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 1gtl_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AAPTAYTPLD VAQAYQFPEG LDGQGQCIAI IELGGGYDET SLAQYFASLG DATA SEQUENCE VSAPQVVSVS VDGATNQPTG DPNGPDGEVE LDIEVAGALA PGAKIAVYFA DATA SEQUENCE PNTDAGFLNA ITTAVHDPTH KPSIVSISWG GPEDSWAPAS IAAMNRAFLD DATA SEQUENCE AAALGVTVLA AAGDSGSTDG EQDGLYHVDF PAASPYVLAC GGTRLVASAG DATA SEQUENCE RIERETVWND GPDGGSTGGG VSRIFPLPSW QERANVPPSA NPGAGSGRGV DATA SEQUENCE PDVAGNADPA TGYEVVIDGE TTVIGGTSAV APLFAALVAR INQKLGKPVG DATA SEQUENCE YLNPTLYQLP PEVFHDITEG NNDIANRARI YQAGPGWDPC TGLGSPIGIR DATA SEQUENCE LLQALLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 A N 1.558 124.371 122.820 -0.012 0.000 2.331 2 A HA 0.883 5.195 4.320 -0.014 0.000 0.320 2 A C -2.612 174.949 177.584 -0.038 0.000 1.138 2 A CA -1.539 50.483 52.037 -0.024 0.000 0.790 2 A CB 0.542 19.523 19.000 -0.032 0.000 1.206 2 A HN 0.733 nan 8.150 nan 0.000 0.470 3 P HA 0.276 nan 4.420 nan 0.000 0.276 3 P C 0.047 177.287 177.300 -0.101 0.000 1.243 3 P CA 0.274 63.339 63.100 -0.060 0.000 0.768 3 P CB 0.988 32.663 31.700 -0.043 0.000 0.856 4 T N 0.175 114.639 114.554 -0.149 0.000 2.735 4 T HA 0.881 5.223 4.350 -0.014 0.000 0.262 4 T C -0.370 174.154 174.700 -0.293 0.000 0.955 4 T CA -0.821 61.137 62.100 -0.236 0.000 1.022 4 T CB 1.360 70.037 68.868 -0.318 0.000 1.455 4 T HN 0.630 nan 8.240 nan 0.000 0.583 5 A N -0.506 122.038 122.820 -0.461 0.000 2.583 5 A HA 0.661 4.973 4.320 -0.014 0.000 0.292 5 A C -2.191 175.035 177.584 -0.595 0.000 1.045 5 A CA -1.051 50.731 52.037 -0.425 0.000 0.672 5 A CB 0.487 19.357 19.000 -0.217 0.000 1.283 5 A HN 0.794 nan 8.150 nan 0.000 0.419 6 Y N -0.332 119.828 120.300 -0.234 0.000 2.634 6 Y HA 0.719 5.263 4.550 -0.010 0.000 0.340 6 Y C 1.123 176.934 175.900 -0.149 0.000 1.058 6 Y CA 0.014 57.985 58.100 -0.214 0.000 1.081 6 Y CB 2.052 40.330 38.460 -0.303 0.000 1.295 6 Y HN 0.917 nan 8.280 nan 0.000 0.487 7 T N -2.771 111.828 114.554 0.074 0.000 2.884 7 T HA 0.343 4.685 4.350 -0.014 0.000 0.277 7 T C -2.303 172.453 174.700 0.094 0.000 0.976 7 T CA -2.085 60.055 62.100 0.067 0.000 0.956 7 T CB 1.555 70.408 68.868 -0.026 0.000 1.113 7 T HN 0.291 nan 8.240 nan 0.000 0.554 8 P HA 0.158 nan 4.420 nan 0.000 0.222 8 P C 1.460 178.723 177.300 -0.062 0.000 1.153 8 P CA 0.554 63.720 63.100 0.111 0.000 0.798 8 P CB -0.110 31.670 31.700 0.132 0.000 0.796 9 L N -0.717 120.456 121.223 -0.084 0.000 2.109 9 L HA -0.129 4.202 4.340 -0.014 0.000 0.207 9 L C 1.977 178.751 176.870 -0.160 0.000 1.086 9 L CA 1.372 56.133 54.840 -0.133 0.000 0.760 9 L CB -0.940 41.063 42.059 -0.094 0.000 0.910 9 L HN -0.029 nan 8.230 nan 0.000 0.437 10 D N -0.096 120.233 120.400 -0.118 0.000 2.097 10 D HA -0.157 4.475 4.640 -0.014 0.000 0.195 10 D C 2.355 178.477 176.300 -0.296 0.000 0.989 10 D CA 1.312 55.234 54.000 -0.130 0.000 0.827 10 D CB -0.106 40.702 40.800 0.012 0.000 0.966 10 D HN 0.136 nan 8.370 nan 0.000 0.456 11 V N 1.737 121.417 119.914 -0.390 0.000 2.407 11 V HA -0.231 3.880 4.120 -0.014 0.000 0.248 11 V C 2.582 178.346 176.094 -0.550 0.000 1.055 11 V CA 1.677 63.614 62.300 -0.605 0.000 1.049 11 V CB -0.650 30.873 31.823 -0.500 0.000 0.662 11 V HN 0.163 nan 8.190 nan 0.000 0.455 12 A N -1.097 121.413 122.820 -0.517 0.000 1.865 12 A HA -0.296 4.016 4.320 -0.014 0.000 0.217 12 A C 2.199 179.609 177.584 -0.291 0.000 1.191 12 A CA 1.907 53.446 52.037 -0.829 0.000 0.623 12 A CB -0.610 17.720 19.000 -1.116 0.000 0.826 12 A HN 0.486 nan 8.150 nan 0.000 0.444 13 Q N -0.518 119.147 119.800 -0.224 0.000 2.062 13 Q HA -0.262 4.069 4.340 -0.014 0.000 0.209 13 Q C 2.478 178.435 176.000 -0.073 0.000 0.996 13 Q CA 2.065 57.810 55.803 -0.096 0.000 0.859 13 Q CB -0.865 27.811 28.738 -0.104 0.000 0.920 13 Q HN 0.632 nan 8.270 nan 0.000 0.415 14 A N 0.061 122.755 122.820 -0.209 0.000 1.884 14 A HA -0.213 4.098 4.320 -0.014 0.000 0.219 14 A C 1.679 179.269 177.584 0.009 0.000 1.197 14 A CA 1.731 53.631 52.037 -0.229 0.000 0.637 14 A CB -1.269 17.382 19.000 -0.582 0.000 0.827 14 A HN 0.578 nan 8.150 nan 0.000 0.450 15 Y N -0.455 119.890 120.300 0.075 0.000 2.471 15 Y HA 0.181 4.724 4.550 -0.011 0.000 0.321 15 Y C 0.403 176.429 175.900 0.210 0.000 1.195 15 Y CA -0.069 58.138 58.100 0.177 0.000 1.272 15 Y CB -0.515 38.150 38.460 0.343 0.000 1.097 15 Y HN 0.458 nan 8.280 nan 0.000 0.507 16 Q N 0.261 120.231 119.800 0.283 0.000 2.431 16 Q HA -0.240 4.092 4.340 -0.014 0.000 0.344 16 Q C -0.810 175.340 176.000 0.250 0.000 1.384 16 Q CA 0.085 56.009 55.803 0.201 0.000 0.984 16 Q CB -1.393 27.412 28.738 0.112 0.000 1.204 16 Q HN 0.366 nan 8.270 nan 0.000 0.392 17 F N 1.765 121.750 119.950 0.058 0.000 2.529 17 F HA 0.117 4.636 4.527 -0.012 0.000 0.365 17 F C -1.293 174.519 175.800 0.019 0.000 1.102 17 F CA -1.858 56.171 58.000 0.048 0.000 1.271 17 F CB 0.315 39.354 39.000 0.066 0.000 1.120 17 F HN 0.121 nan 8.300 nan 0.000 0.579 18 P HA -0.008 nan 4.420 nan 0.000 0.264 18 P C -0.577 176.778 177.300 0.092 0.000 1.236 18 P CA -0.114 63.018 63.100 0.053 0.000 0.811 18 P CB 0.098 31.788 31.700 -0.016 0.000 0.840 19 E N 2.271 122.519 120.200 0.080 0.000 2.392 19 E HA 0.332 4.674 4.350 -0.014 0.000 0.256 19 E C 0.768 177.395 176.600 0.045 0.000 1.145 19 E CA -0.474 55.967 56.400 0.068 0.000 0.929 19 E CB -0.111 29.620 29.700 0.051 0.000 0.998 19 E HN 0.566 nan 8.360 nan 0.000 0.442 20 G N 0.944 109.768 108.800 0.039 0.000 2.136 20 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.242 20 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.242 20 G C -0.269 174.647 174.900 0.027 0.000 0.989 20 G CA 0.362 45.478 45.100 0.026 0.000 0.682 20 G HN 0.369 nan 8.290 nan 0.000 0.522 21 L N -0.110 121.137 121.223 0.040 0.000 2.455 21 L HA 0.597 4.929 4.340 -0.014 0.000 0.264 21 L C 0.079 176.981 176.870 0.053 0.000 0.968 21 L CA -0.376 54.486 54.840 0.038 0.000 0.827 21 L CB 2.094 44.173 42.059 0.033 0.000 1.317 21 L HN 0.187 nan 8.230 nan 0.000 0.407 22 D N -0.197 120.227 120.400 0.041 0.000 2.510 22 D HA 0.229 4.861 4.640 -0.014 0.000 0.234 22 D C 1.030 177.353 176.300 0.039 0.000 1.178 22 D CA 0.574 54.600 54.000 0.044 0.000 0.816 22 D CB 1.228 42.042 40.800 0.023 0.000 1.143 22 D HN 0.664 nan 8.370 nan 0.000 0.526 23 G N 0.609 109.429 108.800 0.033 0.000 2.184 23 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.206 23 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.206 23 G C 0.091 175.001 174.900 0.017 0.000 0.995 23 G CA 0.050 45.168 45.100 0.029 0.000 0.651 23 G HN 0.585 nan 8.290 nan 0.000 0.511 24 Q N 0.192 119.998 119.800 0.011 0.000 2.342 24 Q HA 0.317 4.649 4.340 -0.014 0.000 0.330 24 Q C 1.685 177.691 176.000 0.010 0.000 1.117 24 Q CA 1.838 57.645 55.803 0.006 0.000 1.010 24 Q CB -0.128 28.613 28.738 0.004 0.000 1.204 24 Q HN 1.781 nan 8.270 nan 0.000 0.400 25 G N 2.029 110.836 108.800 0.010 0.000 2.189 25 G HA2 -0.318 3.633 3.960 -0.014 0.000 0.267 25 G HA3 -0.318 3.633 3.960 -0.014 0.000 0.267 25 G C 0.014 174.925 174.900 0.019 0.000 0.975 25 G CA 0.741 45.849 45.100 0.013 0.000 0.644 25 G HN 0.622 nan 8.290 nan 0.000 0.537 26 Q N -0.776 119.037 119.800 0.021 0.000 2.248 26 Q HA 0.730 5.062 4.340 -0.014 0.000 0.263 26 Q C -0.331 175.691 176.000 0.036 0.000 1.007 26 Q CA -0.273 55.546 55.803 0.028 0.000 0.877 26 Q CB 1.905 30.659 28.738 0.026 0.000 1.315 26 Q HN 0.781 nan 8.270 nan 0.000 0.454 27 C N 4.073 123.402 119.300 0.048 0.000 2.505 27 C HA 0.649 5.101 4.460 -0.014 0.000 0.342 27 C C -1.163 173.868 174.990 0.069 0.000 1.121 27 C CA -0.670 58.386 59.018 0.063 0.000 1.306 27 C CB -0.465 27.329 27.740 0.091 0.000 1.897 27 C HN 0.819 nan 8.230 nan 0.000 0.446 28 I N 5.717 126.324 120.570 0.062 0.000 2.331 28 I HA 0.552 4.714 4.170 -0.014 0.000 0.292 28 I C 0.713 176.884 176.117 0.090 0.000 0.998 28 I CA -0.036 61.304 61.300 0.068 0.000 1.267 28 I CB 1.449 39.483 38.000 0.057 0.000 1.386 28 I HN 0.822 nan 8.210 nan 0.000 0.476 29 A N 8.019 130.914 122.820 0.125 0.000 2.317 29 A HA 0.823 5.134 4.320 -0.014 0.000 0.327 29 A C -0.525 177.154 177.584 0.158 0.000 1.178 29 A CA -0.513 51.659 52.037 0.225 0.000 0.817 29 A CB 0.696 19.870 19.000 0.291 0.000 1.189 29 A HN 0.690 nan 8.150 nan 0.000 0.489 30 I N 3.608 124.280 120.570 0.170 0.000 2.436 30 I HA 0.286 4.448 4.170 -0.014 0.000 0.289 30 I C -0.749 175.434 176.117 0.110 0.000 1.010 30 I CA -0.708 60.654 61.300 0.103 0.000 1.098 30 I CB 1.648 39.669 38.000 0.035 0.000 1.266 30 I HN 0.400 nan 8.210 nan 0.000 0.434 31 I N 5.705 126.340 120.570 0.109 0.000 2.371 31 I HA 0.297 4.459 4.170 -0.014 0.000 0.290 31 I C 0.138 176.224 176.117 -0.052 0.000 1.028 31 I CA -0.202 61.125 61.300 0.044 0.000 1.345 31 I CB 0.625 38.687 38.000 0.104 0.000 1.407 31 I HN 0.519 nan 8.210 nan 0.000 0.501 32 E N 7.037 127.082 120.200 -0.259 0.000 2.246 32 E HA 0.368 4.710 4.350 -0.014 0.000 0.266 32 E C -0.228 176.038 176.600 -0.557 0.000 0.880 32 E CA -0.476 55.721 56.400 -0.339 0.000 0.762 32 E CB 2.586 32.064 29.700 -0.371 0.000 1.180 32 E HN 0.460 nan 8.360 nan 0.000 0.416 33 L N 1.261 121.784 121.223 -1.167 0.000 2.928 33 L HA 0.495 4.827 4.340 -0.014 0.000 0.246 33 L C 0.646 177.248 176.870 -0.447 0.000 1.239 33 L CA -0.275 54.034 54.840 -0.885 0.000 1.035 33 L CB 0.473 41.778 42.059 -1.256 0.000 1.360 33 L HN 0.587 nan 8.230 nan 0.000 0.529 34 G N -1.886 106.874 108.800 -0.067 0.000 2.325 34 G HA2 0.432 4.384 3.960 -0.014 0.000 0.297 34 G HA3 0.432 4.384 3.960 -0.014 0.000 0.297 34 G C -0.343 174.757 174.900 0.334 0.000 1.448 34 G CA -0.091 45.111 45.100 0.169 0.000 0.838 34 G HN 0.296 nan 8.290 nan 0.000 0.579 35 G N -1.328 107.614 108.800 0.237 0.000 2.752 35 G HA2 0.518 4.469 3.960 -0.014 0.000 0.234 35 G HA3 0.518 4.469 3.960 -0.014 0.000 0.234 35 G C 0.639 175.689 174.900 0.249 0.000 1.367 35 G CA 0.893 46.125 45.100 0.220 0.000 0.879 35 G HN 2.503 nan 8.290 nan 0.000 0.563 36 G N -2.255 106.676 108.800 0.218 0.000 2.782 36 G HA2 0.939 4.891 3.960 -0.014 0.000 0.304 36 G HA3 0.939 4.891 3.960 -0.014 0.000 0.304 36 G C -1.228 173.845 174.900 0.288 0.000 1.315 36 G CA 0.294 45.505 45.100 0.185 0.000 0.791 36 G HN 2.171 nan 8.290 nan 0.000 0.519 37 Y N -0.169 120.236 120.300 0.174 0.000 2.433 37 Y HA 0.659 5.201 4.550 -0.014 0.000 0.337 37 Y C -1.219 174.725 175.900 0.074 0.000 1.026 37 Y CA -2.093 56.081 58.100 0.125 0.000 1.037 37 Y CB 1.262 39.817 38.460 0.158 0.000 1.245 37 Y HN 0.657 nan 8.280 nan 0.000 0.443 38 D N 1.910 122.450 120.400 0.234 0.000 2.198 38 D HA 0.244 4.875 4.640 -0.014 0.000 0.245 38 D C 0.075 176.499 176.300 0.207 0.000 1.079 38 D CA -0.592 53.494 54.000 0.144 0.000 0.854 38 D CB 1.779 42.621 40.800 0.069 0.000 1.148 38 D HN 0.714 nan 8.370 nan 0.000 0.456 39 E N 1.458 121.776 120.200 0.197 0.000 2.333 39 E HA -0.158 4.183 4.350 -0.014 0.000 0.198 39 E C 1.217 177.895 176.600 0.130 0.000 1.007 39 E CA 0.772 57.286 56.400 0.191 0.000 0.845 39 E CB 0.078 29.877 29.700 0.165 0.000 0.766 39 E HN 0.578 nan 8.360 nan 0.000 0.507 40 T N 0.078 114.688 114.554 0.093 0.000 2.732 40 T HA -0.099 4.243 4.350 -0.014 0.000 0.261 40 T C 2.102 176.841 174.700 0.065 0.000 1.040 40 T CA 1.308 63.450 62.100 0.070 0.000 1.145 40 T CB -0.044 68.853 68.868 0.048 0.000 0.866 40 T HN 0.072 nan 8.240 nan 0.000 0.427 41 S N 1.387 117.119 115.700 0.052 0.000 2.370 41 S HA 0.004 4.466 4.470 -0.014 0.000 0.226 41 S C 2.005 176.608 174.600 0.004 0.000 1.033 41 S CA 0.901 59.112 58.200 0.018 0.000 1.011 41 S CB -0.458 62.737 63.200 -0.008 0.000 0.852 41 S HN 0.355 nan 8.310 nan 0.000 0.457 42 L N 1.129 122.375 121.223 0.038 0.000 1.994 42 L HA -0.151 4.181 4.340 -0.014 0.000 0.208 42 L C 2.902 179.853 176.870 0.136 0.000 1.071 42 L CA 1.397 56.254 54.840 0.029 0.000 0.745 42 L CB -0.911 41.256 42.059 0.180 0.000 0.892 42 L HN 0.343 nan 8.230 nan 0.000 0.431 43 A N -0.357 122.589 122.820 0.211 0.000 1.940 43 A HA -0.310 4.002 4.320 -0.014 0.000 0.219 43 A C 2.253 179.932 177.584 0.158 0.000 1.176 43 A CA 2.096 54.270 52.037 0.227 0.000 0.631 43 A CB -0.661 18.432 19.000 0.154 0.000 0.814 43 A HN 0.566 nan 8.150 nan 0.000 0.446 44 Q N -2.162 117.700 119.800 0.103 0.000 2.119 44 Q HA -0.208 4.124 4.340 -0.014 0.000 0.201 44 Q C 1.893 177.943 176.000 0.084 0.000 0.972 44 Q CA 1.827 57.677 55.803 0.078 0.000 0.847 44 Q CB -0.305 28.469 28.738 0.060 0.000 0.903 44 Q HN 0.794 nan 8.270 nan 0.000 0.433 45 Y N -0.549 119.670 120.300 -0.135 0.000 2.206 45 Y HA -0.164 4.377 4.550 -0.014 0.000 0.292 45 Y C 1.481 177.253 175.900 -0.213 0.000 1.123 45 Y CA 1.266 59.224 58.100 -0.236 0.000 1.142 45 Y CB -0.035 38.175 38.460 -0.418 0.000 1.006 45 Y HN 0.116 nan 8.280 nan 0.000 0.518 46 F N -0.002 120.018 119.950 0.116 0.000 2.269 46 F HA -0.183 4.336 4.527 -0.013 0.000 0.301 46 F C 2.395 178.173 175.800 -0.037 0.000 1.082 46 F CA 1.046 59.052 58.000 0.009 0.000 1.360 46 F CB -1.101 37.928 39.000 0.048 0.000 1.041 46 F HN 0.159 nan 8.300 nan 0.000 0.512 47 A N -0.204 122.695 122.820 0.131 0.000 1.874 47 A HA -0.114 4.198 4.320 -0.014 0.000 0.214 47 A C 2.360 179.941 177.584 -0.003 0.000 1.189 47 A CA 1.451 53.527 52.037 0.064 0.000 0.615 47 A CB -1.230 17.807 19.000 0.061 0.000 0.830 47 A HN 0.337 nan 8.150 nan 0.000 0.443 48 S N -0.162 115.513 115.700 -0.041 0.000 2.440 48 S HA -0.070 4.392 4.470 -0.014 0.000 0.240 48 S C 1.394 175.902 174.600 -0.154 0.000 1.014 48 S CA 1.542 59.687 58.200 -0.091 0.000 0.980 48 S CB -0.491 62.648 63.200 -0.102 0.000 0.775 48 S HN 0.406 nan 8.310 nan 0.000 0.499 49 L N 0.765 121.872 121.223 -0.193 0.000 2.667 49 L HA 0.353 4.684 4.340 -0.014 0.000 0.232 49 L C 1.570 178.394 176.870 -0.076 0.000 1.138 49 L CA 0.151 54.877 54.840 -0.191 0.000 0.921 49 L CB -0.392 41.492 42.059 -0.291 0.000 1.180 49 L HN 0.544 nan 8.230 nan 0.000 0.487 50 G N 1.112 109.889 108.800 -0.038 0.000 2.283 50 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.280 50 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.280 50 G C -0.051 174.854 174.900 0.008 0.000 1.029 50 G CA 0.342 45.436 45.100 -0.011 0.000 0.840 50 G HN 0.175 nan 8.290 nan 0.000 0.505 51 V N 0.441 120.378 119.914 0.039 0.000 2.715 51 V HA 0.697 4.808 4.120 -0.014 0.000 0.310 51 V C 0.789 176.915 176.094 0.054 0.000 1.054 51 V CA -0.187 62.145 62.300 0.055 0.000 0.928 51 V CB 2.115 34.007 31.823 0.114 0.000 1.007 51 V HN 0.829 nan 8.190 nan 0.000 0.437 52 S N 3.247 118.943 115.700 -0.006 0.000 2.505 52 S HA 0.604 5.066 4.470 -0.014 0.000 0.276 52 S C 0.283 174.786 174.600 -0.163 0.000 1.274 52 S CA -0.242 57.934 58.200 -0.041 0.000 1.053 52 S CB 1.035 64.208 63.200 -0.044 0.000 0.919 52 S HN 1.312 nan 8.310 nan 0.000 0.490 53 A N 5.480 128.195 122.820 -0.174 0.000 2.566 53 A HA 0.380 4.691 4.320 -0.014 0.000 0.245 53 A C -1.269 176.021 177.584 -0.491 0.000 1.056 53 A CA -0.797 50.940 52.037 -0.499 0.000 0.757 53 A CB -0.671 18.250 19.000 -0.130 0.000 0.979 53 A HN 0.772 nan 8.150 nan 0.000 0.508 54 P HA 0.172 nan 4.420 nan 0.000 0.278 54 P C -0.801 176.355 177.300 -0.240 0.000 1.258 54 P CA -0.467 62.408 63.100 -0.376 0.000 0.811 54 P CB 0.634 32.114 31.700 -0.366 0.000 1.063 55 Q N 0.217 119.941 119.800 -0.126 0.000 2.286 55 Q HA 0.284 4.616 4.340 -0.014 0.000 0.267 55 Q C -0.433 175.533 176.000 -0.056 0.000 1.028 55 Q CA -0.151 55.616 55.803 -0.060 0.000 0.901 55 Q CB 0.624 29.349 28.738 -0.020 0.000 1.183 55 Q HN 0.212 nan 8.270 nan 0.000 0.392 56 V N 3.789 123.682 119.914 -0.035 0.000 2.513 56 V HA 0.542 4.654 4.120 -0.014 0.000 0.299 56 V C -0.188 175.925 176.094 0.031 0.000 1.035 56 V CA -0.686 61.578 62.300 -0.060 0.000 0.889 56 V CB 1.797 33.520 31.823 -0.167 0.000 0.988 56 V HN 0.595 nan 8.190 nan 0.000 0.440 57 V N 1.458 121.377 119.914 0.009 0.000 2.925 57 V HA 0.785 4.897 4.120 -0.014 0.000 0.311 57 V C -0.368 175.753 176.094 0.045 0.000 1.104 57 V CA -0.492 61.837 62.300 0.047 0.000 0.954 57 V CB 2.005 33.810 31.823 -0.029 0.000 1.022 57 V HN 0.674 nan 8.190 nan 0.000 0.427 58 S N 1.745 117.523 115.700 0.130 0.000 2.608 58 S HA 0.857 5.319 4.470 -0.014 0.000 0.291 58 S C -0.566 174.028 174.600 -0.010 0.000 1.146 58 S CA -0.605 57.700 58.200 0.174 0.000 1.043 58 S CB 1.765 65.132 63.200 0.277 0.000 1.037 58 S HN 0.850 nan 8.310 nan 0.000 0.520 59 V N 2.205 122.093 119.914 -0.044 0.000 2.524 59 V HA 0.387 4.498 4.120 -0.014 0.000 0.297 59 V C -0.090 176.070 176.094 0.110 0.000 1.035 59 V CA -0.684 61.573 62.300 -0.071 0.000 0.867 59 V CB 1.906 33.503 31.823 -0.375 0.000 1.004 59 V HN 0.867 nan 8.190 nan 0.000 0.426 60 S N 4.678 120.446 115.700 0.112 0.000 2.505 60 S HA 0.590 5.051 4.470 -0.014 0.000 0.276 60 S C -0.540 174.143 174.600 0.139 0.000 1.274 60 S CA -0.255 58.017 58.200 0.120 0.000 1.053 60 S CB 0.739 63.975 63.200 0.060 0.000 0.919 60 S HN 0.515 nan 8.310 nan 0.000 0.490 61 V N 4.992 124.997 119.914 0.152 0.000 2.604 61 V HA 0.346 4.458 4.120 -0.014 0.000 0.305 61 V C -0.482 175.669 176.094 0.094 0.000 1.043 61 V CA -0.728 61.654 62.300 0.137 0.000 0.888 61 V CB 1.679 33.600 31.823 0.165 0.000 0.995 61 V HN 1.005 nan 8.190 nan 0.000 0.429 62 D N 4.095 124.539 120.400 0.074 0.000 2.702 62 D HA -0.193 4.438 4.640 -0.014 0.000 0.233 62 D C 1.209 177.535 176.300 0.044 0.000 1.164 62 D CA 1.959 55.992 54.000 0.054 0.000 0.638 62 D CB -1.082 39.750 40.800 0.054 0.000 1.041 62 D HN 1.348 nan 8.370 nan 0.000 0.422 63 G N -0.920 107.905 108.800 0.041 0.000 2.956 63 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.210 63 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.210 63 G C 0.649 175.559 174.900 0.017 0.000 1.316 63 G CA 0.511 45.626 45.100 0.024 0.000 0.819 63 G HN 1.416 nan 8.290 nan 0.000 0.544 64 A N 1.144 123.982 122.820 0.030 0.000 2.609 64 A HA 0.512 4.824 4.320 -0.014 0.000 0.232 64 A C 1.043 178.623 177.584 -0.006 0.000 1.041 64 A CA 2.463 54.514 52.037 0.023 0.000 0.753 64 A CB -0.192 18.856 19.000 0.080 0.000 0.966 64 A HN 2.281 nan 8.150 nan 0.000 0.510 65 T N -0.577 113.893 114.554 -0.139 0.000 2.669 65 T HA 0.463 4.804 4.350 -0.014 0.000 0.283 65 T C -0.220 173.993 174.700 -0.813 0.000 1.019 65 T CA -0.739 61.181 62.100 -0.300 0.000 1.039 65 T CB 0.876 69.607 68.868 -0.228 0.000 1.374 65 T HN 0.513 nan 8.240 nan 0.000 0.523 66 N N 2.033 120.179 118.700 -0.923 0.000 2.448 66 N HA 0.161 4.893 4.740 -0.014 0.000 0.250 66 N C -0.816 174.301 175.510 -0.655 0.000 1.136 66 N CA -0.097 52.197 53.050 -1.260 0.000 0.953 66 N CB -0.070 37.904 38.487 -0.855 0.000 1.251 66 N HN 0.426 nan 8.380 nan 0.000 0.502 67 Q N 3.975 123.461 119.800 -0.524 0.000 2.849 67 Q HA 0.322 4.654 4.340 -0.014 0.000 0.289 67 Q C -2.360 173.569 176.000 -0.119 0.000 1.012 67 Q CA -1.611 54.044 55.803 -0.246 0.000 0.899 67 Q CB 1.234 29.867 28.738 -0.175 0.000 1.235 67 Q HN 0.513 nan 8.270 nan 0.000 0.457 68 P HA -0.021 nan 4.420 nan 0.000 0.266 68 P C 0.734 178.027 177.300 -0.012 0.000 1.195 68 P CA 0.330 63.417 63.100 -0.021 0.000 0.768 68 P CB 0.745 32.429 31.700 -0.028 0.000 0.838 69 T N -1.926 112.637 114.554 0.015 0.000 3.105 69 T HA 0.281 4.623 4.350 -0.014 0.000 0.253 69 T C 1.423 176.128 174.700 0.010 0.000 1.047 69 T CA 0.483 62.590 62.100 0.012 0.000 0.944 69 T CB -0.734 68.150 68.868 0.026 0.000 1.016 69 T HN 0.625 nan 8.240 nan 0.000 0.544 70 G N 1.593 110.399 108.800 0.010 0.000 2.302 70 G HA2 -0.295 3.656 3.960 -0.014 0.000 0.263 70 G HA3 -0.295 3.656 3.960 -0.014 0.000 0.263 70 G C -0.045 174.860 174.900 0.010 0.000 0.995 70 G CA 0.312 45.416 45.100 0.007 0.000 0.622 70 G HN 0.727 nan 8.290 nan 0.000 0.538 71 D N 1.306 121.714 120.400 0.014 0.000 2.365 71 D HA 0.421 5.053 4.640 -0.014 0.000 0.237 71 D C -0.157 176.150 176.300 0.011 0.000 1.190 71 D CA -1.977 52.030 54.000 0.012 0.000 0.867 71 D CB 1.290 42.099 40.800 0.015 0.000 1.050 71 D HN 0.188 nan 8.370 nan 0.000 0.491 72 P HA -0.110 nan 4.420 nan 0.000 0.225 72 P C 0.510 177.806 177.300 -0.007 0.000 1.148 72 P CA 0.648 63.745 63.100 -0.004 0.000 0.779 72 P CB 0.408 32.102 31.700 -0.010 0.000 0.780 73 N N -0.581 118.118 118.700 -0.002 0.000 2.270 73 N HA 0.156 4.887 4.740 -0.014 0.000 0.198 73 N C 0.769 176.280 175.510 0.002 0.000 1.117 73 N CA -0.038 53.011 53.050 -0.002 0.000 0.845 73 N CB 0.170 38.657 38.487 0.001 0.000 0.980 73 N HN 0.068 nan 8.380 nan 0.000 0.486 74 G N -0.612 108.193 108.800 0.009 0.000 3.175 74 G HA2 0.269 4.220 3.960 -0.014 0.000 0.255 74 G HA3 0.269 4.220 3.960 -0.014 0.000 0.255 74 G C -1.665 173.252 174.900 0.029 0.000 1.352 74 G CA -0.989 44.123 45.100 0.021 0.000 1.037 74 G HN -0.112 nan 8.290 nan 0.000 0.556 75 P HA -0.267 nan 4.420 nan 0.000 0.226 75 P C 0.793 178.157 177.300 0.106 0.000 1.154 75 P CA 1.928 65.094 63.100 0.110 0.000 0.918 75 P CB 0.022 31.848 31.700 0.211 0.000 0.790 76 D N -0.295 120.167 120.400 0.103 0.000 2.170 76 D HA -0.171 4.461 4.640 -0.014 0.000 0.193 76 D C 2.358 178.689 176.300 0.052 0.000 1.004 76 D CA 1.840 55.900 54.000 0.101 0.000 0.860 76 D CB -1.275 39.567 40.800 0.071 0.000 0.931 76 D HN 0.310 nan 8.370 nan 0.000 0.448 77 G N 0.777 109.583 108.800 0.009 0.000 2.553 77 G HA2 -0.371 3.581 3.960 -0.014 0.000 0.218 77 G HA3 -0.371 3.581 3.960 -0.014 0.000 0.218 77 G C 1.580 176.445 174.900 -0.058 0.000 1.195 77 G CA 1.344 46.423 45.100 -0.035 0.000 0.779 77 G HN 0.346 nan 8.290 nan 0.000 0.577 78 E N -0.025 120.131 120.200 -0.074 0.000 2.110 78 E HA -0.084 4.257 4.350 -0.014 0.000 0.193 78 E C 2.539 179.122 176.600 -0.029 0.000 0.988 78 E CA 1.218 57.542 56.400 -0.128 0.000 0.804 78 E CB -0.306 29.216 29.700 -0.296 0.000 0.745 78 E HN 0.249 nan 8.360 nan 0.000 0.458 79 V N 0.778 120.739 119.914 0.078 0.000 2.379 79 V HA -0.156 3.955 4.120 -0.014 0.000 0.245 79 V C 2.125 178.260 176.094 0.068 0.000 1.044 79 V CA 2.084 64.467 62.300 0.139 0.000 1.036 79 V CB -0.452 31.540 31.823 0.281 0.000 0.664 79 V HN 0.287 nan 8.190 nan 0.000 0.453 80 E N 0.026 120.248 120.200 0.036 0.000 2.076 80 E HA -0.169 4.173 4.350 -0.014 0.000 0.190 80 E C 2.141 178.658 176.600 -0.139 0.000 0.979 80 E CA 1.121 57.496 56.400 -0.041 0.000 0.807 80 E CB -0.208 29.465 29.700 -0.045 0.000 0.761 80 E HN 0.450 nan 8.360 nan 0.000 0.454 81 L N 2.285 123.423 121.223 -0.141 0.000 1.971 81 L HA -0.246 4.086 4.340 -0.014 0.000 0.215 81 L C 1.508 178.276 176.870 -0.171 0.000 1.072 81 L CA 2.192 56.920 54.840 -0.188 0.000 0.758 81 L CB -0.616 41.340 42.059 -0.172 0.000 0.889 81 L HN -0.071 nan 8.230 nan 0.000 0.433 82 D N 0.094 120.422 120.400 -0.120 0.000 2.133 82 D HA -0.249 4.382 4.640 -0.014 0.000 0.192 82 D C 2.276 178.539 176.300 -0.062 0.000 1.001 82 D CA 2.427 56.374 54.000 -0.087 0.000 0.844 82 D CB -0.375 40.405 40.800 -0.033 0.000 0.944 82 D HN 0.539 nan 8.370 nan 0.000 0.447 83 I N 0.477 121.009 120.570 -0.064 0.000 2.353 83 I HA -0.182 3.980 4.170 -0.014 0.000 0.248 83 I C 2.280 178.417 176.117 0.032 0.000 1.119 83 I CA 0.899 62.181 61.300 -0.031 0.000 1.417 83 I CB -0.139 37.798 38.000 -0.104 0.000 1.078 83 I HN -0.033 nan 8.210 nan 0.000 0.421 84 E N 0.413 120.551 120.200 -0.102 0.000 2.028 84 E HA -0.164 4.177 4.350 -0.014 0.000 0.191 84 E C 2.336 178.969 176.600 0.055 0.000 0.988 84 E CA 1.383 57.683 56.400 -0.165 0.000 0.799 84 E CB 0.026 29.366 29.700 -0.600 0.000 0.755 84 E HN 0.192 nan 8.360 nan 0.000 0.447 85 V N 1.293 121.186 119.914 -0.034 0.000 2.255 85 V HA -0.317 3.795 4.120 -0.014 0.000 0.247 85 V C 2.285 178.412 176.094 0.056 0.000 1.051 85 V CA 1.994 64.284 62.300 -0.016 0.000 1.018 85 V CB -0.859 30.839 31.823 -0.208 0.000 0.641 85 V HN 0.370 nan 8.190 nan 0.000 0.445 86 A N 0.559 123.406 122.820 0.044 0.000 1.865 86 A HA -0.139 4.173 4.320 -0.014 0.000 0.217 86 A C 2.435 180.106 177.584 0.145 0.000 1.191 86 A CA 2.176 54.265 52.037 0.087 0.000 0.623 86 A CB -1.427 17.607 19.000 0.057 0.000 0.826 86 A HN 0.553 nan 8.150 nan 0.000 0.444 87 G N -0.916 108.014 108.800 0.216 0.000 2.432 87 G HA2 0.054 4.006 3.960 -0.014 0.000 0.219 87 G HA3 0.054 4.006 3.960 -0.014 0.000 0.219 87 G C 1.637 176.759 174.900 0.370 0.000 1.135 87 G CA 1.368 46.627 45.100 0.266 0.000 0.767 87 G HN 0.827 nan 8.290 nan 0.000 0.550 88 A N 0.330 123.453 122.820 0.505 0.000 1.968 88 A HA 0.230 4.541 4.320 -0.014 0.000 0.217 88 A C 2.302 179.984 177.584 0.164 0.000 1.169 88 A CA 0.850 53.116 52.037 0.382 0.000 0.638 88 A CB -0.213 18.943 19.000 0.259 0.000 0.812 88 A HN 0.352 nan 8.150 nan 0.000 0.446 89 L N -1.909 119.393 121.223 0.131 0.000 2.375 89 L HA 0.155 4.486 4.340 -0.014 0.000 0.215 89 L C 1.499 178.453 176.870 0.140 0.000 1.108 89 L CA 0.762 55.660 54.840 0.095 0.000 0.830 89 L CB 0.021 42.135 42.059 0.091 0.000 0.959 89 L HN 0.386 nan 8.230 nan 0.000 0.457 90 A N -0.640 122.252 122.820 0.121 0.000 2.992 90 A HA 0.330 4.641 4.320 -0.014 0.000 0.263 90 A C -1.559 176.046 177.584 0.034 0.000 0.928 90 A CA -0.598 51.494 52.037 0.091 0.000 1.061 90 A CB -0.210 18.853 19.000 0.104 0.000 1.173 90 A HN -0.042 nan 8.150 nan 0.000 0.482 91 P HA -0.237 nan 4.420 nan 0.000 0.218 91 P C 1.639 178.889 177.300 -0.084 0.000 1.147 91 P CA 2.194 65.240 63.100 -0.089 0.000 0.827 91 P CB -0.033 31.616 31.700 -0.085 0.000 0.778 92 G N 0.190 108.971 108.800 -0.032 0.000 2.402 92 G HA2 -0.034 3.918 3.960 -0.014 0.000 0.216 92 G HA3 -0.034 3.918 3.960 -0.014 0.000 0.216 92 G C 0.991 175.879 174.900 -0.020 0.000 1.162 92 G CA 0.775 45.861 45.100 -0.024 0.000 0.777 92 G HN 0.566 nan 8.290 nan 0.000 0.539 93 A N -0.321 122.495 122.820 -0.006 0.000 2.307 93 A HA 0.534 4.846 4.320 -0.014 0.000 0.271 93 A C 0.253 177.831 177.584 -0.011 0.000 1.188 93 A CA 0.192 52.232 52.037 0.004 0.000 0.810 93 A CB 0.228 19.242 19.000 0.022 0.000 1.123 93 A HN 0.278 nan 8.150 nan 0.000 0.509 94 K N 0.398 120.803 120.400 0.008 0.000 2.450 94 K HA 0.403 4.714 4.320 -0.014 0.000 0.257 94 K C -1.038 175.565 176.600 0.005 0.000 0.953 94 K CA -0.517 55.773 56.287 0.005 0.000 0.844 94 K CB 1.300 33.822 32.500 0.036 0.000 1.103 94 K HN 0.467 nan 8.250 nan 0.000 0.429 95 I N 2.124 122.678 120.570 -0.026 0.000 2.529 95 I HA 0.249 4.410 4.170 -0.014 0.000 0.284 95 I C 0.402 176.472 176.117 -0.080 0.000 1.082 95 I CA -0.494 60.782 61.300 -0.040 0.000 1.406 95 I CB 0.666 38.625 38.000 -0.068 0.000 1.405 95 I HN 0.631 nan 8.210 nan 0.000 0.548 96 A N 6.752 129.515 122.820 -0.095 0.000 2.702 96 A HA 0.561 4.872 4.320 -0.014 0.000 0.305 96 A C -0.603 176.812 177.584 -0.281 0.000 1.213 96 A CA -0.498 51.371 52.037 -0.279 0.000 0.745 96 A CB 0.474 19.289 19.000 -0.309 0.000 1.161 96 A HN 0.402 nan 8.150 nan 0.000 0.445 97 V N 2.733 122.492 119.914 -0.259 0.000 2.455 97 V HA 0.183 4.294 4.120 -0.014 0.000 0.273 97 V C -0.692 175.181 176.094 -0.368 0.000 1.045 97 V CA 0.201 62.365 62.300 -0.226 0.000 0.976 97 V CB -0.133 31.592 31.823 -0.164 0.000 0.993 97 V HN 0.650 nan 8.190 nan 0.000 0.475 98 Y N 4.949 125.119 120.300 -0.217 0.000 2.369 98 Y HA 0.573 5.114 4.550 -0.014 0.000 0.337 98 Y C -0.144 175.629 175.900 -0.213 0.000 0.961 98 Y CA -0.700 57.330 58.100 -0.117 0.000 1.186 98 Y CB 0.911 39.345 38.460 -0.042 0.000 1.139 98 Y HN 0.496 nan 8.280 nan 0.000 0.494 99 F N 2.343 122.346 119.950 0.089 0.000 2.404 99 F HA 0.769 5.287 4.527 -0.014 0.000 0.339 99 F C 0.319 176.121 175.800 0.003 0.000 1.105 99 F CA -0.645 57.363 58.000 0.014 0.000 1.087 99 F CB 1.376 40.374 39.000 -0.003 0.000 1.143 99 F HN 0.504 nan 8.300 nan 0.000 0.491 100 A N 3.525 126.410 122.820 0.108 0.000 2.606 100 A HA 0.794 5.106 4.320 -0.014 0.000 0.293 100 A C -3.016 174.562 177.584 -0.010 0.000 1.082 100 A CA -2.023 50.046 52.037 0.054 0.000 0.685 100 A CB 1.340 20.366 19.000 0.043 0.000 1.284 100 A HN 0.427 nan 8.150 nan 0.000 0.408 101 P HA 0.010 nan 4.420 nan 0.000 0.265 101 P C -0.451 176.831 177.300 -0.030 0.000 1.187 101 P CA 0.037 63.137 63.100 0.000 0.000 0.766 101 P CB 0.361 32.076 31.700 0.025 0.000 0.820 102 N N 2.489 121.163 118.700 -0.043 0.000 3.050 102 N HA 0.046 4.778 4.740 -0.014 0.000 0.289 102 N C -0.593 174.940 175.510 0.038 0.000 1.209 102 N CA 0.211 53.228 53.050 -0.055 0.000 1.154 102 N CB -0.555 37.904 38.487 -0.047 0.000 1.444 102 N HN 0.409 nan 8.380 nan 0.000 0.529 103 T N -2.102 112.505 114.554 0.088 0.000 2.887 103 T HA 0.331 4.673 4.350 -0.014 0.000 0.292 103 T C 0.678 175.527 174.700 0.248 0.000 1.087 103 T CA -0.703 61.478 62.100 0.135 0.000 1.009 103 T CB 1.242 70.167 68.868 0.096 0.000 1.203 103 T HN -0.126 nan 8.240 nan 0.000 0.518 104 D N 0.762 121.320 120.400 0.263 0.000 2.178 104 D HA 0.046 4.677 4.640 -0.014 0.000 0.201 104 D C 2.141 178.582 176.300 0.235 0.000 0.980 104 D CA 1.691 55.901 54.000 0.349 0.000 0.842 104 D CB -0.441 40.531 40.800 0.286 0.000 0.948 104 D HN 0.739 nan 8.370 nan 0.000 0.472 105 A N 0.125 123.041 122.820 0.159 0.000 2.072 105 A HA 0.202 4.514 4.320 -0.014 0.000 0.216 105 A C 2.261 179.915 177.584 0.116 0.000 1.156 105 A CA 1.370 53.471 52.037 0.107 0.000 0.701 105 A CB -0.545 18.498 19.000 0.072 0.000 0.816 105 A HN 0.285 nan 8.150 nan 0.000 0.458 106 G N -1.622 107.261 108.800 0.138 0.000 2.430 106 G HA2 -0.096 3.856 3.960 -0.014 0.000 0.216 106 G HA3 -0.096 3.856 3.960 -0.014 0.000 0.216 106 G C 1.455 176.458 174.900 0.171 0.000 1.146 106 G CA 0.733 45.902 45.100 0.114 0.000 0.793 106 G HN 0.488 nan 8.290 nan 0.000 0.537 107 F N 0.223 120.191 119.950 0.031 0.000 2.075 107 F HA -0.054 4.464 4.527 -0.014 0.000 0.297 107 F C 2.408 178.209 175.800 0.002 0.000 1.113 107 F CA 0.744 58.758 58.000 0.024 0.000 1.218 107 F CB 0.107 39.173 39.000 0.110 0.000 0.984 107 F HN 0.156 nan 8.300 nan 0.000 0.472 108 L N 1.325 122.651 121.223 0.171 0.000 1.994 108 L HA -0.284 4.048 4.340 -0.014 0.000 0.208 108 L C 1.918 178.796 176.870 0.012 0.000 1.071 108 L CA 1.913 56.745 54.840 -0.014 0.000 0.745 108 L CB -1.108 40.923 42.059 -0.047 0.000 0.892 108 L HN 0.040 nan 8.230 nan 0.000 0.431 109 N N 0.228 118.958 118.700 0.050 0.000 2.149 109 N HA -0.155 4.577 4.740 -0.014 0.000 0.188 109 N C 1.817 177.357 175.510 0.049 0.000 1.019 109 N CA 1.498 54.573 53.050 0.043 0.000 0.857 109 N CB -0.605 37.914 38.487 0.054 0.000 0.997 109 N HN 0.561 nan 8.380 nan 0.000 0.426 110 A N 1.281 124.148 122.820 0.078 0.000 1.877 110 A HA -0.077 4.235 4.320 -0.014 0.000 0.216 110 A C 2.326 179.882 177.584 -0.046 0.000 1.186 110 A CA 1.001 53.072 52.037 0.057 0.000 0.620 110 A CB -0.708 18.351 19.000 0.099 0.000 0.822 110 A HN 0.208 nan 8.150 nan 0.000 0.443 111 I N 0.147 120.723 120.570 0.010 0.000 2.142 111 I HA -0.256 3.906 4.170 -0.014 0.000 0.240 111 I C 2.914 178.982 176.117 -0.080 0.000 1.078 111 I CA 1.951 63.229 61.300 -0.037 0.000 1.343 111 I CB -0.760 37.235 38.000 -0.007 0.000 1.046 111 I HN 0.554 nan 8.210 nan 0.000 0.405 112 T N -2.169 112.366 114.554 -0.031 0.000 2.881 112 T HA -0.151 4.191 4.350 -0.014 0.000 0.270 112 T C 1.782 176.559 174.700 0.129 0.000 1.068 112 T CA 1.926 64.072 62.100 0.076 0.000 1.131 112 T CB -0.682 68.228 68.868 0.070 0.000 0.871 112 T HN 0.250 nan 8.240 nan 0.000 0.479 113 T N 1.854 116.417 114.554 0.014 0.000 2.701 113 T HA 0.180 4.522 4.350 -0.014 0.000 0.263 113 T C 2.475 177.128 174.700 -0.078 0.000 1.040 113 T CA 1.301 63.415 62.100 0.023 0.000 1.147 113 T CB -0.893 68.008 68.868 0.055 0.000 0.865 113 T HN 0.609 nan 8.240 nan 0.000 0.426 114 A N 1.130 123.685 122.820 -0.442 0.000 1.845 114 A HA -0.066 4.246 4.320 -0.014 0.000 0.215 114 A C 2.573 180.017 177.584 -0.233 0.000 1.195 114 A CA 1.543 53.165 52.037 -0.693 0.000 0.616 114 A CB -1.233 17.069 19.000 -1.163 0.000 0.832 114 A HN 0.311 nan 8.150 nan 0.000 0.443 115 V N -0.153 119.627 119.914 -0.225 0.000 2.370 115 V HA -0.307 3.804 4.120 -0.014 0.000 0.252 115 V C 1.897 177.783 176.094 -0.345 0.000 1.068 115 V CA 2.534 64.672 62.300 -0.270 0.000 1.061 115 V CB -1.066 30.541 31.823 -0.361 0.000 0.656 115 V HN 0.789 nan 8.190 nan 0.000 0.455 116 H N -2.022 117.029 119.070 -0.031 0.000 2.542 116 H HA 0.235 4.783 4.556 -0.014 0.000 0.283 116 H C 0.387 175.731 175.328 0.028 0.000 1.059 116 H CA -0.506 55.540 56.048 -0.004 0.000 1.162 116 H CB -0.015 29.740 29.762 -0.011 0.000 1.539 116 H HN 0.254 nan 8.280 nan 0.000 0.543 117 D N 2.932 123.408 120.400 0.126 0.000 2.426 117 D HA -0.042 4.590 4.640 -0.014 0.000 0.261 117 D C -1.303 175.079 176.300 0.138 0.000 1.245 117 D CA -1.616 52.491 54.000 0.179 0.000 0.917 117 D CB 1.125 42.103 40.800 0.297 0.000 1.123 117 D HN 0.226 nan 8.370 nan 0.000 0.508 118 P HA -0.039 nan 4.420 nan 0.000 0.236 118 P C 0.790 178.097 177.300 0.011 0.000 1.177 118 P CA 0.515 63.649 63.100 0.056 0.000 0.773 118 P CB 0.490 32.218 31.700 0.047 0.000 0.878 119 T N -1.235 113.305 114.554 -0.024 0.000 2.953 119 T HA -0.000 4.342 4.350 -0.014 0.000 0.247 119 T C 1.485 176.025 174.700 -0.266 0.000 1.029 119 T CA 1.174 63.162 62.100 -0.188 0.000 1.144 119 T CB -0.778 67.893 68.868 -0.328 0.000 0.870 119 T HN 0.293 nan 8.240 nan 0.000 0.446 120 H N 1.052 120.177 119.070 0.090 0.000 2.562 120 H HA 0.342 4.890 4.556 -0.014 0.000 0.267 120 H C 0.252 175.630 175.328 0.084 0.000 0.959 120 H CA -0.139 55.962 56.048 0.089 0.000 1.204 120 H CB -0.056 29.776 29.762 0.118 0.000 1.430 120 H HN 0.183 nan 8.280 nan 0.000 0.545 121 K N 1.333 121.832 120.400 0.163 0.000 3.540 121 K HA -0.134 4.178 4.320 -0.014 0.000 0.274 121 K C -2.614 174.048 176.600 0.103 0.000 0.890 121 K CA 0.132 56.481 56.287 0.104 0.000 0.701 121 K CB -1.051 31.486 32.500 0.060 0.000 1.523 121 K HN 0.428 nan 8.250 nan 0.000 0.450 122 P HA -0.024 nan 4.420 nan 0.000 0.271 122 P C 0.369 177.697 177.300 0.047 0.000 1.218 122 P CA -0.032 63.127 63.100 0.100 0.000 0.780 122 P CB 1.531 33.309 31.700 0.131 0.000 0.901 123 S N 1.425 117.149 115.700 0.040 0.000 2.511 123 S HA 0.220 4.681 4.470 -0.014 0.000 0.214 123 S C 0.729 175.338 174.600 0.016 0.000 0.997 123 S CA -0.126 58.086 58.200 0.020 0.000 0.908 123 S CB -0.227 62.986 63.200 0.020 0.000 0.803 123 S HN 0.394 nan 8.310 nan 0.000 0.504 124 I N 1.041 121.627 120.570 0.027 0.000 2.828 124 I HA 0.599 4.761 4.170 -0.014 0.000 0.302 124 I C -1.358 174.778 176.117 0.030 0.000 1.101 124 I CA -1.237 60.079 61.300 0.027 0.000 1.031 124 I CB 2.554 40.577 38.000 0.039 0.000 1.231 124 I HN -0.131 nan 8.210 nan 0.000 0.427 125 V N 2.670 122.597 119.914 0.022 0.000 2.686 125 V HA 0.435 4.547 4.120 -0.014 0.000 0.306 125 V C -0.608 175.509 176.094 0.038 0.000 1.065 125 V CA -0.524 61.792 62.300 0.027 0.000 0.894 125 V CB 2.018 33.842 31.823 0.001 0.000 1.004 125 V HN 0.750 nan 8.190 nan 0.000 0.424 126 S N 5.092 120.830 115.700 0.063 0.000 2.498 126 S HA 0.782 5.244 4.470 -0.014 0.000 0.317 126 S C -0.881 173.786 174.600 0.113 0.000 1.090 126 S CA -0.425 57.818 58.200 0.071 0.000 1.089 126 S CB 0.530 63.767 63.200 0.063 0.000 0.997 126 S HN 0.543 nan 8.310 nan 0.000 0.470 127 I N 3.872 124.518 120.570 0.128 0.000 2.436 127 I HA 0.352 4.514 4.170 -0.014 0.000 0.289 127 I C 0.188 176.439 176.117 0.223 0.000 1.010 127 I CA -0.362 61.081 61.300 0.238 0.000 1.098 127 I CB 2.258 40.423 38.000 0.274 0.000 1.266 127 I HN 0.537 nan 8.210 nan 0.000 0.434 128 S N 4.268 120.139 115.700 0.284 0.000 2.741 128 S HA 0.275 4.737 4.470 -0.014 0.000 0.247 128 S C -0.895 173.677 174.600 -0.046 0.000 1.050 128 S CA -0.525 57.719 58.200 0.074 0.000 1.025 128 S CB -0.005 63.148 63.200 -0.079 0.000 0.897 128 S HN 0.492 nan 8.310 nan 0.000 0.508 129 W N 0.195 121.573 121.300 0.130 0.000 2.902 129 W HA 0.805 5.458 4.660 -0.013 0.000 0.346 129 W C 0.577 177.327 176.519 0.384 0.000 1.139 129 W CA -0.400 57.038 57.345 0.154 0.000 1.139 129 W CB 1.005 30.429 29.460 -0.060 0.000 1.439 129 W HN 0.184 nan 8.180 nan 0.000 0.558 130 G N -0.512 108.725 108.800 0.729 0.000 2.441 130 G HA2 0.568 4.520 3.960 -0.014 0.000 0.225 130 G HA3 0.568 4.520 3.960 -0.014 0.000 0.225 130 G C -0.756 174.662 174.900 0.862 0.000 1.200 130 G CA 0.185 45.821 45.100 0.892 0.000 0.947 130 G HN 1.297 nan 8.290 nan 0.000 0.484 131 G N -1.144 108.150 108.800 0.823 0.000 2.361 131 G HA2 0.586 4.537 3.960 -0.014 0.000 0.299 131 G HA3 0.586 4.537 3.960 -0.014 0.000 0.299 131 G C -3.502 171.732 174.900 0.557 0.000 1.544 131 G CA -0.269 45.115 45.100 0.474 0.000 0.860 131 G HN 0.562 nan 8.290 nan 0.000 0.610 132 P HA 0.032 nan 4.420 nan 0.000 0.264 132 P C 0.907 178.485 177.300 0.463 0.000 1.173 132 P CA 0.564 63.831 63.100 0.279 0.000 0.761 132 P CB 0.465 32.207 31.700 0.069 0.000 0.794 133 E N 2.001 122.506 120.200 0.508 0.000 2.208 133 E HA -0.194 4.148 4.350 -0.014 0.000 0.193 133 E C 0.659 177.485 176.600 0.378 0.000 0.988 133 E CA 1.243 57.984 56.400 0.568 0.000 0.828 133 E CB -0.570 29.419 29.700 0.482 0.000 0.763 133 E HN 0.500 nan 8.360 nan 0.000 0.478 134 D N 1.019 121.569 120.400 0.250 0.000 2.349 134 D HA -0.068 4.563 4.640 -0.014 0.000 0.224 134 D C 1.396 177.733 176.300 0.062 0.000 1.029 134 D CA 0.650 54.733 54.000 0.138 0.000 0.879 134 D CB 0.306 41.184 40.800 0.130 0.000 0.906 134 D HN 0.210 nan 8.370 nan 0.000 0.528 135 S N -1.984 113.742 115.700 0.044 0.000 2.512 135 S HA 0.158 4.620 4.470 -0.014 0.000 0.216 135 S C 0.177 174.711 174.600 -0.110 0.000 1.006 135 S CA -0.902 57.245 58.200 -0.088 0.000 0.915 135 S CB -0.524 62.562 63.200 -0.191 0.000 0.824 135 S HN 0.235 nan 8.310 nan 0.000 0.497 136 W N 2.347 123.651 121.300 0.007 0.000 2.237 136 W HA 0.684 5.335 4.660 -0.014 0.000 0.335 136 W C 0.618 177.105 176.519 -0.052 0.000 1.230 136 W CA -0.615 56.720 57.345 -0.018 0.000 1.253 136 W CB 0.521 29.930 29.460 -0.085 0.000 1.129 136 W HN 0.200 nan 8.180 nan 0.000 0.590 137 A N 4.428 127.384 122.820 0.226 0.000 2.492 137 A HA 0.178 4.490 4.320 -0.014 0.000 0.254 137 A C -1.512 176.105 177.584 0.055 0.000 1.091 137 A CA -0.875 51.224 52.037 0.104 0.000 0.768 137 A CB -0.057 18.997 19.000 0.090 0.000 1.028 137 A HN 0.535 nan 8.150 nan 0.000 0.498 138 P HA -0.277 nan 4.420 nan 0.000 0.216 138 P C 1.695 178.956 177.300 -0.066 0.000 1.154 138 P CA 2.566 65.637 63.100 -0.048 0.000 0.865 138 P CB 0.182 31.856 31.700 -0.043 0.000 0.789 139 A N -1.199 121.600 122.820 -0.035 0.000 2.019 139 A HA -0.178 4.133 4.320 -0.014 0.000 0.219 139 A C 2.320 179.872 177.584 -0.054 0.000 1.164 139 A CA 2.073 54.087 52.037 -0.038 0.000 0.644 139 A CB -1.402 17.588 19.000 -0.018 0.000 0.805 139 A HN 0.139 nan 8.150 nan 0.000 0.449 140 S N -0.226 115.449 115.700 -0.041 0.000 2.345 140 S HA -0.069 4.393 4.470 -0.014 0.000 0.220 140 S C 1.821 176.296 174.600 -0.209 0.000 1.031 140 S CA 1.299 59.462 58.200 -0.062 0.000 0.996 140 S CB -0.437 62.804 63.200 0.069 0.000 0.882 140 S HN 0.554 nan 8.310 nan 0.000 0.445 141 I N 1.648 122.017 120.570 -0.335 0.000 2.264 141 I HA -0.261 3.901 4.170 -0.014 0.000 0.248 141 I C 2.598 178.585 176.117 -0.216 0.000 1.111 141 I CA 1.223 62.150 61.300 -0.622 0.000 1.382 141 I CB -0.447 37.136 38.000 -0.694 0.000 1.060 141 I HN 0.280 nan 8.210 nan 0.000 0.418 142 A N 0.478 123.223 122.820 -0.126 0.000 1.929 142 A HA -0.034 4.277 4.320 -0.014 0.000 0.216 142 A C 2.540 180.094 177.584 -0.050 0.000 1.176 142 A CA 1.441 53.459 52.037 -0.032 0.000 0.628 142 A CB -0.619 18.353 19.000 -0.046 0.000 0.816 142 A HN 0.413 nan 8.150 nan 0.000 0.444 143 A N -0.331 122.431 122.820 -0.097 0.000 1.858 143 A HA -0.137 4.175 4.320 -0.014 0.000 0.216 143 A C 2.271 179.734 177.584 -0.200 0.000 1.190 143 A CA 1.905 53.870 52.037 -0.120 0.000 0.617 143 A CB -0.558 18.378 19.000 -0.107 0.000 0.827 143 A HN 0.501 nan 8.150 nan 0.000 0.443 144 M N -0.754 118.692 119.600 -0.255 0.000 2.117 144 M HA -0.157 4.315 4.480 -0.014 0.000 0.262 144 M C 2.183 178.074 176.300 -0.681 0.000 1.065 144 M CA 1.694 56.684 55.300 -0.517 0.000 1.114 144 M CB -0.516 31.840 32.600 -0.408 0.000 1.361 144 M HN 0.649 nan 8.290 nan 0.000 0.408 145 N N 0.041 118.679 118.700 -0.103 0.000 2.036 145 N HA -0.257 4.474 4.740 -0.014 0.000 0.195 145 N C 1.826 177.293 175.510 -0.073 0.000 1.037 145 N CA 1.506 54.639 53.050 0.138 0.000 0.855 145 N CB 0.035 38.766 38.487 0.407 0.000 1.033 145 N HN 0.089 nan 8.380 nan 0.000 0.423 146 R N 0.893 121.329 120.500 -0.107 0.000 2.105 146 R HA -0.046 4.285 4.340 -0.014 0.000 0.239 146 R C 2.024 178.191 176.300 -0.223 0.000 1.135 146 R CA 1.563 57.573 56.100 -0.150 0.000 0.967 146 R CB -0.702 29.536 30.300 -0.102 0.000 0.861 146 R HN 0.338 nan 8.270 nan 0.000 0.442 147 A N -0.467 122.158 122.820 -0.324 0.000 1.940 147 A HA -0.146 4.165 4.320 -0.014 0.000 0.219 147 A C 1.858 179.270 177.584 -0.287 0.000 1.176 147 A CA 1.546 53.382 52.037 -0.334 0.000 0.631 147 A CB -0.697 18.009 19.000 -0.490 0.000 0.814 147 A HN 0.348 nan 8.150 nan 0.000 0.446 148 F N -0.533 119.315 119.950 -0.170 0.000 2.128 148 F HA -0.006 4.513 4.527 -0.014 0.000 0.295 148 F C 2.101 177.684 175.800 -0.363 0.000 1.100 148 F CA 0.560 58.426 58.000 -0.222 0.000 1.260 148 F CB -1.113 37.785 39.000 -0.169 0.000 1.009 148 F HN 0.251 nan 8.300 nan 0.000 0.476 149 L N 0.157 121.151 121.223 -0.382 0.000 1.990 149 L HA -0.274 4.058 4.340 -0.014 0.000 0.213 149 L C 2.286 178.928 176.870 -0.379 0.000 1.072 149 L CA 2.129 56.488 54.840 -0.802 0.000 0.755 149 L CB -0.580 40.943 42.059 -0.894 0.000 0.889 149 L HN 0.078 nan 8.230 nan 0.000 0.432 150 D N -0.197 120.064 120.400 -0.233 0.000 2.158 150 D HA -0.214 4.418 4.640 -0.014 0.000 0.197 150 D C 2.084 178.303 176.300 -0.135 0.000 0.995 150 D CA 1.439 55.367 54.000 -0.121 0.000 0.846 150 D CB 0.049 40.831 40.800 -0.030 0.000 0.941 150 D HN 0.536 nan 8.370 nan 0.000 0.456 151 A N 0.597 123.326 122.820 -0.153 0.000 1.858 151 A HA 0.027 4.339 4.320 -0.014 0.000 0.216 151 A C 2.416 179.927 177.584 -0.121 0.000 1.190 151 A CA 2.466 54.418 52.037 -0.142 0.000 0.617 151 A CB -1.180 17.780 19.000 -0.067 0.000 0.827 151 A HN 0.298 nan 8.150 nan 0.000 0.443 152 A N 0.127 122.851 122.820 -0.160 0.000 1.849 152 A HA 0.085 4.397 4.320 -0.014 0.000 0.217 152 A C 2.308 179.876 177.584 -0.027 0.000 1.202 152 A CA 2.294 54.263 52.037 -0.113 0.000 0.629 152 A CB -1.281 17.575 19.000 -0.240 0.000 0.834 152 A HN 1.333 nan 8.150 nan 0.000 0.447 153 A N -1.402 121.387 122.820 -0.051 0.000 2.207 153 A HA 0.360 4.672 4.320 -0.014 0.000 0.205 153 A C 1.334 178.908 177.584 -0.017 0.000 1.310 153 A CA 0.767 52.796 52.037 -0.014 0.000 0.926 153 A CB -0.590 18.395 19.000 -0.025 0.000 0.778 153 A HN 0.490 nan 8.150 nan 0.000 0.497 154 L N -2.084 119.120 121.223 -0.032 0.000 3.086 154 L HA 0.274 4.606 4.340 -0.014 0.000 0.274 154 L C 1.230 178.086 176.870 -0.023 0.000 1.184 154 L CA 0.384 55.202 54.840 -0.035 0.000 1.002 154 L CB 0.430 42.437 42.059 -0.085 0.000 1.383 154 L HN 0.526 nan 8.230 nan 0.000 0.582 155 G N 1.747 110.543 108.800 -0.007 0.000 2.289 155 G HA2 -0.198 3.753 3.960 -0.014 0.000 0.280 155 G HA3 -0.198 3.753 3.960 -0.014 0.000 0.280 155 G C -0.418 174.480 174.900 -0.003 0.000 1.089 155 G CA 0.193 45.296 45.100 0.006 0.000 0.939 155 G HN 0.102 nan 8.290 nan 0.000 0.499 156 V N 0.079 119.986 119.914 -0.011 0.000 2.577 156 V HA 0.625 4.736 4.120 -0.014 0.000 0.303 156 V C 0.563 176.652 176.094 -0.008 0.000 1.042 156 V CA -0.529 61.760 62.300 -0.019 0.000 0.872 156 V CB 1.882 33.673 31.823 -0.054 0.000 0.998 156 V HN 0.414 nan 8.190 nan 0.000 0.423 157 T N 3.666 118.222 114.554 0.005 0.000 2.910 157 T HA 0.571 4.912 4.350 -0.014 0.000 0.293 157 T C -0.243 174.449 174.700 -0.013 0.000 1.015 157 T CA -0.324 61.783 62.100 0.012 0.000 1.094 157 T CB 1.587 70.468 68.868 0.021 0.000 0.968 157 T HN 0.434 nan 8.240 nan 0.000 0.521 158 V N 3.997 123.885 119.914 -0.042 0.000 2.488 158 V HA 0.400 4.512 4.120 -0.014 0.000 0.293 158 V C -0.908 175.117 176.094 -0.115 0.000 1.027 158 V CA -0.787 61.452 62.300 -0.101 0.000 0.862 158 V CB 1.176 32.877 31.823 -0.203 0.000 1.008 158 V HN 0.616 nan 8.190 nan 0.000 0.428 159 L N 3.846 125.035 121.223 -0.056 0.000 2.334 159 L HA 1.013 5.345 4.340 -0.014 0.000 0.273 159 L C 0.112 176.962 176.870 -0.032 0.000 1.013 159 L CA -0.420 54.409 54.840 -0.018 0.000 0.816 159 L CB 2.025 44.122 42.059 0.063 0.000 1.278 159 L HN 0.745 nan 8.230 nan 0.000 0.431 160 A N 1.350 124.156 122.820 -0.023 0.000 2.491 160 A HA 0.814 5.125 4.320 -0.014 0.000 0.293 160 A C -0.485 177.122 177.584 0.039 0.000 1.047 160 A CA -0.324 51.713 52.037 0.001 0.000 0.735 160 A CB 0.974 19.929 19.000 -0.075 0.000 1.281 160 A HN 0.891 nan 8.150 nan 0.000 0.398 161 A N 1.066 123.925 122.820 0.065 0.000 2.547 161 A HA 0.462 4.774 4.320 -0.014 0.000 0.233 161 A C 1.279 178.927 177.584 0.107 0.000 1.067 161 A CA 0.612 52.696 52.037 0.080 0.000 0.763 161 A CB 0.062 19.103 19.000 0.068 0.000 1.007 161 A HN 2.255 nan 8.150 nan 0.000 0.506 162 A N 1.124 124.019 122.820 0.125 0.000 2.275 162 A HA 0.545 4.857 4.320 -0.014 0.000 0.212 162 A C 1.218 178.899 177.584 0.161 0.000 1.201 162 A CA 1.111 53.231 52.037 0.139 0.000 0.843 162 A CB -0.940 18.139 19.000 0.132 0.000 0.873 162 A HN 2.812 nan 8.150 nan 0.000 0.492 163 G N -1.112 107.788 108.800 0.166 0.000 2.423 163 G HA2 0.158 4.110 3.960 -0.014 0.000 0.684 163 G HA3 0.158 4.110 3.960 -0.014 0.000 0.684 163 G C -1.040 173.957 174.900 0.161 0.000 1.309 163 G CA -0.092 45.106 45.100 0.163 0.000 0.950 163 G HN 0.014 nan 8.290 nan 0.000 0.587 164 D N -0.439 120.034 120.400 0.122 0.000 2.620 164 D HA 0.368 5.000 4.640 -0.014 0.000 0.260 164 D C 1.145 177.411 176.300 -0.055 0.000 1.367 164 D CA 0.628 54.683 54.000 0.092 0.000 0.805 164 D CB 0.658 41.589 40.800 0.218 0.000 1.096 164 D HN 0.382 nan 8.370 nan 0.000 0.488 165 S N -0.289 115.393 115.700 -0.030 0.000 2.855 165 S HA 0.539 5.001 4.470 -0.014 0.000 0.249 165 S C 0.903 175.483 174.600 -0.034 0.000 1.033 165 S CA -0.209 57.968 58.200 -0.038 0.000 1.038 165 S CB 1.374 64.590 63.200 0.027 0.000 0.960 165 S HN 0.415 nan 8.310 nan 0.000 0.548 166 G N 2.615 111.373 108.800 -0.070 0.000 2.750 166 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.228 166 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.228 166 G C 0.825 175.786 174.900 0.102 0.000 1.367 166 G CA -0.094 44.994 45.100 -0.019 0.000 0.871 166 G HN 0.847 nan 8.290 nan 0.000 0.560 167 S N -1.558 114.235 115.700 0.155 0.000 2.400 167 S HA -0.178 4.284 4.470 -0.014 0.000 0.232 167 S C 2.376 177.200 174.600 0.373 0.000 1.025 167 S CA 2.872 61.247 58.200 0.292 0.000 0.993 167 S CB -0.900 62.431 63.200 0.217 0.000 0.808 167 S HN 2.218 nan 8.310 nan 0.000 0.478 168 T N -1.852 112.860 114.554 0.263 0.000 3.085 168 T HA 0.071 4.413 4.350 -0.014 0.000 0.263 168 T C 0.647 175.502 174.700 0.259 0.000 1.127 168 T CA 0.620 62.830 62.100 0.184 0.000 1.103 168 T CB -0.722 68.182 68.868 0.060 0.000 0.921 168 T HN 0.329 nan 8.240 nan 0.000 0.510 169 D N 1.840 122.364 120.400 0.207 0.000 2.701 169 D HA -0.153 4.479 4.640 -0.014 0.000 0.235 169 D C 0.999 177.379 176.300 0.133 0.000 1.155 169 D CA 1.329 55.440 54.000 0.184 0.000 0.649 169 D CB -1.762 39.187 40.800 0.247 0.000 1.050 169 D HN 1.006 nan 8.370 nan 0.000 0.425 170 G N 0.286 109.142 108.800 0.093 0.000 2.246 170 G HA2 -0.288 3.664 3.960 -0.014 0.000 0.273 170 G HA3 -0.288 3.664 3.960 -0.014 0.000 0.273 170 G C -0.113 174.805 174.900 0.030 0.000 1.055 170 G CA 0.596 45.727 45.100 0.052 0.000 0.851 170 G HN 0.549 nan 8.290 nan 0.000 0.500 171 E N -0.538 119.691 120.200 0.049 0.000 2.256 171 E HA 0.282 4.623 4.350 -0.014 0.000 0.268 171 E C 0.552 177.169 176.600 0.029 0.000 0.877 171 E CA -0.835 55.559 56.400 -0.009 0.000 0.757 171 E CB 0.953 30.548 29.700 -0.175 0.000 1.183 171 E HN 0.296 nan 8.360 nan 0.000 0.418 172 Q N 1.529 121.328 119.800 -0.002 0.000 2.247 172 Q HA -0.005 4.326 4.340 -0.014 0.000 0.205 172 Q C 0.196 176.196 176.000 0.000 0.000 0.896 172 Q CA 0.168 55.970 55.803 -0.002 0.000 0.950 172 Q CB -0.176 28.556 28.738 -0.011 0.000 1.054 172 Q HN 0.484 nan 8.270 nan 0.000 0.482 173 D N 0.409 120.825 120.400 0.026 0.000 2.371 173 D HA 0.042 4.674 4.640 -0.014 0.000 0.234 173 D C 1.212 177.521 176.300 0.015 0.000 1.049 173 D CA 0.720 54.738 54.000 0.030 0.000 0.907 173 D CB -0.323 40.510 40.800 0.055 0.000 0.891 173 D HN 0.361 nan 8.370 nan 0.000 0.531 174 G N -0.423 108.363 108.800 -0.023 0.000 2.189 174 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.267 174 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.267 174 G C 0.215 174.982 174.900 -0.222 0.000 0.975 174 G CA 0.685 45.720 45.100 -0.108 0.000 0.644 174 G HN 0.438 nan 8.290 nan 0.000 0.537 175 L N -1.641 119.479 121.223 -0.173 0.000 2.635 175 L HA 0.719 5.050 4.340 -0.014 0.000 0.250 175 L C 0.415 176.815 176.870 -0.783 0.000 1.117 175 L CA -1.404 53.222 54.840 -0.356 0.000 0.834 175 L CB 0.707 42.686 42.059 -0.134 0.000 1.544 175 L HN 0.072 nan 8.230 nan 0.000 0.511 176 Y N -0.788 119.209 120.300 -0.506 0.000 2.393 176 Y HA 0.460 5.002 4.550 -0.014 0.000 0.341 176 Y C -0.272 175.228 175.900 -0.668 0.000 0.988 176 Y CA -0.706 57.141 58.100 -0.422 0.000 1.078 176 Y CB 1.437 39.844 38.460 -0.087 0.000 1.203 176 Y HN 0.314 nan 8.280 nan 0.000 0.453 177 H N 1.926 121.168 119.070 0.286 0.000 2.851 177 H HA 0.593 5.141 4.556 -0.014 0.000 0.372 177 H C -0.835 174.643 175.328 0.250 0.000 1.158 177 H CA -1.033 55.155 56.048 0.234 0.000 1.159 177 H CB 1.842 31.707 29.762 0.171 0.000 1.757 177 H HN 0.538 nan 8.280 nan 0.000 0.546 178 V N -0.759 119.359 119.914 0.340 0.000 3.093 178 V HA 0.455 4.567 4.120 -0.014 0.000 0.320 178 V C -0.079 176.217 176.094 0.337 0.000 1.093 178 V CA -0.868 61.608 62.300 0.294 0.000 1.016 178 V CB 1.968 33.936 31.823 0.241 0.000 1.096 178 V HN 0.700 nan 8.190 nan 0.000 0.452 179 D N 0.188 120.773 120.400 0.309 0.000 2.175 179 D HA 0.530 5.162 4.640 -0.014 0.000 0.248 179 D C -1.234 175.308 176.300 0.403 0.000 1.047 179 D CA -0.262 53.960 54.000 0.371 0.000 0.883 179 D CB 1.475 42.460 40.800 0.308 0.000 1.180 179 D HN 0.593 nan 8.370 nan 0.000 0.438 180 F N 3.862 124.038 119.950 0.376 0.000 2.492 180 F HA 0.437 4.956 4.527 -0.014 0.000 0.327 180 F C -1.559 174.377 175.800 0.227 0.000 1.079 180 F CA -2.295 55.828 58.000 0.205 0.000 0.967 180 F CB 2.020 41.036 39.000 0.026 0.000 1.169 180 F HN 0.281 nan 8.300 nan 0.000 0.472 181 P HA -0.107 nan 4.420 nan 0.000 0.230 181 P C 1.008 177.824 177.300 -0.808 0.000 1.158 181 P CA 1.371 63.634 63.100 -1.395 0.000 0.769 181 P CB -0.158 31.007 31.700 -0.891 0.000 0.807 182 A N 1.262 123.921 122.820 -0.269 0.000 2.009 182 A HA -0.208 4.104 4.320 -0.014 0.000 0.222 182 A C 2.450 179.960 177.584 -0.123 0.000 1.175 182 A CA 2.316 54.270 52.037 -0.139 0.000 0.651 182 A CB -1.494 17.526 19.000 0.033 0.000 0.815 182 A HN 0.292 nan 8.150 nan 0.000 0.459 183 A N -0.751 122.044 122.820 -0.041 0.000 2.014 183 A HA 0.161 4.473 4.320 -0.014 0.000 0.218 183 A C 1.630 179.037 177.584 -0.295 0.000 1.163 183 A CA 1.013 53.077 52.037 0.046 0.000 0.652 183 A CB -0.764 18.466 19.000 0.383 0.000 0.808 183 A HN 0.657 nan 8.150 nan 0.000 0.449 184 S N 1.002 116.394 115.700 -0.513 0.000 2.575 184 S HA 0.105 4.566 4.470 -0.014 0.000 0.295 184 S C -0.832 173.469 174.600 -0.499 0.000 1.267 184 S CA -0.546 57.216 58.200 -0.730 0.000 1.074 184 S CB 0.642 63.605 63.200 -0.394 0.000 0.829 184 S HN 0.349 nan 8.310 nan 0.000 0.497 185 P HA -0.093 nan 4.420 nan 0.000 0.225 185 P C 0.240 177.461 177.300 -0.132 0.000 1.148 185 P CA 1.173 64.134 63.100 -0.232 0.000 0.779 185 P CB -0.106 31.413 31.700 -0.302 0.000 0.780 186 Y N -0.688 119.550 120.300 -0.103 0.000 2.470 186 Y HA 0.172 4.713 4.550 -0.014 0.000 0.284 186 Y C 1.035 176.700 175.900 -0.391 0.000 1.188 186 Y CA -0.262 57.631 58.100 -0.346 0.000 1.269 186 Y CB 0.215 38.458 38.460 -0.363 0.000 1.094 186 Y HN -0.273 nan 8.280 nan 0.000 0.518 187 V N 1.261 121.050 119.914 -0.208 0.000 2.555 187 V HA 0.206 4.318 4.120 -0.014 0.000 0.302 187 V C -0.563 175.480 176.094 -0.085 0.000 1.038 187 V CA -1.172 60.944 62.300 -0.308 0.000 0.887 187 V CB 2.156 33.626 31.823 -0.589 0.000 0.991 187 V HN -0.041 nan 8.190 nan 0.000 0.434 188 L N 5.433 126.634 121.223 -0.037 0.000 2.356 188 L HA 0.578 4.909 4.340 -0.014 0.000 0.282 188 L C 0.765 177.674 176.870 0.065 0.000 1.132 188 L CA 0.052 54.926 54.840 0.058 0.000 0.923 188 L CB 0.100 42.202 42.059 0.071 0.000 1.278 188 L HN 0.753 nan 8.230 nan 0.000 0.436 189 A N 4.578 127.448 122.820 0.084 0.000 2.515 189 A HA 0.260 4.572 4.320 -0.014 0.000 0.263 189 A C 0.151 177.820 177.584 0.142 0.000 1.096 189 A CA -0.215 51.875 52.037 0.088 0.000 0.769 189 A CB -0.595 18.465 19.000 0.100 0.000 1.040 189 A HN 0.791 nan 8.150 nan 0.000 0.505 190 C N 3.716 123.095 119.300 0.131 0.000 2.265 190 C HA 0.653 5.104 4.460 -0.014 0.000 0.332 190 C C 1.300 176.370 174.990 0.134 0.000 1.248 190 C CA -0.341 58.773 59.018 0.162 0.000 1.727 190 C CB -0.104 27.714 27.740 0.130 0.000 2.348 190 C HN 1.028 nan 8.230 nan 0.000 0.519 191 G N 1.996 110.883 108.800 0.144 0.000 2.557 191 G HA2 0.738 4.690 3.960 -0.014 0.000 0.302 191 G HA3 0.738 4.690 3.960 -0.014 0.000 0.302 191 G C -0.252 174.753 174.900 0.175 0.000 1.311 191 G CA -0.390 44.797 45.100 0.144 0.000 1.030 191 G HN 1.021 nan 8.290 nan 0.000 0.509 192 G N -1.448 107.501 108.800 0.249 0.000 2.563 192 G HA2 0.684 4.636 3.960 -0.014 0.000 0.302 192 G HA3 0.684 4.636 3.960 -0.014 0.000 0.302 192 G C -0.452 174.654 174.900 0.343 0.000 1.301 192 G CA 0.169 45.458 45.100 0.316 0.000 0.965 192 G HN 1.044 nan 8.290 nan 0.000 0.480 193 T N -1.928 112.778 114.554 0.253 0.000 2.838 193 T HA 0.654 4.996 4.350 -0.014 0.000 0.292 193 T C -0.452 174.342 174.700 0.157 0.000 1.113 193 T CA -0.956 61.285 62.100 0.236 0.000 1.008 193 T CB 2.203 71.171 68.868 0.166 0.000 1.259 193 T HN 0.595 nan 8.240 nan 0.000 0.520 194 R N 1.245 121.838 120.500 0.156 0.000 2.346 194 R HA 0.542 4.874 4.340 -0.014 0.000 0.309 194 R C -1.031 175.307 176.300 0.063 0.000 1.119 194 R CA -0.777 55.378 56.100 0.091 0.000 1.112 194 R CB 0.014 30.400 30.300 0.144 0.000 1.132 194 R HN 0.634 nan 8.270 nan 0.000 0.538 195 L N 4.377 125.614 121.223 0.023 0.000 2.326 195 L HA 0.373 4.705 4.340 -0.014 0.000 0.278 195 L C -1.090 175.796 176.870 0.028 0.000 1.092 195 L CA -0.119 54.712 54.840 -0.014 0.000 0.810 195 L CB 1.772 43.754 42.059 -0.129 0.000 1.153 195 L HN 0.335 nan 8.230 nan 0.000 0.439 196 V N 5.921 125.851 119.914 0.027 0.000 2.327 196 V HA 0.816 4.927 4.120 -0.014 0.000 0.272 196 V C -0.023 176.091 176.094 0.034 0.000 1.019 196 V CA 0.088 62.440 62.300 0.088 0.000 0.814 196 V CB 0.462 32.320 31.823 0.059 0.000 1.040 196 V HN 1.015 nan 8.190 nan 0.000 0.440 197 A N 3.634 126.468 122.820 0.024 0.000 2.479 197 A HA 1.046 5.358 4.320 -0.014 0.000 0.296 197 A C -0.223 177.378 177.584 0.029 0.000 1.121 197 A CA -0.364 51.645 52.037 -0.047 0.000 0.743 197 A CB 2.283 21.161 19.000 -0.203 0.000 1.323 197 A HN 0.869 nan 8.150 nan 0.000 0.415 198 S N -0.878 114.822 115.700 0.001 0.000 2.661 198 S HA 0.670 5.131 4.470 -0.014 0.000 0.285 198 S C 1.028 175.620 174.600 -0.014 0.000 1.138 198 S CA -0.038 58.173 58.200 0.019 0.000 0.855 198 S CB 1.195 64.408 63.200 0.021 0.000 1.136 198 S HN 2.122 nan 8.310 nan 0.000 0.484 199 A N 0.689 123.504 122.820 -0.009 0.000 2.023 199 A HA -0.004 4.308 4.320 -0.014 0.000 0.223 199 A C 1.761 179.339 177.584 -0.010 0.000 1.180 199 A CA 2.217 54.244 52.037 -0.017 0.000 0.659 199 A CB -1.446 17.547 19.000 -0.011 0.000 0.817 199 A HN 1.429 nan 8.150 nan 0.000 0.466 200 G N -1.758 107.041 108.800 -0.001 0.000 3.192 200 G HA2 0.437 4.389 3.960 -0.014 0.000 0.239 200 G HA3 0.437 4.389 3.960 -0.014 0.000 0.239 200 G C 0.326 175.236 174.900 0.016 0.000 1.084 200 G CA 0.425 45.529 45.100 0.008 0.000 0.784 200 G HN 0.900 nan 8.290 nan 0.000 0.540 201 R N -1.097 119.410 120.500 0.012 0.000 2.753 201 R HA 0.367 4.698 4.340 -0.014 0.000 0.272 201 R C -1.908 174.399 176.300 0.013 0.000 1.034 201 R CA -0.968 55.148 56.100 0.026 0.000 0.869 201 R CB 0.236 30.557 30.300 0.035 0.000 1.264 201 R HN -0.083 nan 8.270 nan 0.000 0.481 202 I N 3.019 123.606 120.570 0.028 0.000 2.287 202 I HA 0.115 4.276 4.170 -0.014 0.000 0.290 202 I C 0.428 176.566 176.117 0.035 0.000 1.069 202 I CA -0.394 60.904 61.300 -0.004 0.000 1.237 202 I CB 1.510 39.475 38.000 -0.059 0.000 1.418 202 I HN 0.751 nan 8.210 nan 0.000 0.481 203 E N 4.384 124.601 120.200 0.028 0.000 2.077 203 E HA -0.057 4.284 4.350 -0.014 0.000 0.193 203 E C 0.684 177.316 176.600 0.053 0.000 0.989 203 E CA 1.234 57.659 56.400 0.042 0.000 0.800 203 E CB 0.156 29.876 29.700 0.034 0.000 0.746 203 E HN 0.485 nan 8.360 nan 0.000 0.452 204 R N -0.962 119.563 120.500 0.042 0.000 2.712 204 R HA 0.307 4.639 4.340 -0.014 0.000 0.272 204 R C -1.776 174.544 176.300 0.033 0.000 1.032 204 R CA -0.452 55.681 56.100 0.055 0.000 0.874 204 R CB 1.396 31.727 30.300 0.053 0.000 1.256 204 R HN 0.011 nan 8.270 nan 0.000 0.468 205 E N 1.726 121.958 120.200 0.053 0.000 2.539 205 E HA 0.199 4.541 4.350 -0.014 0.000 0.332 205 E C -1.770 174.879 176.600 0.082 0.000 0.910 205 E CA -0.465 55.963 56.400 0.045 0.000 0.785 205 E CB 1.305 30.987 29.700 -0.030 0.000 1.406 205 E HN 0.711 nan 8.360 nan 0.000 0.391 206 T N -0.636 113.972 114.554 0.090 0.000 2.927 206 T HA 0.574 4.915 4.350 -0.014 0.000 0.286 206 T C 0.225 174.994 174.700 0.116 0.000 1.040 206 T CA -0.762 61.395 62.100 0.094 0.000 1.010 206 T CB 1.196 70.115 68.868 0.084 0.000 1.177 206 T HN 0.172 nan 8.240 nan 0.000 0.546 207 V N 1.239 121.211 119.914 0.097 0.000 2.788 207 V HA 0.060 4.172 4.120 -0.014 0.000 0.307 207 V C 0.129 176.333 176.094 0.183 0.000 1.069 207 V CA -0.286 62.080 62.300 0.109 0.000 1.173 207 V CB -0.183 31.673 31.823 0.055 0.000 0.925 207 V HN 0.859 nan 8.190 nan 0.000 0.492 208 W N 7.129 128.451 121.300 0.036 0.000 2.388 208 W HA 0.415 5.067 4.660 -0.013 0.000 0.308 208 W C -0.038 176.504 176.519 0.039 0.000 1.263 208 W CA -0.879 56.490 57.345 0.040 0.000 1.286 208 W CB -0.047 29.441 29.460 0.047 0.000 1.294 208 W HN 0.625 nan 8.180 nan 0.000 0.493 209 N N 5.325 123.987 118.700 -0.064 0.000 2.629 209 N HA 0.077 4.809 4.740 -0.014 0.000 0.277 209 N C -1.281 174.182 175.510 -0.078 0.000 1.188 209 N CA -0.159 52.743 53.050 -0.247 0.000 0.835 209 N CB 0.931 39.345 38.487 -0.121 0.000 1.420 209 N HN 0.353 nan 8.380 nan 0.000 0.542 210 D N 2.226 122.562 120.400 -0.106 0.000 2.615 210 D HA 0.317 4.949 4.640 -0.014 0.000 0.236 210 D C 1.158 177.456 176.300 -0.002 0.000 1.233 210 D CA 0.344 54.373 54.000 0.049 0.000 0.829 210 D CB 0.067 40.994 40.800 0.211 0.000 1.024 210 D HN 0.887 nan 8.370 nan 0.000 0.490 211 G N 1.672 110.443 108.800 -0.050 0.000 2.752 211 G HA2 -0.264 3.687 3.960 -0.014 0.000 0.234 211 G HA3 -0.264 3.687 3.960 -0.014 0.000 0.234 211 G C -1.861 173.013 174.900 -0.042 0.000 1.367 211 G CA -0.633 44.445 45.100 -0.036 0.000 0.879 211 G HN 0.081 nan 8.290 nan 0.000 0.563 212 P HA 0.045 nan 4.420 nan 0.000 0.216 212 P C 1.177 178.476 177.300 -0.003 0.000 1.153 212 P CA 1.771 64.861 63.100 -0.017 0.000 0.848 212 P CB 0.007 31.702 31.700 -0.008 0.000 0.787 213 D N -1.355 119.050 120.400 0.009 0.000 2.234 213 D HA -0.001 4.631 4.640 -0.014 0.000 0.205 213 D C 2.067 178.395 176.300 0.046 0.000 0.962 213 D CA 1.253 55.267 54.000 0.024 0.000 0.855 213 D CB -0.888 39.927 40.800 0.024 0.000 0.951 213 D HN 0.197 nan 8.370 nan 0.000 0.500 214 G N -0.584 108.248 108.800 0.053 0.000 2.887 214 G HA2 0.406 4.357 3.960 -0.014 0.000 0.211 214 G HA3 0.406 4.357 3.960 -0.014 0.000 0.211 214 G C 0.799 175.798 174.900 0.165 0.000 1.152 214 G CA 0.369 45.539 45.100 0.116 0.000 0.769 214 G HN 0.562 nan 8.290 nan 0.000 0.541 215 G N -1.395 107.411 108.800 0.011 0.000 2.699 215 G HA2 0.325 4.277 3.960 -0.014 0.000 0.686 215 G HA3 0.325 4.277 3.960 -0.014 0.000 0.686 215 G C -0.554 173.934 174.900 -0.686 0.000 1.301 215 G CA 0.040 45.053 45.100 -0.146 0.000 0.816 215 G HN 1.230 nan 8.290 nan 0.000 0.595 216 S N -1.340 113.755 115.700 -1.007 0.000 2.542 216 S HA 0.670 5.131 4.470 -0.014 0.000 0.276 216 S C 0.051 174.134 174.600 -0.860 0.000 1.148 216 S CA 0.872 58.320 58.200 -1.254 0.000 0.886 216 S CB 1.685 64.541 63.200 -0.573 0.000 1.109 216 S HN 2.114 nan 8.310 nan 0.000 0.458 217 T N 2.829 117.011 114.554 -0.619 0.000 2.905 217 T HA 0.382 4.724 4.350 -0.014 0.000 0.299 217 T C 0.801 175.491 174.700 -0.016 0.000 1.024 217 T CA 0.739 62.804 62.100 -0.059 0.000 1.151 217 T CB -0.378 68.581 68.868 0.151 0.000 0.987 217 T HN 0.873 nan 8.240 nan 0.000 0.535 218 G N 2.323 111.163 108.800 0.067 0.000 2.467 218 G HA2 0.590 4.542 3.960 -0.014 0.000 0.257 218 G HA3 0.590 4.542 3.960 -0.014 0.000 0.257 218 G C 0.117 175.082 174.900 0.110 0.000 1.227 218 G CA -0.099 45.062 45.100 0.101 0.000 0.835 218 G HN 1.127 nan 8.290 nan 0.000 0.556 219 G N -1.116 107.761 108.800 0.129 0.000 2.442 219 G HA2 0.758 4.710 3.960 -0.014 0.000 0.296 219 G HA3 0.758 4.710 3.960 -0.014 0.000 0.296 219 G C -0.267 174.680 174.900 0.079 0.000 1.564 219 G CA 0.380 45.535 45.100 0.092 0.000 0.828 219 G HN 1.927 nan 8.290 nan 0.000 0.571 220 G N -1.705 107.047 108.800 -0.081 0.000 2.513 220 G HA2 0.551 4.503 3.960 -0.014 0.000 0.182 220 G HA3 0.551 4.503 3.960 -0.014 0.000 0.182 220 G C -1.634 173.105 174.900 -0.269 0.000 1.190 220 G CA 0.426 45.258 45.100 -0.447 0.000 0.987 220 G HN 1.646 nan 8.290 nan 0.000 0.479 221 V N 1.178 120.988 119.914 -0.173 0.000 2.409 221 V HA 0.656 4.768 4.120 -0.014 0.000 0.291 221 V C 0.868 177.001 176.094 0.065 0.000 1.020 221 V CA -0.181 62.092 62.300 -0.046 0.000 0.848 221 V CB 0.908 32.706 31.823 -0.041 0.000 0.990 221 V HN 1.060 nan 8.190 nan 0.000 0.430 222 S N 4.084 119.841 115.700 0.095 0.000 2.566 222 S HA 0.189 4.650 4.470 -0.014 0.000 0.280 222 S C 1.048 175.725 174.600 0.129 0.000 1.343 222 S CA 0.184 58.489 58.200 0.175 0.000 1.036 222 S CB 0.406 63.768 63.200 0.270 0.000 0.866 222 S HN 0.765 nan 8.310 nan 0.000 0.526 223 R N 2.244 122.826 120.500 0.136 0.000 2.446 223 R HA 0.249 4.581 4.340 -0.014 0.000 0.254 223 R C 0.843 177.155 176.300 0.020 0.000 0.918 223 R CA -0.193 55.955 56.100 0.080 0.000 1.069 223 R CB 0.130 30.491 30.300 0.101 0.000 1.194 223 R HN 0.491 nan 8.270 nan 0.000 0.534 224 I N 0.009 120.575 120.570 -0.007 0.000 2.899 224 I HA 0.107 4.268 4.170 -0.014 0.000 0.257 224 I C 0.540 176.433 176.117 -0.373 0.000 1.115 224 I CA 0.441 61.595 61.300 -0.243 0.000 1.451 224 I CB -0.377 37.357 38.000 -0.443 0.000 1.251 224 I HN -0.144 nan 8.210 nan 0.000 0.456 225 F N 2.573 122.550 119.950 0.046 0.000 2.411 225 F HA 0.397 4.916 4.527 -0.014 0.000 0.350 225 F C -1.861 173.915 175.800 -0.040 0.000 1.114 225 F CA -2.186 55.824 58.000 0.016 0.000 1.135 225 F CB -0.155 38.866 39.000 0.036 0.000 1.120 225 F HN -0.140 nan 8.300 nan 0.000 0.495 226 P HA -0.026 nan 4.420 nan 0.000 0.272 226 P C -0.409 176.842 177.300 -0.082 0.000 1.248 226 P CA -0.453 62.641 63.100 -0.010 0.000 0.799 226 P CB 0.599 32.287 31.700 -0.020 0.000 0.997 227 L N 2.621 123.751 121.223 -0.154 0.000 2.369 227 L HA 0.224 4.556 4.340 -0.014 0.000 0.279 227 L C -2.074 174.561 176.870 -0.392 0.000 1.108 227 L CA -1.745 52.928 54.840 -0.279 0.000 0.852 227 L CB 0.484 42.394 42.059 -0.248 0.000 1.169 227 L HN 0.253 nan 8.230 nan 0.000 0.452 228 P HA 0.017 nan 4.420 nan 0.000 0.268 228 P C 0.524 177.364 177.300 -0.766 0.000 1.208 228 P CA -0.114 62.443 63.100 -0.906 0.000 0.777 228 P CB 0.778 31.335 31.700 -1.904 0.000 0.875 229 S N 1.726 117.106 115.700 -0.534 0.000 2.368 229 S HA -0.145 4.317 4.470 -0.014 0.000 0.224 229 S C 1.640 176.084 174.600 -0.260 0.000 1.029 229 S CA 0.754 58.784 58.200 -0.284 0.000 0.988 229 S CB -1.120 62.021 63.200 -0.099 0.000 0.838 229 S HN 0.681 nan 8.310 nan 0.000 0.462 230 W N 1.454 122.637 121.300 -0.196 0.000 2.525 230 W HA 0.163 4.814 4.660 -0.014 0.000 0.259 230 W C 1.568 177.903 176.519 -0.307 0.000 1.253 230 W CA 0.670 57.887 57.345 -0.215 0.000 1.262 230 W CB -0.740 28.576 29.460 -0.241 0.000 1.122 230 W HN 0.407 nan 8.180 nan 0.000 0.607 231 Q N 1.005 120.378 119.800 -0.713 0.000 2.220 231 Q HA 0.012 4.344 4.340 -0.014 0.000 0.205 231 Q C 1.415 177.141 176.000 -0.456 0.000 0.865 231 Q CA -0.005 55.364 55.803 -0.723 0.000 0.960 231 Q CB 0.163 28.165 28.738 -1.228 0.000 1.097 231 Q HN 0.318 nan 8.270 nan 0.000 0.493 232 E N -0.096 119.914 120.200 -0.317 0.000 2.427 232 E HA -0.076 4.266 4.350 -0.014 0.000 0.196 232 E C 0.765 177.282 176.600 -0.139 0.000 1.028 232 E CA 0.492 56.758 56.400 -0.224 0.000 0.864 232 E CB 0.325 29.918 29.700 -0.179 0.000 0.813 232 E HN 0.229 nan 8.360 nan 0.000 0.514 233 R N -0.156 120.291 120.500 -0.088 0.000 2.546 233 R HA 0.258 4.589 4.340 -0.014 0.000 0.320 233 R C 1.261 177.550 176.300 -0.018 0.000 1.021 233 R CA 0.066 56.145 56.100 -0.036 0.000 1.088 233 R CB 0.754 31.055 30.300 0.001 0.000 1.278 233 R HN -0.024 nan 8.270 nan 0.000 0.557 234 A N 0.810 123.587 122.820 -0.071 0.000 2.195 234 A HA 0.052 4.363 4.320 -0.014 0.000 0.210 234 A C 0.329 177.877 177.584 -0.060 0.000 1.165 234 A CA 0.089 52.086 52.037 -0.067 0.000 0.806 234 A CB -0.175 18.653 19.000 -0.287 0.000 0.847 234 A HN 0.501 nan 8.150 nan 0.000 0.482 235 N N -1.174 117.469 118.700 -0.095 0.000 2.754 235 N HA -0.129 4.602 4.740 -0.014 0.000 0.248 235 N C -0.523 174.954 175.510 -0.055 0.000 1.093 235 N CA 0.411 53.435 53.050 -0.044 0.000 0.699 235 N CB -1.548 36.960 38.487 0.037 0.000 1.016 235 N HN 0.207 nan 8.380 nan 0.000 0.552 236 V N 1.147 120.912 119.914 -0.248 0.000 2.617 236 V HA 0.099 4.210 4.120 -0.014 0.000 0.304 236 V C -0.718 175.323 176.094 -0.087 0.000 1.040 236 V CA -0.412 61.713 62.300 -0.292 0.000 1.149 236 V CB 0.129 31.636 31.823 -0.526 0.000 0.914 236 V HN 0.195 nan 8.190 nan 0.000 0.487 237 P HA 0.400 nan 4.420 nan 0.000 0.279 237 P C -2.695 174.608 177.300 0.005 0.000 1.282 237 P CA -1.513 61.609 63.100 0.036 0.000 0.788 237 P CB 0.329 32.092 31.700 0.105 0.000 1.139 238 P HA 0.093 nan 4.420 nan 0.000 0.280 238 P C -0.028 177.314 177.300 0.070 0.000 1.272 238 P CA -0.323 62.790 63.100 0.021 0.000 0.819 238 P CB 0.634 32.346 31.700 0.019 0.000 1.122 239 S N -0.045 115.700 115.700 0.075 0.000 2.566 239 S HA 0.165 4.627 4.470 -0.014 0.000 0.280 239 S C 1.368 176.057 174.600 0.147 0.000 1.343 239 S CA 0.206 58.493 58.200 0.144 0.000 1.036 239 S CB -0.307 62.968 63.200 0.125 0.000 0.866 239 S HN 0.516 nan 8.310 nan 0.000 0.526 240 A N 4.016 126.934 122.820 0.163 0.000 2.178 240 A HA 0.217 4.529 4.320 -0.014 0.000 0.211 240 A C 0.774 178.430 177.584 0.120 0.000 1.157 240 A CA -0.068 51.983 52.037 0.023 0.000 0.780 240 A CB -0.709 18.088 19.000 -0.339 0.000 0.828 240 A HN 0.898 nan 8.150 nan 0.000 0.476 241 N N 1.982 120.797 118.700 0.192 0.000 2.492 241 N HA 0.226 4.957 4.740 -0.014 0.000 0.262 241 N C -2.593 172.977 175.510 0.099 0.000 1.202 241 N CA -1.112 52.043 53.050 0.176 0.000 0.926 241 N CB 0.560 39.137 38.487 0.150 0.000 1.078 241 N HN 0.220 nan 8.380 nan 0.000 0.454 242 P HA -0.054 nan 4.420 nan 0.000 0.262 242 P C 0.614 177.941 177.300 0.044 0.000 1.182 242 P CA 0.584 63.713 63.100 0.049 0.000 0.761 242 P CB 0.767 32.489 31.700 0.037 0.000 0.795 243 G N 2.016 110.839 108.800 0.037 0.000 2.352 243 G HA2 0.062 4.014 3.960 -0.014 0.000 0.204 243 G HA3 0.062 4.014 3.960 -0.014 0.000 0.204 243 G C 0.421 175.340 174.900 0.031 0.000 1.004 243 G CA 0.339 45.458 45.100 0.031 0.000 0.648 243 G HN 0.902 nan 8.290 nan 0.000 0.491 244 A N -0.960 121.886 122.820 0.042 0.000 6.343 244 A HA 0.508 4.820 4.320 -0.014 0.000 0.266 244 A C 1.626 179.230 177.584 0.033 0.000 2.062 244 A CA 2.311 54.373 52.037 0.041 0.000 0.719 244 A CB -1.379 17.639 19.000 0.030 0.000 1.093 244 A HN 3.138 nan 8.150 nan 0.000 0.380 245 G N -2.979 105.834 108.800 0.022 0.000 2.397 245 G HA2 0.544 4.496 3.960 -0.014 0.000 0.453 245 G HA3 0.544 4.496 3.960 -0.014 0.000 0.453 245 G C -0.400 174.500 174.900 -0.001 0.000 1.579 245 G CA 0.634 45.739 45.100 0.009 0.000 0.906 245 G HN 2.064 nan 8.290 nan 0.000 0.675 246 S N -0.770 114.917 115.700 -0.021 0.000 2.589 246 S HA 0.806 5.268 4.470 -0.014 0.000 0.265 246 S C 0.836 175.410 174.600 -0.044 0.000 1.342 246 S CA 1.025 59.197 58.200 -0.047 0.000 1.005 246 S CB 1.051 64.211 63.200 -0.067 0.000 0.909 246 S HN 2.112 nan 8.310 nan 0.000 0.555 247 G N 1.369 110.124 108.800 -0.075 0.000 2.519 247 G HA2 0.343 4.295 3.960 -0.014 0.000 0.292 247 G HA3 0.343 4.295 3.960 -0.014 0.000 0.292 247 G C -1.399 173.429 174.900 -0.120 0.000 1.507 247 G CA -0.930 44.138 45.100 -0.054 0.000 0.806 247 G HN 0.594 nan 8.290 nan 0.000 0.523 248 R N 0.814 121.260 120.500 -0.091 0.000 2.446 248 R HA 0.298 4.630 4.340 -0.014 0.000 0.314 248 R C 0.697 176.926 176.300 -0.118 0.000 1.003 248 R CA 0.460 56.448 56.100 -0.186 0.000 1.018 248 R CB -0.018 30.212 30.300 -0.117 0.000 0.945 248 R HN 0.766 nan 8.270 nan 0.000 0.419 249 G N 2.346 111.015 108.800 -0.218 0.000 2.539 249 G HA2 0.413 4.365 3.960 -0.014 0.000 0.258 249 G HA3 0.413 4.365 3.960 -0.014 0.000 0.258 249 G C -0.906 174.146 174.900 0.253 0.000 1.202 249 G CA -0.513 44.573 45.100 -0.024 0.000 0.851 249 G HN 0.456 nan 8.290 nan 0.000 0.556 250 V N 3.095 123.232 119.914 0.373 0.000 2.841 250 V HA 0.535 4.647 4.120 -0.014 0.000 0.310 250 V C -1.981 174.235 176.094 0.202 0.000 1.090 250 V CA -1.148 61.331 62.300 0.299 0.000 0.930 250 V CB 2.709 34.634 31.823 0.170 0.000 1.014 250 V HN 0.735 nan 8.190 nan 0.000 0.425 251 P HA 0.457 nan 4.420 nan 0.000 0.325 251 P C -0.495 177.007 177.300 0.337 0.000 1.298 251 P CA -0.160 63.057 63.100 0.195 0.000 0.771 251 P CB 1.956 33.723 31.700 0.111 0.000 1.389 252 D N -1.533 119.055 120.400 0.313 0.000 2.369 252 D HA 0.089 4.721 4.640 -0.014 0.000 0.231 252 D C 0.685 177.077 176.300 0.154 0.000 0.967 252 D CA 1.187 55.440 54.000 0.421 0.000 0.905 252 D CB 0.266 41.306 40.800 0.400 0.000 1.044 252 D HN 0.250 nan 8.370 nan 0.000 0.487 253 V N -2.535 117.453 119.914 0.124 0.000 3.160 253 V HA 0.926 5.037 4.120 -0.014 0.000 0.310 253 V C -1.152 175.046 176.094 0.174 0.000 1.181 253 V CA -1.031 61.316 62.300 0.080 0.000 1.047 253 V CB 1.848 33.720 31.823 0.082 0.000 1.068 253 V HN 0.089 nan 8.190 nan 0.000 0.441 254 A N -0.097 122.844 122.820 0.201 0.000 2.532 254 A HA 1.095 5.406 4.320 -0.014 0.000 0.290 254 A C -0.090 177.685 177.584 0.318 0.000 1.143 254 A CA -0.288 51.882 52.037 0.222 0.000 0.728 254 A CB 1.654 20.720 19.000 0.109 0.000 1.317 254 A HN 2.427 nan 8.150 nan 0.000 0.414 255 G N -0.331 108.595 108.800 0.210 0.000 2.660 255 G HA2 0.459 4.410 3.960 -0.014 0.000 0.290 255 G HA3 0.459 4.410 3.960 -0.014 0.000 0.290 255 G C -1.142 173.879 174.900 0.203 0.000 1.432 255 G CA -0.734 44.507 45.100 0.236 0.000 0.807 255 G HN 0.950 nan 8.290 nan 0.000 0.485 256 N N -0.329 118.532 118.700 0.268 0.000 2.357 256 N HA 0.378 5.109 4.740 -0.014 0.000 0.257 256 N C 0.763 176.303 175.510 0.051 0.000 1.250 256 N CA 1.119 54.218 53.050 0.081 0.000 0.862 256 N CB 1.226 39.652 38.487 -0.101 0.000 1.066 256 N HN 0.872 nan 8.380 nan 0.000 0.468 257 A N 2.590 125.322 122.820 -0.146 0.000 2.533 257 A HA 0.089 4.401 4.320 -0.014 0.000 0.180 257 A C 0.035 176.954 177.584 -1.108 0.000 1.566 257 A CA -0.308 51.483 52.037 -0.411 0.000 1.153 257 A CB -0.193 18.633 19.000 -0.291 0.000 1.462 257 A HN 0.662 nan 8.150 nan 0.000 0.523 258 D N 1.415 121.170 120.400 -1.075 0.000 2.412 258 D HA 0.182 4.814 4.640 -0.014 0.000 0.257 258 D C -1.599 174.365 176.300 -0.560 0.000 1.217 258 D CA -1.420 51.856 54.000 -1.206 0.000 0.897 258 D CB 1.214 41.781 40.800 -0.388 0.000 1.132 258 D HN 0.036 nan 8.370 nan 0.000 0.493 259 P HA -0.140 nan 4.420 nan 0.000 0.216 259 P C 0.816 178.049 177.300 -0.112 0.000 1.150 259 P CA 1.621 64.614 63.100 -0.178 0.000 0.843 259 P CB 0.100 31.767 31.700 -0.055 0.000 0.787 260 A N -0.950 121.832 122.820 -0.063 0.000 2.259 260 A HA -0.067 4.245 4.320 -0.014 0.000 0.212 260 A C 1.179 178.715 177.584 -0.080 0.000 1.178 260 A CA 1.857 53.871 52.037 -0.038 0.000 0.734 260 A CB -1.344 17.667 19.000 0.019 0.000 0.774 260 A HN 0.350 nan 8.150 nan 0.000 0.481 261 T N -4.604 109.878 114.554 -0.120 0.000 3.948 261 T HA 0.463 4.804 4.350 -0.014 0.000 0.303 261 T C 0.670 175.267 174.700 -0.171 0.000 0.942 261 T CA 0.230 62.253 62.100 -0.127 0.000 1.028 261 T CB -0.384 68.475 68.868 -0.015 0.000 1.154 261 T HN 0.515 nan 8.240 nan 0.000 0.471 262 G N 0.802 109.488 108.800 -0.190 0.000 2.466 262 G HA2 0.443 4.395 3.960 -0.014 0.000 0.279 262 G HA3 0.443 4.395 3.960 -0.014 0.000 0.279 262 G C -0.846 173.876 174.900 -0.297 0.000 1.410 262 G CA -0.407 44.577 45.100 -0.192 0.000 1.065 262 G HN 0.484 nan 8.290 nan 0.000 0.547 263 Y N -1.070 119.196 120.300 -0.056 0.000 2.420 263 Y HA 0.385 4.928 4.550 -0.011 0.000 0.334 263 Y C 0.512 176.400 175.900 -0.020 0.000 1.094 263 Y CA -0.633 57.455 58.100 -0.020 0.000 1.126 263 Y CB 1.834 40.268 38.460 -0.044 0.000 1.217 263 Y HN 0.371 nan 8.280 nan 0.000 0.462 264 E N 3.531 123.821 120.200 0.150 0.000 2.081 264 E HA 0.471 4.812 4.350 -0.014 0.000 0.281 264 E C -1.383 175.334 176.600 0.194 0.000 0.986 264 E CA -0.324 56.143 56.400 0.113 0.000 0.796 264 E CB 0.746 30.493 29.700 0.078 0.000 1.085 264 E HN 0.582 nan 8.360 nan 0.000 0.398 265 V N 0.924 120.867 119.914 0.048 0.000 3.156 265 V HA 0.613 4.725 4.120 -0.014 0.000 0.311 265 V C -0.465 175.522 176.094 -0.179 0.000 1.208 265 V CA -0.969 61.216 62.300 -0.191 0.000 1.063 265 V CB 1.939 33.577 31.823 -0.309 0.000 1.098 265 V HN 0.265 nan 8.190 nan 0.000 0.452 266 V N 2.147 121.836 119.914 -0.374 0.000 2.305 266 V HA 0.499 4.610 4.120 -0.014 0.000 0.275 266 V C -0.381 175.606 176.094 -0.179 0.000 1.020 266 V CA -0.036 62.152 62.300 -0.187 0.000 0.811 266 V CB 0.610 32.367 31.823 -0.110 0.000 1.031 266 V HN 0.681 nan 8.190 nan 0.000 0.439 267 I N 3.721 124.226 120.570 -0.109 0.000 2.330 267 I HA 0.442 4.603 4.170 -0.014 0.000 0.289 267 I C 0.217 176.314 176.117 -0.032 0.000 1.001 267 I CA -0.408 60.849 61.300 -0.073 0.000 1.193 267 I CB 1.364 39.325 38.000 -0.064 0.000 1.345 267 I HN 0.515 nan 8.210 nan 0.000 0.461 268 D N 5.455 125.847 120.400 -0.013 0.000 2.811 268 D HA -0.209 4.423 4.640 -0.014 0.000 0.231 268 D C 1.104 177.404 176.300 0.001 0.000 1.157 268 D CA 1.658 55.660 54.000 0.004 0.000 0.716 268 D CB -0.905 39.898 40.800 0.006 0.000 1.077 268 D HN 1.136 nan 8.370 nan 0.000 0.428 269 G N -0.180 108.617 108.800 -0.004 0.000 2.258 269 G HA2 -0.335 3.617 3.960 -0.014 0.000 0.233 269 G HA3 -0.335 3.617 3.960 -0.014 0.000 0.233 269 G C 0.119 175.017 174.900 -0.004 0.000 1.006 269 G CA 0.368 45.469 45.100 0.001 0.000 0.620 269 G HN 0.584 nan 8.290 nan 0.000 0.511 270 E N 1.407 121.601 120.200 -0.010 0.000 2.227 270 E HA 0.521 4.862 4.350 -0.014 0.000 0.282 270 E C -0.520 176.070 176.600 -0.017 0.000 1.015 270 E CA -0.202 56.191 56.400 -0.011 0.000 0.823 270 E CB 0.550 30.243 29.700 -0.011 0.000 1.081 270 E HN 0.065 nan 8.360 nan 0.000 0.396 271 T N 4.100 118.650 114.554 -0.008 0.000 2.782 271 T HA 0.171 4.513 4.350 -0.014 0.000 0.298 271 T C -0.075 174.620 174.700 -0.009 0.000 0.944 271 T CA -0.043 62.056 62.100 -0.002 0.000 1.001 271 T CB 0.901 69.776 68.868 0.011 0.000 0.932 271 T HN 0.465 nan 8.240 nan 0.000 0.524 272 T N 2.212 116.756 114.554 -0.017 0.000 2.598 272 T HA 0.715 5.057 4.350 -0.014 0.000 0.254 272 T C -1.290 173.401 174.700 -0.015 0.000 0.889 272 T CA -0.488 61.601 62.100 -0.018 0.000 1.091 272 T CB 1.193 70.048 68.868 -0.023 0.000 1.437 272 T HN 0.225 nan 8.240 nan 0.000 0.542 273 V N 2.438 122.341 119.914 -0.018 0.000 2.567 273 V HA 0.526 4.637 4.120 -0.014 0.000 0.298 273 V C -0.946 175.142 176.094 -0.010 0.000 1.047 273 V CA -0.815 61.478 62.300 -0.012 0.000 0.880 273 V CB 1.502 33.306 31.823 -0.032 0.000 1.009 273 V HN 0.635 nan 8.190 nan 0.000 0.429 274 I N 3.120 123.697 120.570 0.011 0.000 2.750 274 I HA 0.873 5.035 4.170 -0.014 0.000 0.308 274 I C 0.777 176.915 176.117 0.036 0.000 1.016 274 I CA -0.054 61.244 61.300 -0.002 0.000 1.098 274 I CB 1.923 39.900 38.000 -0.038 0.000 1.279 274 I HN 0.712 nan 8.210 nan 0.000 0.454 275 G N 1.151 109.931 108.800 -0.033 0.000 3.183 275 G HA2 0.714 4.665 3.960 -0.014 0.000 0.247 275 G HA3 0.714 4.665 3.960 -0.014 0.000 0.247 275 G C -0.338 174.460 174.900 -0.170 0.000 1.211 275 G CA -0.376 44.664 45.100 -0.101 0.000 0.835 275 G HN 1.100 nan 8.290 nan 0.000 0.604 276 G N -2.120 106.440 108.800 -0.400 0.000 2.758 276 G HA2 0.206 4.158 3.960 -0.014 0.000 0.686 276 G HA3 0.206 4.158 3.960 -0.014 0.000 0.686 276 G C 0.992 175.845 174.900 -0.080 0.000 1.389 276 G CA 0.559 45.539 45.100 -0.199 0.000 0.845 276 G HN 1.923 nan 8.290 nan 0.000 0.572 277 T N -1.745 112.887 114.554 0.130 0.000 2.946 277 T HA -0.076 4.265 4.350 -0.014 0.000 0.271 277 T C 2.402 177.090 174.700 -0.020 0.000 1.104 277 T CA 2.259 64.410 62.100 0.085 0.000 1.114 277 T CB -0.247 68.719 68.868 0.165 0.000 0.867 277 T HN 1.057 nan 8.240 nan 0.000 0.513 278 S N 1.643 117.310 115.700 -0.054 0.000 2.440 278 S HA 0.105 4.567 4.470 -0.014 0.000 0.238 278 S C 2.409 176.906 174.600 -0.170 0.000 1.010 278 S CA 0.806 58.938 58.200 -0.114 0.000 0.972 278 S CB -0.525 62.574 63.200 -0.168 0.000 0.774 278 S HN 0.819 nan 8.310 nan 0.000 0.501 279 A N 0.676 123.358 122.820 -0.230 0.000 2.072 279 A HA 0.146 4.457 4.320 -0.014 0.000 0.216 279 A C 2.123 179.478 177.584 -0.381 0.000 1.156 279 A CA 0.572 52.361 52.037 -0.413 0.000 0.701 279 A CB -0.318 18.283 19.000 -0.665 0.000 0.816 279 A HN 0.366 nan 8.150 nan 0.000 0.458 280 V N -0.288 119.464 119.914 -0.269 0.000 2.591 280 V HA -0.117 3.995 4.120 -0.014 0.000 0.249 280 V C 2.897 178.801 176.094 -0.317 0.000 1.053 280 V CA 1.521 63.606 62.300 -0.357 0.000 1.068 280 V CB -1.072 30.594 31.823 -0.263 0.000 0.689 280 V HN 0.543 nan 8.190 nan 0.000 0.462 281 A N 1.460 124.202 122.820 -0.130 0.000 1.873 281 A HA -0.044 4.268 4.320 -0.014 0.000 0.215 281 A C 0.827 178.409 177.584 -0.004 0.000 1.186 281 A CA 1.825 53.850 52.037 -0.020 0.000 0.616 281 A CB -1.749 17.262 19.000 0.018 0.000 0.823 281 A HN 0.564 nan 8.150 nan 0.000 0.442 282 P HA -0.123 nan 4.420 nan 0.000 0.219 282 P C 1.709 179.019 177.300 0.015 0.000 1.150 282 P CA 1.065 64.160 63.100 -0.009 0.000 0.814 282 P CB -0.174 31.497 31.700 -0.050 0.000 0.787 283 L N -0.465 120.705 121.223 -0.088 0.000 1.990 283 L HA -0.137 4.195 4.340 -0.014 0.000 0.213 283 L C 2.122 179.163 176.870 0.286 0.000 1.072 283 L CA 2.232 57.056 54.840 -0.026 0.000 0.755 283 L CB -1.531 40.351 42.059 -0.295 0.000 0.889 283 L HN -0.209 nan 8.230 nan 0.000 0.432 284 F N -0.270 119.779 119.950 0.166 0.000 2.743 284 F HA 0.284 4.802 4.527 -0.014 0.000 0.297 284 F C 2.413 178.251 175.800 0.064 0.000 1.131 284 F CA 0.155 58.223 58.000 0.114 0.000 1.426 284 F CB -1.595 37.443 39.000 0.063 0.000 1.116 284 F HN 0.207 nan 8.300 nan 0.000 0.583 285 A N 0.161 123.122 122.820 0.235 0.000 1.969 285 A HA 0.044 4.355 4.320 -0.014 0.000 0.218 285 A C 2.453 180.123 177.584 0.143 0.000 1.169 285 A CA 1.538 53.662 52.037 0.145 0.000 0.635 285 A CB -0.937 18.123 19.000 0.100 0.000 0.810 285 A HN 0.234 nan 8.150 nan 0.000 0.445 286 A N -0.580 122.362 122.820 0.203 0.000 1.968 286 A HA 0.088 4.399 4.320 -0.014 0.000 0.217 286 A C 2.037 179.747 177.584 0.210 0.000 1.169 286 A CA 1.483 53.654 52.037 0.223 0.000 0.638 286 A CB -0.486 18.691 19.000 0.295 0.000 0.812 286 A HN 0.581 nan 8.150 nan 0.000 0.446 287 L N 0.338 121.663 121.223 0.170 0.000 1.989 287 L HA -0.119 4.212 4.340 -0.014 0.000 0.211 287 L C 2.316 179.116 176.870 -0.117 0.000 1.071 287 L CA 2.211 56.940 54.840 -0.186 0.000 0.749 287 L CB -0.895 40.945 42.059 -0.366 0.000 0.890 287 L HN 0.165 nan 8.230 nan 0.000 0.431 288 V N 0.280 120.169 119.914 -0.043 0.000 2.720 288 V HA -0.221 3.890 4.120 -0.014 0.000 0.256 288 V C 2.791 178.880 176.094 -0.010 0.000 1.082 288 V CA 1.288 63.565 62.300 -0.037 0.000 1.101 288 V CB -1.572 30.247 31.823 -0.007 0.000 0.693 288 V HN 0.606 nan 8.190 nan 0.000 0.479 289 A N 0.335 123.169 122.820 0.024 0.000 1.930 289 A HA -0.158 4.153 4.320 -0.014 0.000 0.217 289 A C 2.436 180.033 177.584 0.021 0.000 1.175 289 A CA 1.431 53.488 52.037 0.033 0.000 0.627 289 A CB -0.353 18.682 19.000 0.058 0.000 0.815 289 A HN 0.516 nan 8.150 nan 0.000 0.443 290 R N -0.586 119.925 120.500 0.019 0.000 2.073 290 R HA 0.085 4.416 4.340 -0.014 0.000 0.229 290 R C 1.953 178.241 176.300 -0.019 0.000 1.120 290 R CA 1.342 57.449 56.100 0.012 0.000 0.967 290 R CB -0.440 29.877 30.300 0.028 0.000 0.862 290 R HN 0.530 nan 8.270 nan 0.000 0.436 291 I N 1.453 121.993 120.570 -0.050 0.000 2.226 291 I HA -0.262 3.900 4.170 -0.014 0.000 0.245 291 I C 1.784 177.877 176.117 -0.040 0.000 1.100 291 I CA 1.016 62.279 61.300 -0.062 0.000 1.374 291 I CB -0.374 37.568 38.000 -0.097 0.000 1.057 291 I HN 0.138 nan 8.210 nan 0.000 0.413 292 N N 0.724 119.408 118.700 -0.027 0.000 2.104 292 N HA -0.252 4.479 4.740 -0.014 0.000 0.190 292 N C 1.744 177.248 175.510 -0.010 0.000 1.024 292 N CA 1.313 54.353 53.050 -0.016 0.000 0.853 292 N CB -0.426 38.059 38.487 -0.004 0.000 1.008 292 N HN 0.487 nan 8.380 nan 0.000 0.424 293 Q N 1.140 120.937 119.800 -0.005 0.000 1.927 293 Q HA -0.251 4.081 4.340 -0.014 0.000 0.210 293 Q C 1.900 177.896 176.000 -0.006 0.000 1.001 293 Q CA 2.114 57.916 55.803 -0.001 0.000 0.862 293 Q CB -0.160 28.581 28.738 0.005 0.000 0.934 293 Q HN -0.021 nan 8.270 nan 0.000 0.420 294 K N 0.297 120.690 120.400 -0.011 0.000 2.089 294 K HA -0.168 4.143 4.320 -0.014 0.000 0.210 294 K C 2.000 178.590 176.600 -0.016 0.000 1.048 294 K CA 1.887 58.166 56.287 -0.014 0.000 0.926 294 K CB -0.567 31.921 32.500 -0.020 0.000 0.714 294 K HN 0.433 nan 8.250 nan 0.000 0.448 295 L N -1.784 119.427 121.223 -0.020 0.000 2.109 295 L HA 0.026 4.357 4.340 -0.014 0.000 0.207 295 L C 1.535 178.397 176.870 -0.013 0.000 1.086 295 L CA 0.938 55.766 54.840 -0.020 0.000 0.760 295 L CB -0.488 41.556 42.059 -0.025 0.000 0.910 295 L HN 0.608 nan 8.230 nan 0.000 0.437 296 G N 1.001 109.795 108.800 -0.009 0.000 2.136 296 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.242 296 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.242 296 G C 0.107 175.004 174.900 -0.004 0.000 0.989 296 G CA 0.533 45.630 45.100 -0.005 0.000 0.682 296 G HN 0.535 nan 8.290 nan 0.000 0.522 297 K N -0.959 119.437 120.400 -0.006 0.000 2.557 297 K HA 0.619 4.930 4.320 -0.014 0.000 0.261 297 K C -3.335 173.262 176.600 -0.006 0.000 0.932 297 K CA -2.053 54.231 56.287 -0.005 0.000 0.829 297 K CB 2.826 35.322 32.500 -0.007 0.000 1.358 297 K HN -0.016 nan 8.250 nan 0.000 0.430 298 P HA -0.035 nan 4.420 nan 0.000 0.271 298 P C 1.090 178.387 177.300 -0.004 0.000 1.233 298 P CA -0.423 62.677 63.100 -0.001 0.000 0.764 298 P CB 1.099 32.801 31.700 0.004 0.000 0.825 299 V N 1.023 120.930 119.914 -0.011 0.000 3.444 299 V HA 0.066 4.178 4.120 -0.014 0.000 0.271 299 V C 1.507 177.600 176.094 -0.002 0.000 1.188 299 V CA 0.891 63.179 62.300 -0.020 0.000 1.168 299 V CB -1.885 29.916 31.823 -0.038 0.000 0.810 299 V HN 0.787 nan 8.190 nan 0.000 0.500 300 G N 0.374 109.183 108.800 0.015 0.000 2.648 300 G HA2 -0.412 3.539 3.960 -0.014 0.000 0.357 300 G HA3 -0.412 3.539 3.960 -0.014 0.000 0.357 300 G C 0.177 175.132 174.900 0.091 0.000 1.342 300 G CA 0.930 46.056 45.100 0.043 0.000 0.978 300 G HN 0.871 nan 8.290 nan 0.000 0.532 301 Y N 0.918 121.187 120.300 -0.051 0.000 2.650 301 Y HA 0.294 4.835 4.550 -0.014 0.000 0.331 301 Y C 1.642 177.472 175.900 -0.117 0.000 1.165 301 Y CA -0.229 57.827 58.100 -0.075 0.000 1.473 301 Y CB 0.144 38.576 38.460 -0.046 0.000 1.224 301 Y HN 0.335 nan 8.280 nan 0.000 0.533 302 L N 5.287 126.472 121.223 -0.063 0.000 2.575 302 L HA -0.039 4.293 4.340 -0.014 0.000 0.228 302 L C 1.744 178.371 176.870 -0.405 0.000 1.075 302 L CA 0.132 54.849 54.840 -0.205 0.000 0.867 302 L CB -0.189 41.815 42.059 -0.091 0.000 1.097 302 L HN 0.749 nan 8.230 nan 0.000 0.485 303 N N 1.059 119.383 118.700 -0.627 0.000 2.049 303 N HA -0.228 4.504 4.740 -0.014 0.000 0.198 303 N C -1.065 173.780 175.510 -1.108 0.000 1.030 303 N CA 1.665 54.169 53.050 -0.911 0.000 0.870 303 N CB -1.055 36.624 38.487 -1.346 0.000 1.045 303 N HN 0.253 nan 8.380 nan 0.000 0.434 304 P HA -0.082 nan 4.420 nan 0.000 0.214 304 P C 1.394 178.499 177.300 -0.325 0.000 1.163 304 P CA 1.475 64.065 63.100 -0.850 0.000 0.883 304 P CB -0.144 31.129 31.700 -0.713 0.000 0.788 305 T N -0.015 114.357 114.554 -0.304 0.000 2.684 305 T HA -0.134 4.208 4.350 -0.014 0.000 0.267 305 T C 1.757 176.428 174.700 -0.048 0.000 1.036 305 T CA 1.165 63.180 62.100 -0.141 0.000 1.148 305 T CB -1.010 67.775 68.868 -0.138 0.000 0.863 305 T HN 0.024 nan 8.240 nan 0.000 0.436 306 L N -0.554 120.646 121.223 -0.039 0.000 2.042 306 L HA -0.127 4.205 4.340 -0.014 0.000 0.210 306 L C 2.290 179.204 176.870 0.074 0.000 1.076 306 L CA 1.569 56.458 54.840 0.082 0.000 0.749 306 L CB -0.608 41.514 42.059 0.104 0.000 0.893 306 L HN 0.297 nan 8.230 nan 0.000 0.432 307 Y N 0.642 120.922 120.300 -0.032 0.000 2.639 307 Y HA -0.213 4.329 4.550 -0.014 0.000 0.297 307 Y C 2.035 177.952 175.900 0.027 0.000 1.151 307 Y CA 0.897 59.011 58.100 0.023 0.000 1.335 307 Y CB -0.244 38.299 38.460 0.139 0.000 0.994 307 Y HN 0.461 nan 8.280 nan 0.000 0.548 308 Q N -1.305 118.570 119.800 0.125 0.000 2.159 308 Q HA 0.269 4.600 4.340 -0.014 0.000 0.217 308 Q C -0.300 175.734 176.000 0.056 0.000 0.818 308 Q CA 0.057 55.908 55.803 0.080 0.000 1.008 308 Q CB -0.230 28.549 28.738 0.069 0.000 1.148 308 Q HN 0.250 nan 8.270 nan 0.000 0.491 309 L N 3.009 124.278 121.223 0.076 0.000 2.436 309 L HA 0.376 4.708 4.340 -0.014 0.000 0.265 309 L C -1.684 175.240 176.870 0.089 0.000 1.168 309 L CA -2.025 52.861 54.840 0.078 0.000 0.815 309 L CB 0.398 42.532 42.059 0.124 0.000 1.109 309 L HN 0.171 nan 8.230 nan 0.000 0.462 310 P HA 0.120 nan 4.420 nan 0.000 0.272 310 P C -2.217 175.132 177.300 0.080 0.000 1.240 310 P CA -1.255 61.873 63.100 0.046 0.000 0.791 310 P CB 0.028 31.736 31.700 0.014 0.000 0.978 311 P HA -0.226 nan 4.420 nan 0.000 0.215 311 P C 1.228 178.564 177.300 0.061 0.000 1.157 311 P CA 1.644 64.786 63.100 0.070 0.000 0.874 311 P CB -0.134 31.582 31.700 0.027 0.000 0.790 312 E N 0.779 120.985 120.200 0.011 0.000 2.510 312 E HA -0.072 4.270 4.350 -0.014 0.000 0.202 312 E C 1.347 177.902 176.600 -0.075 0.000 1.072 312 E CA 0.513 56.898 56.400 -0.023 0.000 0.883 312 E CB -0.622 29.061 29.700 -0.029 0.000 0.818 312 E HN 0.120 nan 8.360 nan 0.000 0.548 313 V N 0.078 119.924 119.914 -0.113 0.000 3.506 313 V HA 0.124 4.235 4.120 -0.014 0.000 0.263 313 V C 0.308 176.011 176.094 -0.651 0.000 1.203 313 V CA 0.636 62.710 62.300 -0.376 0.000 1.133 313 V CB -0.512 31.024 31.823 -0.477 0.000 0.802 313 V HN 0.077 nan 8.190 nan 0.000 0.459 314 F N -1.254 118.644 119.950 -0.087 0.000 2.565 314 F HA 0.513 5.032 4.527 -0.014 0.000 0.313 314 F C 0.033 175.804 175.800 -0.048 0.000 1.091 314 F CA -0.990 56.959 58.000 -0.085 0.000 0.915 314 F CB 1.176 40.110 39.000 -0.111 0.000 1.208 314 F HN -0.125 nan 8.300 nan 0.000 0.453 315 H N 2.548 121.678 119.070 0.100 0.000 2.580 315 H HA 0.124 4.671 4.556 -0.013 0.000 0.322 315 H C -1.197 174.162 175.328 0.051 0.000 1.082 315 H CA -0.129 55.953 56.048 0.056 0.000 1.383 315 H CB 1.232 31.020 29.762 0.043 0.000 1.450 315 H HN 0.589 nan 8.280 nan 0.000 0.505 316 D N 5.723 126.079 120.400 -0.073 0.000 2.317 316 D HA 0.157 4.789 4.640 -0.014 0.000 0.234 316 D C -0.059 176.286 176.300 0.076 0.000 1.112 316 D CA -0.486 53.514 54.000 0.000 0.000 0.840 316 D CB 0.396 41.164 40.800 -0.055 0.000 1.078 316 D HN 0.480 nan 8.370 nan 0.000 0.486 317 I N 3.198 123.818 120.570 0.084 0.000 2.371 317 I HA 0.131 4.292 4.170 -0.014 0.000 0.290 317 I C 1.612 177.743 176.117 0.023 0.000 1.028 317 I CA -0.152 61.200 61.300 0.087 0.000 1.345 317 I CB 1.610 39.651 38.000 0.068 0.000 1.407 317 I HN 0.482 nan 8.210 nan 0.000 0.501 318 T N 0.635 115.211 114.554 0.036 0.000 2.969 318 T HA 0.261 4.603 4.350 -0.014 0.000 0.258 318 T C 0.464 175.177 174.700 0.021 0.000 0.962 318 T CA -0.239 61.871 62.100 0.016 0.000 0.903 318 T CB 0.172 69.049 68.868 0.015 0.000 1.177 318 T HN 0.502 nan 8.240 nan 0.000 0.511 319 E N 1.003 121.224 120.200 0.035 0.000 2.191 319 E HA 0.581 4.923 4.350 -0.014 0.000 0.278 319 E C 0.056 176.677 176.600 0.035 0.000 0.972 319 E CA -0.464 55.957 56.400 0.034 0.000 0.804 319 E CB 1.560 31.286 29.700 0.043 0.000 1.110 319 E HN 0.652 nan 8.360 nan 0.000 0.394 320 G N 2.400 111.216 108.800 0.027 0.000 2.570 320 G HA2 -0.083 3.869 3.960 -0.014 0.000 0.686 320 G HA3 -0.083 3.869 3.960 -0.014 0.000 0.686 320 G C -1.182 173.726 174.900 0.013 0.000 1.257 320 G CA -0.640 44.474 45.100 0.025 0.000 0.846 320 G HN 0.714 nan 8.290 nan 0.000 0.627 321 N N -1.173 117.531 118.700 0.006 0.000 2.525 321 N HA 0.663 5.395 4.740 -0.014 0.000 0.270 321 N C -0.117 175.384 175.510 -0.016 0.000 1.321 321 N CA -0.461 52.588 53.050 -0.002 0.000 0.797 321 N CB 1.447 39.926 38.487 -0.013 0.000 1.529 321 N HN 0.781 nan 8.380 nan 0.000 0.491 322 N N -0.610 118.084 118.700 -0.009 0.000 2.535 322 N HA 0.111 4.842 4.740 -0.014 0.000 0.294 322 N C -1.329 174.169 175.510 -0.020 0.000 1.408 322 N CA -0.296 52.731 53.050 -0.038 0.000 0.927 322 N CB 0.043 38.517 38.487 -0.022 0.000 1.276 322 N HN 0.631 nan 8.380 nan 0.000 0.505 323 D N 1.415 121.802 120.400 -0.022 0.000 2.412 323 D HA 0.172 4.803 4.640 -0.014 0.000 0.224 323 D C 0.735 177.029 176.300 -0.010 0.000 1.093 323 D CA -0.606 53.397 54.000 0.005 0.000 0.850 323 D CB 0.761 41.557 40.800 -0.006 0.000 1.046 323 D HN 0.484 nan 8.370 nan 0.000 0.507 324 I N 0.831 121.394 120.570 -0.010 0.000 3.736 324 I HA 0.524 4.686 4.170 -0.014 0.000 0.338 324 I C 0.579 176.691 176.117 -0.009 0.000 1.558 324 I CA -0.557 60.728 61.300 -0.026 0.000 1.147 324 I CB 0.821 38.786 38.000 -0.058 0.000 1.275 324 I HN 0.209 nan 8.210 nan 0.000 0.454 325 A N 1.337 124.161 122.820 0.006 0.000 2.140 325 A HA 0.352 4.664 4.320 -0.014 0.000 0.199 325 A C 0.584 178.165 177.584 -0.005 0.000 1.416 325 A CA 0.132 52.167 52.037 -0.004 0.000 1.018 325 A CB 0.243 19.234 19.000 -0.015 0.000 1.117 325 A HN 0.618 nan 8.150 nan 0.000 0.480 326 N N -1.977 116.728 118.700 0.008 0.000 3.364 326 N HA 0.242 4.974 4.740 -0.014 0.000 0.294 326 N C -0.839 174.676 175.510 0.008 0.000 1.562 326 N CA -0.791 52.263 53.050 0.007 0.000 0.862 326 N CB 0.387 38.880 38.487 0.011 0.000 1.691 326 N HN -0.122 nan 8.380 nan 0.000 0.572 327 R N -0.537 119.966 120.500 0.006 0.000 2.334 327 R HA 0.271 4.603 4.340 -0.014 0.000 0.216 327 R C 1.452 177.752 176.300 -0.001 0.000 0.905 327 R CA 0.302 56.403 56.100 0.001 0.000 1.064 327 R CB -0.700 29.600 30.300 0.000 0.000 1.046 327 R HN 0.692 nan 8.270 nan 0.000 0.508 328 A N 1.551 124.375 122.820 0.006 0.000 2.019 328 A HA -0.134 4.177 4.320 -0.014 0.000 0.219 328 A C 0.591 178.153 177.584 -0.037 0.000 1.164 328 A CA 0.757 52.792 52.037 -0.005 0.000 0.644 328 A CB -0.204 18.810 19.000 0.023 0.000 0.805 328 A HN 0.405 nan 8.150 nan 0.000 0.449 329 R N -2.073 118.402 120.500 -0.042 0.000 3.305 329 R HA -0.114 4.217 4.340 -0.014 0.000 0.268 329 R C -1.268 174.949 176.300 -0.138 0.000 1.087 329 R CA 0.830 56.892 56.100 -0.063 0.000 0.725 329 R CB -2.328 27.948 30.300 -0.040 0.000 1.233 329 R HN 0.547 nan 8.270 nan 0.000 0.416 330 I N 0.828 121.255 120.570 -0.240 0.000 2.447 330 I HA 0.325 4.487 4.170 -0.014 0.000 0.287 330 I C -0.111 175.700 176.117 -0.510 0.000 1.023 330 I CA -0.868 60.073 61.300 -0.599 0.000 1.083 330 I CB 1.253 38.625 38.000 -1.047 0.000 1.245 330 I HN -0.039 nan 8.210 nan 0.000 0.434 331 Y N 4.281 124.499 120.300 -0.137 0.000 2.342 331 Y HA 0.381 4.922 4.550 -0.014 0.000 0.334 331 Y C 0.339 176.192 175.900 -0.078 0.000 1.067 331 Y CA -0.340 57.685 58.100 -0.124 0.000 1.128 331 Y CB 1.542 39.939 38.460 -0.105 0.000 1.200 331 Y HN 0.494 nan 8.280 nan 0.000 0.464 332 Q N 2.285 122.126 119.800 0.069 0.000 2.241 332 Q HA 0.695 5.027 4.340 -0.014 0.000 0.254 332 Q C -0.809 175.209 176.000 0.031 0.000 0.917 332 Q CA -0.738 55.084 55.803 0.032 0.000 0.919 332 Q CB 1.189 29.933 28.738 0.010 0.000 1.237 332 Q HN 0.840 nan 8.270 nan 0.000 0.434 333 A N 2.357 125.179 122.820 0.004 0.000 2.272 333 A HA 0.864 5.176 4.320 -0.014 0.000 0.275 333 A C 0.138 177.717 177.584 -0.008 0.000 1.096 333 A CA 0.424 52.447 52.037 -0.023 0.000 0.822 333 A CB 0.848 19.832 19.000 -0.027 0.000 1.088 333 A HN 0.888 nan 8.150 nan 0.000 0.495 334 G N -1.044 107.744 108.800 -0.019 0.000 2.488 334 G HA2 0.578 4.529 3.960 -0.014 0.000 0.301 334 G HA3 0.578 4.529 3.960 -0.014 0.000 0.301 334 G C -3.366 171.530 174.900 -0.007 0.000 1.339 334 G CA -0.616 44.483 45.100 -0.001 0.000 0.803 334 G HN 0.595 nan 8.290 nan 0.000 0.482 335 P HA 0.384 nan 4.420 nan 0.000 0.264 335 P C 0.802 178.107 177.300 0.008 0.000 1.193 335 P CA 1.756 64.856 63.100 0.000 0.000 0.763 335 P CB 0.694 32.398 31.700 0.006 0.000 0.810 336 G N 3.024 111.821 108.800 -0.005 0.000 2.860 336 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.553 336 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.553 336 G C -0.778 174.139 174.900 0.029 0.000 1.439 336 G CA -0.436 44.672 45.100 0.013 0.000 0.879 336 G HN 0.657 nan 8.290 nan 0.000 0.545 337 W N 1.519 122.754 121.300 -0.107 0.000 2.626 337 W HA 0.300 4.953 4.660 -0.013 0.000 0.331 337 W C 0.798 177.290 176.519 -0.045 0.000 1.076 337 W CA 1.752 59.039 57.345 -0.097 0.000 1.239 337 W CB 0.174 29.592 29.460 -0.071 0.000 1.129 337 W HN 0.980 nan 8.180 nan 0.000 0.557 338 D N 4.893 124.779 120.400 -0.856 0.000 2.661 338 D HA 0.294 4.926 4.640 -0.014 0.000 0.228 338 D C -2.404 173.148 176.300 -1.247 0.000 1.210 338 D CA -1.797 51.831 54.000 -0.621 0.000 0.826 338 D CB 1.752 42.400 40.800 -0.253 0.000 1.542 338 D HN 0.119 nan 8.370 nan 0.000 0.447 339 P HA 0.022 nan 4.420 nan 0.000 0.269 339 P C 0.059 177.216 177.300 -0.240 0.000 1.376 339 P CA 0.144 63.017 63.100 -0.378 0.000 0.775 339 P CB -0.195 31.283 31.700 -0.371 0.000 1.345 340 C N -1.658 117.475 119.300 -0.279 0.000 2.544 340 C HA 0.116 4.568 4.460 -0.014 0.000 0.475 340 C C 2.038 176.939 174.990 -0.148 0.000 1.360 340 C CA 1.186 60.130 59.018 -0.124 0.000 2.555 340 C CB -0.213 27.488 27.740 -0.065 0.000 3.012 340 C HN 0.323 nan 8.230 nan 0.000 0.552 341 T N -1.973 112.421 114.554 -0.267 0.000 3.145 341 T HA 0.488 4.829 4.350 -0.014 0.000 0.281 341 T C 1.068 175.541 174.700 -0.378 0.000 1.003 341 T CA 1.075 63.048 62.100 -0.212 0.000 0.901 341 T CB 0.176 68.976 68.868 -0.113 0.000 1.112 341 T HN 0.884 nan 8.240 nan 0.000 0.535 342 G N 2.799 111.131 108.800 -0.779 0.000 2.634 342 G HA2 -0.333 3.618 3.960 -0.014 0.000 0.309 342 G HA3 -0.333 3.618 3.960 -0.014 0.000 0.309 342 G C 0.695 175.045 174.900 -0.917 0.000 1.265 342 G CA 0.404 44.822 45.100 -1.136 0.000 0.998 342 G HN 0.525 nan 8.290 nan 0.000 0.551 343 L N 2.345 123.263 121.223 -0.507 0.000 2.362 343 L HA 0.365 4.696 4.340 -0.014 0.000 0.219 343 L C 1.869 178.480 176.870 -0.432 0.000 1.134 343 L CA 1.178 55.670 54.840 -0.581 0.000 0.807 343 L CB -1.180 40.179 42.059 -1.168 0.000 0.927 343 L HN 1.905 nan 8.230 nan 0.000 0.447 344 G N -0.539 108.106 108.800 -0.258 0.000 2.466 344 G HA2 -0.179 3.772 3.960 -0.014 0.000 0.316 344 G HA3 -0.179 3.772 3.960 -0.014 0.000 0.316 344 G C -0.416 174.503 174.900 0.033 0.000 1.270 344 G CA -0.335 44.726 45.100 -0.064 0.000 0.982 344 G HN 0.240 nan 8.290 nan 0.000 0.506 345 S N 1.530 117.257 115.700 0.045 0.000 2.513 345 S HA 0.722 5.184 4.470 -0.014 0.000 0.276 345 S C -1.775 172.759 174.600 -0.110 0.000 1.254 345 S CA -0.423 57.709 58.200 -0.113 0.000 1.053 345 S CB 1.959 64.907 63.200 -0.419 0.000 0.958 345 S HN 0.758 nan 8.310 nan 0.000 0.491 346 P HA 0.295 nan 4.420 nan 0.000 0.272 346 P C -0.709 176.388 177.300 -0.339 0.000 1.230 346 P CA -0.483 62.367 63.100 -0.417 0.000 0.788 346 P CB 0.473 31.802 31.700 -0.618 0.000 0.949 347 I N 1.396 121.764 120.570 -0.337 0.000 2.557 347 I HA 0.175 4.336 4.170 -0.014 0.000 0.277 347 I C 1.877 177.868 176.117 -0.210 0.000 1.106 347 I CA -0.528 60.677 61.300 -0.159 0.000 1.180 347 I CB 0.531 38.465 38.000 -0.110 0.000 1.392 347 I HN 0.449 nan 8.210 nan 0.000 0.506 348 G N 4.345 113.015 108.800 -0.216 0.000 2.783 348 G HA2 -0.375 3.577 3.960 -0.014 0.000 0.225 348 G HA3 -0.375 3.577 3.960 -0.014 0.000 0.225 348 G C 1.399 176.183 174.900 -0.193 0.000 1.191 348 G CA 1.565 46.494 45.100 -0.286 0.000 0.774 348 G HN 0.577 nan 8.290 nan 0.000 0.632 349 I N 0.941 121.451 120.570 -0.100 0.000 2.068 349 I HA -0.212 3.949 4.170 -0.014 0.000 0.238 349 I C 2.863 178.919 176.117 -0.103 0.000 1.046 349 I CA 1.968 63.224 61.300 -0.074 0.000 1.306 349 I CB -0.469 37.516 38.000 -0.026 0.000 1.023 349 I HN 0.196 nan 8.210 nan 0.000 0.399 350 R N -0.442 119.989 120.500 -0.115 0.000 2.200 350 R HA -0.152 4.179 4.340 -0.014 0.000 0.234 350 R C 2.074 178.262 176.300 -0.187 0.000 1.127 350 R CA 1.433 57.453 56.100 -0.133 0.000 0.989 350 R CB -0.510 29.710 30.300 -0.134 0.000 0.869 350 R HN 0.403 nan 8.270 nan 0.000 0.459 351 L N 0.172 121.250 121.223 -0.242 0.000 2.270 351 L HA 0.011 4.343 4.340 -0.014 0.000 0.210 351 L C 1.731 178.481 176.870 -0.199 0.000 1.104 351 L CA 1.315 55.985 54.840 -0.283 0.000 0.804 351 L CB -0.039 41.789 42.059 -0.384 0.000 0.937 351 L HN 0.139 nan 8.230 nan 0.000 0.450 352 L N -1.431 119.695 121.223 -0.162 0.000 2.162 352 L HA -0.096 4.236 4.340 -0.014 0.000 0.205 352 L C 2.465 179.279 176.870 -0.094 0.000 1.086 352 L CA 0.842 55.610 54.840 -0.120 0.000 0.778 352 L CB -0.052 41.946 42.059 -0.101 0.000 0.928 352 L HN 0.392 nan 8.230 nan 0.000 0.446 353 Q N -0.312 119.432 119.800 -0.092 0.000 2.002 353 Q HA -0.269 4.062 4.340 -0.014 0.000 0.204 353 Q C 2.203 178.159 176.000 -0.074 0.000 0.988 353 Q CA 2.091 57.851 55.803 -0.072 0.000 0.843 353 Q CB -0.232 28.465 28.738 -0.069 0.000 0.908 353 Q HN 0.640 nan 8.270 nan 0.000 0.420 354 A N 0.154 122.918 122.820 -0.093 0.000 2.032 354 A HA -0.166 4.146 4.320 -0.014 0.000 0.221 354 A C 1.822 179.360 177.584 -0.076 0.000 1.165 354 A CA 1.249 53.234 52.037 -0.086 0.000 0.645 354 A CB -0.394 18.538 19.000 -0.112 0.000 0.807 354 A HN 0.364 nan 8.150 nan 0.000 0.453 355 L N -1.021 120.153 121.223 -0.082 0.000 2.554 355 L HA 0.205 4.537 4.340 -0.014 0.000 0.225 355 L C -0.022 176.815 176.870 -0.054 0.000 1.104 355 L CA -0.389 54.409 54.840 -0.070 0.000 0.866 355 L CB -0.114 41.896 42.059 -0.083 0.000 1.047 355 L HN 0.231 nan 8.230 nan 0.000 0.468 356 L N 0.554 121.747 121.223 -0.050 0.000 2.452 356 L HA 0.248 4.579 4.340 -0.014 0.000 0.267 356 L C -1.407 175.444 176.870 -0.032 0.000 1.188 356 L CA -1.345 53.472 54.840 -0.038 0.000 0.821 356 L CB -0.735 41.303 42.059 -0.035 0.000 1.102 356 L HN -0.042 nan 8.230 nan 0.000 0.470 357 P HA 0.000 nan 4.420 nan 0.000 0.216 357 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 357 P CB 0.000 31.689 31.700 -0.018 0.000 0.726