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 1spi_1_D DATA FIRST_RESID 11 DATA SEQUENCE KARTRSKYEI ETLTGWLLKQ PMAGVIDAEL TIVLSSISLA CKQIASLVQR DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XKLDVVSNEV FSSCLRSSGR TGIIASEEED DATA SEQUENCE VPVAVEESYS GNYIVVFDPL DGSSNIDAAV STGSIFGIYS PNDECIVDSD DATA SEQUENCE HDDESQLSAE EQRCVVNVCQ PGDNLLAAGY CMYSSSVIFV LTIGKGVYAF DATA SEQUENCE TLDPMYGEFV LTSEKIQIPK AGKIYSFNEG NYKMWPDKLK KYMDDLKEPG DATA SEQUENCE ESQKPYSSRY IGSLVGDFHR TLLYGGIYGY PRDAKSKNGK LRLLYECAPM DATA SEQUENCE SFIVEQAGGK GSDGHQRILD IQPTEIHQRV PLYIGSVEEV EKLEKYLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.605 176.600 0.009 0.000 0.988 11 K CA 0.000 56.291 56.287 0.007 0.000 0.838 11 K CB 0.000 32.504 32.500 0.006 0.000 1.064 12 A N 1.520 124.346 122.820 0.010 0.000 2.318 12 A HA 0.478 nan 4.320 nan 0.000 0.324 12 A C -1.108 176.485 177.584 0.015 0.000 1.170 12 A CA -0.158 51.886 52.037 0.013 0.000 0.810 12 A CB 1.390 20.399 19.000 0.015 0.000 1.198 12 A HN 0.429 8.584 8.150 0.009 0.000 0.484 13 R N 3.006 123.515 120.500 0.015 0.000 2.709 13 R HA -0.006 nan 4.340 nan 0.000 0.200 13 R C 0.262 176.572 176.300 0.016 0.000 0.974 13 R CA 0.958 57.068 56.100 0.015 0.000 1.416 13 R CB 0.921 31.227 30.300 0.010 0.000 1.709 13 R HN 0.517 8.796 8.270 0.015 0.000 0.546 14 T N 0.385 114.948 114.554 0.016 0.000 2.901 14 T HA 0.070 nan 4.350 nan 0.000 0.252 14 T C 2.750 177.465 174.700 0.024 0.000 1.035 14 T CA 2.029 64.138 62.100 0.016 0.000 1.142 14 T CB -0.138 68.737 68.868 0.013 0.000 0.869 14 T HN 0.213 8.462 8.240 0.015 0.000 0.442 15 R N 2.699 123.216 120.500 0.029 0.000 2.093 15 R HA -0.016 nan 4.340 nan 0.000 0.224 15 R C 0.410 176.736 176.300 0.043 0.000 1.101 15 R CA 1.868 57.990 56.100 0.037 0.000 0.979 15 R CB 0.019 30.341 30.300 0.037 0.000 0.877 15 R HN 0.294 8.579 8.270 0.025 0.000 0.441 16 S N -1.979 113.744 115.700 0.040 0.000 3.613 16 S HA -0.053 nan 4.470 nan 0.000 0.220 16 S C 0.040 174.681 174.600 0.069 0.000 1.261 16 S CA 1.282 59.513 58.200 0.051 0.000 1.143 16 S CB -2.068 61.154 63.200 0.037 0.000 1.315 16 S HN -0.011 8.318 8.310 0.032 0.000 0.450 17 K N 1.405 121.851 120.400 0.078 0.000 2.273 17 K HA 0.063 nan 4.320 nan 0.000 0.206 17 K C -0.482 176.206 176.600 0.147 0.000 1.072 17 K CA 0.428 56.756 56.287 0.069 0.000 0.953 17 K CB 1.015 33.517 32.500 0.004 0.000 1.043 17 K HN 0.133 8.363 8.250 0.074 0.065 0.477 18 Y N -0.891 119.403 120.300 -0.010 0.000 2.501 18 Y HA -0.476 nan 4.550 nan 0.000 0.023 18 Y C -1.605 174.282 175.900 -0.021 0.000 1.697 18 Y CA 0.444 58.537 58.100 -0.012 0.000 1.423 18 Y CB -0.932 37.522 38.460 -0.009 0.000 2.068 18 Y HN -0.484 7.866 8.280 0.118 0.000 0.253 19 E N -2.213 117.645 120.200 -0.570 0.000 2.805 19 E HA -0.385 nan 4.350 nan 0.000 0.266 19 E C -0.949 175.463 176.600 -0.312 0.000 1.092 19 E CA 0.924 56.958 56.400 -0.610 0.000 0.781 19 E CB -0.859 28.210 29.700 -1.052 0.000 1.379 19 E HN 0.265 8.624 8.360 -0.002 0.000 0.433 20 I N -1.750 118.718 120.570 -0.170 0.000 2.993 20 I HA -0.131 nan 4.170 nan 0.000 0.301 20 I C 0.034 176.088 176.117 -0.104 0.000 1.229 20 I CA 0.572 61.808 61.300 -0.107 0.000 1.435 20 I CB 0.246 38.227 38.000 -0.033 0.000 1.328 20 I HN -0.254 7.838 8.210 -0.114 0.049 0.584 21 E N 4.202 124.343 120.200 -0.098 0.000 2.356 21 E HA 0.314 nan 4.350 nan 0.000 0.275 21 E C -1.555 175.026 176.600 -0.032 0.000 0.904 21 E CA -1.139 55.210 56.400 -0.085 0.000 0.757 21 E CB 3.961 33.550 29.700 -0.185 0.000 1.232 21 E HN 0.107 8.417 8.360 -0.083 0.000 0.442 22 T N -2.621 111.918 114.554 -0.024 0.000 2.950 22 T HA 0.649 nan 4.350 nan 0.000 0.288 22 T C 0.602 175.234 174.700 -0.113 0.000 1.035 22 T CA -1.951 60.129 62.100 -0.033 0.000 1.028 22 T CB 2.048 70.901 68.868 -0.025 0.000 1.109 22 T HN -0.039 8.189 8.240 -0.021 0.000 0.514 23 L N 1.515 122.558 121.223 -0.301 0.000 2.021 23 L HA -0.366 nan 4.340 nan 0.000 0.215 23 L C 1.092 177.836 176.870 -0.210 0.000 1.074 23 L CA 3.694 58.181 54.840 -0.589 0.000 0.760 23 L CB -0.588 40.994 42.059 -0.795 0.000 0.889 23 L HN 0.387 8.487 8.230 -0.217 0.000 0.433 24 T N -1.026 113.451 114.554 -0.127 0.000 2.665 24 T HA -0.452 nan 4.350 nan 0.000 0.268 24 T C 2.151 176.851 174.700 0.000 0.000 1.035 24 T CA 5.045 67.110 62.100 -0.057 0.000 1.151 24 T CB -1.016 67.826 68.868 -0.044 0.000 0.862 24 T HN 0.213 8.376 8.240 -0.127 0.000 0.438 25 G N 0.684 109.496 108.800 0.019 0.000 2.587 25 G HA2 -0.358 nan 3.960 nan 0.000 0.217 25 G HA3 -0.358 nan 3.960 nan 0.000 0.217 25 G C 0.546 175.560 174.900 0.190 0.000 1.240 25 G CA 1.479 46.624 45.100 0.076 0.000 0.794 25 G HN -0.685 7.512 8.290 -0.013 0.085 0.580 26 W N 2.673 123.927 121.300 -0.075 0.000 2.305 26 W HA -0.439 nan 4.660 nan 0.000 0.308 26 W C 1.748 178.235 176.519 -0.053 0.000 1.226 26 W CA 2.060 59.368 57.345 -0.063 0.000 1.253 26 W CB 0.403 29.852 29.460 -0.018 0.000 1.146 26 W HN -0.377 7.954 8.180 0.251 0.000 0.507 27 L N -3.568 117.715 121.223 0.100 0.000 2.353 27 L HA -0.298 nan 4.340 nan 0.000 0.220 27 L C 1.623 178.472 176.870 -0.034 0.000 1.133 27 L CA 3.002 57.831 54.840 -0.018 0.000 0.798 27 L CB -0.473 41.571 42.059 -0.026 0.000 0.922 27 L HN 0.220 8.387 8.230 0.119 0.133 0.445 28 L N -3.441 117.781 121.223 -0.002 0.000 2.467 28 L HA -0.071 nan 4.340 nan 0.000 0.213 28 L C 0.879 177.740 176.870 -0.015 0.000 1.053 28 L CA 1.143 55.977 54.840 -0.010 0.000 0.847 28 L CB 0.578 42.640 42.059 0.004 0.000 1.075 28 L HN 0.192 8.288 8.230 0.040 0.158 0.479 29 K N -1.007 119.410 120.400 0.028 0.000 2.020 29 K HA -0.428 nan 4.320 nan 0.000 0.212 29 K C 2.446 178.987 176.600 -0.099 0.000 1.050 29 K CA 3.107 59.420 56.287 0.043 0.000 0.929 29 K CB 0.099 32.756 32.500 0.263 0.000 0.714 29 K HN -0.079 8.109 8.250 0.081 0.111 0.443 30 Q N -2.989 116.632 119.800 -0.298 0.000 1.965 30 Q HA -0.044 nan 4.340 nan 0.000 0.200 30 Q C -0.447 175.454 176.000 -0.165 0.000 0.981 30 Q CA 2.920 58.515 55.803 -0.347 0.000 0.834 30 Q CB -1.822 26.573 28.738 -0.572 0.000 0.900 30 Q HN -0.257 7.810 8.270 -0.338 0.000 0.426 31 P HA -0.044 nan 4.420 nan 0.000 0.235 31 P C -2.046 175.230 177.300 -0.041 0.000 1.765 31 P CA 0.962 64.025 63.100 -0.062 0.000 1.034 31 P CB -1.796 29.880 31.700 -0.041 0.000 1.984 32 M N -1.283 118.293 119.600 -0.039 0.000 1.567 32 M HA 0.078 nan 4.480 nan 0.000 0.196 32 M C -1.053 175.237 176.300 -0.017 0.000 1.065 32 M CA 1.270 56.558 55.300 -0.021 0.000 0.841 32 M CB 1.513 34.105 32.600 -0.013 0.000 1.701 32 M HN 0.130 8.420 8.290 -0.049 -0.030 0.636 33 A N -0.886 121.917 122.820 -0.027 0.000 1.975 33 A HA 0.103 nan 4.320 nan 0.000 0.215 33 A C 1.245 178.817 177.584 -0.020 0.000 1.170 33 A CA 1.103 53.129 52.037 -0.019 0.000 0.656 33 A CB 0.928 19.915 19.000 -0.022 0.000 0.821 33 A HN -0.272 7.851 8.150 -0.045 0.000 0.449 34 G N -1.619 107.161 108.800 -0.032 0.000 4.106 34 G HA2 0.200 nan 3.960 nan 0.000 0.344 34 G HA3 0.200 nan 3.960 nan 0.000 0.344 34 G C -0.727 174.168 174.900 -0.009 0.000 1.477 34 G CA -0.499 44.589 45.100 -0.020 0.000 1.068 34 G HN -0.143 8.177 8.290 -0.049 -0.060 0.488 35 V N 2.497 122.410 119.914 -0.001 0.000 0.634 35 V HA -0.549 nan 4.120 nan 0.000 0.092 35 V C 0.547 176.645 176.094 0.006 0.000 1.477 35 V CA 2.613 64.917 62.300 0.006 0.000 3.275 35 V CB -0.588 31.245 31.823 0.017 0.000 0.536 35 V HN 0.177 8.366 8.190 -0.002 0.000 0.542 36 I N -1.724 118.854 120.570 0.014 0.000 3.141 36 I HA -0.271 nan 4.170 nan 0.000 0.295 36 I C -1.230 174.888 176.117 0.001 0.000 1.252 36 I CA 0.850 62.162 61.300 0.020 0.000 1.406 36 I CB 0.539 38.564 38.000 0.043 0.000 1.333 36 I HN 0.028 8.215 8.210 0.018 0.033 0.594 37 D N 0.245 120.645 120.400 0.000 0.000 3.924 37 D HA -0.000 nan 4.640 nan 0.000 0.371 37 D C -0.515 175.776 176.300 -0.015 0.000 1.595 37 D CA -0.534 53.459 54.000 -0.010 0.000 0.920 37 D CB 1.131 41.922 40.800 -0.014 0.000 1.494 37 D HN -0.481 7.893 8.370 0.005 0.000 0.574 38 A N 0.602 123.409 122.820 -0.022 0.000 5.301 38 A HA -0.507 nan 4.320 nan 0.000 0.429 38 A C 1.118 178.682 177.584 -0.033 0.000 1.528 38 A CA 2.342 54.361 52.037 -0.030 0.000 1.076 38 A CB -1.084 17.894 19.000 -0.037 0.000 1.547 38 A HN 0.389 8.527 8.150 -0.020 0.000 0.507 39 E N 0.593 120.762 120.200 -0.052 0.000 2.358 39 E HA -0.522 nan 4.350 nan 0.000 0.250 39 E C 1.928 178.521 176.600 -0.013 0.000 0.987 39 E CA 2.870 59.233 56.400 -0.061 0.000 1.029 39 E CB -0.625 28.991 29.700 -0.141 0.000 0.979 39 E HN 0.211 8.533 8.360 -0.063 0.000 0.533 40 L N -1.021 120.217 121.223 0.024 0.000 1.976 40 L HA -0.392 nan 4.340 nan 0.000 0.223 40 L C 2.330 179.239 176.870 0.066 0.000 1.081 40 L CA 3.088 57.987 54.840 0.099 0.000 0.784 40 L CB -1.214 40.926 42.059 0.136 0.000 0.896 40 L HN 0.205 8.434 8.230 -0.003 0.000 0.438 41 T N 0.317 114.892 114.554 0.034 0.000 2.570 41 T HA -0.362 nan 4.350 nan 0.000 0.266 41 T C 2.691 177.388 174.700 -0.006 0.000 1.071 41 T CA 3.992 66.100 62.100 0.013 0.000 1.172 41 T CB -0.431 68.432 68.868 -0.007 0.000 0.864 41 T HN -0.525 7.730 8.240 0.025 0.000 0.421 42 I N -0.945 119.612 120.570 -0.021 0.000 2.118 42 I HA -0.410 nan 4.170 nan 0.000 0.241 42 I C 0.956 177.044 176.117 -0.049 0.000 1.070 42 I CA 3.490 64.765 61.300 -0.042 0.000 1.327 42 I CB -0.676 37.293 38.000 -0.052 0.000 1.034 42 I HN -0.483 7.716 8.210 -0.019 0.000 0.405 43 V N -1.333 118.563 119.914 -0.031 0.000 3.330 43 V HA -0.240 nan 4.120 nan 0.000 0.273 43 V C 0.555 176.637 176.094 -0.020 0.000 1.179 43 V CA 2.654 64.933 62.300 -0.034 0.000 1.174 43 V CB -1.042 30.784 31.823 0.005 0.000 0.794 43 V HN -0.203 7.978 8.190 -0.015 0.000 0.527 44 L N -2.594 118.625 121.223 -0.008 0.000 2.577 44 L HA 0.190 nan 4.340 nan 0.000 0.225 44 L C 1.098 177.928 176.870 -0.066 0.000 1.053 44 L CA 1.962 56.801 54.840 -0.002 0.000 0.866 44 L CB 1.441 43.555 42.059 0.092 0.000 1.132 44 L HN 0.119 8.124 8.230 -0.005 0.222 0.486 45 S N 2.168 117.825 115.700 -0.070 0.000 2.335 45 S HA -0.256 nan 4.470 nan 0.000 0.216 45 S C 1.798 176.337 174.600 -0.102 0.000 1.032 45 S CA 4.261 62.404 58.200 -0.095 0.000 1.000 45 S CB -0.502 62.652 63.200 -0.077 0.000 0.928 45 S HN 0.186 8.348 8.310 -0.050 0.117 0.434 46 S N 1.293 116.929 115.700 -0.107 0.000 2.584 46 S HA -0.209 nan 4.470 nan 0.000 0.240 46 S C 1.037 175.549 174.600 -0.148 0.000 0.975 46 S CA 3.322 61.444 58.200 -0.130 0.000 0.949 46 S CB -0.629 62.477 63.200 -0.157 0.000 0.761 46 S HN 0.234 8.484 8.310 -0.100 0.000 0.536 47 I N -0.766 119.725 120.570 -0.132 0.000 3.172 47 I HA 0.003 nan 4.170 nan 0.000 0.278 47 I C 1.032 177.129 176.117 -0.032 0.000 1.174 47 I CA 0.125 61.350 61.300 -0.126 0.000 1.445 47 I CB -0.460 37.397 38.000 -0.238 0.000 1.175 47 I HN -0.008 7.976 8.210 -0.124 0.152 0.447 48 S N 2.498 118.135 115.700 -0.106 0.000 2.351 48 S HA -0.293 nan 4.470 nan 0.000 0.220 48 S C 2.113 176.772 174.600 0.098 0.000 1.035 48 S CA 3.958 62.058 58.200 -0.166 0.000 1.031 48 S CB -0.626 62.441 63.200 -0.222 0.000 0.928 48 S HN 0.129 8.149 8.310 -0.137 0.208 0.433 49 L N -0.732 120.501 121.223 0.017 0.000 2.013 49 L HA -0.329 nan 4.340 nan 0.000 0.212 49 L C 1.649 178.530 176.870 0.019 0.000 1.073 49 L CA 3.199 58.039 54.840 -0.001 0.000 0.753 49 L CB -1.117 40.911 42.059 -0.052 0.000 0.890 49 L HN 0.114 8.322 8.230 -0.037 0.000 0.432 50 A N -0.961 121.866 122.820 0.011 0.000 1.908 50 A HA -0.352 nan 4.320 nan 0.000 0.218 50 A C 2.361 180.037 177.584 0.154 0.000 1.181 50 A CA 3.087 55.151 52.037 0.044 0.000 0.627 50 A CB -1.153 17.847 19.000 -0.001 0.000 0.818 50 A HN -0.404 7.733 8.150 -0.022 0.000 0.445 51 C N -2.761 116.689 119.300 0.250 0.000 2.432 51 C HA -0.295 nan 4.460 nan 0.000 0.280 51 C C 2.229 177.350 174.990 0.219 0.000 1.353 51 C CA 3.467 62.711 59.018 0.375 0.000 1.766 51 C CB -1.788 26.323 27.740 0.619 0.000 1.924 51 C HN -0.194 8.080 8.230 0.229 0.093 0.509 52 K N -0.097 120.384 120.400 0.134 0.000 2.103 52 K HA -0.349 nan 4.320 nan 0.000 0.204 52 K C 2.363 178.915 176.600 -0.080 0.000 1.052 52 K CA 3.206 59.467 56.287 -0.044 0.000 0.945 52 K CB -0.391 32.018 32.500 -0.151 0.000 0.722 52 K HN -0.300 7.950 8.250 0.162 0.097 0.443 53 Q N -0.810 118.966 119.800 -0.040 0.000 2.224 53 Q HA -0.217 nan 4.340 nan 0.000 0.203 53 Q C 2.042 178.012 176.000 -0.050 0.000 0.970 53 Q CA 2.695 58.472 55.803 -0.043 0.000 0.865 53 Q CB -0.033 28.694 28.738 -0.019 0.000 0.922 53 Q HN -0.404 7.847 8.270 -0.001 0.018 0.445 54 I N -1.420 119.117 120.570 -0.056 0.000 2.339 54 I HA -0.264 nan 4.170 nan 0.000 0.245 54 I C 1.539 177.467 176.117 -0.314 0.000 1.096 54 I CA 2.342 63.586 61.300 -0.093 0.000 1.408 54 I CB 0.333 38.358 38.000 0.041 0.000 1.092 54 I HN -0.486 7.690 8.210 -0.015 0.024 0.423 55 A N -0.171 122.304 122.820 -0.576 0.000 1.915 55 A HA -0.453 nan 4.320 nan 0.000 0.220 55 A C 1.676 179.091 177.584 -0.283 0.000 1.198 55 A CA 3.737 55.363 52.037 -0.684 0.000 0.647 55 A CB -1.015 17.698 19.000 -0.478 0.000 0.825 55 A HN -0.276 7.591 8.150 -0.472 0.000 0.456 56 S N -1.998 113.595 115.700 -0.178 0.000 2.402 56 S HA -0.354 nan 4.470 nan 0.000 0.233 56 S C 2.077 176.635 174.600 -0.070 0.000 1.030 56 S CA 3.212 61.352 58.200 -0.099 0.000 1.003 56 S CB -0.427 62.727 63.200 -0.077 0.000 0.813 56 S HN -0.461 7.747 8.310 -0.176 -0.004 0.477 57 L N -1.050 120.131 121.223 -0.071 0.000 2.141 57 L HA -0.232 nan 4.340 nan 0.000 0.209 57 L C 1.594 178.457 176.870 -0.011 0.000 1.094 57 L CA 2.436 57.259 54.840 -0.027 0.000 0.763 57 L CB -0.217 41.838 42.059 -0.006 0.000 0.908 57 L HN -0.120 7.916 8.230 -0.099 0.134 0.437 58 V N -0.747 119.153 119.914 -0.024 0.000 2.229 58 V HA -0.395 nan 4.120 nan 0.000 0.243 58 V C 1.818 177.923 176.094 0.018 0.000 1.042 58 V CA 3.482 65.800 62.300 0.031 0.000 1.000 58 V CB -0.281 31.599 31.823 0.094 0.000 0.637 58 V HN -0.418 7.608 8.190 -0.084 0.114 0.446 59 Q N -0.859 118.937 119.800 -0.007 0.000 2.368 59 Q HA -0.319 nan 4.340 nan 0.000 0.210 59 Q C -0.301 175.697 176.000 -0.003 0.000 0.982 59 Q CA 1.950 57.751 55.803 -0.003 0.000 0.884 59 Q CB 0.389 29.115 28.738 -0.020 0.000 0.933 59 Q HN -0.158 8.089 8.270 -0.039 0.000 0.460 60 R N -4.754 115.742 120.500 -0.006 0.000 1.449 60 R HA -0.296 nan 4.340 nan 0.000 0.412 60 R C -1.618 174.677 176.300 -0.009 0.000 1.264 60 R CA -0.135 55.964 56.100 -0.003 0.000 0.878 60 R CB -1.099 29.203 30.300 0.005 0.000 2.861 60 R HN -0.412 7.716 8.270 -0.010 0.136 0.500 83 L N -3.915 117.328 121.223 0.034 0.000 2.742 83 L HA 0.432 nan 4.340 nan 0.000 0.317 83 L C -1.719 175.181 176.870 0.050 0.000 1.306 83 L CA -0.030 54.835 54.840 0.041 0.000 0.692 83 L CB 1.676 43.759 42.059 0.041 0.000 1.065 83 L HN -0.039 8.212 8.230 0.034 0.000 0.538 84 D N 1.101 121.526 120.400 0.042 0.000 2.648 84 D HA -0.086 nan 4.640 nan 0.000 0.261 84 D C 1.623 177.952 176.300 0.048 0.000 1.261 84 D CA 1.147 55.171 54.000 0.039 0.000 1.011 84 D CB 0.501 41.315 40.800 0.023 0.000 1.092 84 D HN -0.087 8.304 8.370 0.035 0.000 0.417 85 V N 2.108 122.047 119.914 0.041 0.000 2.250 85 V HA -0.413 nan 4.120 nan 0.000 0.253 85 V C 2.339 178.472 176.094 0.065 0.000 1.065 85 V CA 3.750 66.079 62.300 0.048 0.000 1.039 85 V CB -0.813 31.033 31.823 0.039 0.000 0.647 85 V HN 0.158 8.368 8.190 0.034 0.000 0.446 86 V N -0.583 119.366 119.914 0.058 0.000 2.233 86 V HA -0.428 nan 4.120 nan 0.000 0.252 86 V C 2.280 178.430 176.094 0.095 0.000 1.063 86 V CA 3.912 66.250 62.300 0.064 0.000 1.032 86 V CB -0.986 30.866 31.823 0.049 0.000 0.645 86 V HN 0.080 8.296 8.190 0.049 0.004 0.446 87 S N -1.665 114.099 115.700 0.108 0.000 2.441 87 S HA -0.378 nan 4.470 nan 0.000 0.242 87 S C 2.370 177.116 174.600 0.243 0.000 1.018 87 S CA 3.433 61.734 58.200 0.168 0.000 0.988 87 S CB -0.858 62.441 63.200 0.165 0.000 0.778 87 S HN 0.102 8.366 8.310 0.088 0.099 0.498 88 N N 1.310 120.125 118.700 0.191 0.000 2.220 88 N HA -0.156 nan 4.740 nan 0.000 0.182 88 N C 1.534 177.195 175.510 0.252 0.000 1.023 88 N CA 2.937 56.129 53.050 0.237 0.000 0.856 88 N CB 0.314 38.888 38.487 0.144 0.000 0.997 88 N HN 0.345 8.633 8.380 0.137 0.175 0.429 89 E N 1.122 121.414 120.200 0.154 0.000 2.118 89 E HA -0.340 nan 4.350 nan 0.000 0.195 89 E C 2.431 179.083 176.600 0.087 0.000 0.992 89 E CA 3.073 59.536 56.400 0.104 0.000 0.804 89 E CB -0.154 29.586 29.700 0.066 0.000 0.741 89 E HN -0.368 8.069 8.360 0.128 0.000 0.458 90 V N -0.742 119.238 119.914 0.111 0.000 2.407 90 V HA -0.354 nan 4.120 nan 0.000 0.248 90 V C 1.471 177.603 176.094 0.063 0.000 1.055 90 V CA 4.267 66.613 62.300 0.076 0.000 1.049 90 V CB -0.881 31.004 31.823 0.103 0.000 0.662 90 V HN 0.003 8.261 8.190 0.132 0.011 0.455 91 F N 0.028 119.949 119.950 -0.047 0.000 2.084 91 F HA -0.423 nan 4.527 nan 0.000 0.296 91 F C 0.917 176.613 175.800 -0.174 0.000 1.111 91 F CA 3.282 61.163 58.000 -0.198 0.000 1.224 91 F CB 0.365 39.211 39.000 -0.257 0.000 0.991 91 F HN -0.889 7.498 8.300 0.311 0.099 0.471 92 S N -0.841 114.785 115.700 -0.123 0.000 2.359 92 S HA -0.501 nan 4.470 nan 0.000 0.223 92 S C 2.423 176.846 174.600 -0.294 0.000 1.039 92 S CA 3.833 61.882 58.200 -0.252 0.000 1.042 92 S CB -0.499 62.681 63.200 -0.032 0.000 0.915 92 S HN 0.041 8.455 8.310 0.174 0.000 0.439 93 S N 3.331 118.927 115.700 -0.175 0.000 2.392 93 S HA -0.355 nan 4.470 nan 0.000 0.225 93 S C 2.111 176.572 174.600 -0.230 0.000 1.041 93 S CA 3.506 61.610 58.200 -0.161 0.000 1.100 93 S CB 0.053 63.194 63.200 -0.098 0.000 1.029 93 S HN -0.440 7.808 8.310 -0.102 0.000 0.424 94 C N -2.095 117.059 119.300 -0.244 0.000 2.484 94 C HA -0.094 nan 4.460 nan 0.000 0.305 94 C C -0.022 174.756 174.990 -0.353 0.000 1.506 94 C CA 1.098 59.962 59.018 -0.257 0.000 1.627 94 C CB -2.801 24.820 27.740 -0.198 0.000 1.530 94 C HN -0.366 7.736 8.230 -0.213 0.000 0.609 95 L N -2.680 118.288 121.223 -0.425 0.000 2.885 95 L HA 0.159 nan 4.340 nan 0.000 0.251 95 L C 1.297 177.964 176.870 -0.337 0.000 1.071 95 L CA 0.830 55.410 54.840 -0.433 0.000 0.956 95 L CB 0.902 42.560 42.059 -0.668 0.000 1.483 95 L HN -0.100 7.648 8.230 -0.432 0.223 0.525 96 R N 1.197 121.503 120.500 -0.323 0.000 2.134 96 R HA -0.382 nan 4.340 nan 0.000 0.248 96 R C 1.881 177.863 176.300 -0.531 0.000 1.143 96 R CA 3.653 59.552 56.100 -0.336 0.000 0.957 96 R CB -0.315 29.830 30.300 -0.257 0.000 0.867 96 R HN -0.046 7.932 8.270 -0.322 0.099 0.441 97 S N -2.102 113.327 115.700 -0.450 0.000 2.767 97 S HA 0.065 nan 4.470 nan 0.000 0.253 97 S C -1.112 173.295 174.600 -0.322 0.000 1.082 97 S CA 1.141 59.045 58.200 -0.494 0.000 1.148 97 S CB -0.277 62.723 63.200 -0.333 0.000 0.808 97 S HN 0.076 8.182 8.310 -0.340 0.000 0.466 98 S N 0.712 116.241 115.700 -0.284 0.000 2.128 98 S HA 0.178 nan 4.470 nan 0.000 0.157 98 S C -0.016 174.517 174.600 -0.112 0.000 1.650 98 S CA -0.308 57.793 58.200 -0.165 0.000 1.269 98 S CB 0.915 64.026 63.200 -0.148 0.000 1.227 98 S HN -0.224 7.782 8.310 -0.328 0.108 0.405 99 G N 2.134 110.893 108.800 -0.068 0.000 3.297 99 G HA2 -0.132 nan 3.960 nan 0.000 0.225 99 G HA3 -0.132 nan 3.960 nan 0.000 0.225 99 G C -0.616 174.311 174.900 0.044 0.000 1.171 99 G CA 0.566 45.701 45.100 0.060 0.000 1.652 99 G HN 0.248 8.483 8.290 -0.091 0.000 0.564 100 R N -4.536 115.970 120.500 0.010 0.000 2.543 100 R HA 0.195 nan 4.340 nan 0.000 0.323 100 R C -0.980 175.371 176.300 0.085 0.000 1.002 100 R CA -0.941 55.158 56.100 -0.001 0.000 1.106 100 R CB 0.643 30.900 30.300 -0.071 0.000 1.280 100 R HN -0.105 8.088 8.270 -0.002 0.076 0.549 101 T N -0.344 114.263 114.554 0.089 0.000 2.900 101 T HA 0.431 nan 4.350 nan 0.000 0.295 101 T C -1.363 173.399 174.700 0.103 0.000 1.044 101 T CA -1.595 60.580 62.100 0.125 0.000 0.995 101 T CB 3.164 72.096 68.868 0.108 0.000 1.072 101 T HN -0.736 7.481 8.240 0.059 0.058 0.473 102 G N 4.286 113.154 108.800 0.114 0.000 3.134 102 G HA2 0.529 nan 3.960 nan 0.000 0.158 102 G HA3 0.529 nan 3.960 nan 0.000 0.158 102 G C -0.793 174.162 174.900 0.091 0.000 1.334 102 G CA -1.348 43.809 45.100 0.095 0.000 1.001 102 G HN -0.088 8.282 8.290 0.135 0.000 0.600 103 I N -0.683 119.936 120.570 0.082 0.000 2.638 103 I HA 0.121 nan 4.170 nan 0.000 0.286 103 I C -0.751 175.423 176.117 0.094 0.000 1.088 103 I CA -0.503 60.845 61.300 0.080 0.000 1.397 103 I CB 0.370 38.403 38.000 0.056 0.000 1.414 103 I HN -0.440 7.816 8.210 0.077 0.000 0.566 104 I N -0.909 119.722 120.570 0.103 0.000 2.534 104 I HA 0.164 nan 4.170 nan 0.000 0.286 104 I C -1.875 174.276 176.117 0.057 0.000 1.094 104 I CA -1.322 60.037 61.300 0.098 0.000 1.055 104 I CB 2.629 40.715 38.000 0.142 0.000 1.225 104 I HN -0.069 8.206 8.210 0.108 0.000 0.435 105 A N 8.111 130.948 122.820 0.030 0.000 2.475 105 A HA 0.023 nan 4.320 nan 0.000 0.293 105 A C -0.702 176.771 177.584 -0.185 0.000 1.252 105 A CA 0.023 52.039 52.037 -0.034 0.000 0.920 105 A CB -0.434 18.577 19.000 0.019 0.000 1.125 105 A HN 0.175 8.361 8.150 0.061 0.000 0.528 106 S N 3.377 118.980 115.700 -0.161 0.000 2.722 106 S HA 0.366 nan 4.470 nan 0.000 0.292 106 S C -0.675 173.763 174.600 -0.271 0.000 1.135 106 S CA -1.029 57.025 58.200 -0.243 0.000 1.003 106 S CB 2.056 65.172 63.200 -0.140 0.000 1.067 106 S HN -0.215 8.053 8.310 -0.070 0.000 0.546 107 E N 2.457 122.484 120.200 -0.289 0.000 2.696 107 E HA -0.376 nan 4.350 nan 0.000 0.270 107 E C 0.343 176.881 176.600 -0.104 0.000 0.958 107 E CA 1.848 58.124 56.400 -0.207 0.000 0.964 107 E CB 0.354 29.942 29.700 -0.187 0.000 0.948 107 E HN -0.226 7.951 8.360 -0.305 0.000 0.472 108 E N 0.742 120.909 120.200 -0.056 0.000 3.502 108 E HA -0.409 nan 4.350 nan 0.000 0.283 108 E C -0.949 175.662 176.600 0.018 0.000 0.748 108 E CA 1.529 57.926 56.400 -0.006 0.000 0.920 108 E CB -0.106 29.588 29.700 -0.010 0.000 1.475 108 E HN 0.424 8.745 8.360 -0.064 0.000 0.459 109 E N -0.873 119.324 120.200 -0.005 0.000 2.413 109 E HA -0.159 nan 4.350 nan 0.000 0.263 109 E C -0.319 176.299 176.600 0.030 0.000 1.015 109 E CA 0.054 56.461 56.400 0.012 0.000 0.916 109 E CB 0.738 30.438 29.700 0.000 0.000 0.947 109 E HN -0.750 7.367 8.360 -0.045 0.217 0.440 110 D N 3.323 123.743 120.400 0.034 0.000 2.194 110 D HA -0.069 nan 4.640 nan 0.000 0.204 110 D C -1.285 175.030 176.300 0.026 0.000 0.964 110 D CA 1.003 55.026 54.000 0.038 0.000 0.846 110 D CB 0.086 40.907 40.800 0.035 0.000 0.962 110 D HN 0.243 8.632 8.370 0.032 0.000 0.490 111 V N -2.100 117.825 119.914 0.018 0.000 2.915 111 V HA 0.125 nan 4.120 nan 0.000 0.282 111 V C -2.388 173.714 176.094 0.014 0.000 1.445 111 V CA -2.433 59.871 62.300 0.007 0.000 0.953 111 V CB 2.317 34.134 31.823 -0.010 0.000 1.140 111 V HN -0.615 7.588 8.190 0.022 0.000 0.440 112 P HA 0.107 nan 4.420 nan 0.000 0.263 112 P C -2.213 175.106 177.300 0.032 0.000 1.195 112 P CA -0.043 63.079 63.100 0.036 0.000 0.762 112 P CB 0.392 32.117 31.700 0.043 0.000 0.799 113 V N 2.507 122.449 119.914 0.047 0.000 2.532 113 V HA 0.154 nan 4.120 nan 0.000 0.295 113 V C -1.298 174.824 176.094 0.047 0.000 1.041 113 V CA -1.921 60.403 62.300 0.040 0.000 0.926 113 V CB 2.279 34.128 31.823 0.043 0.000 0.992 113 V HN 0.016 8.244 8.190 0.063 0.000 0.457 114 A N 6.881 129.724 122.820 0.039 0.000 2.302 114 A HA 0.331 nan 4.320 nan 0.000 0.285 114 A C -0.266 177.352 177.584 0.057 0.000 1.105 114 A CA -0.503 51.561 52.037 0.046 0.000 0.816 114 A CB 0.947 19.967 19.000 0.034 0.000 1.067 114 A HN 0.028 8.196 8.150 0.029 0.000 0.489 115 V N -2.400 117.563 119.914 0.082 0.000 2.174 115 V HA 0.191 nan 4.120 nan 0.000 0.259 115 V C -0.441 175.761 176.094 0.181 0.000 1.261 115 V CA -2.410 59.974 62.300 0.139 0.000 1.137 115 V CB -2.520 29.393 31.823 0.150 0.000 1.290 115 V HN 0.340 8.579 8.190 0.082 0.000 0.486 116 E N 3.604 123.850 120.200 0.076 0.000 2.499 116 E HA -0.574 nan 4.350 nan 0.000 0.247 116 E C -0.891 175.610 176.600 -0.165 0.000 1.257 116 E CA 1.003 57.386 56.400 -0.029 0.000 0.717 116 E CB -0.325 29.365 29.700 -0.017 0.000 1.264 116 E HN -0.004 8.396 8.360 0.066 0.000 0.407 117 E N -3.760 116.370 120.200 -0.117 0.000 9.124 117 E HA -0.361 nan 4.350 nan 0.000 0.465 117 E C 0.452 176.852 176.600 -0.333 0.000 1.360 117 E CA 1.029 57.338 56.400 -0.152 0.000 2.361 117 E CB 0.180 29.806 29.700 -0.122 0.000 1.026 117 E HN -0.092 8.197 8.360 -0.033 0.051 0.374 118 S N -1.376 114.187 115.700 -0.228 0.000 1.707 118 S HA -0.355 nan 4.470 nan 0.000 0.235 118 S C -0.002 174.534 174.600 -0.107 0.000 0.875 118 S CA 3.165 61.218 58.200 -0.244 0.000 1.437 118 S CB -0.481 62.460 63.200 -0.431 0.000 1.819 118 S HN 0.646 8.875 8.310 -0.135 0.000 0.531 119 Y N 2.118 122.406 120.300 -0.021 0.000 2.735 119 Y HA 0.095 nan 4.550 nan 0.000 0.354 119 Y C -0.810 175.081 175.900 -0.017 0.000 1.288 119 Y CA -3.274 54.811 58.100 -0.025 0.000 1.836 119 Y CB -2.365 36.076 38.460 -0.031 0.000 1.920 119 Y HN -0.445 7.456 8.280 -0.459 0.103 0.438 120 S N 4.675 120.425 115.700 0.084 0.000 3.024 120 S HA -0.092 nan 4.470 nan 0.000 0.316 120 S C 0.070 174.703 174.600 0.055 0.000 1.197 120 S CA 0.366 58.595 58.200 0.048 0.000 1.097 120 S CB -1.012 62.197 63.200 0.016 0.000 1.471 120 S HN -0.258 8.026 8.310 0.066 0.065 0.543 121 G N 3.379 112.225 108.800 0.076 0.000 2.716 121 G HA2 -0.031 nan 3.960 nan 0.000 0.296 121 G HA3 -0.031 nan 3.960 nan 0.000 0.296 121 G C -1.217 173.747 174.900 0.106 0.000 0.811 121 G CA -0.680 44.468 45.100 0.081 0.000 1.758 121 G HN -0.129 8.196 8.290 0.086 0.016 0.512 122 N N 6.221 124.976 118.700 0.092 0.000 3.034 122 N HA 0.043 nan 4.740 nan 0.000 0.265 122 N C -1.783 173.944 175.510 0.362 0.000 1.166 122 N CA 0.177 53.319 53.050 0.153 0.000 1.081 122 N CB -0.023 38.518 38.487 0.090 0.000 1.378 122 N HN -0.327 8.076 8.380 0.038 0.000 0.520 123 Y N -1.004 119.336 120.300 0.066 0.000 2.630 123 Y HA -0.053 nan 4.550 nan 0.000 0.362 123 Y C -2.280 173.678 175.900 0.096 0.000 1.278 123 Y CA -0.190 57.960 58.100 0.083 0.000 1.459 123 Y CB 2.560 41.066 38.460 0.076 0.000 1.375 123 Y HN -0.338 8.074 8.280 0.279 0.035 0.518 124 I N 1.777 122.449 120.570 0.170 0.000 2.499 124 I HA 0.599 nan 4.170 nan 0.000 0.288 124 I C -2.090 174.083 176.117 0.093 0.000 1.048 124 I CA -1.324 60.061 61.300 0.142 0.000 1.062 124 I CB 3.277 41.359 38.000 0.137 0.000 1.238 124 I HN 0.731 8.996 8.210 0.092 0.000 0.426 125 V N 1.994 121.977 119.914 0.115 0.000 2.555 125 V HA 0.736 nan 4.120 nan 0.000 0.302 125 V C -1.452 174.692 176.094 0.084 0.000 1.038 125 V CA -2.836 59.529 62.300 0.108 0.000 0.887 125 V CB 1.773 33.757 31.823 0.269 0.000 0.991 125 V HN -0.144 8.137 8.190 0.152 0.000 0.434 126 V N 0.390 120.281 119.914 -0.039 0.000 2.427 126 V HA 0.614 nan 4.120 nan 0.000 0.286 126 V C -2.029 174.101 176.094 0.060 0.000 1.034 126 V CA -2.731 59.544 62.300 -0.041 0.000 0.893 126 V CB 0.773 32.528 31.823 -0.114 0.000 0.982 126 V HN 0.262 8.378 8.190 -0.123 0.000 0.452 127 F N 6.239 126.026 119.950 -0.271 0.000 2.467 127 F HA 0.641 nan 4.527 nan 0.000 0.336 127 F C -2.463 173.139 175.800 -0.330 0.000 1.123 127 F CA -1.955 55.797 58.000 -0.414 0.000 0.964 127 F CB 3.352 41.585 39.000 -1.278 0.000 1.136 127 F HN -0.358 7.898 8.300 -0.074 0.000 0.447 128 D N 8.150 128.087 120.400 -0.772 0.000 2.461 128 D HA 0.591 nan 4.640 nan 0.000 0.240 128 D C -1.799 174.076 176.300 -0.708 0.000 1.094 128 D CA -3.526 50.140 54.000 -0.556 0.000 0.868 128 D CB 2.237 42.864 40.800 -0.288 0.000 1.062 128 D HN 0.623 8.502 8.370 -0.819 0.000 0.530 129 P HA -0.121 nan 4.420 nan 0.000 0.199 129 P C -1.402 175.813 177.300 -0.141 0.000 1.085 129 P CA 1.359 64.283 63.100 -0.293 0.000 0.924 129 P CB 0.420 32.062 31.700 -0.098 0.000 0.736 130 L N -3.558 117.616 121.223 -0.082 0.000 2.325 130 L HA 0.084 nan 4.340 nan 0.000 0.281 130 L C -0.349 176.474 176.870 -0.079 0.000 1.004 130 L CA -2.007 52.803 54.840 -0.050 0.000 0.823 130 L CB 1.417 43.486 42.059 0.017 0.000 1.236 130 L HN -0.700 7.677 8.230 -0.086 -0.199 0.415 131 D N 3.308 123.650 120.400 -0.097 0.000 1.685 131 D HA -0.078 nan 4.640 nan 0.000 0.313 131 D C 0.868 177.134 176.300 -0.056 0.000 1.065 131 D CA 0.543 54.491 54.000 -0.086 0.000 0.879 131 D CB 0.188 40.931 40.800 -0.096 0.000 1.370 131 D HN -0.436 7.863 8.370 -0.120 0.000 0.483 132 G N -0.716 108.056 108.800 -0.046 0.000 2.554 132 G HA2 -0.337 nan 3.960 nan 0.000 0.302 132 G HA3 -0.337 nan 3.960 nan 0.000 0.302 132 G C -0.003 174.891 174.900 -0.010 0.000 0.537 132 G CA 0.854 45.942 45.100 -0.020 0.000 1.710 132 G HN 0.138 8.396 8.290 -0.054 0.000 0.372 133 S N 3.176 118.868 115.700 -0.013 0.000 2.986 133 S HA -0.278 nan 4.470 nan 0.000 0.334 133 S C -0.180 174.425 174.600 0.009 0.000 0.946 133 S CA 1.485 59.682 58.200 -0.006 0.000 1.968 133 S CB -0.753 62.439 63.200 -0.014 0.000 1.320 133 S HN -0.313 7.982 8.310 -0.024 0.000 0.662 134 S N 4.342 120.049 115.700 0.012 0.000 6.297 134 S HA -0.090 nan 4.470 nan 0.000 0.089 134 S C 1.625 176.237 174.600 0.019 0.000 1.226 134 S CA 1.042 59.253 58.200 0.019 0.000 1.326 134 S CB -0.030 63.186 63.200 0.027 0.000 1.661 134 S HN 0.368 8.661 8.310 0.009 0.022 0.504 135 N N 4.118 122.827 118.700 0.015 0.000 2.091 135 N HA -0.344 nan 4.740 nan 0.000 0.193 135 N C 1.481 177.005 175.510 0.024 0.000 1.021 135 N CA 3.089 56.148 53.050 0.015 0.000 0.862 135 N CB -1.016 37.473 38.487 0.004 0.000 1.018 135 N HN -0.281 8.106 8.380 0.011 0.000 0.429 136 I N -4.367 116.219 120.570 0.028 0.000 2.290 136 I HA -0.421 nan 4.170 nan 0.000 0.253 136 I C 0.423 176.559 176.117 0.032 0.000 1.112 136 I CA 2.825 64.147 61.300 0.037 0.000 1.377 136 I CB -0.555 37.467 38.000 0.037 0.000 1.060 136 I HN -0.028 8.175 8.210 0.023 0.021 0.428 137 D N -1.778 118.637 120.400 0.026 0.000 2.423 137 D HA 0.066 nan 4.640 nan 0.000 0.208 137 D C 0.789 177.102 176.300 0.023 0.000 1.068 137 D CA 0.339 54.353 54.000 0.023 0.000 0.860 137 D CB 0.370 41.183 40.800 0.021 0.000 0.992 137 D HN -0.283 8.070 8.370 0.024 0.031 0.504 138 A N -0.645 122.190 122.820 0.023 0.000 2.178 138 A HA 0.006 nan 4.320 nan 0.000 0.211 138 A C -0.249 177.349 177.584 0.023 0.000 1.157 138 A CA -0.109 51.942 52.037 0.023 0.000 0.780 138 A CB 0.229 19.242 19.000 0.023 0.000 0.828 138 A HN -0.118 7.863 8.150 0.024 0.183 0.476 139 A N -3.118 119.717 122.820 0.025 0.000 1.726 139 A HA -0.271 nan 4.320 nan 0.000 0.224 139 A C -1.604 175.995 177.584 0.025 0.000 1.317 139 A CA 0.561 52.614 52.037 0.027 0.000 0.685 139 A CB -0.895 18.119 19.000 0.024 0.000 1.175 139 A HN -0.328 7.782 8.150 0.027 0.056 0.230 140 V N 0.729 120.660 119.914 0.027 0.000 3.218 140 V HA 0.176 nan 4.120 nan 0.000 0.266 140 V C -1.805 174.301 176.094 0.020 0.000 1.831 140 V CA -1.457 60.855 62.300 0.020 0.000 0.997 140 V CB 2.382 34.211 31.823 0.009 0.000 1.324 140 V HN -0.242 7.967 8.190 0.033 0.000 0.469 141 S N 2.776 118.482 115.700 0.011 0.000 2.643 141 S HA -0.082 nan 4.470 nan 0.000 0.310 141 S C -1.495 173.094 174.600 -0.018 0.000 1.253 141 S CA 1.925 60.126 58.200 0.002 0.000 1.047 141 S CB 0.298 63.488 63.200 -0.017 0.000 0.767 141 S HN 0.205 8.520 8.310 0.009 0.000 0.498 142 T N 6.279 120.817 114.554 -0.027 0.000 2.762 142 T HA 0.273 nan 4.350 nan 0.000 0.301 142 T C -2.213 172.342 174.700 -0.242 0.000 1.299 142 T CA -0.534 61.521 62.100 -0.075 0.000 1.005 142 T CB 2.874 71.743 68.868 0.001 0.000 1.377 142 T HN -0.160 8.077 8.240 -0.006 0.000 0.504 143 G N -1.022 107.571 108.800 -0.344 0.000 2.550 143 G HA2 0.486 nan 3.960 nan 0.000 0.293 143 G HA3 0.486 nan 3.960 nan 0.000 0.293 143 G C -2.901 171.728 174.900 -0.452 0.000 1.402 143 G CA 0.323 45.050 45.100 -0.622 0.000 0.784 143 G HN -0.158 7.994 8.290 -0.230 0.000 0.482 144 S N -1.069 114.403 115.700 -0.380 0.000 2.542 144 S HA 0.973 nan 4.470 nan 0.000 0.293 144 S C -1.531 173.012 174.600 -0.094 0.000 1.089 144 S CA -1.100 56.969 58.200 -0.218 0.000 0.961 144 S CB 3.267 66.409 63.200 -0.097 0.000 1.062 144 S HN 0.288 8.350 8.310 -0.414 0.000 0.483 145 I N 1.428 121.917 120.570 -0.135 0.000 2.608 145 I HA 0.935 nan 4.170 nan 0.000 0.295 145 I C -1.994 174.147 176.117 0.041 0.000 1.049 145 I CA -0.826 60.482 61.300 0.014 0.000 1.063 145 I CB 2.991 40.975 38.000 -0.026 0.000 1.248 145 I HN 0.537 8.465 8.210 -0.296 0.104 0.424 146 F N 2.465 122.424 119.950 0.016 0.000 2.764 146 F HA 0.999 nan 4.527 nan 0.000 0.347 146 F C -1.483 174.364 175.800 0.078 0.000 1.151 146 F CA -2.989 55.067 58.000 0.092 0.000 1.021 146 F CB 3.185 42.375 39.000 0.317 0.000 1.438 146 F HN 0.673 9.021 8.300 0.081 0.000 0.516 147 G N -2.541 106.309 108.800 0.084 0.000 2.768 147 G HA2 0.365 nan 3.960 nan 0.000 0.297 147 G HA3 0.365 nan 3.960 nan 0.000 0.297 147 G C -2.560 172.333 174.900 -0.012 0.000 1.430 147 G CA 0.426 45.450 45.100 -0.126 0.000 1.030 147 G HN -0.112 8.395 8.290 0.361 0.000 0.553 148 I N 3.865 124.476 120.570 0.068 0.000 2.371 148 I HA 0.463 nan 4.170 nan 0.000 0.282 148 I C -1.822 174.383 176.117 0.147 0.000 1.031 148 I CA -0.967 60.408 61.300 0.125 0.000 1.180 148 I CB 1.250 39.379 38.000 0.215 0.000 1.336 148 I HN 0.928 9.066 8.210 0.052 0.104 0.467 149 Y N 7.779 128.035 120.300 -0.074 0.000 2.341 149 Y HA 0.271 nan 4.550 nan 0.000 0.340 149 Y C -0.511 175.222 175.900 -0.279 0.000 0.997 149 Y CA -3.219 54.791 58.100 -0.150 0.000 1.149 149 Y CB 0.513 38.930 38.460 -0.071 0.000 1.171 149 Y HN 1.053 9.272 8.280 0.062 0.099 0.494 150 S N 3.883 119.418 115.700 -0.275 0.000 3.170 150 S HA 0.221 nan 4.470 nan 0.000 0.257 150 S C -1.320 173.145 174.600 -0.225 0.000 1.284 150 S CA -2.933 54.901 58.200 -0.610 0.000 0.973 150 S CB -0.438 62.282 63.200 -0.800 0.000 1.330 150 S HN -0.095 8.087 8.310 -0.213 0.000 0.493 151 P HA -0.101 nan 4.420 nan 0.000 0.140 151 P C -0.149 177.160 177.300 0.015 0.000 0.817 151 P CA 0.478 63.582 63.100 0.007 0.000 1.248 151 P CB -0.849 30.892 31.700 0.069 0.000 1.542 152 N N 0.325 119.013 118.700 -0.019 0.000 2.247 152 N HA -0.367 nan 4.740 nan 0.000 0.189 152 N C -0.022 175.500 175.510 0.021 0.000 1.009 152 N CA 1.902 54.953 53.050 0.002 0.000 0.872 152 N CB -0.209 38.265 38.487 -0.022 0.000 0.980 152 N HN -0.311 8.250 8.380 -0.053 -0.213 0.436 153 D N -0.233 120.177 120.400 0.017 0.000 2.473 153 D HA 0.130 nan 4.640 nan 0.000 0.226 153 D C -0.949 175.375 176.300 0.040 0.000 1.089 153 D CA -0.889 53.126 54.000 0.025 0.000 0.883 153 D CB -0.159 40.649 40.800 0.014 0.000 1.029 153 D HN -0.492 7.855 8.370 0.007 0.026 0.517 154 E N 3.210 123.441 120.200 0.052 0.000 2.765 154 E HA -0.369 nan 4.350 nan 0.000 0.256 154 E C -1.061 175.571 176.600 0.053 0.000 0.935 154 E CA 1.435 57.872 56.400 0.062 0.000 0.954 154 E CB 0.441 30.177 29.700 0.059 0.000 0.908 154 E HN 0.469 8.859 8.360 0.050 0.000 0.500 155 C N 3.571 122.908 119.300 0.062 0.000 3.200 155 C HA 0.074 nan 4.460 nan 0.000 0.406 155 C C -1.827 173.205 174.990 0.070 0.000 0.996 155 C CA -0.230 58.822 59.018 0.057 0.000 1.312 155 C CB -0.050 27.720 27.740 0.049 0.000 1.699 155 C HN 0.436 8.712 8.230 0.075 0.000 0.545 156 I N 1.887 122.498 120.570 0.069 0.000 3.621 156 I HA 0.243 nan 4.170 nan 0.000 0.325 156 I C -1.468 174.687 176.117 0.063 0.000 1.554 156 I CA -1.141 60.206 61.300 0.079 0.000 1.053 156 I CB 1.047 39.105 38.000 0.097 0.000 1.302 156 I HN -0.158 8.089 8.210 0.061 0.000 0.518 157 V N 0.757 120.701 119.914 0.050 0.000 2.837 157 V HA 0.044 nan 4.120 nan 0.000 0.310 157 V C 0.576 176.685 176.094 0.025 0.000 1.059 157 V CA -0.595 61.726 62.300 0.035 0.000 1.004 157 V CB 0.723 32.562 31.823 0.028 0.000 1.045 157 V HN -0.571 7.584 8.190 0.052 0.066 0.465 158 D N 2.066 122.470 120.400 0.007 0.000 2.352 158 D HA -0.051 nan 4.640 nan 0.000 0.238 158 D C -0.928 175.345 176.300 -0.045 0.000 1.286 158 D CA 1.254 55.239 54.000 -0.024 0.000 0.923 158 D CB 0.688 41.469 40.800 -0.032 0.000 1.146 158 D HN 0.063 8.438 8.370 0.009 0.000 0.471 159 S N -0.580 115.038 115.700 -0.138 0.000 2.849 159 S HA -0.026 nan 4.470 nan 0.000 0.141 159 S C -1.289 172.935 174.600 -0.627 0.000 1.109 159 S CA -0.824 57.253 58.200 -0.205 0.000 1.106 159 S CB 1.063 64.243 63.200 -0.034 0.000 1.637 159 S HN -0.056 8.146 8.310 -0.180 0.000 0.457 160 D N 3.033 123.234 120.400 -0.331 0.000 2.586 160 D HA -0.144 nan 4.640 nan 0.000 0.234 160 D C -0.324 175.827 176.300 -0.248 0.000 1.132 160 D CA 1.584 55.418 54.000 -0.278 0.000 0.860 160 D CB 0.077 40.822 40.800 -0.091 0.000 1.159 160 D HN -0.169 8.098 8.370 -0.171 0.000 0.490 161 H N 5.034 124.112 119.070 0.013 0.000 2.953 161 H HA 0.338 nan 4.556 nan 0.000 0.290 161 H C -0.837 174.497 175.328 0.010 0.000 1.113 161 H CA -0.869 55.185 56.048 0.010 0.000 1.454 161 H CB 0.557 30.323 29.762 0.007 0.000 1.525 161 H HN 0.281 8.478 8.280 -0.139 0.000 0.505 162 D N 4.558 125.031 120.400 0.123 0.000 2.412 162 D HA 0.075 nan 4.640 nan 0.000 0.276 162 D C -0.681 175.653 176.300 0.058 0.000 1.196 162 D CA -0.262 53.783 54.000 0.074 0.000 0.905 162 D CB 0.632 41.461 40.800 0.049 0.000 1.081 162 D HN 0.050 8.490 8.370 0.117 0.000 0.502 163 D N 1.097 121.529 120.400 0.053 0.000 3.172 163 D HA -0.319 nan 4.640 nan 0.000 0.196 163 D C 0.449 176.766 176.300 0.029 0.000 1.270 163 D CA 1.168 55.189 54.000 0.034 0.000 0.665 163 D CB 0.451 41.269 40.800 0.029 0.000 0.923 163 D HN 0.121 8.529 8.370 0.062 0.000 0.400 164 E N 0.397 120.616 120.200 0.031 0.000 2.402 164 E HA 0.132 nan 4.350 nan 0.000 0.261 164 E C 0.305 176.916 176.600 0.019 0.000 0.823 164 E CA 0.755 57.171 56.400 0.027 0.000 1.205 164 E CB 0.619 30.339 29.700 0.033 0.000 1.431 164 E HN 0.073 8.455 8.360 0.037 0.000 0.518 165 S N -2.454 113.256 115.700 0.017 0.000 2.815 165 S HA 0.076 nan 4.470 nan 0.000 0.296 165 S C -1.479 173.126 174.600 0.009 0.000 1.224 165 S CA -0.154 58.053 58.200 0.011 0.000 0.938 165 S CB -0.005 63.202 63.200 0.011 0.000 1.285 165 S HN -0.104 8.219 8.310 0.021 0.000 0.549 166 Q N -0.762 119.042 119.800 0.007 0.000 7.942 166 Q HA 0.016 nan 4.340 nan 0.000 0.369 166 Q C -1.557 174.444 176.000 0.003 0.000 0.942 166 Q CA 0.319 56.125 55.803 0.005 0.000 0.541 166 Q CB 0.367 29.104 28.738 -0.001 0.000 0.164 166 Q HN 0.279 8.552 8.270 0.006 0.000 0.898 167 L N 1.136 122.359 121.223 -0.000 0.000 2.286 167 L HA 0.521 nan 4.340 nan 0.000 0.265 167 L C -0.888 175.982 176.870 -0.000 0.000 1.012 167 L CA -0.668 54.172 54.840 -0.001 0.000 0.818 167 L CB 2.126 44.183 42.059 -0.003 0.000 1.337 167 L HN -0.006 8.222 8.230 -0.002 0.000 0.438 168 S N -0.033 115.667 115.700 0.000 0.000 2.558 168 S HA -0.025 nan 4.470 nan 0.000 0.217 168 S C -0.196 174.404 174.600 -0.000 0.000 0.975 168 S CA 0.920 59.121 58.200 0.001 0.000 0.912 168 S CB 0.787 63.988 63.200 0.002 0.000 0.776 168 S HN 0.201 8.511 8.310 0.000 0.000 0.526 169 A N 0.863 123.682 122.820 -0.002 0.000 2.579 169 A HA 0.192 nan 4.320 nan 0.000 0.220 169 A C -0.058 177.523 177.584 -0.005 0.000 2.352 169 A CA 0.991 53.027 52.037 -0.003 0.000 1.183 169 A CB 0.474 19.473 19.000 -0.003 0.000 1.311 169 A HN -0.163 7.897 8.150 -0.002 0.089 0.534 170 E N -1.958 118.238 120.200 -0.007 0.000 2.458 170 E HA 0.200 nan 4.350 nan 0.000 0.278 170 E C -1.749 174.842 176.600 -0.015 0.000 1.004 170 E CA -0.979 55.414 56.400 -0.011 0.000 0.823 170 E CB 1.496 31.189 29.700 -0.010 0.000 1.396 170 E HN 0.035 8.391 8.360 -0.007 0.000 0.463 171 E N 1.189 121.375 120.200 -0.022 0.000 2.458 171 E HA -0.171 nan 4.350 nan 0.000 0.264 171 E C -1.464 175.123 176.600 -0.022 0.000 1.097 171 E CA 0.930 57.312 56.400 -0.029 0.000 0.973 171 E CB 0.755 30.430 29.700 -0.042 0.000 0.963 171 E HN 0.349 8.695 8.360 -0.023 0.000 0.451 172 Q N 3.435 123.221 119.800 -0.023 0.000 2.536 172 Q HA 0.028 nan 4.340 nan 0.000 0.212 172 Q C -0.441 175.548 176.000 -0.018 0.000 0.743 172 Q CA 0.667 56.460 55.803 -0.017 0.000 0.929 172 Q CB 1.042 29.773 28.738 -0.011 0.000 1.313 172 Q HN 0.404 8.658 8.270 -0.027 0.000 0.524 173 R N 0.004 120.492 120.500 -0.020 0.000 2.486 173 R HA 0.173 nan 4.340 nan 0.000 0.286 173 R C -0.179 176.105 176.300 -0.027 0.000 0.999 173 R CA -0.749 55.341 56.100 -0.017 0.000 0.993 173 R CB 0.918 31.213 30.300 -0.008 0.000 1.084 173 R HN -0.119 8.138 8.270 -0.022 0.000 0.487 174 C N 3.624 122.915 119.300 -0.016 0.000 2.679 174 C HA 0.038 nan 4.460 nan 0.000 0.417 174 C C -0.975 174.010 174.990 -0.009 0.000 1.302 174 C CA -0.464 58.545 59.018 -0.015 0.000 1.973 174 C CB 0.196 27.935 27.740 -0.002 0.000 2.715 174 C HN 0.354 8.579 8.230 -0.009 0.000 0.628 175 V N -0.289 119.616 119.914 -0.015 0.000 2.994 175 V HA 0.329 nan 4.120 nan 0.000 0.318 175 V C 0.944 177.109 176.094 0.119 0.000 1.085 175 V CA -1.891 60.419 62.300 0.016 0.000 0.998 175 V CB 2.147 33.869 31.823 -0.169 0.000 1.063 175 V HN -0.148 8.027 8.190 -0.024 0.000 0.447 176 V N -2.817 117.257 119.914 0.266 0.000 1.620 176 V HA -0.536 nan 4.120 nan 0.000 0.025 176 V C 0.631 176.799 176.094 0.124 0.000 0.463 176 V CA 1.815 64.236 62.300 0.202 0.000 1.500 176 V CB -1.657 30.285 31.823 0.198 0.000 1.775 176 V HN 0.747 9.214 8.190 0.463 0.000 0.737 177 N N -2.100 116.661 118.700 0.101 0.000 2.887 177 N HA -0.375 nan 4.740 nan 0.000 0.219 177 N C 0.800 176.372 175.510 0.104 0.000 0.855 177 N CA 2.349 55.449 53.050 0.083 0.000 1.164 177 N CB -1.101 37.432 38.487 0.077 0.000 0.969 177 N HN 0.296 8.634 8.380 0.091 0.097 0.610 178 V N -2.754 117.238 119.914 0.131 0.000 2.357 178 V HA -0.386 nan 4.120 nan 0.000 0.257 178 V C 0.804 177.032 176.094 0.222 0.000 1.082 178 V CA 2.907 65.314 62.300 0.177 0.000 1.078 178 V CB -0.284 31.648 31.823 0.181 0.000 0.663 178 V HN 0.083 8.218 8.190 0.127 0.132 0.455 179 C N -2.240 117.145 119.300 0.141 0.000 2.592 179 C HA -0.114 nan 4.460 nan 0.000 0.408 179 C C -0.385 174.616 174.990 0.018 0.000 1.436 179 C CA -0.256 58.813 59.018 0.085 0.000 1.595 179 C CB -1.667 26.091 27.740 0.029 0.000 2.487 179 C HN -0.069 8.191 8.230 0.112 0.037 0.610 180 Q N 3.906 123.645 119.800 -0.102 0.000 2.309 180 Q HA 0.353 nan 4.340 nan 0.000 0.254 180 Q C -2.501 173.199 176.000 -0.500 0.000 0.938 180 Q CA -2.550 53.065 55.803 -0.313 0.000 0.789 180 Q CB 1.956 30.484 28.738 -0.350 0.000 1.313 180 Q HN 0.025 8.254 8.270 -0.068 0.000 0.438 181 P HA -0.091 nan 4.420 nan 0.000 0.264 181 P C 0.347 177.451 177.300 -0.327 0.000 1.173 181 P CA 0.085 63.034 63.100 -0.253 0.000 0.761 181 P CB 0.845 32.447 31.700 -0.163 0.000 0.794 182 G N 1.873 110.524 108.800 -0.249 0.000 2.485 182 G HA2 -0.473 nan 3.960 nan 0.000 0.221 182 G HA3 -0.473 nan 3.960 nan 0.000 0.221 182 G C 1.187 175.960 174.900 -0.211 0.000 1.115 182 G CA 1.975 46.936 45.100 -0.231 0.000 0.751 182 G HN 0.801 8.979 8.290 -0.187 0.000 0.567 183 D N 0.040 120.346 120.400 -0.157 0.000 2.312 183 D HA -0.051 nan 4.640 nan 0.000 0.211 183 D C 0.162 176.374 176.300 -0.147 0.000 0.964 183 D CA 1.083 55.016 54.000 -0.113 0.000 0.877 183 D CB 0.185 40.943 40.800 -0.070 0.000 0.924 183 D HN 0.138 8.385 8.370 -0.149 0.034 0.515 184 N N -1.231 117.339 118.700 -0.216 0.000 2.660 184 N HA 0.150 nan 4.740 nan 0.000 0.316 184 N C -1.940 173.388 175.510 -0.304 0.000 1.774 184 N CA -0.778 52.141 53.050 -0.219 0.000 0.946 184 N CB 0.457 38.839 38.487 -0.176 0.000 1.322 184 N HN -0.042 8.024 8.380 -0.254 0.162 0.492 185 L N -0.535 120.479 121.223 -0.347 0.000 2.372 185 L HA 0.459 nan 4.340 nan 0.000 0.273 185 L C -1.152 175.520 176.870 -0.331 0.000 0.989 185 L CA -0.509 54.148 54.840 -0.304 0.000 0.841 185 L CB 0.996 42.828 42.059 -0.378 0.000 1.225 185 L HN -0.633 7.381 8.230 -0.359 0.000 0.414 186 L N 3.771 124.904 121.223 -0.149 0.000 2.072 186 L HA 0.104 nan 4.340 nan 0.000 0.205 186 L C -0.533 176.374 176.870 0.061 0.000 1.079 186 L CA 1.183 55.995 54.840 -0.047 0.000 0.752 186 L CB -1.068 40.998 42.059 0.011 0.000 0.906 186 L HN 0.262 8.433 8.230 -0.099 0.000 0.436 187 A N -4.279 118.593 122.820 0.086 0.000 2.427 187 A HA 0.313 nan 4.320 nan 0.000 0.298 187 A C -2.619 175.029 177.584 0.106 0.000 1.036 187 A CA -0.561 51.608 52.037 0.218 0.000 0.701 187 A CB 3.114 22.276 19.000 0.269 0.000 1.250 187 A HN -0.782 7.400 8.150 0.052 0.000 0.412 188 A N 1.765 124.670 122.820 0.142 0.000 2.547 188 A HA 0.781 nan 4.320 nan 0.000 0.297 188 A C -2.031 175.366 177.584 -0.313 0.000 1.056 188 A CA -0.822 51.078 52.037 -0.227 0.000 0.688 188 A CB 2.728 21.814 19.000 0.143 0.000 1.282 188 A HN 0.230 8.602 8.150 0.370 0.000 0.400 189 G N -0.388 107.940 108.800 -0.787 0.000 2.600 189 G HA2 0.795 nan 3.960 nan 0.000 0.293 189 G HA3 0.795 nan 3.960 nan 0.000 0.293 189 G C -3.146 171.698 174.900 -0.093 0.000 1.408 189 G CA 0.438 45.358 45.100 -0.300 0.000 0.782 189 G HN -0.560 6.847 8.290 -1.472 0.000 0.482 190 Y N -4.972 115.220 120.300 -0.179 0.000 2.588 190 Y HA 1.023 nan 4.550 nan 0.000 0.343 190 Y C -2.751 172.953 175.900 -0.327 0.000 1.065 190 Y CA -3.424 54.580 58.100 -0.159 0.000 1.038 190 Y CB 2.765 41.154 38.460 -0.117 0.000 1.297 190 Y HN 0.481 8.397 8.280 -0.607 0.000 0.467 191 C N 1.955 121.126 119.300 -0.216 0.000 2.396 191 C HA 0.750 nan 4.460 nan 0.000 0.321 191 C C -2.071 172.802 174.990 -0.194 0.000 1.233 191 C CA -2.537 56.359 59.018 -0.203 0.000 1.440 191 C CB 1.801 29.643 27.740 0.171 0.000 2.110 191 C HN 0.704 8.917 8.230 -0.028 0.000 0.473 192 M N 8.363 127.873 119.600 -0.149 0.000 2.180 192 M HA 0.496 nan 4.480 nan 0.000 0.350 192 M C -2.084 174.225 176.300 0.014 0.000 1.125 192 M CA -1.225 53.976 55.300 -0.166 0.000 1.031 192 M CB 2.976 35.490 32.600 -0.144 0.000 1.623 192 M HN 0.375 8.558 8.290 -0.178 0.000 0.451 193 Y N 5.492 125.823 120.300 0.051 0.000 2.907 193 Y HA 0.357 nan 4.550 nan 0.000 0.332 193 Y C -0.855 175.066 175.900 0.035 0.000 1.211 193 Y CA -3.764 54.368 58.100 0.054 0.000 1.387 193 Y CB -2.443 36.051 38.460 0.057 0.000 1.396 193 Y HN 0.758 8.787 8.280 -0.419 0.000 0.519 194 S N 1.663 117.443 115.700 0.133 0.000 2.816 194 S HA 0.249 nan 4.470 nan 0.000 0.253 194 S C 0.402 175.049 174.600 0.079 0.000 1.055 194 S CA -1.406 56.843 58.200 0.082 0.000 1.032 194 S CB 1.644 64.876 63.200 0.053 0.000 1.270 194 S HN 0.281 8.635 8.310 0.136 0.037 0.587 195 S N 0.218 115.952 115.700 0.057 0.000 2.571 195 S HA -0.096 nan 4.470 nan 0.000 0.245 195 S C -0.075 174.557 174.600 0.052 0.000 0.976 195 S CA 1.370 59.598 58.200 0.047 0.000 0.954 195 S CB -0.036 63.185 63.200 0.035 0.000 0.756 195 S HN 0.115 8.455 8.310 0.050 0.000 0.535 196 S N -0.016 115.727 115.700 0.072 0.000 2.570 196 S HA 0.168 nan 4.470 nan 0.000 0.270 196 S C -2.335 172.342 174.600 0.127 0.000 1.149 196 S CA -0.383 57.867 58.200 0.082 0.000 0.837 196 S CB 3.384 66.627 63.200 0.071 0.000 1.124 196 S HN -0.634 7.670 8.310 0.078 0.054 0.465 197 V N 3.327 123.338 119.914 0.162 0.000 2.184 197 V HA 0.308 nan 4.120 nan 0.000 0.262 197 V C -1.081 175.195 176.094 0.303 0.000 1.209 197 V CA -0.650 61.813 62.300 0.271 0.000 1.070 197 V CB -1.138 30.851 31.823 0.276 0.000 1.244 197 V HN 0.713 8.980 8.190 0.127 0.000 0.477 198 I N 3.860 124.533 120.570 0.172 0.000 2.575 198 I HA 0.099 nan 4.170 nan 0.000 0.285 198 I C -1.719 174.461 176.117 0.105 0.000 1.085 198 I CA -0.180 61.194 61.300 0.125 0.000 1.403 198 I CB 1.054 39.041 38.000 -0.022 0.000 1.409 198 I HN -0.483 7.788 8.210 0.102 0.000 0.557 199 F N 7.577 127.519 119.950 -0.013 0.000 2.403 199 F HA 0.498 nan 4.527 nan 0.000 0.355 199 F C -1.538 174.154 175.800 -0.181 0.000 1.119 199 F CA -1.464 56.462 58.000 -0.122 0.000 1.007 199 F CB 1.800 40.610 39.000 -0.317 0.000 1.194 199 F HN -0.234 8.185 8.300 0.315 0.070 0.443 200 V N 8.794 128.281 119.914 -0.711 0.000 2.435 200 V HA 0.726 nan 4.120 nan 0.000 0.290 200 V C -2.274 173.529 176.094 -0.484 0.000 1.030 200 V CA -1.428 60.504 62.300 -0.614 0.000 0.881 200 V CB 0.823 32.093 31.823 -0.921 0.000 0.983 200 V HN 0.999 8.562 8.190 -1.044 0.000 0.445 201 L N 6.865 128.023 121.223 -0.109 0.000 2.415 201 L HA 0.745 nan 4.340 nan 0.000 0.256 201 L C -2.242 174.683 176.870 0.091 0.000 1.010 201 L CA -0.653 54.246 54.840 0.099 0.000 0.826 201 L CB 4.255 46.582 42.059 0.446 0.000 1.405 201 L HN 0.586 8.770 8.230 -0.078 0.000 0.410 202 T N 2.490 117.102 114.554 0.098 0.000 3.358 202 T HA 0.320 nan 4.350 nan 0.000 0.263 202 T C -0.053 174.715 174.700 0.114 0.000 0.998 202 T CA -0.341 61.774 62.100 0.026 0.000 1.130 202 T CB 1.184 69.946 68.868 -0.177 0.000 1.165 202 T HN 0.035 8.352 8.240 0.128 0.000 0.426 203 I N -0.245 120.445 120.570 0.200 0.000 7.249 203 I HA -0.499 nan 4.170 nan 0.000 0.127 203 I C 0.272 176.504 176.117 0.192 0.000 1.511 203 I CA 1.405 62.860 61.300 0.258 0.000 2.403 203 I CB -0.759 37.370 38.000 0.216 0.000 3.009 203 I HN -0.229 8.129 8.210 0.247 0.000 0.268 204 G N 0.247 109.148 108.800 0.169 0.000 2.852 204 G HA2 -0.174 nan 3.960 nan 0.000 0.280 204 G HA3 -0.174 nan 3.960 nan 0.000 0.280 204 G C -1.364 173.591 174.900 0.091 0.000 0.731 204 G CA 0.757 45.931 45.100 0.123 0.000 2.037 204 G HN 0.452 8.839 8.290 0.161 0.000 0.560 205 K N 0.130 120.576 120.400 0.076 0.000 1.984 205 K HA -0.030 nan 4.320 nan 0.000 0.160 205 K C -0.941 175.657 176.600 -0.003 0.000 2.589 205 K CA 0.311 56.637 56.287 0.066 0.000 1.234 205 K CB 1.326 33.908 32.500 0.137 0.000 2.858 205 K HN 0.244 8.633 8.250 0.059 -0.103 0.360 206 G N -1.516 107.250 108.800 -0.056 0.000 2.430 206 G HA2 0.210 nan 3.960 nan 0.000 0.300 206 G HA3 0.210 nan 3.960 nan 0.000 0.300 206 G C -2.731 171.982 174.900 -0.312 0.000 1.330 206 G CA 0.594 45.562 45.100 -0.221 0.000 0.813 206 G HN -0.732 7.572 8.290 0.023 0.000 0.487 207 V N -3.243 116.462 119.914 -0.348 0.000 2.368 207 V HA 0.523 nan 4.120 nan 0.000 0.266 207 V C -0.940 174.887 176.094 -0.444 0.000 1.045 207 V CA -1.927 60.197 62.300 -0.293 0.000 0.899 207 V CB -1.058 30.646 31.823 -0.198 0.000 1.006 207 V HN 0.270 8.279 8.190 -0.302 0.000 0.470 208 Y N 7.880 128.121 120.300 -0.098 0.000 2.387 208 Y HA 0.533 nan 4.550 nan 0.000 0.330 208 Y C -1.635 173.992 175.900 -0.455 0.000 1.133 208 Y CA -1.640 56.316 58.100 -0.239 0.000 1.152 208 Y CB 3.420 41.794 38.460 -0.144 0.000 1.215 208 Y HN 0.861 9.008 8.280 -0.056 0.100 0.466 209 A N 0.212 122.769 122.820 -0.437 0.000 2.359 209 A HA 0.743 nan 4.320 nan 0.000 0.303 209 A C -2.479 174.866 177.584 -0.398 0.000 1.066 209 A CA -1.396 50.412 52.037 -0.381 0.000 0.730 209 A CB 2.515 21.423 19.000 -0.153 0.000 1.211 209 A HN 0.224 8.177 8.150 -0.328 0.000 0.439 210 F N 2.283 122.313 119.950 0.135 0.000 2.382 210 F HA 0.452 nan 4.527 nan 0.000 0.361 210 F C -0.505 175.451 175.800 0.259 0.000 1.109 210 F CA -1.917 56.175 58.000 0.153 0.000 1.031 210 F CB 1.686 40.736 39.000 0.084 0.000 1.234 210 F HN 0.631 8.970 8.300 0.185 0.072 0.445 211 T N 5.882 120.637 114.554 0.336 0.000 2.987 211 T HA -0.045 nan 4.350 nan 0.000 0.288 211 T C 0.645 175.491 174.700 0.245 0.000 0.981 211 T CA -0.744 61.511 62.100 0.259 0.000 1.031 211 T CB -1.451 67.500 68.868 0.138 0.000 0.976 211 T HN 0.148 8.542 8.240 0.257 0.000 0.612 212 L N 7.892 129.302 121.223 0.313 0.000 2.747 212 L HA -0.346 nan 4.340 nan 0.000 0.286 212 L C -0.557 176.277 176.870 -0.060 0.000 1.216 212 L CA 0.902 55.736 54.840 -0.011 0.000 0.930 212 L CB 0.390 42.323 42.059 -0.210 0.000 1.216 212 L HN -0.148 8.367 8.230 0.474 0.000 0.486 213 D N 9.475 129.806 120.400 -0.116 0.000 2.455 213 D HA 0.227 nan 4.640 nan 0.000 0.234 213 D C -0.447 175.712 176.300 -0.234 0.000 1.224 213 D CA -2.714 51.193 54.000 -0.155 0.000 0.999 213 D CB 0.484 41.192 40.800 -0.154 0.000 1.072 213 D HN -0.087 8.203 8.370 -0.134 0.000 0.514 214 P HA -0.347 nan 4.420 nan 0.000 0.226 214 P C 0.583 177.743 177.300 -0.233 0.000 1.154 214 P CA 2.298 65.289 63.100 -0.182 0.000 0.918 214 P CB -0.125 31.496 31.700 -0.132 0.000 0.790 215 M N -2.746 116.630 119.600 -0.373 0.000 2.082 215 M HA -0.200 nan 4.480 nan 0.000 0.258 215 M C 2.131 178.258 176.300 -0.288 0.000 1.071 215 M CA 1.987 57.005 55.300 -0.470 0.000 1.103 215 M CB -0.303 31.693 32.600 -1.006 0.000 1.307 215 M HN -0.093 7.925 8.290 -0.414 0.023 0.409 216 Y N -5.890 114.372 120.300 -0.063 0.000 2.449 216 Y HA 0.162 nan 4.550 nan 0.000 0.254 216 Y C 1.036 176.878 175.900 -0.096 0.000 1.140 216 Y CA -1.664 56.394 58.100 -0.069 0.000 1.272 216 Y CB -0.002 38.423 38.460 -0.058 0.000 1.114 216 Y HN -0.642 7.127 8.280 -0.852 0.000 0.525 217 G N 0.162 108.913 108.800 -0.080 0.000 2.291 217 G HA2 -0.357 nan 3.960 nan 0.000 0.271 217 G HA3 -0.357 nan 3.960 nan 0.000 0.271 217 G C -1.498 173.292 174.900 -0.183 0.000 1.099 217 G CA 0.380 45.392 45.100 -0.148 0.000 0.919 217 G HN -0.400 7.789 8.290 -0.167 0.000 0.496 218 E N -1.497 118.589 120.200 -0.190 0.000 2.340 218 E HA 0.349 nan 4.350 nan 0.000 0.273 218 E C -1.748 174.744 176.600 -0.180 0.000 0.891 218 E CA -1.964 54.337 56.400 -0.166 0.000 0.757 218 E CB 4.377 34.058 29.700 -0.033 0.000 1.231 218 E HN -0.773 7.479 8.360 -0.180 0.000 0.439 219 F N 1.714 121.600 119.950 -0.107 0.000 2.413 219 F HA 0.154 nan 4.527 nan 0.000 0.359 219 F C -0.939 174.830 175.800 -0.052 0.000 1.122 219 F CA -0.466 57.472 58.000 -0.103 0.000 1.160 219 F CB 0.309 39.134 39.000 -0.291 0.000 1.146 219 F HN 0.341 8.629 8.300 -0.021 0.000 0.514 220 V N 5.314 125.387 119.914 0.265 0.000 2.539 220 V HA 0.223 nan 4.120 nan 0.000 0.292 220 V C -1.655 174.657 176.094 0.362 0.000 1.045 220 V CA -1.606 60.820 62.300 0.211 0.000 0.945 220 V CB 1.921 33.815 31.823 0.118 0.000 0.993 220 V HN 0.401 8.761 8.190 0.284 0.000 0.464 221 L N 6.695 128.126 121.223 0.346 0.000 2.315 221 L HA 0.179 nan 4.340 nan 0.000 0.283 221 L C -0.024 176.869 176.870 0.037 0.000 1.089 221 L CA 0.375 55.376 54.840 0.268 0.000 0.833 221 L CB 0.474 42.576 42.059 0.071 0.000 1.170 221 L HN -0.200 8.153 8.230 0.205 0.000 0.442 222 T N 5.285 119.839 114.554 0.001 0.000 3.033 222 T HA 0.240 nan 4.350 nan 0.000 0.248 222 T C 0.881 175.553 174.700 -0.046 0.000 1.040 222 T CA 0.510 62.601 62.100 -0.015 0.000 1.133 222 T CB 0.557 69.429 68.868 0.007 0.000 0.895 222 T HN 0.563 8.790 8.240 -0.021 0.000 0.465 223 S N 2.464 118.124 115.700 -0.066 0.000 2.756 223 S HA 0.312 nan 4.470 nan 0.000 0.303 223 S C -1.190 173.396 174.600 -0.023 0.000 1.135 223 S CA -0.575 57.590 58.200 -0.059 0.000 1.066 223 S CB 1.748 64.900 63.200 -0.079 0.000 1.008 223 S HN -0.573 7.680 8.310 -0.095 0.000 0.482 224 E N 4.166 124.386 120.200 0.034 0.000 2.605 224 E HA -0.079 nan 4.350 nan 0.000 0.255 224 E C -0.476 176.081 176.600 -0.072 0.000 1.369 224 E CA -0.700 55.820 56.400 0.201 0.000 1.017 224 E CB 0.662 30.505 29.700 0.238 0.000 1.086 224 E HN 0.161 8.522 8.360 0.001 0.000 0.605 225 K N 2.086 122.370 120.400 -0.193 0.000 2.289 225 K HA -0.319 nan 4.320 nan 0.000 0.251 225 K C -0.632 175.864 176.600 -0.173 0.000 1.307 225 K CA 0.846 56.948 56.287 -0.308 0.000 1.290 225 K CB -1.101 31.341 32.500 -0.098 0.000 0.757 225 K HN 0.226 8.544 8.250 0.113 0.000 0.513 226 I N 2.265 122.713 120.570 -0.203 0.000 3.076 226 I HA 0.362 nan 4.170 nan 0.000 0.313 226 I C -1.380 174.665 176.117 -0.120 0.000 1.053 226 I CA -2.046 59.174 61.300 -0.133 0.000 1.048 226 I CB 2.618 40.538 38.000 -0.133 0.000 1.264 226 I HN -0.305 7.734 8.210 -0.284 0.000 0.498 227 Q N -2.476 117.272 119.800 -0.087 0.000 2.386 227 Q HA 0.394 nan 4.340 nan 0.000 0.274 227 Q C -1.114 174.856 176.000 -0.049 0.000 1.011 227 Q CA -1.275 54.488 55.803 -0.066 0.000 0.867 227 Q CB 2.700 31.409 28.738 -0.049 0.000 1.409 227 Q HN -0.053 8.170 8.270 -0.077 0.000 0.395 228 I N 2.493 123.041 120.570 -0.036 0.000 3.245 228 I HA -0.122 nan 4.170 nan 0.000 0.290 228 I C -0.629 175.483 176.117 -0.008 0.000 1.269 228 I CA -0.366 60.924 61.300 -0.018 0.000 1.383 228 I CB -0.488 37.517 38.000 0.008 0.000 1.337 228 I HN 0.291 8.479 8.210 -0.036 0.000 0.599 229 P HA 0.088 nan 4.420 nan 0.000 0.249 229 P C -0.118 177.186 177.300 0.006 0.000 1.583 229 P CA -0.440 62.661 63.100 0.002 0.000 0.988 229 P CB 0.178 31.881 31.700 0.004 0.000 1.530 230 K N -2.515 117.893 120.400 0.013 0.000 6.796 230 K HA -0.515 nan 4.320 nan 0.000 0.469 230 K C -0.952 175.661 176.600 0.021 0.000 0.368 230 K CA 1.848 58.146 56.287 0.018 0.000 1.945 230 K CB -1.215 31.292 32.500 0.012 0.000 0.693 230 K HN 0.147 8.332 8.250 0.014 0.074 0.773 231 A N -1.882 120.942 122.820 0.007 0.000 2.275 231 A HA -0.077 nan 4.320 nan 0.000 0.276 231 A C -1.148 176.437 177.584 0.002 0.000 1.232 231 A CA 0.981 53.013 52.037 -0.008 0.000 0.814 231 A CB 0.535 19.516 19.000 -0.032 0.000 1.145 231 A HN -0.052 8.024 8.150 0.002 0.076 0.508 232 G N -4.040 104.740 108.800 -0.032 0.000 3.716 232 G HA2 0.000 nan 3.960 nan 0.000 0.243 232 G HA3 0.000 nan 3.960 nan 0.000 0.243 232 G C -0.867 173.967 174.900 -0.111 0.000 3.921 232 G CA -0.037 45.059 45.100 -0.007 0.000 0.492 232 G HN -0.107 8.136 8.290 -0.079 0.000 0.256 233 K N 0.227 120.484 120.400 -0.240 0.000 2.790 233 K HA 0.041 nan 4.320 nan 0.000 0.229 233 K C -1.631 174.828 176.600 -0.234 0.000 1.040 233 K CA -0.948 55.050 56.287 -0.481 0.000 1.211 233 K CB -0.666 31.600 32.500 -0.390 0.000 1.002 233 K HN 0.342 8.482 8.250 -0.183 0.000 0.479 234 I N -0.579 119.990 120.570 -0.002 0.000 2.512 234 I HA 0.403 nan 4.170 nan 0.000 0.287 234 I C -2.200 174.050 176.117 0.223 0.000 1.069 234 I CA -1.186 60.152 61.300 0.063 0.000 1.056 234 I CB 2.076 40.035 38.000 -0.068 0.000 1.229 234 I HN -0.604 7.533 8.210 0.042 0.099 0.429 235 Y N 5.381 125.837 120.300 0.260 0.000 2.420 235 Y HA 0.688 nan 4.550 nan 0.000 0.334 235 Y C -1.865 174.041 175.900 0.011 0.000 1.094 235 Y CA -3.048 55.158 58.100 0.176 0.000 1.126 235 Y CB 2.224 40.952 38.460 0.445 0.000 1.217 235 Y HN 0.825 9.052 8.280 -0.088 0.000 0.462 236 S N 0.271 115.779 115.700 -0.321 0.000 2.407 236 S HA 0.213 nan 4.470 nan 0.000 0.166 236 S C -1.178 173.263 174.600 -0.266 0.000 1.445 236 S CA -1.023 57.111 58.200 -0.110 0.000 1.260 236 S CB 0.008 63.336 63.200 0.214 0.000 1.401 236 S HN -0.071 7.790 8.310 -0.750 0.000 0.379 237 F N 1.033 120.953 119.950 -0.050 0.000 2.541 237 F HA 0.165 nan 4.527 nan 0.000 0.331 237 F C -0.291 175.185 175.800 -0.540 0.000 1.057 237 F CA -1.796 56.029 58.000 -0.292 0.000 0.975 237 F CB 1.831 40.713 39.000 -0.196 0.000 1.246 237 F HN -0.785 7.742 8.300 0.378 0.000 0.484 238 N N 1.806 120.305 118.700 -0.336 0.000 2.892 238 N HA -0.143 nan 4.740 nan 0.000 0.300 238 N C 1.092 176.649 175.510 0.078 0.000 1.211 238 N CA -1.061 51.805 53.050 -0.306 0.000 1.158 238 N CB -1.087 37.313 38.487 -0.144 0.000 1.455 238 N HN 0.577 8.841 8.380 -0.193 0.000 0.524 239 E N 3.817 124.118 120.200 0.169 0.000 2.147 239 E HA -0.387 nan 4.350 nan 0.000 0.199 239 E C 2.178 178.782 176.600 0.007 0.000 1.005 239 E CA 2.821 59.368 56.400 0.246 0.000 0.810 239 E CB -0.587 29.256 29.700 0.239 0.000 0.736 239 E HN 0.178 8.544 8.360 0.062 0.031 0.460 240 G N -3.083 105.705 108.800 -0.020 0.000 2.615 240 G HA2 -0.224 nan 3.960 nan 0.000 0.213 240 G HA3 -0.224 nan 3.960 nan 0.000 0.213 240 G C 0.064 174.876 174.900 -0.147 0.000 1.135 240 G CA 1.047 46.115 45.100 -0.053 0.000 0.772 240 G HN 0.316 8.594 8.290 0.005 0.015 0.542 241 N N -0.548 117.965 118.700 -0.312 0.000 2.236 241 N HA -0.041 nan 4.740 nan 0.000 0.196 241 N C 0.668 175.727 175.510 -0.751 0.000 1.114 241 N CA -0.555 52.224 53.050 -0.452 0.000 0.859 241 N CB 0.694 38.931 38.487 -0.417 0.000 0.982 241 N HN -0.449 7.644 8.380 -0.332 0.087 0.493 242 Y N 1.491 121.238 120.300 -0.921 0.000 2.100 242 Y HA -0.448 nan 4.550 nan 0.000 0.267 242 Y C 0.117 175.745 175.900 -0.453 0.000 1.250 242 Y CA 2.604 60.232 58.100 -0.787 0.000 1.105 242 Y CB -0.003 38.291 38.460 -0.277 0.000 0.924 242 Y HN -0.199 7.624 8.280 -0.469 0.176 0.508 243 K N 0.472 120.567 120.400 -0.508 0.000 2.034 243 K HA -0.212 nan 4.320 nan 0.000 0.225 243 K C -0.496 175.875 176.600 -0.380 0.000 1.190 243 K CA 0.682 56.688 56.287 -0.469 0.000 1.152 243 K CB -1.442 30.904 32.500 -0.257 0.000 1.300 243 K HN -0.222 7.861 8.250 -0.278 0.000 0.268 244 M N 1.812 121.175 119.600 -0.396 0.000 1.456 244 M HA -0.045 nan 4.480 nan 0.000 0.248 244 M C -0.892 175.343 176.300 -0.109 0.000 0.846 244 M CA 1.007 56.152 55.300 -0.259 0.000 0.938 244 M CB 1.490 33.909 32.600 -0.302 0.000 1.944 244 M HN 0.315 8.296 8.290 -0.462 0.031 0.778 245 W N 0.414 121.647 121.300 -0.111 0.000 2.005 245 W HA 0.089 nan 4.660 nan 0.000 0.358 245 W C -2.225 174.252 176.519 -0.069 0.000 1.343 245 W CA -1.652 55.653 57.345 -0.066 0.000 1.355 245 W CB -1.523 27.916 29.460 -0.036 0.000 1.263 245 W HN -0.683 7.319 8.180 -0.296 0.000 0.643 246 P HA -0.006 nan 4.420 nan 0.000 0.271 246 P C 0.167 177.514 177.300 0.079 0.000 1.218 246 P CA -0.364 62.793 63.100 0.094 0.000 0.780 246 P CB 0.769 32.504 31.700 0.059 0.000 0.901 247 D N 1.668 122.093 120.400 0.041 0.000 2.315 247 D HA -0.348 nan 4.640 nan 0.000 0.211 247 D C 1.385 177.720 176.300 0.058 0.000 0.977 247 D CA 4.050 58.072 54.000 0.037 0.000 0.894 247 D CB 0.120 40.927 40.800 0.012 0.000 0.910 247 D HN 0.711 9.097 8.370 0.025 0.000 0.490 248 K N -2.735 117.695 120.400 0.050 0.000 2.166 248 K HA -0.122 nan 4.320 nan 0.000 0.201 248 K C 1.663 178.319 176.600 0.093 0.000 1.052 248 K CA 2.166 58.489 56.287 0.059 0.000 0.969 248 K CB -0.390 32.127 32.500 0.028 0.000 0.761 248 K HN -0.117 8.096 8.250 0.038 0.059 0.459 249 L N 1.620 122.860 121.223 0.029 0.000 2.072 249 L HA -0.239 nan 4.340 nan 0.000 0.205 249 L C 1.139 178.066 176.870 0.095 0.000 1.079 249 L CA 2.374 57.171 54.840 -0.070 0.000 0.752 249 L CB -0.356 41.551 42.059 -0.252 0.000 0.906 249 L HN -0.466 7.780 8.230 0.026 0.000 0.436 250 K N -2.344 118.196 120.400 0.232 0.000 2.089 250 K HA -0.495 nan 4.320 nan 0.000 0.210 250 K C 2.575 179.393 176.600 0.364 0.000 1.048 250 K CA 3.612 60.193 56.287 0.490 0.000 0.926 250 K CB -0.541 32.143 32.500 0.307 0.000 0.714 250 K HN 0.170 8.532 8.250 0.187 0.000 0.448 251 K N -1.743 118.789 120.400 0.220 0.000 1.985 251 K HA -0.328 nan 4.320 nan 0.000 0.210 251 K C 2.165 178.842 176.600 0.128 0.000 1.047 251 K CA 2.783 59.160 56.287 0.151 0.000 0.932 251 K CB -0.069 32.496 32.500 0.109 0.000 0.716 251 K HN -0.844 7.522 8.250 0.188 -0.003 0.439 252 Y N 0.830 121.168 120.300 0.065 0.000 2.096 252 Y HA -0.524 nan 4.550 nan 0.000 0.276 252 Y C 2.402 178.146 175.900 -0.260 0.000 1.209 252 Y CA 3.144 61.222 58.100 -0.036 0.000 1.137 252 Y CB -0.173 38.155 38.460 -0.220 0.000 0.956 252 Y HN -0.649 7.775 8.280 0.329 0.053 0.506 253 M N -2.781 116.694 119.600 -0.208 0.000 2.082 253 M HA -0.492 nan 4.480 nan 0.000 0.258 253 M C 2.516 178.515 176.300 -0.502 0.000 1.069 253 M CA 2.473 57.477 55.300 -0.494 0.000 1.102 253 M CB -1.804 30.582 32.600 -0.358 0.000 1.336 253 M HN -0.351 7.952 8.290 0.050 0.017 0.404 254 D N -0.599 119.615 120.400 -0.309 0.000 2.190 254 D HA -0.342 nan 4.640 nan 0.000 0.200 254 D C 1.941 178.090 176.300 -0.251 0.000 0.992 254 D CA 3.731 57.583 54.000 -0.246 0.000 0.854 254 D CB -0.896 39.823 40.800 -0.136 0.000 0.936 254 D HN 0.205 8.445 8.370 -0.204 0.007 0.462 255 D N -1.099 119.126 120.400 -0.292 0.000 2.312 255 D HA -0.106 nan 4.640 nan 0.000 0.211 255 D C 1.198 177.273 176.300 -0.375 0.000 0.964 255 D CA 1.742 55.589 54.000 -0.256 0.000 0.877 255 D CB -0.238 40.462 40.800 -0.166 0.000 0.924 255 D HN -0.458 7.585 8.370 -0.312 0.140 0.515 256 L N -1.874 118.980 121.223 -0.616 0.000 2.044 256 L HA -0.237 nan 4.340 nan 0.000 0.205 256 L C 1.645 178.303 176.870 -0.352 0.000 1.075 256 L CA 2.324 56.680 54.840 -0.806 0.000 0.747 256 L CB 0.201 41.536 42.059 -1.207 0.000 0.903 256 L HN 0.058 7.716 8.230 -0.678 0.166 0.435 257 K N -1.461 118.770 120.400 -0.283 0.000 1.973 257 K HA -0.254 nan 4.320 nan 0.000 0.210 257 K C 1.180 177.750 176.600 -0.049 0.000 1.045 257 K CA 2.921 59.151 56.287 -0.097 0.000 0.937 257 K CB 0.400 32.832 32.500 -0.113 0.000 0.721 257 K HN -0.869 7.147 8.250 -0.390 0.000 0.438 258 E N -1.472 118.678 120.200 -0.084 0.000 2.173 258 E HA 0.350 nan 4.350 nan 0.000 0.249 258 E C -2.423 174.146 176.600 -0.052 0.000 0.923 258 E CA -2.512 53.860 56.400 -0.047 0.000 0.754 258 E CB 0.897 30.571 29.700 -0.045 0.000 1.177 258 E HN -0.433 7.850 8.360 -0.129 0.000 0.430 259 P HA 0.158 nan 4.420 nan 0.000 0.279 259 P C 0.146 177.446 177.300 -0.000 0.000 1.276 259 P CA -1.009 62.085 63.100 -0.009 0.000 0.801 259 P CB 1.478 33.207 31.700 0.048 0.000 1.127 260 G N 0.426 109.230 108.800 0.007 0.000 2.942 260 G HA2 -0.354 nan 3.960 nan 0.000 0.199 260 G HA3 -0.354 nan 3.960 nan 0.000 0.199 260 G C 0.117 175.021 174.900 0.008 0.000 1.440 260 G CA 1.121 46.225 45.100 0.006 0.000 0.815 260 G HN 0.370 8.668 8.290 0.013 0.000 0.675 261 E N 0.694 120.902 120.200 0.013 0.000 2.495 261 E HA -0.133 nan 4.350 nan 0.000 0.204 261 E C -0.266 176.342 176.600 0.013 0.000 1.163 261 E CA 0.373 56.779 56.400 0.011 0.000 0.922 261 E CB -0.901 28.806 29.700 0.011 0.000 0.918 261 E HN 0.131 8.501 8.360 0.017 0.000 0.537 262 S N -1.013 114.697 115.700 0.016 0.000 4.159 262 S HA -0.550 nan 4.470 nan 0.000 0.538 262 S C 0.375 174.990 174.600 0.026 0.000 1.856 262 S CA 1.989 60.201 58.200 0.020 0.000 4.240 262 S CB -1.105 62.101 63.200 0.011 0.000 0.335 262 S HN -0.545 7.539 8.310 0.017 0.237 0.455 263 Q N 2.019 121.829 119.800 0.016 0.000 0.703 263 Q HA -0.335 nan 4.340 nan 0.000 0.382 263 Q C -1.757 174.250 176.000 0.011 0.000 1.067 263 Q CA 1.212 57.020 55.803 0.009 0.000 0.353 263 Q CB -0.586 28.153 28.738 0.002 0.000 5.443 263 Q HN 0.183 8.460 8.270 0.011 0.000 0.385 264 K N 0.224 120.621 120.400 -0.006 0.000 2.321 264 K HA -0.088 nan 4.320 nan 0.000 0.266 264 K C -1.420 175.173 176.600 -0.010 0.000 1.215 264 K CA -0.440 55.836 56.287 -0.018 0.000 1.225 264 K CB -1.007 31.467 32.500 -0.044 0.000 0.827 264 K HN 0.197 8.440 8.250 -0.012 0.000 0.478 265 P HA -0.114 nan 4.420 nan 0.000 0.286 265 P C -1.025 176.326 177.300 0.086 0.000 1.278 265 P CA 0.089 63.257 63.100 0.113 0.000 0.785 265 P CB 0.390 32.163 31.700 0.122 0.000 1.269 266 Y N -2.244 118.099 120.300 0.071 0.000 2.458 266 Y HA 0.304 nan 4.550 nan 0.000 0.322 266 Y C 0.059 176.006 175.900 0.078 0.000 1.259 266 Y CA -0.255 57.913 58.100 0.113 0.000 1.302 266 Y CB 2.372 41.011 38.460 0.298 0.000 1.314 266 Y HN 0.072 8.642 8.280 0.483 0.000 0.509 267 S N 0.177 115.956 115.700 0.133 0.000 2.513 267 S HA 0.243 nan 4.470 nan 0.000 0.299 267 S C -1.604 172.860 174.600 -0.226 0.000 1.087 267 S CA -0.936 57.246 58.200 -0.030 0.000 1.012 267 S CB 2.804 65.946 63.200 -0.097 0.000 1.044 267 S HN 0.202 8.583 8.310 0.117 0.000 0.485 268 S N 3.453 118.954 115.700 -0.332 0.000 2.457 268 S HA 0.180 nan 4.470 nan 0.000 0.216 268 S C -1.261 173.208 174.600 -0.219 0.000 1.392 268 S CA -1.314 56.530 58.200 -0.593 0.000 1.102 268 S CB -0.288 62.513 63.200 -0.665 0.000 1.114 268 S HN 0.310 8.514 8.310 -0.177 0.000 0.484 269 R N 7.824 128.243 120.500 -0.135 0.000 2.196 269 R HA 0.150 nan 4.340 nan 0.000 0.340 269 R C -1.569 174.788 176.300 0.095 0.000 1.043 269 R CA -1.126 54.968 56.100 -0.010 0.000 0.883 269 R CB 0.223 30.515 30.300 -0.014 0.000 1.078 269 R HN -0.125 8.040 8.270 -0.175 0.000 0.462 270 Y N 5.396 125.686 120.300 -0.017 0.000 2.373 270 Y HA 0.183 nan 4.550 nan 0.000 0.327 270 Y C -1.357 174.572 175.900 0.048 0.000 1.036 270 Y CA -0.642 57.477 58.100 0.031 0.000 1.265 270 Y CB 1.591 40.081 38.460 0.049 0.000 1.108 270 Y HN 0.103 8.481 8.280 0.162 0.000 0.471 271 I N 6.310 126.736 120.570 -0.240 0.000 2.406 271 I HA -0.137 nan 4.170 nan 0.000 0.249 271 I C 0.611 176.486 176.117 -0.404 0.000 1.122 271 I CA 2.000 63.167 61.300 -0.223 0.000 1.431 271 I CB 0.605 38.516 38.000 -0.149 0.000 1.087 271 I HN 0.609 8.945 8.210 -0.175 -0.232 0.424 272 G N -2.938 105.363 108.800 -0.831 0.000 2.308 272 G HA2 -0.339 nan 3.960 nan 0.000 0.221 272 G HA3 -0.339 nan 3.960 nan 0.000 0.221 272 G C -0.665 174.087 174.900 -0.248 0.000 1.032 272 G CA 0.003 44.671 45.100 -0.720 0.000 0.623 272 G HN -0.441 7.619 8.290 -1.005 -0.374 0.506 273 S N 1.532 117.120 115.700 -0.186 0.000 2.510 273 S HA -0.021 nan 4.470 nan 0.000 0.279 273 S C 1.137 175.668 174.600 -0.115 0.000 1.284 273 S CA -1.362 56.776 58.200 -0.104 0.000 1.059 273 S CB 0.843 63.988 63.200 -0.091 0.000 0.901 273 S HN -0.615 7.477 8.310 -0.216 0.088 0.491 274 L N 8.506 129.687 121.223 -0.069 0.000 2.129 274 L HA -0.243 nan 4.340 nan 0.000 0.212 274 L C 0.630 177.384 176.870 -0.193 0.000 1.087 274 L CA 2.944 57.729 54.840 -0.092 0.000 0.757 274 L CB 0.044 42.078 42.059 -0.042 0.000 0.896 274 L HN 0.464 8.748 8.230 -0.046 -0.081 0.434 275 V N -3.732 116.079 119.914 -0.172 0.000 2.788 275 V HA -0.165 nan 4.120 nan 0.000 0.251 275 V C 1.984 177.982 176.094 -0.160 0.000 1.068 275 V CA 3.396 65.571 62.300 -0.208 0.000 1.090 275 V CB -0.867 30.853 31.823 -0.171 0.000 0.710 275 V HN -0.419 7.811 8.190 -0.144 -0.126 0.467 276 G N -0.274 108.449 108.800 -0.129 0.000 2.394 276 G HA2 -0.297 nan 3.960 nan 0.000 0.215 276 G HA3 -0.297 nan 3.960 nan 0.000 0.215 276 G C 0.743 175.584 174.900 -0.099 0.000 1.165 276 G CA 2.124 47.178 45.100 -0.077 0.000 0.784 276 G HN -0.507 7.702 8.290 -0.136 0.000 0.535 277 D N 2.818 123.097 120.400 -0.203 0.000 2.084 277 D HA -0.196 nan 4.640 nan 0.000 0.196 277 D C 1.933 178.045 176.300 -0.313 0.000 0.985 277 D CA 3.309 57.141 54.000 -0.280 0.000 0.826 277 D CB -0.247 40.280 40.800 -0.455 0.000 0.978 277 D HN -0.466 7.773 8.370 -0.219 0.000 0.456 278 F N 0.039 119.617 119.950 -0.619 0.000 2.202 278 F HA -0.344 nan 4.527 nan 0.000 0.301 278 F C 1.227 176.886 175.800 -0.235 0.000 1.082 278 F CA 2.056 59.760 58.000 -0.494 0.000 1.313 278 F CB 0.034 38.703 39.000 -0.550 0.000 1.024 278 F HN -0.485 7.591 8.300 -0.373 0.000 0.495 279 H N -0.178 118.664 119.070 -0.380 0.000 2.415 279 H HA -0.207 nan 4.556 nan 0.000 0.297 279 H C 2.278 177.483 175.328 -0.205 0.000 1.048 279 H CA 3.772 59.626 56.048 -0.324 0.000 1.365 279 H CB 0.937 30.623 29.762 -0.126 0.000 1.421 279 H HN -0.285 7.822 8.280 -0.107 0.109 0.533 280 R N -1.763 118.656 120.500 -0.135 0.000 2.096 280 R HA -0.327 nan 4.340 nan 0.000 0.235 280 R C 1.957 178.238 176.300 -0.031 0.000 1.127 280 R CA 3.053 59.096 56.100 -0.095 0.000 0.968 280 R CB -0.751 29.603 30.300 0.090 0.000 0.861 280 R HN 0.004 8.241 8.270 -0.054 0.000 0.440 281 T N 2.245 116.778 114.554 -0.036 0.000 2.542 281 T HA -0.246 nan 4.350 nan 0.000 0.257 281 T C 2.231 176.900 174.700 -0.052 0.000 1.111 281 T CA 4.248 66.360 62.100 0.020 0.000 1.203 281 T CB -0.217 68.707 68.868 0.093 0.000 0.866 281 T HN -0.307 7.891 8.240 -0.063 0.005 0.399 282 L N 0.001 121.130 121.223 -0.157 0.000 2.198 282 L HA -0.404 nan 4.340 nan 0.000 0.218 282 L C 0.638 177.390 176.870 -0.196 0.000 1.084 282 L CA 2.981 57.697 54.840 -0.207 0.000 0.779 282 L CB -0.183 41.609 42.059 -0.445 0.000 0.890 282 L HN -0.342 7.757 8.230 -0.219 0.000 0.439 283 L N -2.400 118.660 121.223 -0.271 0.000 2.242 283 L HA -0.189 nan 4.340 nan 0.000 0.202 283 L C 1.569 178.389 176.870 -0.084 0.000 1.217 283 L CA 1.605 56.287 54.840 -0.264 0.000 1.714 283 L CB -1.134 40.642 42.059 -0.473 0.000 1.482 283 L HN -0.688 7.214 8.230 -0.312 0.141 0.853 284 Y N -3.402 116.815 120.300 -0.139 0.000 2.100 284 Y HA -0.423 nan 4.550 nan 0.000 0.267 284 Y C 0.858 176.718 175.900 -0.066 0.000 1.250 284 Y CA 1.830 59.875 58.100 -0.092 0.000 1.105 284 Y CB 0.057 38.468 38.460 -0.082 0.000 0.924 284 Y HN -0.313 7.862 8.280 -0.175 0.000 0.508 285 G N -4.152 104.722 108.800 0.124 0.000 2.525 285 G HA2 -0.162 nan 3.960 nan 0.000 0.685 285 G HA3 -0.162 nan 3.960 nan 0.000 0.685 285 G C -1.904 173.035 174.900 0.066 0.000 1.285 285 G CA -0.475 44.665 45.100 0.066 0.000 0.849 285 G HN -0.644 7.737 8.290 0.151 0.000 0.653 286 G N -1.313 107.538 108.800 0.085 0.000 2.351 286 G HA2 -0.035 nan 3.960 nan 0.000 0.279 286 G HA3 -0.035 nan 3.960 nan 0.000 0.279 286 G C -3.096 171.900 174.900 0.161 0.000 1.297 286 G CA 0.242 45.411 45.100 0.116 0.000 0.886 286 G HN -0.222 8.122 8.290 0.090 0.000 0.493 287 I N -0.407 120.275 120.570 0.187 0.000 2.608 287 I HA 0.977 nan 4.170 nan 0.000 0.295 287 I C -2.777 173.330 176.117 -0.016 0.000 1.049 287 I CA -2.931 58.467 61.300 0.164 0.000 1.063 287 I CB 4.102 42.288 38.000 0.310 0.000 1.248 287 I HN 0.561 8.888 8.210 0.194 0.000 0.424 288 Y N 8.877 129.055 120.300 -0.204 0.000 2.433 288 Y HA 0.428 nan 4.550 nan 0.000 0.337 288 Y C -2.944 172.766 175.900 -0.316 0.000 1.026 288 Y CA -1.859 56.032 58.100 -0.348 0.000 1.037 288 Y CB 3.858 42.260 38.460 -0.096 0.000 1.245 288 Y HN 0.769 9.103 8.280 0.090 0.000 0.443 289 G N 4.997 113.086 108.800 -1.185 0.000 2.733 289 G HA2 0.293 nan 3.960 nan 0.000 0.297 289 G HA3 0.293 nan 3.960 nan 0.000 0.297 289 G C -3.556 170.930 174.900 -0.690 0.000 1.422 289 G CA -0.039 44.564 45.100 -0.828 0.000 0.942 289 G HN -0.466 7.005 8.290 -1.366 0.000 0.510 290 Y N 1.604 121.490 120.300 -0.691 0.000 2.919 290 Y HA 0.384 nan 4.550 nan 0.000 0.341 290 Y C -1.945 173.704 175.900 -0.419 0.000 1.045 290 Y CA -3.696 54.175 58.100 -0.382 0.000 1.218 290 Y CB 2.069 40.388 38.460 -0.235 0.000 1.137 290 Y HN 0.682 8.452 8.280 -0.660 0.114 0.577 291 P HA 0.023 nan 4.420 nan 0.000 0.273 291 P C -0.634 176.714 177.300 0.080 0.000 1.250 291 P CA -0.563 62.406 63.100 -0.219 0.000 0.793 291 P CB 0.648 32.112 31.700 -0.393 0.000 1.011 292 R N -0.733 119.843 120.500 0.126 0.000 2.756 292 R HA -0.144 nan 4.340 nan 0.000 0.264 292 R C -0.894 175.541 176.300 0.226 0.000 1.026 292 R CA 1.303 57.498 56.100 0.158 0.000 1.121 292 R CB 0.629 31.007 30.300 0.131 0.000 0.999 292 R HN 0.295 8.642 8.270 0.128 0.000 0.449 293 D N 0.442 120.955 120.400 0.189 0.000 3.719 293 D HA 0.196 nan 4.640 nan 0.000 0.236 293 D C -0.768 175.589 176.300 0.096 0.000 1.496 293 D CA 0.096 54.206 54.000 0.184 0.000 1.057 293 D CB 2.023 42.930 40.800 0.177 0.000 1.296 293 D HN 0.199 8.659 8.370 0.150 0.000 0.627 294 A N -0.683 122.169 122.820 0.053 0.000 1.919 294 A HA 0.256 nan 4.320 nan 0.000 0.211 294 A C 0.746 178.347 177.584 0.030 0.000 1.310 294 A CA 1.322 53.372 52.037 0.022 0.000 0.651 294 A CB 0.895 19.888 19.000 -0.011 0.000 0.996 294 A HN 0.402 8.582 8.150 0.051 0.000 0.479 295 K N -1.071 119.350 120.400 0.034 0.000 2.148 295 K HA -0.289 nan 4.320 nan 0.000 0.213 295 K C 0.374 176.994 176.600 0.034 0.000 1.050 295 K CA 1.487 57.794 56.287 0.033 0.000 0.932 295 K CB -0.215 32.310 32.500 0.042 0.000 0.717 295 K HN 0.237 8.508 8.250 0.036 0.000 0.462 296 S N -2.217 113.509 115.700 0.044 0.000 2.744 296 S HA 0.069 nan 4.470 nan 0.000 0.284 296 S C -0.391 174.239 174.600 0.050 0.000 0.979 296 S CA -0.920 57.303 58.200 0.039 0.000 0.870 296 S CB 0.735 63.953 63.200 0.030 0.000 1.094 296 S HN -0.649 7.693 8.310 0.058 0.002 0.458 297 K N 4.544 124.971 120.400 0.045 0.000 2.293 297 K HA -0.210 nan 4.320 nan 0.000 0.204 297 K C -0.547 176.087 176.600 0.056 0.000 1.045 297 K CA 2.346 58.664 56.287 0.053 0.000 0.933 297 K CB -0.575 31.951 32.500 0.044 0.000 0.736 297 K HN 0.514 8.786 8.250 0.036 0.000 0.463 298 N N -1.672 117.054 118.700 0.044 0.000 2.005 298 N HA -0.250 nan 4.740 nan 0.000 0.199 298 N C 0.925 176.461 175.510 0.043 0.000 1.054 298 N CA 2.234 55.304 53.050 0.032 0.000 0.864 298 N CB -0.042 38.455 38.487 0.017 0.000 1.063 298 N HN 0.055 8.385 8.380 0.040 0.074 0.428 299 G N -4.743 104.094 108.800 0.061 0.000 2.541 299 G HA2 -0.315 nan 3.960 nan 0.000 0.201 299 G HA3 -0.315 nan 3.960 nan 0.000 0.201 299 G C -0.933 173.998 174.900 0.053 0.000 1.026 299 G CA -0.184 44.986 45.100 0.116 0.000 0.687 299 G HN -0.332 7.992 8.290 0.057 0.000 0.492 300 K N -2.214 118.137 120.400 -0.082 0.000 8.044 300 K HA -0.160 nan 4.320 nan 0.000 0.221 300 K C -1.676 174.780 176.600 -0.240 0.000 1.549 300 K CA 0.474 56.637 56.287 -0.207 0.000 1.032 300 K CB -1.242 31.042 32.500 -0.360 0.000 0.381 300 K HN -0.260 7.882 8.250 -0.049 0.078 0.461 301 L N 2.052 123.051 121.223 -0.373 0.000 2.640 301 L HA -0.213 nan 4.340 nan 0.000 0.300 301 L C 0.369 177.161 176.870 -0.130 0.000 1.259 301 L CA 0.601 55.296 54.840 -0.243 0.000 0.879 301 L CB 0.066 41.986 42.059 -0.232 0.000 1.125 301 L HN 0.093 7.956 8.230 -0.612 0.000 0.507 302 R N 0.218 120.672 120.500 -0.077 0.000 2.637 302 R HA 0.201 nan 4.340 nan 0.000 0.269 302 R C 0.593 176.841 176.300 -0.088 0.000 1.089 302 R CA -1.361 54.709 56.100 -0.051 0.000 1.177 302 R CB 0.184 30.522 30.300 0.063 0.000 1.091 302 R HN 0.089 8.319 8.270 -0.067 0.000 0.540 303 L N 2.279 123.411 121.223 -0.151 0.000 1.972 303 L HA -0.086 nan 4.340 nan 0.000 0.209 303 L C 0.897 177.697 176.870 -0.117 0.000 1.125 303 L CA 3.145 57.904 54.840 -0.134 0.000 0.784 303 L CB -0.162 41.813 42.059 -0.140 0.000 0.902 303 L HN -0.172 7.948 8.230 -0.183 0.000 0.444 304 L N -3.213 117.907 121.223 -0.173 0.000 2.551 304 L HA -0.151 nan 4.340 nan 0.000 0.228 304 L C 0.716 177.640 176.870 0.090 0.000 1.153 304 L CA 2.444 57.275 54.840 -0.016 0.000 0.851 304 L CB -1.805 40.302 42.059 0.079 0.000 0.959 304 L HN -0.019 8.051 8.230 -0.267 0.000 0.451 305 Y N -2.547 117.767 120.300 0.024 0.000 2.301 305 Y HA -0.068 nan 4.550 nan 0.000 0.295 305 Y C 0.487 176.358 175.900 -0.047 0.000 1.119 305 Y CA 0.761 58.850 58.100 -0.018 0.000 1.162 305 Y CB -0.069 38.389 38.460 -0.005 0.000 1.046 305 Y HN -0.432 7.664 8.280 -0.181 0.075 0.538 306 E N -2.324 117.939 120.200 0.106 0.000 2.476 306 E HA 0.116 nan 4.350 nan 0.000 0.193 306 E C 1.481 178.055 176.600 -0.043 0.000 0.966 306 E CA 1.233 57.637 56.400 0.007 0.000 1.114 306 E CB 1.326 31.015 29.700 -0.019 0.000 1.151 306 E HN -0.501 7.903 8.360 0.073 0.000 0.487 307 C N 0.745 120.014 119.300 -0.052 0.000 2.450 307 C HA -0.045 nan 4.460 nan 0.000 0.279 307 C C 2.060 177.019 174.990 -0.052 0.000 1.335 307 C CA 3.964 62.937 59.018 -0.076 0.000 1.749 307 C CB -1.602 26.097 27.740 -0.069 0.000 1.963 307 C HN -0.069 8.132 8.230 -0.048 0.000 0.501 308 A N 0.374 123.187 122.820 -0.010 0.000 1.845 308 A HA -0.098 nan 4.320 nan 0.000 0.215 308 A C -1.324 176.312 177.584 0.086 0.000 1.195 308 A CA 4.874 56.931 52.037 0.033 0.000 0.616 308 A CB -2.744 16.289 19.000 0.056 0.000 0.832 308 A HN 0.704 8.847 8.150 -0.012 0.000 0.443 309 P HA -0.181 nan 4.420 nan 0.000 0.215 309 P C 1.756 179.134 177.300 0.130 0.000 1.157 309 P CA 2.672 65.870 63.100 0.163 0.000 0.863 309 P CB -0.394 31.352 31.700 0.075 0.000 0.787 310 M N -2.176 117.412 119.600 -0.021 0.000 2.089 310 M HA -0.430 nan 4.480 nan 0.000 0.257 310 M C 2.668 178.843 176.300 -0.208 0.000 1.071 310 M CA 2.977 58.147 55.300 -0.218 0.000 1.096 310 M CB -1.405 30.869 32.600 -0.543 0.000 1.330 310 M HN -0.587 7.676 8.290 -0.045 0.000 0.403 311 S N -0.189 115.440 115.700 -0.118 0.000 2.383 311 S HA -0.246 nan 4.470 nan 0.000 0.227 311 S C 2.472 177.112 174.600 0.067 0.000 1.026 311 S CA 3.499 61.671 58.200 -0.046 0.000 0.981 311 S CB -0.255 62.931 63.200 -0.023 0.000 0.818 311 S HN 0.019 8.175 8.310 -0.088 0.101 0.472 312 F N 3.786 123.728 119.950 -0.014 0.000 2.126 312 F HA -0.322 nan 4.527 nan 0.000 0.299 312 F C 1.308 177.135 175.800 0.044 0.000 1.096 312 F CA 3.137 61.145 58.000 0.012 0.000 1.255 312 F CB -0.084 38.924 39.000 0.014 0.000 0.997 312 F HN 0.256 8.507 8.300 0.240 0.193 0.479 313 I N -1.183 119.267 120.570 -0.200 0.000 2.141 313 I HA -0.526 nan 4.170 nan 0.000 0.236 313 I C 1.640 177.727 176.117 -0.050 0.000 1.071 313 I CA 4.526 65.702 61.300 -0.206 0.000 1.345 313 I CB -0.017 38.072 38.000 0.147 0.000 1.066 313 I HN 0.151 8.399 8.210 0.063 0.000 0.406 314 V N -0.220 119.809 119.914 0.192 0.000 2.546 314 V HA -0.570 nan 4.120 nan 0.000 0.254 314 V C 1.395 177.521 176.094 0.054 0.000 1.076 314 V CA 3.909 66.342 62.300 0.221 0.000 1.087 314 V CB -0.659 31.335 31.823 0.285 0.000 0.674 314 V HN 0.131 8.489 8.190 0.280 0.000 0.470 315 E N -0.987 119.206 120.200 -0.011 0.000 1.998 315 E HA -0.386 nan 4.350 nan 0.000 0.196 315 E C 2.285 178.846 176.600 -0.065 0.000 1.003 315 E CA 3.061 59.446 56.400 -0.026 0.000 0.829 315 E CB -0.469 29.223 29.700 -0.014 0.000 0.777 315 E HN -0.173 8.050 8.360 -0.025 0.121 0.460 316 Q N -1.768 117.939 119.800 -0.155 0.000 2.443 316 Q HA -0.236 nan 4.340 nan 0.000 0.213 316 Q C 1.790 177.718 176.000 -0.119 0.000 0.982 316 Q CA 2.090 57.806 55.803 -0.145 0.000 0.894 316 Q CB -0.052 28.555 28.738 -0.218 0.000 0.947 316 Q HN -0.567 7.546 8.270 -0.261 0.000 0.480 317 A N -3.365 119.394 122.820 -0.103 0.000 2.252 317 A HA 0.035 nan 4.320 nan 0.000 0.207 317 A C -0.219 177.337 177.584 -0.048 0.000 1.194 317 A CA 0.321 52.309 52.037 -0.082 0.000 0.809 317 A CB -0.016 18.949 19.000 -0.058 0.000 0.814 317 A HN 0.047 7.993 8.150 -0.097 0.146 0.482 318 G N -3.341 105.438 108.800 -0.035 0.000 2.268 318 G HA2 -0.377 nan 3.960 nan 0.000 0.240 318 G HA3 -0.377 nan 3.960 nan 0.000 0.240 318 G C 0.174 175.078 174.900 0.007 0.000 1.010 318 G CA 0.103 45.194 45.100 -0.015 0.000 0.618 318 G HN 0.395 8.445 8.290 -0.045 0.213 0.516 319 G N 1.014 109.827 108.800 0.023 0.000 2.525 319 G HA2 0.033 nan 3.960 nan 0.000 0.276 319 G HA3 0.033 nan 3.960 nan 0.000 0.276 319 G C -1.737 173.187 174.900 0.040 0.000 1.388 319 G CA -0.714 44.414 45.100 0.047 0.000 1.050 319 G HN -0.388 7.836 8.290 0.020 0.078 0.520 320 K N -1.291 119.139 120.400 0.050 0.000 2.508 320 K HA 0.391 nan 4.320 nan 0.000 0.260 320 K C -1.868 174.757 176.600 0.042 0.000 0.949 320 K CA -2.216 54.093 56.287 0.037 0.000 0.834 320 K CB 3.833 36.352 32.500 0.032 0.000 1.365 320 K HN 0.095 8.385 8.250 0.067 0.000 0.437 321 G N 0.287 109.103 108.800 0.027 0.000 2.682 321 G HA2 0.787 nan 3.960 nan 0.000 0.300 321 G HA3 0.787 nan 3.960 nan 0.000 0.300 321 G C -2.238 172.671 174.900 0.015 0.000 1.391 321 G CA -0.523 44.590 45.100 0.023 0.000 0.990 321 G HN -0.093 8.209 8.290 0.020 0.000 0.501 322 S N 1.647 117.367 115.700 0.034 0.000 2.595 322 S HA 0.286 nan 4.470 nan 0.000 0.270 322 S C -0.981 173.663 174.600 0.074 0.000 1.145 322 S CA -0.281 57.924 58.200 0.007 0.000 0.825 322 S CB 3.312 66.489 63.200 -0.038 0.000 1.107 322 S HN 0.717 9.073 8.310 0.077 0.000 0.461 323 D N 0.190 120.598 120.400 0.013 0.000 3.057 323 D HA -0.024 nan 4.640 nan 0.000 0.246 323 D C 0.724 177.056 176.300 0.053 0.000 1.238 323 D CA -1.663 52.394 54.000 0.093 0.000 0.949 323 D CB -1.289 39.504 40.800 -0.011 0.000 1.086 323 D HN 0.195 8.425 8.370 -0.075 0.094 0.487 324 G N 3.174 111.949 108.800 -0.042 0.000 5.452 324 G HA2 -0.479 nan 3.960 nan 0.000 0.310 324 G HA3 -0.479 nan 3.960 nan 0.000 0.310 324 G C 0.225 175.025 174.900 -0.167 0.000 1.392 324 G CA 1.576 46.450 45.100 -0.377 0.000 0.942 324 G HN 0.035 8.291 8.290 0.104 0.096 0.776 325 H N 2.411 121.413 119.070 -0.114 0.000 2.547 325 H HA 0.072 nan 4.556 nan 0.000 0.272 325 H C -0.216 175.087 175.328 -0.041 0.000 0.971 325 H CA -0.190 55.814 56.048 -0.073 0.000 1.245 325 H CB 1.455 31.183 29.762 -0.056 0.000 1.440 325 H HN -0.171 8.067 8.280 0.021 0.054 0.540 326 Q N -0.934 118.523 119.800 -0.570 0.000 2.289 326 Q HA 0.240 nan 4.340 nan 0.000 0.270 326 Q C -1.819 174.048 176.000 -0.222 0.000 1.038 326 Q CA -1.116 54.449 55.803 -0.396 0.000 0.812 326 Q CB 3.072 31.452 28.738 -0.596 0.000 1.300 326 Q HN -0.548 7.561 8.270 -0.600 -0.198 0.427 327 R N 4.775 125.204 120.500 -0.118 0.000 2.756 327 R HA -0.187 nan 4.340 nan 0.000 0.264 327 R C -0.233 176.027 176.300 -0.066 0.000 1.026 327 R CA 1.285 57.345 56.100 -0.068 0.000 1.121 327 R CB 0.284 30.563 30.300 -0.035 0.000 0.999 327 R HN 0.569 8.780 8.270 -0.098 0.000 0.449 328 I N -0.716 119.830 120.570 -0.041 0.000 2.500 328 I HA -0.127 nan 4.170 nan 0.000 0.252 328 I C 1.397 177.496 176.117 -0.030 0.000 1.142 328 I CA 0.954 62.231 61.300 -0.037 0.000 1.451 328 I CB 0.085 38.069 38.000 -0.027 0.000 1.093 328 I HN 0.164 8.357 8.210 -0.028 0.000 0.430 329 L N 0.070 121.286 121.223 -0.012 0.000 2.803 329 L HA -0.199 nan 4.340 nan 0.000 0.241 329 L C -0.764 176.090 176.870 -0.028 0.000 1.404 329 L CA 0.555 55.389 54.840 -0.009 0.000 1.211 329 L CB -1.674 40.404 42.059 0.031 0.000 1.585 329 L HN -0.061 8.167 8.230 -0.004 0.000 0.430 330 D N -1.416 118.958 120.400 -0.042 0.000 3.941 330 D HA 0.113 nan 4.640 nan 0.000 0.254 330 D C -1.525 174.745 176.300 -0.050 0.000 1.536 330 D CA 0.724 54.697 54.000 -0.045 0.000 0.788 330 D CB 0.730 41.506 40.800 -0.040 0.000 1.432 330 D HN 0.132 8.393 8.370 -0.047 0.081 0.733 331 I N -0.592 119.945 120.570 -0.055 0.000 2.994 331 I HA 0.374 nan 4.170 nan 0.000 0.306 331 I C -2.196 173.885 176.117 -0.060 0.000 1.195 331 I CA -1.473 59.795 61.300 -0.053 0.000 1.001 331 I CB 3.919 41.887 38.000 -0.054 0.000 1.244 331 I HN -0.659 7.516 8.210 -0.059 0.000 0.437 332 Q N 2.451 122.218 119.800 -0.055 0.000 2.821 332 Q HA 0.266 nan 4.340 nan 0.000 0.217 332 Q C -2.390 173.581 176.000 -0.049 0.000 0.775 332 Q CA -1.574 54.194 55.803 -0.059 0.000 0.930 332 Q CB 1.739 30.441 28.738 -0.059 0.000 1.511 332 Q HN 0.168 8.411 8.270 -0.046 0.000 0.457 333 P HA -0.038 nan 4.420 nan 0.000 0.281 333 P C -0.760 176.515 177.300 -0.042 0.000 1.274 333 P CA 0.130 63.201 63.100 -0.049 0.000 0.794 333 P CB 0.652 32.311 31.700 -0.067 0.000 1.201 334 T N -1.860 112.671 114.554 -0.038 0.000 3.288 334 T HA 0.173 nan 4.350 nan 0.000 0.293 334 T C -0.958 173.716 174.700 -0.044 0.000 1.008 334 T CA -0.056 62.022 62.100 -0.037 0.000 0.929 334 T CB 0.604 69.454 68.868 -0.029 0.000 1.152 334 T HN 0.058 8.524 8.240 -0.036 -0.248 0.517 335 E N -0.482 119.690 120.200 -0.047 0.000 2.417 335 E HA 0.145 nan 4.350 nan 0.000 0.280 335 E C -0.291 176.267 176.600 -0.069 0.000 1.112 335 E CA -0.988 55.381 56.400 -0.052 0.000 0.863 335 E CB 2.798 32.477 29.700 -0.036 0.000 1.346 335 E HN -0.265 8.068 8.360 -0.050 -0.004 0.443 336 I N -0.397 120.114 120.570 -0.097 0.000 2.151 336 I HA -0.309 nan 4.170 nan 0.000 0.243 336 I C 0.482 176.503 176.117 -0.161 0.000 1.080 336 I CA 2.658 63.860 61.300 -0.163 0.000 1.339 336 I CB 0.238 37.986 38.000 -0.420 0.000 1.039 336 I HN 0.505 8.661 8.210 -0.090 0.000 0.409 337 H N -2.044 117.046 119.070 0.032 0.000 2.328 337 H HA 0.259 nan 4.556 nan 0.000 0.230 337 H C -1.533 173.773 175.328 -0.036 0.000 1.481 337 H CA -2.147 53.905 56.048 0.006 0.000 1.306 337 H CB -0.570 29.228 29.762 0.060 0.000 1.531 337 H HN -0.026 8.225 8.280 -0.049 0.000 0.533 338 Q N 2.519 122.330 119.800 0.018 0.000 2.456 338 Q HA 0.112 nan 4.340 nan 0.000 0.234 338 Q C -0.618 175.363 176.000 -0.031 0.000 1.061 338 Q CA -0.848 54.949 55.803 -0.010 0.000 0.896 338 Q CB 0.196 28.911 28.738 -0.038 0.000 1.233 338 Q HN 0.135 8.377 8.270 -0.047 0.000 0.506 339 R N 2.001 122.492 120.500 -0.015 0.000 2.840 339 R HA 0.266 nan 4.340 nan 0.000 0.282 339 R C -0.541 175.741 176.300 -0.031 0.000 1.133 339 R CA 0.929 57.007 56.100 -0.036 0.000 1.208 339 R CB 0.847 31.125 30.300 -0.036 0.000 1.160 339 R HN -0.100 8.173 8.270 0.005 0.000 0.576 340 V N 0.418 120.311 119.914 -0.035 0.000 2.851 340 V HA 0.242 nan 4.120 nan 0.000 0.290 340 V C -2.485 173.607 176.094 -0.004 0.000 1.330 340 V CA -2.058 60.233 62.300 -0.014 0.000 0.944 340 V CB 3.240 35.046 31.823 -0.028 0.000 1.090 340 V HN -0.202 7.955 8.190 -0.056 0.000 0.436 341 P HA 0.166 nan 4.420 nan 0.000 0.266 341 P C -2.307 174.998 177.300 0.010 0.000 1.195 341 P CA -0.007 63.119 63.100 0.043 0.000 0.768 341 P CB 0.467 32.251 31.700 0.139 0.000 0.838 342 L N 3.632 124.794 121.223 -0.102 0.000 2.365 342 L HA 0.452 nan 4.340 nan 0.000 0.273 342 L C -2.197 174.488 176.870 -0.308 0.000 1.000 342 L CA -0.671 54.111 54.840 -0.097 0.000 0.819 342 L CB 3.720 45.740 42.059 -0.065 0.000 1.284 342 L HN -0.100 8.048 8.230 -0.137 0.000 0.418 343 Y N 2.795 123.065 120.300 -0.051 0.000 2.361 343 Y HA 0.619 nan 4.550 nan 0.000 0.328 343 Y C -1.551 174.336 175.900 -0.021 0.000 1.044 343 Y CA -0.689 57.378 58.100 -0.056 0.000 1.085 343 Y CB 3.127 41.549 38.460 -0.064 0.000 1.194 343 Y HN -0.115 8.236 8.280 0.118 0.000 0.438 344 I N 1.358 122.011 120.570 0.138 0.000 2.865 344 I HA 0.753 nan 4.170 nan 0.000 0.302 344 I C -1.704 174.516 176.117 0.172 0.000 1.140 344 I CA -1.344 60.030 61.300 0.122 0.000 1.021 344 I CB 4.571 42.593 38.000 0.037 0.000 1.233 344 I HN 0.772 9.050 8.210 0.112 0.000 0.427 345 G N 1.261 110.152 108.800 0.152 0.000 2.336 345 G HA2 0.075 nan 3.960 nan 0.000 0.286 345 G HA3 0.075 nan 3.960 nan 0.000 0.286 345 G C -2.542 172.429 174.900 0.119 0.000 1.269 345 G CA 0.518 45.712 45.100 0.156 0.000 0.873 345 G HN -0.049 8.315 8.290 0.124 0.000 0.494 346 S N -0.862 114.901 115.700 0.105 0.000 2.593 346 S HA 0.260 nan 4.470 nan 0.000 0.269 346 S C 1.411 176.051 174.600 0.067 0.000 1.334 346 S CA -0.344 57.901 58.200 0.076 0.000 1.015 346 S CB 1.449 64.688 63.200 0.064 0.000 0.912 346 S HN -0.247 8.133 8.310 0.117 0.000 0.541 347 V N 4.830 124.773 119.914 0.049 0.000 2.546 347 V HA -0.310 nan 4.120 nan 0.000 0.254 347 V C 1.397 177.517 176.094 0.044 0.000 1.076 347 V CA 3.257 65.581 62.300 0.040 0.000 1.087 347 V CB -0.193 31.648 31.823 0.029 0.000 0.674 347 V HN 0.801 9.017 8.190 0.042 0.000 0.470 348 E N -1.050 119.182 120.200 0.053 0.000 2.016 348 E HA -0.225 nan 4.350 nan 0.000 0.200 348 E C 1.317 177.963 176.600 0.077 0.000 0.949 348 E CA 1.896 58.332 56.400 0.060 0.000 0.879 348 E CB -0.297 29.439 29.700 0.061 0.000 0.846 348 E HN -0.837 7.512 8.360 0.054 0.044 0.507 349 E N -1.326 118.940 120.200 0.111 0.000 2.348 349 E HA -0.481 nan 4.350 nan 0.000 0.234 349 E C 2.629 179.293 176.600 0.107 0.000 1.110 349 E CA 2.634 59.124 56.400 0.151 0.000 0.987 349 E CB -0.982 28.842 29.700 0.206 0.000 0.834 349 E HN 0.118 8.545 8.360 0.112 0.000 0.468 350 V N -0.881 119.082 119.914 0.081 0.000 2.261 350 V HA -0.417 nan 4.120 nan 0.000 0.246 350 V C 2.133 178.218 176.094 -0.016 0.000 1.047 350 V CA 4.353 66.672 62.300 0.032 0.000 1.015 350 V CB -1.055 30.791 31.823 0.039 0.000 0.642 350 V HN -0.057 8.170 8.190 0.088 0.015 0.446 351 E N -2.224 117.981 120.200 0.008 0.000 2.118 351 E HA -0.454 nan 4.350 nan 0.000 0.195 351 E C 2.181 178.781 176.600 0.001 0.000 0.992 351 E CA 2.965 59.367 56.400 0.002 0.000 0.804 351 E CB -0.878 28.835 29.700 0.022 0.000 0.741 351 E HN 0.373 8.749 8.360 0.028 0.000 0.458 352 K N -0.333 120.077 120.400 0.017 0.000 2.000 352 K HA -0.280 nan 4.320 nan 0.000 0.218 352 K C 2.938 179.448 176.600 -0.150 0.000 1.053 352 K CA 2.318 58.609 56.287 0.007 0.000 0.946 352 K CB -0.668 31.852 32.500 0.033 0.000 0.723 352 K HN -0.764 7.419 8.250 0.035 0.088 0.446 353 L N -5.523 115.565 121.223 -0.224 0.000 2.353 353 L HA -0.137 nan 4.340 nan 0.000 0.220 353 L C 2.321 178.970 176.870 -0.368 0.000 1.133 353 L CA 3.241 57.746 54.840 -0.558 0.000 0.798 353 L CB -0.935 40.627 42.059 -0.828 0.000 0.922 353 L HN -0.377 7.788 8.230 -0.109 0.000 0.445 354 E N -0.849 119.232 120.200 -0.198 0.000 2.274 354 E HA -0.220 nan 4.350 nan 0.000 0.194 354 E C 1.018 177.623 176.600 0.009 0.000 0.996 354 E CA 2.073 58.404 56.400 -0.115 0.000 0.840 354 E CB -0.511 29.145 29.700 -0.074 0.000 0.772 354 E HN 0.136 8.237 8.360 -0.155 0.166 0.491 355 K N -3.641 116.830 120.400 0.118 0.000 2.432 355 K HA -0.122 nan 4.320 nan 0.000 0.196 355 K C 1.041 177.859 176.600 0.363 0.000 1.038 355 K CA 0.887 57.316 56.287 0.238 0.000 0.986 355 K CB 0.543 33.226 32.500 0.305 0.000 0.782 355 K HN -0.143 7.968 8.250 0.074 0.184 0.485 356 Y N -1.002 119.257 120.300 -0.068 0.000 2.793 356 Y HA 0.067 nan 4.550 nan 0.000 0.374 356 Y C -0.941 174.890 175.900 -0.114 0.000 1.135 356 Y CA -2.494 55.564 58.100 -0.071 0.000 1.451 356 Y CB -1.708 36.723 38.460 -0.047 0.000 1.541 356 Y HN -0.519 7.774 8.280 0.327 0.183 0.546 357 L N -1.611 119.641 121.223 0.049 0.000 3.016 357 L HA 0.194 nan 4.340 nan 0.000 0.267 357 L C -0.737 176.117 176.870 -0.027 0.000 1.182 357 L CA -0.256 54.578 54.840 -0.010 0.000 0.997 357 L CB 1.605 43.660 42.059 -0.006 0.000 1.354 357 L HN -0.636 7.567 8.230 0.060 0.063 0.569 358 A N 0.000 122.804 122.820 -0.026 0.000 2.254 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 358 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 358 A HN 0.000 8.139 8.150 -0.019 0.000 0.486