 19.000 -0.028 0.000 0.816 86 A HN 0.793 nan 8.150 nan 0.000 0.458 87 L N 1.316 122.497 121.223 -0.069 0.000 2.615 87 L HA -0.029 4.312 4.340 0.000 0.000 0.271 87 L C 0.231 177.047 176.870 -0.090 0.000 1.183 87 L CA -0.035 54.752 54.840 -0.089 0.000 0.933 87 L CB -0.313 41.726 42.059 -0.034 0.000 1.199 87 L HN 0.483 nan 8.230 nan 0.000 0.487 88 N N 1.337 119.947 118.700 -0.150 0.000 2.900 88 N HA -0.264 4.476 4.740 0.000 0.000 0.240 88 N C 1.220 176.603 175.510 -0.212 0.000 0.953 88 N CA 1.206 54.172 53.050 -0.140 0.000 0.950 88 N CB -0.777 37.784 38.487 0.124 0.000 1.102 88 N HN 0.815 nan 8.380 nan 0.000 0.593 89 A N 0.798 123.489 122.820 -0.216 0.000 2.024 89 A HA -0.118 4.202 4.320 0.000 0.000 0.220 89 A C 2.313 179.741 177.584 -0.260 0.000 1.164 89 A CA 2.188 54.106 52.037 -0.198 0.000 0.643 89 A CB -0.626 18.262 19.000 -0.187 0.000 0.806 89 A HN 0.598 nan 8.150 nan 0.000 0.451 90 V N -3.912 115.750 119.914 -0.421 0.000 2.720 90 V HA -0.184 3.936 4.120 0.000 0.000 0.256 90 V C 1.985 177.866 176.094 -0.354 0.000 1.082 90 V CA 1.839 63.873 62.300 -0.442 0.000 1.101 90 V CB -1.330 30.137 31.823 -0.593 0.000 0.693 90 V HN 0.491 nan 8.190 nan 0.000 0.479 91 F N 0.351 120.253 119.950 -0.080 0.000 2.789 91 F HA 0.287 4.814 4.527 0.000 0.000 0.300 91 F C 1.203 176.960 175.800 -0.071 0.000 1.132 91 F CA -0.435 57.527 58.000 -0.063 0.000 1.404 91 F CB -0.195 38.780 39.000 -0.041 0.000 1.114 91 F HN 0.192 nan 8.300 nan 0.000 0.584 92 N N 0.983 119.697 118.700 0.022 0.000 2.520 92 N HA 0.015 4.755 4.740 0.000 0.000 0.273 92 N C 1.037 176.496 175.510 -0.085 0.000 1.155 92 N CA 0.079 53.100 53.050 -0.048 0.000 0.967 92 N CB 2.244 40.653 38.487 -0.130 0.000 1.092 92 N HN 0.038 nan 8.380 nan 0.000 0.457 93 V N 1.055 120.919 119.914 -0.083 0.000 2.825 93 V HA 0.273 4.393 4.120 0.000 0.000 0.246 93 V C 0.538 176.551 176.094 -0.135 0.000 1.068 93 V CA 0.766 63.015 62.300 -0.084 0.000 1.088 93 V CB -0.077 31.720 31.823 -0.044 0.000 0.733 93 V HN 0.638 nan 8.190 nan 0.000 0.468 94 A N 0.575 123.276 122.820 -0.198 0.000 2.253 94 A HA 0.592 4.912 4.320 0.000 0.000 0.316 94 A C 0.322 177.682 177.584 -0.375 0.000 1.327 94 A CA -0.429 51.447 52.037 -0.269 0.000 0.917 94 A CB 0.696 19.329 19.000 -0.611 0.000 1.162 94 A HN 0.603 nan 8.150 nan 0.000 0.535 95 Q N 1.603 121.057 119.800 -0.577 0.000 2.198 95 Q HA 0.272 4.612 4.340 0.000 0.000 0.209 95 Q C -1.140 174.293 176.000 -0.945 0.000 0.848 95 Q CA 0.272 55.597 55.803 -0.797 0.000 0.974 95 Q CB 0.407 28.588 28.738 -0.927 0.000 1.115 95 Q HN 0.790 nan 8.270 nan 0.000 0.494 96 F N -2.242 117.700 119.950 -0.014 0.000 2.579 96 F HA 0.284 4.811 4.527 0.000 0.000 0.324 96 F C 0.530 176.500 175.800 0.282 0.000 1.058 96 F CA -1.235 56.807 58.000 0.069 0.000 0.944 96 F CB 0.901 39.838 39.000 -0.106 0.000 1.245 96 F HN -0.071 nan 8.300 nan 0.000 0.477 97 W N 0.503 122.088 121.300 0.475 0.000 2.443 97 W HA -0.042 4.618 4.660 -0.000 0.000 0.296 97 W C 0.140 176.771 176.519 0.186 0.000 1.202 97 W CA 0.958 58.528 57.345 0.376 0.000 1.312 97 W CB 0.396 30.098 29.460 0.402 0.000 1.120 97 W HN 0.529 nan 8.180 nan 0.000 0.536 98 D N -2.321 118.238 120.400 0.266 0.000 2.710 98 D HA 0.528 5.168 4.640 0.000 0.000 0.276 98 D C -0.217 175.811 176.300 -0.454 0.000 1.267 98 D CA -0.023 53.748 54.000 -0.380 0.000 0.772 98 D CB 1.101 41.193 40.800 -1.181 0.000 1.299 98 D HN 0.089 nan 8.370 nan 0.000 0.421 99 G N -0.502 107.717 108.800 -0.969 0.000 2.359 99 G HA2 0.274 4.234 3.960 0.000 0.000 0.293 99 G HA3 0.274 4.234 3.960 0.000 0.000 0.293 99 G C -1.512 172.749 174.900 -1.064 0.000 1.300 99 G CA -1.129 43.428 45.100 -0.904 0.000 0.888 99 G HN 0.541 nan 8.290 nan 0.000 0.541 100 R N 0.483 120.636 120.500 -0.577 0.000 2.298 100 R HA 0.512 4.852 4.340 0.000 0.000 0.310 100 R C 1.638 177.733 176.300 -0.341 0.000 1.068 100 R CA 0.239 56.122 56.100 -0.361 0.000 0.957 100 R CB 1.404 31.617 30.300 -0.145 0.000 1.003 100 R HN 0.854 nan 8.270 nan 0.000 0.454 101 A N 6.738 129.380 122.820 -0.296 0.000 1.909 101 A HA -0.209 4.111 4.320 0.000 0.000 0.221 101 A C -0.589 176.867 177.584 -0.214 0.000 1.223 101 A CA 1.695 53.576 52.037 -0.260 0.000 0.658 101 A CB -1.354 17.547 19.000 -0.166 0.000 0.831 101 A HN 0.599 nan 8.150 nan 0.000 0.462 102 P HA -0.135 nan 4.420 nan 0.000 0.214 102 P C 0.522 177.738 177.300 -0.140 0.000 1.163 102 P CA 1.550 64.578 63.100 -0.120 0.000 0.889 102 P CB -0.249 31.398 31.700 -0.089 0.000 0.790 103 D N -1.049 119.253 120.400 -0.165 0.000 2.280 103 D HA -0.150 4.490 4.640 0.000 0.000 0.206 103 D C 1.724 177.889 176.300 -0.225 0.000 0.988 103 D CA 1.056 54.947 54.000 -0.182 0.000 0.886 103 D CB -0.552 40.128 40.800 -0.199 0.000 0.914 103 D HN 0.272 nan 8.370 nan 0.000 0.473 104 L N -0.611 120.462 121.223 -0.251 0.000 2.357 104 L HA 0.224 4.564 4.340 0.000 0.000 0.211 104 L C 2.383 179.181 176.870 -0.121 0.000 1.075 104 L CA 0.522 55.220 54.840 -0.237 0.000 0.830 104 L CB -0.262 41.537 42.059 -0.433 0.000 0.996 104 L HN -0.073 nan 8.230 nan 0.000 0.467 105 A N 0.753 123.503 122.820 -0.116 0.000 1.840 105 A HA -0.012 4.308 4.320 0.000 0.000 0.214 105 A C 2.460 180.014 177.584 -0.051 0.000 1.198 105 A CA 1.516 53.512 52.037 -0.067 0.000 0.608 105 A CB -0.724 18.236 19.000 -0.066 0.000 0.839 105 A HN 0.301 nan 8.150 nan 0.000 0.443 106 A N -1.133 121.650 122.820 -0.062 0.000 2.067 106 A HA -0.101 4.219 4.320 0.000 0.000 0.219 106 A C 2.036 179.592 177.584 -0.046 0.000 1.158 106 A CA 1.878 53.886 52.037 -0.048 0.000 0.661 106 A CB -0.423 18.547 19.000 -0.051 0.000 0.801 106 A HN 0.546 nan 8.150 nan 0.000 0.452 107 Q N -0.028 119.734 119.800 -0.063 0.000 2.226 107 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 107 Q C 0.960 176.954 176.000 -0.010 0.000 0.975 107 Q CA 1.256 57.025 55.803 -0.057 0.000 0.866 107 Q CB -0.399 28.283 28.738 -0.092 0.000 0.915 107 Q HN 0.642 nan 8.270 nan 0.000 0.440 119 N N 0.515 119.194 118.700 -0.035 0.000 2.663 119 N HA 0.406 5.146 4.740 0.000 0.000 0.250 119 N C 1.158 176.650 175.510 -0.029 0.000 1.043 119 N CA 1.659 54.693 53.050 -0.026 0.000 0.929 119 N CB -0.617 37.860 38.487 -0.018 0.000 1.665 119 N HN 1.945 nan 8.380 nan 0.000 0.484 120 N N 2.247 120.933 118.700 -0.024 0.000 2.360 120 N HA 0.334 5.074 4.740 0.000 0.000 0.292 120 N C 0.744 176.221 175.510 -0.055 0.000 1.330 120 N CA 0.620 53.650 53.050 -0.033 0.000 1.009 120 N CB -1.468 37.008 38.487 -0.019 0.000 1.419 120 N HN 0.942 nan 8.380 nan 0.000 0.487 121 T N -0.286 114.222 114.554 -0.077 0.000 2.855 121 T HA 0.148 4.498 4.350 0.000 0.000 0.322 121 T C -1.407 173.186 174.700 -0.177 0.000 1.088 121 T CA -0.689 61.338 62.100 -0.122 0.000 1.104 121 T CB 0.764 69.566 68.868 -0.110 0.000 0.996 121 T HN 0.266 nan 8.240 nan 0.000 0.549 122 P HA -0.066 nan 4.420 nan 0.000 0.219 122 P C 1.240 178.415 177.300 -0.208 0.000 1.146 122 P CA 0.928 63.771 63.100 -0.429 0.000 0.808 122 P CB 0.057 31.251 31.700 -0.843 0.000 0.779 123 E N -0.570 119.527 120.200 -0.171 0.000 2.017 123 E HA -0.201 4.149 4.350 0.000 0.000 0.193 123 E C 2.425 178.961 176.600 -0.107 0.000 0.997 123 E CA 1.913 58.243 56.400 -0.117 0.000 0.804 123 E CB -1.662 27.981 29.700 -0.095 0.000 0.757 123 E HN 0.296 nan 8.360 nan 0.000 0.448 124 N N 0.820 119.459 118.700 -0.102 0.000 2.084 124 N HA -0.129 4.611 4.740 0.000 0.000 0.190 124 N C 2.010 177.448 175.510 -0.121 0.000 1.030 124 N CA 1.633 54.631 53.050 -0.088 0.000 0.849 124 N CB -0.899 37.548 38.487 -0.067 0.000 1.012 124 N HN 0.039 nan 8.380 nan 0.000 0.423 125 L N 0.332 121.456 121.223 -0.166 0.000 1.990 125 L HA -0.200 4.140 4.340 0.000 0.000 0.213 125 L C 2.621 179.287 176.870 -0.340 0.000 1.072 125 L CA 1.497 56.155 54.840 -0.303 0.000 0.755 125 L CB -0.563 41.245 42.059 -0.418 0.000 0.889 125 L HN 0.339 nan 8.230 nan 0.000 0.432 126 V N -0.111 119.653 119.914 -0.250 0.000 2.332 126 V HA -0.321 3.799 4.120 0.000 0.000 0.248 126 V C 2.709 178.702 176.094 -0.168 0.000 1.055 126 V CA 1.811 63.985 62.300 -0.209 0.000 1.038 126 V CB -1.037 30.711 31.823 -0.124 0.000 0.651 126 V HN 0.518 nan 8.190 nan 0.000 0.450 127 A N -0.121 122.624 122.820 -0.124 0.000 1.858 127 A HA -0.236 4.084 4.320 0.000 0.000 0.216 127 A C 2.422 179.968 177.584 -0.063 0.000 1.190 127 A CA 2.599 54.587 52.037 -0.081 0.000 0.617 127 A CB -1.126 17.837 19.000 -0.062 0.000 0.827 127 A HN 0.488 nan 8.150 nan 0.000 0.443 128 T N -0.223 114.289 114.554 -0.070 0.000 2.635 128 T HA -0.159 4.191 4.350 0.000 0.000 0.267 128 T C 1.898 176.602 174.700 0.006 0.000 1.040 128 T CA 1.823 63.910 62.100 -0.021 0.000 1.156 128 T CB -0.567 68.284 68.868 -0.028 0.000 0.863 128 T HN 0.145 nan 8.240 nan 0.000 0.430 129 V N 1.332 121.188 119.914 -0.096 0.000 2.295 129 V HA -0.204 3.916 4.120 0.000 0.000 0.246 129 V C 2.659 178.746 176.094 -0.011 0.000 1.049 129 V CA 1.934 64.160 62.300 -0.123 0.000 1.024 129 V CB -0.754 30.922 31.823 -0.245 0.000 0.648 129 V HN 0.375 nan 8.190 nan 0.000 0.447 130 Q N 1.341 121.085 119.800 -0.093 0.000 2.077 130 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 130 Q C 2.258 178.269 176.000 0.019 0.000 0.989 130 Q CA 2.453 58.218 55.803 -0.063 0.000 0.853 130 Q CB -0.596 28.094 28.738 -0.081 0.000 0.907 130 Q HN 0.791 nan 8.270 nan 0.000 0.418 131 S N -1.312 114.409 115.700 0.035 0.000 2.584 131 S HA -0.027 4.443 4.470 0.000 0.000 0.240 131 S C 0.576 175.234 174.600 0.096 0.000 0.975 131 S CA 0.339 58.573 58.200 0.056 0.000 0.949 131 S CB -0.211 63.018 63.200 0.048 0.000 0.761 131 S HN 0.323 nan 8.310 nan 0.000 0.536 132 M N 1.198 120.893 119.600 0.159 0.000 2.125 132 M HA 0.376 4.856 4.480 0.000 0.000 0.321 132 M C -2.298 174.094 176.300 0.154 0.000 0.983 132 M CA -2.317 53.086 55.300 0.172 0.000 0.934 132 M CB 2.130 34.889 32.600 0.264 0.000 1.542 132 M HN -0.142 nan 8.290 nan 0.000 0.424 133 P HA -0.178 nan 4.420 nan 0.000 0.216 133 P C 1.377 178.727 177.300 0.084 0.000 1.154 133 P CA 1.658 64.805 63.100 0.078 0.000 0.865 133 P CB 0.148 31.876 31.700 0.047 0.000 0.789 134 G N -1.829 106.993 108.800 0.037 0.000 2.446 134 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 134 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 134 G C 1.408 176.339 174.900 0.053 0.000 1.168 134 G CA 0.578 45.667 45.100 -0.017 0.000 0.771 134 G HN 0.283 nan 8.290 nan 0.000 0.551 135 Y N 0.024 120.426 120.300 0.169 0.000 2.293 135 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 135 Y C 3.018 179.132 175.900 0.356 0.000 1.137 135 Y CA 0.309 58.589 58.100 0.299 0.000 1.202 135 Y CB 0.139 38.781 38.460 0.304 0.000 0.990 135 Y HN 0.061 nan 8.280 nan 0.000 0.537 136 V N 0.735 120.859 119.914 0.349 0.000 2.295 136 V HA -0.307 3.813 4.120 0.000 0.000 0.246 136 V C 2.145 178.390 176.094 0.252 0.000 1.049 136 V CA 2.361 64.806 62.300 0.241 0.000 1.024 136 V CB -0.640 31.266 31.823 0.138 0.000 0.648 136 V HN 0.548 nan 8.190 nan 0.000 0.447 137 E N 1.004 121.321 120.200 0.195 0.000 2.216 137 E HA -0.083 4.267 4.350 0.000 0.000 0.192 137 E C 2.067 178.770 176.600 0.172 0.000 0.988 137 E CA 1.139 57.630 56.400 0.152 0.000 0.834 137 E CB -0.312 29.443 29.700 0.092 0.000 0.772 137 E HN 0.477 nan 8.360 nan 0.000 0.479 138 A N 0.823 123.771 122.820 0.214 0.000 1.930 138 A HA -0.061 4.259 4.320 0.000 0.000 0.217 138 A C 1.814 179.511 177.584 0.188 0.000 1.175 138 A CA 0.970 53.108 52.037 0.168 0.000 0.627 138 A CB -0.775 18.337 19.000 0.186 0.000 0.815 138 A HN 0.326 nan 8.150 nan 0.000 0.443 139 F N 0.092 120.178 119.950 0.227 0.000 2.259 139 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 139 F C 2.703 178.684 175.800 0.303 0.000 1.088 139 F CA 0.773 58.963 58.000 0.317 0.000 1.358 139 F CB -0.304 38.857 39.000 0.267 0.000 1.040 139 F HN 0.263 nan 8.300 nan 0.000 0.505 140 A N 0.230 123.267 122.820 0.361 0.000 1.877 140 A HA -0.221 4.099 4.320 0.000 0.000 0.216 140 A C 2.238 179.919 177.584 0.161 0.000 1.186 140 A CA 1.799 53.980 52.037 0.239 0.000 0.620 140 A CB -0.582 18.519 19.000 0.168 0.000 0.822 140 A HN 0.323 nan 8.150 nan 0.000 0.443 141 K N -0.348 120.113 120.400 0.101 0.000 2.057 141 K HA -0.018 4.302 4.320 0.000 0.000 0.206 141 K C 2.241 178.806 176.600 -0.059 0.000 1.050 141 K CA 1.097 57.397 56.287 0.020 0.000 0.935 141 K CB -0.312 32.187 32.500 -0.002 0.000 0.715 141 K HN 0.431 nan 8.250 nan 0.000 0.439 142 A N 0.712 123.458 122.820 -0.123 0.000 2.015 142 A HA -0.054 4.266 4.320 0.000 0.000 0.219 142 A C 0.638 177.782 177.584 -0.733 0.000 1.163 142 A CA 1.000 52.753 52.037 -0.474 0.000 0.646 142 A CB -0.116 18.497 19.000 -0.645 0.000 0.806 142 A HN 0.243 nan 8.150 nan 0.000 0.448 143 F N -1.629 118.341 119.950 0.032 0.000 2.584 143 F HA 0.341 4.868 4.527 -0.000 0.000 0.328 143 F C -2.104 173.732 175.800 0.060 0.000 1.407 143 F CA -1.877 56.155 58.000 0.053 0.000 1.145 143 F CB 1.066 40.122 39.000 0.094 0.000 1.440 143 F HN -0.002 nan 8.300 nan 0.000 0.580 144 P HA -0.154 nan 4.420 nan 0.000 0.216 144 P C 1.895 179.254 177.300 0.097 0.000 1.153 144 P CA 1.703 64.861 63.100 0.096 0.000 0.858 144 P CB 0.308 32.034 31.700 0.044 0.000 0.789 145 G N -1.031 107.829 108.800 0.100 0.000 2.408 145 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 145 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 145 G C 0.592 175.548 174.900 0.094 0.000 1.156 145 G CA 0.056 45.206 45.100 0.084 0.000 0.793 145 G HN 0.309 nan 8.290 nan 0.000 0.535 146 Q N 0.425 120.303 119.800 0.130 0.000 2.286 146 Q HA 0.383 4.723 4.340 0.000 0.000 0.290 146 Q C 1.629 177.686 176.000 0.095 0.000 1.049 146 Q CA 0.244 56.115 55.803 0.114 0.000 0.923 146 Q CB 1.033 29.856 28.738 0.141 0.000 1.183 146 Q HN 0.351 nan 8.270 nan 0.000 0.383 147 K N 2.127 122.566 120.400 0.064 0.000 1.967 147 K HA -0.070 4.250 4.320 0.000 0.000 0.212 147 K C 0.928 177.558 176.600 0.050 0.000 1.044 147 K CA 1.882 58.200 56.287 0.052 0.000 0.942 147 K CB -1.140 31.382 32.500 0.037 0.000 0.726 147 K HN 0.853 nan 8.250 nan 0.000 0.440 148 D N 1.751 122.170 120.400 0.032 0.000 2.467 148 D HA 0.418 5.058 4.640 0.000 0.000 0.220 148 D C -1.483 174.819 176.300 0.002 0.000 1.103 148 D CA -0.905 53.104 54.000 0.015 0.000 0.886 148 D CB 0.938 41.737 40.800 -0.002 0.000 1.025 148 D HN 0.367 nan 8.370 nan 0.000 0.514 149 P HA 0.168 nan 4.420 nan 0.000 0.230 149 P C 0.420 177.698 177.300 -0.037 0.000 1.168 149 P CA 0.059 63.176 63.100 0.027 0.000 0.793 149 P CB 0.611 32.450 31.700 0.231 0.000 0.851 150 I N 1.871 122.350 120.570 -0.151 0.000 2.260 150 I HA 0.092 4.262 4.170 0.000 0.000 0.297 150 I C 0.325 176.297 176.117 -0.241 0.000 1.143 150 I CA -0.037 60.995 61.300 -0.446 0.000 1.271 150 I CB -0.066 37.614 38.000 -0.533 0.000 1.461 150 I HN 0.034 nan 8.210 nan 0.000 0.530 151 S N 4.379 119.995 115.700 -0.139 0.000 2.549 151 S HA 0.354 4.824 4.470 0.000 0.000 0.280 151 S C 0.465 175.117 174.600 0.086 0.000 1.109 151 S CA -0.798 57.386 58.200 -0.028 0.000 0.905 151 S CB 1.690 64.873 63.200 -0.029 0.000 1.081 151 S HN 0.466 nan 8.310 nan 0.000 0.477 152 F N 2.112 122.055 119.950 -0.012 0.000 2.120 152 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 152 F C 1.710 177.599 175.800 0.149 0.000 1.095 152 F CA 2.277 60.307 58.000 0.050 0.000 1.249 152 F CB -0.402 38.597 39.000 -0.000 0.000 0.995 152 F HN 0.726 nan 8.300 nan 0.000 0.480 153 D N 0.135 120.580 120.400 0.076 0.000 2.104 153 D HA -0.213 4.427 4.640 0.000 0.000 0.194 153 D C 1.926 178.190 176.300 -0.059 0.000 0.994 153 D CA 1.461 55.450 54.000 -0.019 0.000 0.830 153 D CB -0.553 40.276 40.800 0.049 0.000 0.959 153 D HN 0.406 nan 8.370 nan 0.000 0.452 154 N N 0.314 118.964 118.700 -0.084 0.000 2.188 154 N HA -0.136 4.604 4.740 0.000 0.000 0.184 154 N C 1.834 177.415 175.510 0.117 0.000 1.018 154 N CA 0.283 53.206 53.050 -0.212 0.000 0.858 154 N CB -0.503 37.518 38.487 -0.777 0.000 0.989 154 N HN 0.182 nan 8.380 nan 0.000 0.426 155 F N 2.099 122.100 119.950 0.084 0.000 2.091 155 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 155 F C 2.355 178.124 175.800 -0.052 0.000 1.103 155 F CA 1.727 59.802 58.000 0.125 0.000 1.228 155 F CB -0.284 38.749 39.000 0.056 0.000 0.984 155 F HN 0.029 nan 8.300 nan 0.000 0.477 156 A N 0.396 123.175 122.820 -0.068 0.000 1.877 156 A HA -0.139 4.181 4.320 0.000 0.000 0.216 156 A C 2.273 179.836 177.584 -0.034 0.000 1.186 156 A CA 1.724 53.693 52.037 -0.114 0.000 0.620 156 A CB -1.215 17.638 19.000 -0.244 0.000 0.822 156 A HN 0.486 nan 8.150 nan 0.000 0.443 157 L N -0.748 120.488 121.223 0.021 0.000 2.042 157 L HA -0.259 4.081 4.340 0.000 0.000 0.210 157 L C 3.106 180.018 176.870 0.070 0.000 1.076 157 L CA 1.178 56.071 54.840 0.087 0.000 0.749 157 L CB -0.574 41.613 42.059 0.213 0.000 0.893 157 L HN 0.476 nan 8.230 nan 0.000 0.432 158 A N -0.450 122.411 122.820 0.068 0.000 1.873 158 A HA -0.144 4.176 4.320 0.000 0.000 0.215 158 A C 2.313 179.861 177.584 -0.060 0.000 1.186 158 A CA 1.696 53.701 52.037 -0.053 0.000 0.616 158 A CB -0.825 18.063 19.000 -0.187 0.000 0.823 158 A HN 0.182 nan 8.150 nan 0.000 0.442 159 V N -0.044 119.816 119.914 -0.089 0.000 2.407 159 V HA -0.243 3.877 4.120 0.000 0.000 0.248 159 V C 2.591 178.735 176.094 0.084 0.000 1.055 159 V CA 2.435 64.751 62.300 0.027 0.000 1.049 159 V CB -0.719 31.117 31.823 0.021 0.000 0.662 159 V HN 0.623 nan 8.190 nan 0.000 0.455 160 E N 0.412 120.625 120.200 0.022 0.000 2.051 160 E HA -0.166 4.184 4.350 0.000 0.000 0.192 160 E C 2.244 178.818 176.600 -0.043 0.000 0.991 160 E CA 1.587 57.980 56.400 -0.012 0.000 0.799 160 E CB -0.606 29.086 29.700 -0.014 0.000 0.748 160 E HN 0.526 nan 8.360 nan 0.000 0.449 161 A N 0.105 122.910 122.820 -0.025 0.000 1.873 161 A HA -0.217 4.103 4.320 0.000 0.000 0.218 161 A C 2.229 179.788 177.584 -0.042 0.000 1.193 161 A CA 1.743 53.754 52.037 -0.045 0.000 0.629 161 A CB -1.078 17.891 19.000 -0.051 0.000 0.826 161 A HN 0.444 nan 8.150 nan 0.000 0.447 162 F N 1.162 121.030 119.950 -0.135 0.000 2.102 162 F HA -0.157 4.370 4.527 0.000 0.000 0.298 162 F C 2.194 177.859 175.800 -0.224 0.000 1.105 162 F CA 2.137 60.040 58.000 -0.162 0.000 1.239 162 F CB -0.467 38.444 39.000 -0.148 0.000 0.991 162 F HN 0.396 nan 8.300 nan 0.000 0.474 163 E N 0.269 120.252 120.200 -0.361 0.000 2.160 163 E HA -0.233 4.117 4.350 0.000 0.000 0.195 163 E C 2.268 178.582 176.600 -0.477 0.000 0.991 163 E CA 1.022 57.129 56.400 -0.490 0.000 0.810 163 E CB -0.497 29.063 29.700 -0.232 0.000 0.742 163 E HN 0.511 nan 8.360 nan 0.000 0.466 164 A N 0.781 123.387 122.820 -0.356 0.000 2.125 164 A HA -0.119 4.201 4.320 0.000 0.000 0.219 164 A C 2.193 179.585 177.584 -0.319 0.000 1.156 164 A CA 1.317 53.158 52.037 -0.326 0.000 0.671 164 A CB -0.408 18.466 19.000 -0.211 0.000 0.794 164 A HN 0.118 nan 8.150 nan 0.000 0.459 165 T N -0.014 114.294 114.554 -0.410 0.000 3.014 165 T HA 0.150 4.500 4.350 0.000 0.000 0.263 165 T C 0.726 175.182 174.700 -0.407 0.000 1.078 165 T CA 0.360 62.230 62.100 -0.383 0.000 1.135 165 T CB -0.255 68.341 68.868 -0.453 0.000 0.895 165 T HN 0.352 nan 8.240 nan 0.000 0.480 166 L N 3.575 124.480 121.223 -0.530 0.000 2.480 166 L HA 0.432 4.772 4.340 0.000 0.000 0.243 166 L C -0.081 176.633 176.870 -0.260 0.000 1.315 166 L CA -0.318 54.277 54.840 -0.408 0.000 1.231 166 L CB -0.868 40.888 42.059 -0.504 0.000 1.444 166 L HN 0.298 nan 8.230 nan 0.000 0.409 167 I N -1.686 118.783 120.570 -0.170 0.000 2.740 167 I HA 0.599 4.769 4.170 0.000 0.000 0.303 167 I C 0.206 176.314 176.117 -0.015 0.000 1.044 167 I CA -0.553 60.711 61.300 -0.060 0.000 1.064 167 I CB 2.383 40.399 38.000 0.026 0.000 1.249 167 I HN 0.122 nan 8.210 nan 0.000 0.433 168 T N 1.589 116.159 114.554 0.027 0.000 3.331 168 T HA 0.491 4.841 4.350 0.000 0.000 0.381 168 T C -2.344 172.374 174.700 0.030 0.000 1.656 168 T CA -1.594 60.517 62.100 0.018 0.000 1.453 168 T CB 0.179 69.053 68.868 0.009 0.000 1.066 168 T HN 0.516 nan 8.240 nan 0.000 0.655 169 P HA 0.212 nan 4.420 nan 0.000 0.275 169 P C 0.406 177.712 177.300 0.010 0.000 1.266 169 P CA -0.159 62.952 63.100 0.019 0.000 0.793 169 P CB 0.525 32.233 31.700 0.013 0.000 1.074 170 N N -1.639 117.063 118.700 0.004 0.000 2.776 170 N HA -0.127 4.613 4.740 0.000 0.000 0.250 170 N C -0.195 175.325 175.510 0.016 0.000 1.112 170 N CA 0.246 53.299 53.050 0.004 0.000 0.733 170 N CB -0.979 37.509 38.487 0.002 0.000 1.097 170 N HN 0.603 nan 8.380 nan 0.000 0.558 171 S N -0.893 114.823 115.700 0.026 0.000 2.589 171 S HA 0.392 4.862 4.470 0.000 0.000 0.265 171 S C 1.715 176.353 174.600 0.064 0.000 1.342 171 S CA 0.514 58.737 58.200 0.039 0.000 1.005 171 S CB 1.492 64.721 63.200 0.049 0.000 0.909 171 S HN 0.505 nan 8.310 nan 0.000 0.555 172 K N 0.782 121.223 120.400 0.067 0.000 2.103 172 K HA -0.083 4.237 4.320 0.000 0.000 0.207 172 K C 1.750 178.464 176.600 0.189 0.000 1.048 172 K CA 1.899 58.244 56.287 0.097 0.000 0.930 172 K CB -1.428 31.111 32.500 0.065 0.000 0.716 172 K HN 0.725 nan 8.250 nan 0.000 0.444 173 F N 2.647 122.611 119.950 0.023 0.000 2.075 173 F HA -0.127 4.400 4.527 0.000 0.000 0.297 173 F C 1.660 177.571 175.800 0.185 0.000 1.113 173 F CA 2.042 60.098 58.000 0.093 0.000 1.218 173 F CB -0.366 38.620 39.000 -0.024 0.000 0.984 173 F HN 0.338 nan 8.300 nan 0.000 0.472 174 D N 0.144 120.508 120.400 -0.059 0.000 2.133 174 D HA -0.224 4.416 4.640 0.000 0.000 0.195 174 D C 2.282 178.515 176.300 -0.112 0.000 0.997 174 D CA 1.626 55.522 54.000 -0.174 0.000 0.840 174 D CB -0.615 40.151 40.800 -0.056 0.000 0.947 174 D HN 0.494 nan 8.370 nan 0.000 0.452 175 Q N -0.883 118.910 119.800 -0.011 0.000 2.061 175 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 175 Q C 2.148 178.154 176.000 0.009 0.000 0.984 175 Q CA 1.389 57.195 55.803 0.004 0.000 0.846 175 Q CB -0.297 28.470 28.738 0.048 0.000 0.902 175 Q HN 0.440 nan 8.270 nan 0.000 0.421 176 W N 1.179 122.420 121.300 -0.098 0.000 2.358 176 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 176 W C 1.637 178.071 176.519 -0.141 0.000 1.208 176 W CA 1.007 58.305 57.345 -0.078 0.000 1.274 176 W CB -0.244 29.211 29.460 -0.008 0.000 1.138 176 W HN 0.039 nan 8.180 nan 0.000 0.515 177 L N 0.437 121.537 121.223 -0.206 0.000 2.127 177 L HA -0.240 4.100 4.340 0.000 0.000 0.211 177 L C 1.907 178.536 176.870 -0.403 0.000 1.089 177 L CA 1.026 55.603 54.840 -0.439 0.000 0.757 177 L CB -0.466 41.338 42.059 -0.425 0.000 0.899 177 L HN 0.067 nan 8.230 nan 0.000 0.434 178 M N -1.372 118.056 119.600 -0.288 0.000 2.563 178 M HA 0.159 4.639 4.480 0.000 0.000 0.231 178 M C 1.398 177.559 176.300 -0.232 0.000 1.136 178 M CA 0.848 56.017 55.300 -0.220 0.000 1.026 178 M CB -0.252 32.261 32.600 -0.145 0.000 1.597 178 M HN 0.350 nan 8.290 nan 0.000 0.495 179 G N -0.243 108.356 108.800 -0.335 0.000 2.296 179 G HA2 -0.096 3.864 3.960 0.000 0.000 0.188 179 G HA3 -0.096 3.864 3.960 0.000 0.000 0.188 179 G C 0.389 175.151 174.900 -0.230 0.000 1.000 179 G CA -0.156 44.769 45.100 -0.292 0.000 0.672 179 G HN 0.613 nan 8.290 nan 0.000 0.483 180 A N 1.233 123.953 122.820 -0.168 0.000 2.906 180 A HA 0.503 4.823 4.320 0.000 0.000 0.289 180 A C 1.304 178.920 177.584 0.053 0.000 1.675 180 A CA 0.918 52.934 52.037 -0.036 0.000 1.372 180 A CB -0.276 18.741 19.000 0.029 0.000 1.091 180 A HN 0.186 nan 8.150 nan 0.000 0.579 181 D N 2.400 122.809 120.400 0.015 0.000 2.203 181 D HA -0.164 4.476 4.640 0.000 0.000 0.199 181 D C 1.803 178.269 176.300 0.276 0.000 0.997 181 D CA 2.112 56.209 54.000 0.162 0.000 0.863 181 D CB 0.029 40.880 40.800 0.085 0.000 0.928 181 D HN 0.614 nan 8.370 nan 0.000 0.458 182 G N -0.684 108.218 108.800 0.170 0.000 3.189 182 G HA2 0.242 4.202 3.960 0.000 0.000 0.225 182 G HA3 0.242 4.202 3.960 0.000 0.000 0.225 182 G C 1.422 176.405 174.900 0.139 0.000 1.159 182 G CA 0.496 45.678 45.100 0.137 0.000 0.763 182 G HN 0.302 nan 8.290 nan 0.000 0.549 183 A N 0.268 123.209 122.820 0.201 0.000 2.015 183 A HA 0.374 4.694 4.320 0.000 0.000 0.219 183 A C 1.301 178.967 177.584 0.136 0.000 1.163 183 A CA 0.679 52.817 52.037 0.168 0.000 0.646 183 A CB -0.126 18.999 19.000 0.208 0.000 0.806 183 A HN 0.400 nan 8.150 nan 0.000 0.448 184 M N -0.524 119.151 119.600 0.124 0.000 2.664 184 M HA 0.383 4.863 4.480 0.000 0.000 0.314 184 M C 0.198 176.488 176.300 -0.016 0.000 1.200 184 M CA -0.586 54.711 55.300 -0.005 0.000 0.916 184 M CB 2.132 34.620 32.600 -0.186 0.000 1.717 184 M HN 0.232 nan 8.290 nan 0.000 0.470 185 S N 0.626 116.305 115.700 -0.035 0.000 2.669 185 S HA 0.598 5.068 4.470 0.000 0.000 0.270 185 S C 0.937 175.508 174.600 -0.048 0.000 1.225 185 S CA -0.168 58.018 58.200 -0.024 0.000 0.991 185 S CB 1.353 64.542 63.200 -0.018 0.000 0.987 185 S HN 0.768 nan 8.310 nan 0.000 0.552 186 A N 1.040 123.843 122.820 -0.028 0.000 1.865 186 A HA -0.125 4.195 4.320 0.000 0.000 0.217 186 A C 1.878 179.431 177.584 -0.051 0.000 1.191 186 A CA 1.906 53.923 52.037 -0.033 0.000 0.623 186 A CB -1.387 17.605 19.000 -0.013 0.000 0.826 186 A HN 0.923 nan 8.150 nan 0.000 0.444 187 D N -0.323 120.053 120.400 -0.038 0.000 2.116 187 D HA -0.169 4.471 4.640 0.000 0.000 0.193 187 D C 1.916 178.183 176.300 -0.054 0.000 0.998 187 D CA 1.678 55.655 54.000 -0.038 0.000 0.836 187 D CB -0.422 40.363 40.800 -0.025 0.000 0.951 187 D HN 0.669 nan 8.370 nan 0.000 0.449 188 E N 0.516 120.680 120.200 -0.059 0.000 2.160 188 E HA -0.163 4.187 4.350 0.000 0.000 0.195 188 E C 2.002 178.519 176.600 -0.139 0.000 0.991 188 E CA 0.804 57.169 56.400 -0.057 0.000 0.810 188 E CB 0.029 29.697 29.700 -0.053 0.000 0.742 188 E HN 0.314 nan 8.360 nan 0.000 0.466 189 K N 0.406 120.683 120.400 -0.205 0.000 2.167 189 K HA 0.039 4.359 4.320 0.000 0.000 0.203 189 K C 2.183 178.642 176.600 -0.234 0.000 1.052 189 K CA 0.745 56.841 56.287 -0.317 0.000 0.956 189 K CB 0.043 32.370 32.500 -0.288 0.000 0.735 189 K HN 0.016 nan 8.250 nan 0.000 0.451 190 A N 1.480 124.214 122.820 -0.142 0.000 1.902 190 A HA -0.084 4.236 4.320 0.000 0.000 0.217 190 A C 2.403 179.916 177.584 -0.118 0.000 1.181 190 A CA 1.855 53.832 52.037 -0.100 0.000 0.623 190 A CB -1.153 17.812 19.000 -0.059 0.000 0.818 190 A HN 0.402 nan 8.150 nan 0.000 0.443 191 G N -0.355 108.373 108.800 -0.121 0.000 2.432 191 G HA2 -0.103 3.858 3.960 0.000 0.000 0.219 191 G HA3 -0.103 3.858 3.960 0.000 0.000 0.219 191 G C 1.453 176.158 174.900 -0.324 0.000 1.135 191 G CA 1.174 46.217 45.100 -0.095 0.000 0.767 191 G HN 0.473 nan 8.290 nan 0.000 0.550 192 L N 0.628 121.468 121.223 -0.639 0.000 2.027 192 L HA 0.153 4.493 4.340 0.000 0.000 0.206 192 L C 2.590 179.215 176.870 -0.409 0.000 1.074 192 L CA 2.221 56.411 54.840 -1.083 0.000 0.745 192 L CB -0.614 40.866 42.059 -0.965 0.000 0.898 192 L HN 0.147 nan 8.230 nan 0.000 0.433 193 K N -0.242 120.019 120.400 -0.231 0.000 2.002 193 K HA -0.132 4.188 4.320 0.000 0.000 0.209 193 K C 2.062 178.631 176.600 -0.052 0.000 1.048 193 K CA 1.925 58.159 56.287 -0.089 0.000 0.930 193 K CB -0.679 31.785 32.500 -0.061 0.000 0.714 193 K HN 0.396 nan 8.250 nan 0.000 0.438 194 L N -0.309 120.879 121.223 -0.057 0.000 2.012 194 L HA -0.181 4.159 4.340 0.000 0.000 0.210 194 L C 2.298 179.175 176.870 0.012 0.000 1.073 194 L CA 1.591 56.420 54.840 -0.019 0.000 0.748 194 L CB -0.550 41.504 42.059 -0.010 0.000 0.891 194 L HN 0.183 nan 8.230 nan 0.000 0.431 195 F N 0.707 120.568 119.950 -0.149 0.000 2.065 195 F HA -0.290 4.237 4.527 0.000 0.000 0.298 195 F C 2.299 178.080 175.800 -0.032 0.000 1.112 195 F CA 1.747 59.690 58.000 -0.094 0.000 1.212 195 F CB -0.190 38.688 39.000 -0.204 0.000 0.975 195 F HN -0.103 nan 8.300 nan 0.000 0.476 196 I N 0.084 120.715 120.570 0.101 0.000 2.113 196 I HA -0.315 3.855 4.170 0.000 0.000 0.238 196 I C 2.130 178.221 176.117 -0.044 0.000 1.070 196 I CA 1.679 63.010 61.300 0.052 0.000 1.332 196 I CB -0.741 37.329 38.000 0.116 0.000 1.044 196 I HN 0.098 nan 8.210 nan 0.000 0.402 197 D N 0.593 120.976 120.400 -0.028 0.000 2.123 197 D HA -0.159 4.481 4.640 0.000 0.000 0.196 197 D C 2.116 178.379 176.300 -0.062 0.000 0.992 197 D CA 1.671 55.649 54.000 -0.038 0.000 0.833 197 D CB -0.486 40.300 40.800 -0.025 0.000 0.954 197 D HN 0.301 nan 8.370 nan 0.000 0.455 198 T N -0.998 113.507 114.554 -0.082 0.000 3.051 198 T HA 0.175 4.525 4.350 0.000 0.000 0.269 198 T C 1.563 176.184 174.700 -0.131 0.000 1.127 198 T CA 1.155 63.199 62.100 -0.095 0.000 1.107 198 T CB 0.184 68.998 68.868 -0.089 0.000 0.898 198 T HN 0.393 nan 8.240 nan 0.000 0.517 199 G N -0.181 108.519 108.800 -0.167 0.000 2.201 199 G HA2 -0.303 3.657 3.960 0.000 0.000 0.212 199 G HA3 -0.303 3.657 3.960 0.000 0.000 0.212 199 G C 1.262 176.009 174.900 -0.255 0.000 0.994 199 G CA -0.020 44.975 45.100 -0.175 0.000 0.644 199 G HN 0.556 nan 8.290 nan 0.000 0.508 200 C N 1.499 120.547 119.300 -0.420 0.000 2.393 200 C HA 0.213 4.673 4.460 0.000 0.000 0.276 200 C C 3.325 178.037 174.990 -0.464 0.000 1.215 200 C CA 1.789 60.443 59.018 -0.607 0.000 1.743 200 C CB -1.444 25.371 27.740 -1.542 0.000 2.044 200 C HN 1.241 nan 8.230 nan 0.000 0.464 201 A N 0.845 123.377 122.820 -0.480 0.000 2.139 201 A HA 0.114 4.434 4.320 0.000 0.000 0.221 201 A C 2.296 179.870 177.584 -0.015 0.000 1.159 201 A CA 1.874 53.927 52.037 0.026 0.000 0.662 201 A CB -0.705 18.385 19.000 0.150 0.000 0.796 201 A HN 0.717 nan 8.150 nan 0.000 0.463 202 A N -1.707 121.052 122.820 -0.102 0.000 2.015 202 A HA -0.066 4.254 4.320 0.000 0.000 0.219 202 A C 2.002 179.540 177.584 -0.077 0.000 1.163 202 A CA 1.719 53.706 52.037 -0.082 0.000 0.646 202 A CB -0.646 18.293 19.000 -0.103 0.000 0.806 202 A HN 0.644 nan 8.150 nan 0.000 0.448 203 C N -2.497 116.701 119.300 -0.170 0.000 2.937 203 C HA 0.271 4.731 4.460 0.000 0.000 0.426 203 C C 0.699 175.537 174.990 -0.255 0.000 1.321 203 C CA -0.505 58.343 59.018 -0.283 0.000 2.082 203 C CB -0.592 26.686 27.740 -0.770 0.000 2.834 203 C HN 0.577 nan 8.230 nan 0.000 0.593 204 H N 3.166 122.296 119.070 0.100 0.000 2.482 204 H HA 0.309 4.865 4.556 0.000 0.000 0.231 204 H C -0.521 175.065 175.328 0.431 0.000 1.612 204 H CA 0.241 56.444 56.048 0.258 0.000 1.279 204 H CB -0.121 29.862 29.762 0.369 0.000 1.562 204 H HN 0.687 nan 8.280 nan 0.000 0.553 205 N N -0.362 118.558 118.700 0.366 0.000 3.167 205 N HA 0.583 5.324 4.740 0.000 0.000 0.323 205 N C 0.400 176.095 175.510 0.307 0.000 1.478 205 N CA -0.185 53.100 53.050 0.391 0.000 0.753 205 N CB 1.198 39.733 38.487 0.079 0.000 1.721 205 N HN 0.388 nan 8.380 nan 0.000 0.618 206 G N -0.791 108.155 108.800 0.243 0.000 2.660 206 G HA2 -0.214 3.746 3.960 0.000 0.000 0.247 206 G HA3 -0.214 3.746 3.960 0.000 0.000 0.247 206 G C 0.239 175.284 174.900 0.243 0.000 1.328 206 G CA -0.187 45.017 45.100 0.174 0.000 0.884 206 G HN 1.004 nan 8.290 nan 0.000 0.531 207 I N -0.076 120.565 120.570 0.118 0.000 2.454 207 I HA -0.070 4.100 4.170 0.000 0.000 0.254 207 I C 1.660 177.843 176.117 0.109 0.000 1.156 207 I CA 1.730 63.067 61.300 0.061 0.000 1.433 207 I CB -0.078 37.833 38.000 -0.150 0.000 1.082 207 I HN 0.419 nan 8.210 nan 0.000 0.432 208 N N 1.078 119.860 118.700 0.136 0.000 2.230 208 N HA 0.129 4.869 4.740 0.000 0.000 0.202 208 N C 0.124 175.712 175.510 0.131 0.000 1.119 208 N CA -0.036 53.090 53.050 0.127 0.000 0.851 208 N CB 0.342 38.901 38.487 0.119 0.000 0.990 208 N HN 0.163 nan 8.380 nan 0.000 0.497 209 I N -0.106 120.602 120.570 0.230 0.000 6.833 209 I HA -0.241 3.929 4.170 0.000 0.000 0.126 209 I C 0.771 177.070 176.117 0.304 0.000 1.810 209 I CA 1.035 62.507 61.300 0.288 0.000 2.119 209 I CB -1.847 36.137 38.000 -0.027 0.000 3.512 209 I HN 0.320 nan 8.210 nan 0.000 0.194 210 G N -0.417 108.542 108.800 0.265 0.000 2.347 210 G HA2 0.600 4.560 3.960 0.000 0.000 0.341 210 G HA3 0.600 4.560 3.960 0.000 0.000 0.341 210 G C 0.434 175.381 174.900 0.078 0.000 1.287 210 G CA -0.047 45.180 45.100 0.212 0.000 0.984 210 G HN 1.684 nan 8.290 nan 0.000 0.526 211 G N -1.038 107.756 108.800 -0.011 0.000 2.160 211 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 211 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 211 G C 0.650 175.467 174.900 -0.137 0.000 1.022 211 G CA 1.226 46.260 45.100 -0.110 0.000 0.741 211 G HN 1.238 nan 8.290 nan 0.000 0.508 212 N N -0.320 118.304 118.700 -0.126 0.000 2.503 212 N HA 0.259 4.999 4.740 0.000 0.000 0.210 212 N C 1.132 176.527 175.510 -0.191 0.000 1.077 212 N CA 1.093 54.076 53.050 -0.113 0.000 0.855 212 N CB 0.838 39.311 38.487 -0.023 0.000 1.323 212 N HN 0.806 nan 8.380 nan 0.000 0.452 213 G N -0.504 108.161 108.800 -0.226 0.000 2.694 213 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 213 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 213 G C -1.881 172.712 174.900 -0.512 0.000 1.386 213 G CA -0.381 44.517 45.100 -0.337 0.000 0.872 213 G HN -0.058 nan 8.290 nan 0.000 0.475 214 Y N -0.975 119.104 120.300 -0.368 0.000 2.528 214 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 214 Y C -0.683 174.841 175.900 -0.627 0.000 1.093 214 Y CA -0.624 57.330 58.100 -0.243 0.000 1.134 214 Y CB 2.142 40.517 38.460 -0.143 0.000 1.253 214 Y HN 0.476 nan 8.280 nan 0.000 0.478 215 Y N 0.542 121.032 120.300 0.317 0.000 2.562 215 Y HA 0.341 4.891 4.550 0.000 0.000 0.345 215 Y C -2.322 173.712 175.900 0.224 0.000 1.045 215 Y CA -2.930 55.345 58.100 0.292 0.000 1.028 215 Y CB 2.029 40.744 38.460 0.425 0.000 1.297 215 Y HN 0.333 nan 8.280 nan 0.000 0.463 216 P HA 0.094 nan 4.420 nan 0.000 0.249 216 P C -1.083 175.846 177.300 -0.618 0.000 1.686 216 P CA 0.750 63.708 63.100 -0.236 0.000 0.873 216 P CB -0.749 30.742 31.700 -0.348 0.000 1.828 217 F N -0.339 119.792 119.950 0.303 0.000 2.613 217 F HA 0.747 5.274 4.527 0.000 0.000 0.314 217 F C 0.651 176.488 175.800 0.062 0.000 1.075 217 F CA -0.713 57.387 58.000 0.166 0.000 0.945 217 F CB 2.317 41.391 39.000 0.123 0.000 1.310 217 F HN -0.088 nan 8.300 nan 0.000 0.467 218 G N 0.389 109.212 108.800 0.038 0.000 2.742 218 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 218 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 218 G C -2.173 172.596 174.900 -0.219 0.000 1.436 218 G CA -0.743 44.122 45.100 -0.393 0.000 0.928 218 G HN 0.494 nan 8.290 nan 0.000 0.520 219 V N 1.037 120.788 119.914 -0.271 0.000 2.546 219 V HA 0.599 4.719 4.120 0.000 0.000 0.284 219 V C 0.650 176.684 176.094 -0.100 0.000 1.050 219 V CA -0.345 61.760 62.300 -0.324 0.000 0.981 219 V CB 1.060 32.331 31.823 -0.919 0.000 0.990 219 V HN 1.037 nan 8.190 nan 0.000 0.474 220 V N 2.053 121.960 119.914 -0.012 0.000 2.914 220 V HA 0.697 4.817 4.120 0.000 0.000 0.314 220 V C -0.446 175.755 176.094 0.177 0.000 1.084 220 V CA -0.818 61.523 62.300 0.068 0.000 0.963 220 V CB 1.920 33.763 31.823 0.032 0.000 1.025 220 V HN 0.900 nan 8.190 nan 0.000 0.432 221 E N 2.064 122.366 120.200 0.169 0.000 2.277 221 E HA 0.378 4.728 4.350 0.000 0.000 0.274 221 E C -0.773 175.768 176.600 -0.099 0.000 1.022 221 E CA -0.896 55.521 56.400 0.029 0.000 0.853 221 E CB 1.137 30.872 29.700 0.058 0.000 1.086 221 E HN 0.642 nan 8.360 nan 0.000 0.397 222 K N 3.873 124.135 120.400 -0.231 0.000 2.172 222 K HA 0.314 4.634 4.320 0.000 0.000 0.276 222 K C -2.444 174.077 176.600 -0.132 0.000 1.013 222 K CA -2.233 53.967 56.287 -0.145 0.000 0.913 222 K CB 1.108 33.519 32.500 -0.148 0.000 1.055 222 K HN 0.405 nan 8.250 nan 0.000 0.461 223 P HA -0.056 nan 4.420 nan 0.000 0.258 223 P C 0.537 177.799 177.300 -0.064 0.000 1.172 223 P CA 0.945 64.011 63.100 -0.056 0.000 0.762 223 P CB 0.287 31.966 31.700 -0.035 0.000 0.764 224 G N 3.316 112.081 108.800 -0.058 0.000 2.143 224 G HA2 -0.315 3.645 3.960 0.000 0.000 0.249 224 G HA3 -0.315 3.645 3.960 0.000 0.000 0.249 224 G C 1.191 176.044 174.900 -0.078 0.000 0.981 224 G CA 0.334 45.403 45.100 -0.053 0.000 0.665 224 G HN 0.654 nan 8.290 nan 0.000 0.528 225 A N 0.120 122.861 122.820 -0.132 0.000 1.997 225 A HA -0.010 4.310 4.320 0.000 0.000 0.221 225 A C 1.685 179.193 177.584 -0.126 0.000 1.172 225 A CA 2.014 53.925 52.037 -0.211 0.000 0.645 225 A CB -0.230 18.503 19.000 -0.445 0.000 0.813 225 A HN 0.479 nan 8.150 nan 0.000 0.454 226 E N 0.127 120.289 120.200 -0.064 0.000 2.780 226 E HA 0.092 4.442 4.350 0.000 0.000 0.234 226 E C 0.856 177.451 176.600 -0.007 0.000 1.425 226 E CA 0.127 56.523 56.400 -0.008 0.000 1.481 226 E CB -0.302 29.407 29.700 0.014 0.000 1.357 226 E HN 0.420 nan 8.360 nan 0.000 0.431 227 V N -0.264 119.639 119.914 -0.018 0.000 3.379 227 V HA 0.105 4.225 4.120 0.000 0.000 0.249 227 V C 0.116 176.211 176.094 0.001 0.000 1.184 227 V CA 0.184 62.478 62.300 -0.010 0.000 1.106 227 V CB 0.487 32.299 31.823 -0.018 0.000 0.826 227 V HN 0.198 nan 8.190 nan 0.000 0.465 228 L N 2.371 123.599 121.223 0.008 0.000 2.710 228 L HA 0.571 4.911 4.340 0.000 0.000 0.262 228 L C -3.037 173.865 176.870 0.052 0.000 0.940 228 L CA -1.293 53.562 54.840 0.025 0.000 0.944 228 L CB 2.203 44.272 42.059 0.018 0.000 1.348 228 L HN -0.101 nan 8.230 nan 0.000 0.425 233 K N 0.638 121.065 120.400 0.044 0.000 2.566 233 K HA -0.145 4.175 4.320 0.000 0.000 0.197 233 K C 0.548 177.164 176.600 0.027 0.000 1.040 233 K CA 1.606 57.913 56.287 0.032 0.000 0.928 233 K CB -0.290 32.220 32.500 0.017 0.000 0.766 233 K HN 0.586 nan 8.250 nan 0.000 0.521 234 G N -0.559 108.256 108.800 0.026 0.000 2.596 234 G HA2 -0.076 3.884 3.960 0.000 0.000 0.233 234 G HA3 -0.076 3.884 3.960 0.000 0.000 0.233 234 G C 0.023 174.881 174.900 -0.070 0.000 2.234 234 G CA -0.480 44.624 45.100 0.007 0.000 0.878 234 G HN 0.119 nan 8.290 nan 0.000 0.491 235 R N -0.744 119.678 120.500 -0.129 0.000 2.140 235 R HA 0.335 4.675 4.340 0.000 0.000 0.213 235 R C 0.478 176.342 176.300 -0.727 0.000 1.059 235 R CA 0.785 56.623 56.100 -0.437 0.000 1.000 235 R CB 0.201 30.192 30.300 -0.515 0.000 0.910 235 R HN 0.401 nan 8.270 nan 0.000 0.455 236 F N -0.440 119.526 119.950 0.025 0.000 2.661 236 F HA 0.702 5.229 4.527 0.000 0.000 0.347 236 F C -0.245 175.541 175.800 -0.024 0.000 1.086 236 F CA -1.290 56.708 58.000 -0.003 0.000 1.016 236 F CB 1.431 40.432 39.000 0.001 0.000 1.368 236 F HN -0.149 nan 8.300 nan 0.000 0.505 237 A N -0.006 122.906 122.820 0.153 0.000 2.573 237 A HA 0.574 4.894 4.320 0.000 0.000 0.299 237 A C -1.919 175.662 177.584 -0.005 0.000 1.060 237 A CA -0.702 51.366 52.037 0.052 0.000 0.736 237 A CB 0.503 19.523 19.000 0.033 0.000 1.280 237 A HN 0.466 nan 8.150 nan 0.000 0.401 238 V N 2.417 122.312 119.914 -0.031 0.000 2.508 238 V HA 0.612 4.732 4.120 0.000 0.000 0.281 238 V C 0.864 176.986 176.094 0.046 0.000 1.041 238 V CA 0.930 63.208 62.300 -0.038 0.000 1.016 238 V CB 1.033 32.817 31.823 -0.066 0.000 0.984 238 V HN 1.318 nan 8.190 nan 0.000 0.478 239 T N 2.662 117.272 114.554 0.093 0.000 2.903 239 T HA 0.768 5.118 4.350 0.000 0.000 0.299 239 T C -0.312 174.511 174.700 0.204 0.000 1.093 239 T CA -0.273 61.908 62.100 0.135 0.000 1.002 239 T CB 1.830 70.736 68.868 0.064 0.000 1.127 239 T HN 1.036 nan 8.240 nan 0.000 0.488 240 A N 2.816 125.747 122.820 0.185 0.000 2.477 240 A HA 0.550 4.870 4.320 0.000 0.000 0.246 240 A C 1.172 178.754 177.584 -0.003 0.000 1.078 240 A CA 0.074 52.129 52.037 0.030 0.000 0.770 240 A CB -0.682 18.313 19.000 -0.008 0.000 1.011 240 A HN 1.440 nan 8.150 nan 0.000 0.494 241 T N 0.297 114.836 114.554 -0.026 0.000 2.734 241 T HA 0.397 4.747 4.350 0.000 0.000 0.314 241 T C 1.439 176.147 174.700 0.014 0.000 1.057 241 T CA 0.017 62.153 62.100 0.061 0.000 1.047 241 T CB 0.470 69.477 68.868 0.232 0.000 0.991 241 T HN 1.335 nan 8.240 nan 0.000 0.540 242 A N 1.475 124.288 122.820 -0.012 0.000 1.844 242 A HA 0.005 4.325 4.320 0.000 0.000 0.214 242 A C 1.049 178.627 177.584 -0.011 0.000 1.217 242 A CA 1.629 53.646 52.037 -0.033 0.000 0.644 242 A CB -1.353 17.596 19.000 -0.085 0.000 0.850 242 A HN 1.015 nan 8.150 nan 0.000 0.456 243 D N -0.890 119.511 120.400 0.003 0.000 2.362 243 D HA 0.167 4.807 4.640 0.000 0.000 0.242 243 D C 0.836 177.162 176.300 0.044 0.000 1.132 243 D CA 0.397 54.416 54.000 0.030 0.000 0.907 243 D CB 0.575 41.408 40.800 0.056 0.000 1.195 243 D HN 0.437 nan 8.370 nan 0.000 0.429 244 D N 1.772 122.182 120.400 0.017 0.000 2.269 244 D HA -0.151 4.489 4.640 0.000 0.000 0.208 244 D C 0.578 176.878 176.300 0.001 0.000 0.963 244 D CA 0.751 54.747 54.000 -0.007 0.000 0.864 244 D CB -0.114 40.679 40.800 -0.012 0.000 0.936 244 D HN 0.561 nan 8.370 nan 0.000 0.505 245 E N -0.899 119.314 120.200 0.022 0.000 2.465 245 E HA 0.024 4.374 4.350 0.000 0.000 0.191 245 E C -0.567 176.033 176.600 -0.000 0.000 1.053 245 E CA -0.282 56.118 56.400 -0.001 0.000 0.869 245 E CB 0.097 29.794 29.700 -0.005 0.000 0.977 245 E HN 0.300 nan 8.360 nan 0.000 0.483 246 Y N 1.153 121.417 120.300 -0.060 0.000 2.330 246 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 246 Y C -0.278 175.597 175.900 -0.040 0.000 1.036 246 Y CA -1.055 57.005 58.100 -0.066 0.000 1.125 246 Y CB 0.843 39.283 38.460 -0.033 0.000 1.194 246 Y HN -0.216 nan 8.280 nan 0.000 0.469 247 V N 2.379 122.065 119.914 -0.379 0.000 3.078 247 V HA 0.640 4.760 4.120 0.000 0.000 0.311 247 V C -1.503 174.509 176.094 -0.136 0.000 1.138 247 V CA -1.273 60.978 62.300 -0.081 0.000 1.007 247 V CB 2.061 33.853 31.823 -0.052 0.000 1.045 247 V HN 0.602 nan 8.190 nan 0.000 0.432 248 F N 1.383 121.488 119.950 0.259 0.000 2.522 248 F HA 0.677 5.204 4.527 0.000 0.000 0.324 248 F C 0.450 176.561 175.800 0.520 0.000 1.077 248 F CA -0.655 57.596 58.000 0.418 0.000 0.944 248 F CB 1.878 41.097 39.000 0.365 0.000 1.175 248 F HN 0.666 nan 8.300 nan 0.000 0.468 249 R N 2.265 123.181 120.500 0.693 0.000 2.438 249 R HA 0.555 4.895 4.340 0.000 0.000 0.287 249 R C -0.805 175.680 176.300 0.308 0.000 1.077 249 R CA -0.319 55.925 56.100 0.238 0.000 1.034 249 R CB 0.969 31.215 30.300 -0.091 0.000 0.993 249 R HN 0.767 nan 8.270 nan 0.000 0.459 250 A N 4.188 127.130 122.820 0.202 0.000 2.666 250 A HA 0.306 4.626 4.320 0.000 0.000 0.312 250 A C 0.583 178.221 177.584 0.089 0.000 1.471 250 A CA -0.108 52.010 52.037 0.134 0.000 1.134 250 A CB -0.034 18.862 19.000 -0.174 0.000 1.129 250 A HN 0.874 nan 8.150 nan 0.000 0.539 251 G N 3.150 112.053 108.800 0.173 0.000 2.559 251 G HA2 0.401 4.361 3.960 0.000 0.000 0.235 251 G HA3 0.401 4.361 3.960 0.000 0.000 0.235 251 G C -2.258 172.732 174.900 0.148 0.000 1.266 251 G CA -0.873 44.241 45.100 0.023 0.000 0.847 251 G HN 0.548 nan 8.290 nan 0.000 0.583 252 P HA 0.075 nan 4.420 nan 0.000 0.271 252 P C 0.586 177.902 177.300 0.026 0.000 1.220 252 P CA -0.051 63.089 63.100 0.066 0.000 0.768 252 P CB 1.124 32.834 31.700 0.016 0.000 0.848 253 L N 1.714 122.933 121.223 -0.007 0.000 2.592 253 L HA 0.173 4.513 4.340 0.000 0.000 0.227 253 L C 1.507 178.267 176.870 -0.183 0.000 1.127 253 L CA -0.050 54.709 54.840 -0.135 0.000 0.884 253 L CB -0.367 41.547 42.059 -0.243 0.000 1.065 253 L HN 0.306 nan 8.230 nan 0.000 0.457 254 R N 1.704 122.133 120.500 -0.118 0.000 2.570 254 R HA 0.001 4.341 4.340 0.000 0.000 0.277 254 R C 0.454 176.703 176.300 -0.085 0.000 1.039 254 R CA 0.035 56.067 56.100 -0.114 0.000 1.065 254 R CB 0.195 30.474 30.300 -0.036 0.000 0.964 254 R HN 0.255 nan 8.270 nan 0.000 0.428 255 N N 1.110 119.752 118.700 -0.096 0.000 2.778 255 N HA -0.288 4.452 4.740 0.000 0.000 0.249 255 N C 0.888 176.375 175.510 -0.039 0.000 1.069 255 N CA 1.105 54.121 53.050 -0.056 0.000 0.831 255 N CB -0.985 37.491 38.487 -0.019 0.000 1.142 255 N HN 0.697 nan 8.380 nan 0.000 0.573 256 I N 0.696 121.221 120.570 -0.076 0.000 2.315 256 I HA -0.285 3.885 4.170 0.000 0.000 0.251 256 I C 2.150 178.299 176.117 0.054 0.000 1.125 256 I CA 1.878 63.167 61.300 -0.019 0.000 1.392 256 I CB -0.088 37.813 38.000 -0.164 0.000 1.065 256 I HN 0.316 nan 8.210 nan 0.000 0.424 257 A N 0.484 123.284 122.820 -0.033 0.000 2.076 257 A HA -0.150 4.170 4.320 0.000 0.000 0.220 257 A C 2.035 179.662 177.584 0.072 0.000 1.160 257 A CA 1.487 53.529 52.037 0.009 0.000 0.653 257 A CB -0.625 18.347 19.000 -0.047 0.000 0.801 257 A HN 0.595 nan 8.150 nan 0.000 0.455 258 L N -0.915 120.341 121.223 0.055 0.000 2.616 258 L HA 0.077 4.417 4.340 0.000 0.000 0.229 258 L C 1.430 178.326 176.870 0.043 0.000 1.110 258 L CA 0.897 55.767 54.840 0.050 0.000 0.884 258 L CB -0.015 42.064 42.059 0.034 0.000 1.115 258 L HN 0.429 nan 8.230 nan 0.000 0.481 259 T N -2.268 112.324 114.554 0.063 0.000 3.258 259 T HA 0.541 4.891 4.350 0.000 0.000 0.263 259 T C 0.566 175.110 174.700 -0.260 0.000 0.983 259 T CA -0.320 61.775 62.100 -0.009 0.000 0.907 259 T CB 0.122 69.019 68.868 0.049 0.000 1.096 259 T HN 0.123 nan 8.240 nan 0.000 0.556 260 A N 3.162 125.723 122.820 -0.431 0.000 2.425 260 A HA 0.607 4.927 4.320 0.000 0.000 0.242 260 A C -1.746 175.374 177.584 -0.773 0.000 1.077 260 A CA -1.358 50.054 52.037 -1.042 0.000 0.781 260 A CB 0.106 18.785 19.000 -0.534 0.000 1.020 260 A HN 0.442 nan 8.150 nan 0.000 0.494 261 P HA 0.324 nan 4.420 nan 0.000 0.279 261 P C -1.145 175.409 177.300 -1.244 0.000 1.282 261 P CA 0.104 62.290 63.100 -1.523 0.000 0.788 261 P CB 0.378 30.895 31.700 -1.972 0.000 1.139 262 Y N -2.121 117.877 120.300 -0.503 0.000 2.587 262 Y HA 0.565 5.115 4.550 0.000 0.000 0.337 262 Y C 0.374 176.054 175.900 -0.367 0.000 1.065 262 Y CA -0.409 57.406 58.100 -0.476 0.000 1.126 262 Y CB 0.899 38.925 38.460 -0.725 0.000 1.279 262 Y HN 0.311 nan 8.280 nan 0.000 0.489 263 F N -0.156 119.913 119.950 0.199 0.000 2.183 263 F HA -0.297 4.230 4.527 0.000 0.000 0.318 263 F C 1.568 177.272 175.800 -0.160 0.000 1.285 263 F CA 0.331 58.403 58.000 0.119 0.000 0.912 263 F CB -0.124 38.835 39.000 -0.069 0.000 4.135 263 F HN 0.895 nan 8.300 nan 0.000 0.137 264 H N 0.186 118.942 119.070 -0.523 0.000 2.460 264 H HA -0.135 4.421 4.556 0.000 0.000 0.297 264 H C 1.701 176.740 175.328 -0.481 0.000 1.103 264 H CA 1.934 57.243 56.048 -1.232 0.000 1.292 264 H CB -0.619 28.379 29.762 -1.274 0.000 1.376 264 H HN 0.544 nan 8.280 nan 0.000 0.531 265 S N -0.536 114.582 115.700 -0.971 0.000 2.501 265 S HA 0.203 4.673 4.470 0.000 0.000 0.220 265 S C 1.800 176.219 174.600 -0.302 0.000 0.997 265 S CA 0.408 58.261 58.200 -0.579 0.000 0.919 265 S CB -0.336 62.531 63.200 -0.555 0.000 0.778 265 S HN 0.812 nan 8.310 nan 0.000 0.523 266 G N 1.879 110.510 108.800 -0.282 0.000 2.249 266 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 266 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 266 G C 0.551 175.229 174.900 -0.370 0.000 1.036 266 G CA 0.692 45.588 45.100 -0.340 0.000 0.824 266 G HN 0.568 nan 8.290 nan 0.000 0.504 267 K N -0.882 119.380 120.400 -0.229 0.000 2.356 267 K HA 0.255 4.575 4.320 0.000 0.000 0.195 267 K C 1.310 177.857 176.600 -0.088 0.000 1.037 267 K CA 0.842 57.094 56.287 -0.058 0.000 1.014 267 K CB 0.710 33.284 32.500 0.124 0.000 0.815 267 K HN 0.733 nan 8.250 nan 0.000 0.507 268 V N -1.443 118.279 119.914 -0.319 0.000 2.364 268 V HA 0.222 4.342 4.120 0.000 0.000 0.272 268 V C -0.048 175.956 176.094 -0.150 0.000 1.036 268 V CA -0.756 61.404 62.300 -0.233 0.000 0.880 268 V CB 0.637 32.284 31.823 -0.294 0.000 0.991 268 V HN 0.213 nan 8.190 nan 0.000 0.460 269 W N 1.608 122.911 121.300 0.005 0.000 2.704 269 W HA 0.291 4.951 4.660 0.000 0.000 0.266 269 W C 0.945 177.528 176.519 0.107 0.000 1.266 269 W CA 0.476 57.807 57.345 -0.024 0.000 1.377 269 W CB 0.245 29.695 29.460 -0.016 0.000 1.082 269 W HN 0.715 nan 8.180 nan 0.000 0.608 270 D N 0.565 121.175 120.400 0.350 0.000 2.277 270 D HA 0.042 4.682 4.640 0.000 0.000 0.249 270 D C 1.036 177.458 176.300 0.203 0.000 1.134 270 D CA -0.120 54.040 54.000 0.266 0.000 0.863 270 D CB 1.469 42.378 40.800 0.182 0.000 1.143 270 D HN -0.101 nan 8.370 nan 0.000 0.458 271 L N 5.125 126.424 121.223 0.127 0.000 2.046 271 L HA -0.066 4.274 4.340 0.000 0.000 0.208 271 L C 2.157 178.909 176.870 -0.196 0.000 1.077 271 L CA 1.591 56.262 54.840 -0.281 0.000 0.747 271 L CB -0.520 41.380 42.059 -0.265 0.000 0.896 271 L HN 0.497 nan 8.230 nan 0.000 0.432 272 R N 0.127 120.589 120.500 -0.064 0.000 2.103 272 R HA -0.251 4.089 4.340 0.000 0.000 0.242 272 R C 2.221 178.520 176.300 -0.000 0.000 1.142 272 R CA 2.157 58.239 56.100 -0.031 0.000 0.960 272 R CB -0.452 29.852 30.300 0.007 0.000 0.858 272 R HN 0.701 nan 8.270 nan 0.000 0.439 273 E N -0.507 119.717 120.200 0.039 0.000 2.106 273 E HA -0.115 4.235 4.350 0.000 0.000 0.192 273 E C 1.812 178.468 176.600 0.093 0.000 0.984 273 E CA 1.003 57.460 56.400 0.095 0.000 0.806 273 E CB -0.088 29.707 29.700 0.158 0.000 0.750 273 E HN 0.409 nan 8.360 nan 0.000 0.458 274 A N 0.608 123.424 122.820 -0.008 0.000 1.883 274 A HA -0.160 4.160 4.320 0.000 0.000 0.217 274 A C 2.407 180.022 177.584 0.052 0.000 1.186 274 A CA 1.576 53.584 52.037 -0.048 0.000 0.624 274 A CB -0.792 17.861 19.000 -0.578 0.000 0.822 274 A HN 0.231 nan 8.150 nan 0.000 0.444 275 V N -0.456 119.422 119.914 -0.060 0.000 2.343 275 V HA -0.224 3.896 4.120 0.000 0.000 0.247 275 V C 2.828 178.952 176.094 0.050 0.000 1.051 275 V CA 2.353 64.646 62.300 -0.013 0.000 1.036 275 V CB -0.788 31.011 31.823 -0.040 0.000 0.654 275 V HN 0.679 nan 8.190 nan 0.000 0.451 276 S N 0.149 115.883 115.700 0.057 0.000 2.348 276 S HA -0.176 4.294 4.470 0.000 0.000 0.221 276 S C 2.137 176.794 174.600 0.095 0.000 1.033 276 S CA 1.947 60.190 58.200 0.071 0.000 1.010 276 S CB -0.372 62.874 63.200 0.077 0.000 0.891 276 S HN 0.568 nan 8.310 nan 0.000 0.442 277 V N -0.038 119.965 119.914 0.148 0.000 2.720 277 V HA -0.069 4.051 4.120 0.000 0.000 0.256 277 V C 2.082 178.225 176.094 0.082 0.000 1.082 277 V CA 2.286 64.668 62.300 0.137 0.000 1.101 277 V CB -0.691 31.236 31.823 0.173 0.000 0.693 277 V HN 0.609 nan 8.190 nan 0.000 0.479 278 M N 0.317 119.990 119.600 0.122 0.000 2.357 278 M HA 0.353 4.833 4.480 0.000 0.000 0.266 278 M C 2.191 178.501 176.300 0.018 0.000 1.095 278 M CA 1.582 56.927 55.300 0.076 0.000 1.156 278 M CB -0.264 32.430 32.600 0.155 0.000 1.365 278 M HN 0.393 nan 8.290 nan 0.000 0.447 279 A N 0.712 123.548 122.820 0.027 0.000 1.858 279 A HA -0.091 4.229 4.320 0.000 0.000 0.216 279 A C 0.959 178.538 177.584 -0.009 0.000 1.190 279 A CA 1.522 53.560 52.037 0.001 0.000 0.617 279 A CB -0.840 18.169 19.000 0.015 0.000 0.827 279 A HN 0.603 nan 8.150 nan 0.000 0.443 280 N N 1.086 119.791 118.700 0.008 0.000 3.178 280 N HA 0.195 4.935 4.740 0.000 0.000 0.300 280 N C -0.400 175.107 175.510 -0.005 0.000 1.242 280 N CA 0.782 53.835 53.050 0.004 0.000 1.192 280 N CB 0.032 38.532 38.487 0.021 0.000 1.463 280 N HN 0.571 nan 8.380 nan 0.000 0.539 281 S N -1.137 114.545 115.700 -0.030 0.000 2.643 281 S HA 0.148 4.618 4.470 0.000 0.000 0.270 281 S C 0.516 175.069 174.600 -0.078 0.000 1.166 281 S CA -0.888 57.282 58.200 -0.050 0.000 0.815 281 S CB 1.149 64.305 63.200 -0.073 0.000 1.139 281 S HN 0.313 nan 8.310 nan 0.000 0.472 282 Q N 0.100 119.843 119.800 -0.096 0.000 2.557 282 Q HA 0.161 4.501 4.340 0.000 0.000 0.217 282 Q C 0.758 176.642 176.000 -0.193 0.000 0.978 282 Q CA 0.881 56.619 55.803 -0.108 0.000 0.950 282 Q CB -0.885 27.814 28.738 -0.066 0.000 0.991 282 Q HN 0.713 nan 8.270 nan 0.000 0.533 283 L N -1.264 119.827 121.223 -0.220 0.000 2.749 283 L HA 0.413 4.753 4.340 0.000 0.000 0.242 283 L C 1.051 177.824 176.870 -0.162 0.000 1.103 283 L CA 0.065 54.753 54.840 -0.253 0.000 0.906 283 L CB 0.523 42.379 42.059 -0.339 0.000 1.228 283 L HN 0.216 nan 8.230 nan 0.000 0.517 284 G N -0.008 108.723 108.800 -0.114 0.000 3.119 284 G HA2 0.799 4.759 3.960 0.000 0.000 0.206 284 G HA3 0.799 4.759 3.960 0.000 0.000 0.206 284 G C -1.275 173.587 174.900 -0.063 0.000 1.313 284 G CA 0.159 45.209 45.100 -0.084 0.000 1.010 284 G HN 0.110 nan 8.290 nan 0.000 0.578 285 A N -1.658 121.134 122.820 -0.045 0.000 2.530 285 A HA 0.730 5.050 4.320 0.000 0.000 0.288 285 A C -0.167 177.405 177.584 -0.020 0.000 1.172 285 A CA -0.446 51.572 52.037 -0.033 0.000 0.733 285 A CB 0.659 19.639 19.000 -0.034 0.000 1.320 285 A HN 0.676 nan 8.150 nan 0.000 0.419 286 T N 1.838 116.384 114.554 -0.014 0.000 2.771 286 T HA 0.342 4.692 4.350 0.000 0.000 0.277 286 T C -0.360 174.337 174.700 -0.005 0.000 0.919 286 T CA 0.892 62.987 62.100 -0.007 0.000 1.163 286 T CB -1.148 67.717 68.868 -0.005 0.000 0.876 286 T HN 0.327 nan 8.240 nan 0.000 0.545 287 L N 4.736 125.959 121.223 -0.001 0.000 2.301 287 L HA 0.317 4.657 4.340 0.000 0.000 0.278 287 L C 0.439 177.312 176.870 0.006 0.000 1.022 287 L CA -1.215 53.626 54.840 0.002 0.000 0.854 287 L CB 0.821 42.882 42.059 0.003 0.000 1.226 287 L HN 0.646 nan 8.230 nan 0.000 0.429 288 D N 0.137 120.540 120.400 0.005 0.000 2.390 288 D HA -0.135 4.505 4.640 0.000 0.000 0.236 288 D C 1.108 177.413 176.300 0.009 0.000 1.189 288 D CA -0.349 53.655 54.000 0.007 0.000 0.887 288 D CB 0.821 41.624 40.800 0.005 0.000 1.198 288 D HN 0.543 nan 8.370 nan 0.000 0.444 289 D N 1.278 121.685 120.400 0.011 0.000 2.248 289 D HA -0.304 4.336 4.640 0.000 0.000 0.191 289 D C 1.378 177.683 176.300 0.009 0.000 1.013 289 D CA 2.159 56.166 54.000 0.013 0.000 0.883 289 D CB -0.293 40.515 40.800 0.013 0.000 0.915 289 D HN 0.559 nan 8.370 nan 0.000 0.448 290 T N 0.522 115.080 114.554 0.006 0.000 2.737 290 T HA -0.150 4.200 4.350 0.000 0.000 0.265 290 T C 2.109 176.810 174.700 0.002 0.000 1.038 290 T CA 1.442 63.544 62.100 0.003 0.000 1.144 290 T CB -0.198 68.670 68.868 0.001 0.000 0.866 290 T HN 0.361 nan 8.240 nan 0.000 0.434 291 Q N 0.345 120.147 119.800 0.003 0.000 2.061 291 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 291 Q C 2.559 178.565 176.000 0.011 0.000 0.984 291 Q CA 1.292 57.097 55.803 0.003 0.000 0.846 291 Q CB -0.572 28.167 28.738 0.002 0.000 0.902 291 Q HN 0.316 nan 8.270 nan 0.000 0.421 292 V N 1.818 121.740 119.914 0.013 0.000 2.287 292 V HA -0.283 3.837 4.120 0.000 0.000 0.248 292 V C 1.754 177.855 176.094 0.011 0.000 1.053 292 V CA 2.082 64.392 62.300 0.017 0.000 1.027 292 V CB -0.584 31.250 31.823 0.019 0.000 0.646 292 V HN 0.365 nan 8.190 nan 0.000 0.447 293 D N -0.447 119.956 120.400 0.006 0.000 2.158 293 D HA -0.216 4.424 4.640 0.000 0.000 0.197 293 D C 2.332 178.630 176.300 -0.004 0.000 0.995 293 D CA 1.480 55.480 54.000 -0.001 0.000 0.846 293 D CB -0.169 40.631 40.800 -0.000 0.000 0.941 293 D HN 0.592 nan 8.370 nan 0.000 0.456 294 Q N -0.155 119.646 119.800 0.001 0.000 2.123 294 Q HA -0.000 4.340 4.340 0.000 0.000 0.199 294 Q C 2.529 178.544 176.000 0.026 0.000 0.966 294 Q CA 0.509 56.312 55.803 0.000 0.000 0.845 294 Q CB 0.181 28.913 28.738 -0.010 0.000 0.907 294 Q HN 0.342 nan 8.270 nan 0.000 0.439 295 I N 0.764 121.362 120.570 0.046 0.000 2.226 295 I HA -0.260 3.910 4.170 0.000 0.000 0.245 295 I C 2.761 178.915 176.117 0.061 0.000 1.100 295 I CA 1.557 62.927 61.300 0.116 0.000 1.374 295 I CB -0.451 37.638 38.000 0.148 0.000 1.057 295 I HN 0.295 nan 8.210 nan 0.000 0.413 296 T N 0.102 114.650 114.554 -0.009 0.000 2.915 296 T HA -0.080 4.270 4.350 0.000 0.000 0.269 296 T C 1.894 176.531 174.700 -0.106 0.000 1.071 296 T CA 1.255 63.303 62.100 -0.086 0.000 1.132 296 T CB -0.095 68.726 68.868 -0.078 0.000 0.878 296 T HN 0.361 nan 8.240 nan 0.000 0.479 297 A N 0.572 123.360 122.820 -0.054 0.000 1.930 297 A HA 0.129 4.449 4.320 0.000 0.000 0.217 297 A C 2.014 179.550 177.584 -0.079 0.000 1.175 297 A CA 1.453 53.455 52.037 -0.058 0.000 0.627 297 A CB -1.051 17.932 19.000 -0.029 0.000 0.815 297 A HN 0.661 nan 8.150 nan 0.000 0.443 298 F N 0.801 120.620 119.950 -0.218 0.000 2.146 298 F HA -0.075 4.452 4.527 0.000 0.000 0.298 298 F C 1.748 177.311 175.800 -0.395 0.000 1.096 298 F CA 1.363 59.169 58.000 -0.322 0.000 1.275 298 F CB -0.468 38.303 39.000 -0.381 0.000 1.008 298 F HN 0.124 nan 8.300 nan 0.000 0.480 299 L N 0.317 121.098 121.223 -0.737 0.000 2.079 299 L HA -0.151 4.189 4.340 0.000 0.000 0.210 299 L C 2.721 179.243 176.870 -0.581 0.000 1.081 299 L CA 1.328 55.659 54.840 -0.849 0.000 0.752 299 L CB -1.618 40.120 42.059 -0.535 0.000 0.896 299 L HN 0.386 nan 8.230 nan 0.000 0.433 300 G N -1.624 106.954 108.800 -0.370 0.000 2.509 300 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 300 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 300 G C 1.515 176.275 174.900 -0.234 0.000 1.124 300 G CA 0.968 45.924 45.100 -0.240 0.000 0.776 300 G HN 0.226 nan 8.290 nan 0.000 0.547 301 T N 0.618 114.977 114.554 -0.325 0.000 3.118 301 T HA 0.146 4.496 4.350 0.000 0.000 0.260 301 T C 1.881 176.446 174.700 -0.224 0.000 1.139 301 T CA 0.177 62.139 62.100 -0.230 0.000 1.085 301 T CB -0.165 68.583 68.868 -0.201 0.000 0.934 301 T HN 0.211 nan 8.240 nan 0.000 0.518 302 L N 0.803 121.811 121.223 -0.358 0.000 2.628 302 L HA 0.204 4.544 4.340 0.000 0.000 0.229 302 L C 0.527 177.311 176.870 -0.142 0.000 1.137 302 L CA -0.014 54.661 54.840 -0.276 0.000 0.909 302 L CB -0.099 41.685 42.059 -0.457 0.000 1.137 302 L HN 0.022 nan 8.230 nan 0.000 0.470 303 T N 1.013 115.499 114.554 -0.114 0.000 2.737 303 T HA 0.428 4.778 4.350 0.000 0.000 0.296 303 T C 0.630 175.314 174.700 -0.027 0.000 0.922 303 T CA -0.231 61.832 62.100 -0.062 0.000 1.079 303 T CB 1.448 70.284 68.868 -0.053 0.000 0.892 303 T HN 0.329 nan 8.240 nan 0.000 0.514 304 G N 1.344 110.136 108.800 -0.012 0.000 2.552 304 G HA2 0.606 4.566 3.960 0.000 0.000 0.318 304 G HA3 0.606 4.566 3.960 0.000 0.000 0.318 304 G C -0.205 174.698 174.900 0.004 0.000 1.240 304 G CA -0.861 44.240 45.100 0.003 0.000 1.002 304 G HN 0.866 nan 8.290 nan 0.000 0.493 305 E N 0.716 120.920 120.200 0.007 0.000 2.406 305 E HA 0.266 4.616 4.350 0.000 0.000 0.258 305 E C 0.410 177.013 176.600 0.005 0.000 1.043 305 E CA -0.322 56.082 56.400 0.007 0.000 0.929 305 E CB -0.113 29.591 29.700 0.006 0.000 0.969 305 E HN 0.414 nan 8.360 nan 0.000 0.462 306 Q N 2.172 121.978 119.800 0.009 0.000 2.364 306 Q HA 0.236 4.576 4.340 0.000 0.000 0.267 306 Q C -1.956 174.049 176.000 0.009 0.000 0.999 306 Q CA -1.675 54.135 55.803 0.011 0.000 0.886 306 Q CB 0.383 29.136 28.738 0.025 0.000 1.243 306 Q HN 0.477 nan 8.270 nan 0.000 0.415 307 P HA 0.119 nan 4.420 nan 0.000 0.271 307 P C -0.594 176.722 177.300 0.026 0.000 1.216 307 P CA 0.133 63.228 63.100 -0.009 0.000 0.771 307 P CB 0.342 32.009 31.700 -0.055 0.000 0.864 308 E N 2.451 122.666 120.200 0.026 0.000 2.105 308 E HA 0.410 4.760 4.350 0.000 0.000 0.285 308 E C -0.622 176.013 176.600 0.057 0.000 1.055 308 E CA -0.551 55.874 56.400 0.042 0.000 0.843 308 E CB 0.296 30.012 29.700 0.027 0.000 1.067 308 E HN 0.339 nan 8.360 nan 0.000 0.398 309 V N 3.272 123.243 119.914 0.094 0.000 2.444 309 V HA 0.345 4.465 4.120 0.000 0.000 0.294 309 V C 0.184 176.310 176.094 0.053 0.000 1.022 309 V CA -0.965 61.406 62.300 0.119 0.000 0.850 309 V CB 1.813 33.796 31.823 0.267 0.000 0.992 309 V HN 0.677 nan 8.190 nan 0.000 0.426 310 V N 3.927 123.833 119.914 -0.013 0.000 2.530 310 V HA 0.152 4.272 4.120 0.000 0.000 0.282 310 V C 0.345 176.307 176.094 -0.221 0.000 1.048 310 V CA -0.394 61.869 62.300 -0.062 0.000 0.997 310 V CB 0.690 32.480 31.823 -0.054 0.000 0.987 310 V HN 0.927 nan 8.190 nan 0.000 0.477 311 H N 7.786 126.679 119.070 -0.295 0.000 3.026 311 H HA 0.194 4.750 4.556 0.000 0.000 0.289 311 H C -1.957 173.120 175.328 -0.419 0.000 1.022 311 H CA -1.112 54.613 56.048 -0.538 0.000 1.477 311 H CB 0.728 30.321 29.762 -0.281 0.000 1.510 311 H HN 0.514 nan 8.280 nan 0.000 0.535 312 P HA -0.014 nan 4.420 nan 0.000 0.272 312 P C -0.463 176.784 177.300 -0.089 0.000 1.223 312 P CA -0.267 62.633 63.100 -0.334 0.000 0.784 312 P CB 1.101 32.571 31.700 -0.382 0.000 0.923 313 I N 3.194 123.733 120.570 -0.052 0.000 2.308 313 I HA 0.159 4.329 4.170 0.000 0.000 0.293 313 I C 0.924 177.015 176.117 -0.043 0.000 1.078 313 I CA -0.553 60.742 61.300 -0.008 0.000 1.292 313 I CB -0.462 37.522 38.000 -0.026 0.000 1.423 313 I HN 0.242 nan 8.210 nan 0.000 0.493 314 L N 8.765 129.985 121.223 -0.004 0.000 2.456 314 L HA 0.216 4.556 4.340 0.000 0.000 0.272 314 L C -1.567 175.238 176.870 -0.108 0.000 1.189 314 L CA -1.505 53.308 54.840 -0.046 0.000 0.846 314 L CB -0.157 41.939 42.059 0.062 0.000 1.111 314 L HN 0.386 nan 8.230 nan 0.000 0.475 315 P HA 0.058 nan 4.420 nan 0.000 0.269 315 P C -0.478 176.770 177.300 -0.087 0.000 1.209 315 P CA -0.327 62.637 63.100 -0.228 0.000 0.776 315 P CB 0.740 32.164 31.700 -0.459 0.000 0.876 316 V N 3.275 123.165 119.914 -0.040 0.000 2.811 316 V HA 0.094 4.214 4.120 0.000 0.000 0.302 316 V C 1.498 177.610 176.094 0.030 0.000 1.063 316 V CA -0.271 62.031 62.300 0.002 0.000 1.088 316 V CB -0.009 31.815 31.823 0.002 0.000 0.982 316 V HN 0.686 nan 8.190 nan 0.000 0.485 317 R N 2.936 123.463 120.500 0.044 0.000 2.637 317 R HA 0.597 4.937 4.340 0.000 0.000 0.269 317 R C 0.058 176.385 176.300 0.045 0.000 1.089 317 R CA -0.157 55.979 56.100 0.060 0.000 1.177 317 R CB 0.970 31.305 30.300 0.059 0.000 1.091 317 R HN 0.810 nan 8.270 nan 0.000 0.540 318 S N -0.014 115.715 115.700 0.048 0.000 2.709 318 S HA 0.514 4.984 4.470 0.000 0.000 0.302 318 S C 0.823 175.441 174.600 0.030 0.000 1.127 318 S CA -0.505 57.717 58.200 0.036 0.000 0.905 318 S CB 1.669 64.892 63.200 0.038 0.000 1.151 318 S HN 0.767 nan 8.310 nan 0.000 0.510 319 A N 0.172 123.006 122.820 0.023 0.000 2.076 319 A HA -0.042 4.278 4.320 0.000 0.000 0.220 319 A C 1.844 179.438 177.584 0.017 0.000 1.160 319 A CA 1.556 53.603 52.037 0.017 0.000 0.653 319 A CB -0.948 18.061 19.000 0.013 0.000 0.801 319 A HN 0.722 nan 8.150 nan 0.000 0.455 320 Q N -0.245 119.566 119.800 0.019 0.000 2.424 320 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 320 Q C 0.191 176.202 176.000 0.019 0.000 0.933 320 Q CA 0.513 56.325 55.803 0.016 0.000 0.929 320 Q CB -0.274 28.472 28.738 0.014 0.000 1.037 320 Q HN 0.498 nan 8.270 nan 0.000 0.511 321 T N 3.255 117.827 114.554 0.029 0.000 2.817 321 T HA 0.175 4.525 4.350 0.000 0.000 0.295 321 T C -2.374 172.341 174.700 0.025 0.000 0.958 321 T CA -1.082 61.040 62.100 0.037 0.000 1.157 321 T CB 0.558 69.460 68.868 0.057 0.000 0.898 321 T HN -0.016 nan 8.240 nan 0.000 0.536 322 P HA 0.073 nan 4.420 nan 0.000 0.264 322 P C 0.239 177.548 177.300 0.015 0.000 1.183 322 P CA -0.026 63.079 63.100 0.009 0.000 0.763 322 P CB 0.494 32.193 31.700 -0.000 0.000 0.807 323 R N 4.021 124.527 120.500 0.010 0.000 2.582 323 R HA 0.333 4.673 4.340 0.000 0.000 0.271 323 R C -1.949 174.356 176.300 0.009 0.000 1.078 323 R CA -1.504 54.602 56.100 0.011 0.000 1.127 323 R CB -0.569 29.735 30.300 0.007 0.000 1.038 323 R HN 0.391 nan 8.270 nan 0.000 0.500 324 P HA -0.002 nan 4.420 nan 0.000 0.268 324 P C 0.842 178.142 177.300 0.001 0.000 1.208 324 P CA 0.371 63.474 63.100 0.005 0.000 0.777 324 P CB 0.542 32.242 31.700 0.000 0.000 0.875 325 E N 1.123 121.323 120.200 0.000 0.000 2.086 325 E HA -0.200 4.150 4.350 0.000 0.000 0.200 325 E C 1.031 177.629 176.600 -0.003 0.000 1.012 325 E CA 2.699 59.098 56.400 -0.001 0.000 0.812 325 E CB -2.021 27.681 29.700 0.002 0.000 0.743 325 E HN 1.035 nan 8.360 nan 0.000 0.453 326 H N 0.000 119.066 119.070 -0.006 0.000 2.539 326 H HA 0.000 4.556 4.556 0.000 0.000 0.296 326 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 326 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 326 H HN 0.000 nan 8.280 nan 0.000 0.496