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 1ftp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKEFAGIKYK LDSQTNFEEY MKAIGVGAIE RKAGLALSPV IELEILDGDK DATA SEQUENCE FKLTSKTAIK NTEFTFKLGE EFDEETLDGR KVKSTITQDG PNKLVHEQKG DATA SEQUENCE DHPTIIIREF SKEQCVITIK LGDLVATRIY KAQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.046 0.000 1.182 1 V CA 0.000 62.414 62.300 0.190 0.000 1.235 1 V CB 0.000 31.890 31.823 0.111 0.000 1.184 2 K N 1.378 121.797 120.400 0.031 0.000 2.209 2 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 2 K C 1.873 178.379 176.600 -0.157 0.000 1.048 2 K CA 1.798 58.087 56.287 0.003 0.000 0.940 2 K CB -0.018 32.485 32.500 0.006 0.000 0.729 2 K HN 0.804 nan 8.250 nan 0.000 0.451 3 E N 0.312 120.300 120.200 -0.353 0.000 2.333 3 E HA -0.187 4.162 4.350 -0.001 0.000 0.198 3 E C 1.051 177.299 176.600 -0.587 0.000 1.007 3 E CA 1.112 57.197 56.400 -0.524 0.000 0.845 3 E CB -0.241 29.024 29.700 -0.726 0.000 0.766 3 E HN 0.356 nan 8.360 nan 0.000 0.507 4 F N 1.830 121.720 119.950 -0.099 0.000 2.789 4 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 4 F C 1.453 177.181 175.800 -0.120 0.000 1.132 4 F CA -0.065 57.857 58.000 -0.130 0.000 1.404 4 F CB -0.327 38.501 39.000 -0.287 0.000 1.114 4 F HN -0.073 nan 8.300 nan 0.000 0.584 5 A N 0.508 123.316 122.820 -0.019 0.000 2.540 5 A HA 0.389 4.708 4.320 -0.001 0.000 0.239 5 A C 1.657 179.236 177.584 -0.007 0.000 1.061 5 A CA 0.808 52.839 52.037 -0.010 0.000 0.758 5 A CB -0.727 18.255 19.000 -0.031 0.000 0.991 5 A HN 0.951 nan 8.150 nan 0.000 0.502 6 G N 1.246 110.046 108.800 0.000 0.000 2.225 6 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 6 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 6 G C 0.178 175.058 174.900 -0.033 0.000 0.988 6 G CA 0.316 45.406 45.100 -0.017 0.000 0.625 6 G HN 0.890 nan 8.290 nan 0.000 0.527 7 I N 1.520 122.071 120.570 -0.031 0.000 2.395 7 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 7 I C 0.519 176.469 176.117 -0.279 0.000 1.023 7 I CA -0.268 60.922 61.300 -0.184 0.000 1.350 7 I CB 1.096 38.946 38.000 -0.250 0.000 1.409 7 I HN -0.086 nan 8.210 nan 0.000 0.507 8 K N 6.654 126.878 120.400 -0.294 0.000 2.234 8 K HA 0.411 4.731 4.320 -0.001 0.000 0.277 8 K C -1.432 175.007 176.600 -0.268 0.000 1.038 8 K CA -0.561 55.624 56.287 -0.169 0.000 0.888 8 K CB 1.147 33.609 32.500 -0.062 0.000 1.091 8 K HN 0.348 nan 8.250 nan 0.000 0.467 9 Y N 1.428 121.776 120.300 0.079 0.000 2.360 9 Y HA 0.281 4.831 4.550 0.000 0.000 0.337 9 Y C 0.225 176.244 175.900 0.197 0.000 1.039 9 Y CA -0.913 57.262 58.100 0.126 0.000 1.109 9 Y CB 1.519 40.050 38.460 0.119 0.000 1.201 9 Y HN 0.408 nan 8.280 nan 0.000 0.458 10 K N 3.030 123.630 120.400 0.334 0.000 2.206 10 K HA 0.481 4.800 4.320 -0.001 0.000 0.264 10 K C -1.148 175.565 176.600 0.189 0.000 0.967 10 K CA -0.891 55.545 56.287 0.249 0.000 0.844 10 K CB 0.928 33.499 32.500 0.119 0.000 1.099 10 K HN 0.682 nan 8.250 nan 0.000 0.441 11 L N 4.173 125.440 121.223 0.073 0.000 2.660 11 L HA 0.005 4.344 4.340 -0.001 0.000 0.272 11 L C 0.288 177.024 176.870 -0.225 0.000 1.194 11 L CA 1.080 55.696 54.840 -0.374 0.000 0.945 11 L CB 0.294 42.114 42.059 -0.399 0.000 1.212 11 L HN 0.988 nan 8.230 nan 0.000 0.490 12 D N 1.714 121.962 120.400 -0.252 0.000 2.369 12 D HA 0.120 4.759 4.640 -0.001 0.000 0.231 12 D C 0.114 176.328 176.300 -0.144 0.000 0.967 12 D CA 0.845 54.764 54.000 -0.136 0.000 0.905 12 D CB 0.494 41.248 40.800 -0.077 0.000 1.044 12 D HN 0.631 nan 8.370 nan 0.000 0.487 13 S N -0.999 114.584 115.700 -0.195 0.000 2.565 13 S HA 0.491 4.960 4.470 -0.001 0.000 0.269 13 S C -1.786 172.701 174.600 -0.188 0.000 1.153 13 S CA -0.903 57.207 58.200 -0.150 0.000 0.835 13 S CB 1.509 64.653 63.200 -0.093 0.000 1.122 13 S HN 0.283 nan 8.310 nan 0.000 0.462 14 Q N 0.391 120.114 119.800 -0.129 0.000 2.482 14 Q HA 0.742 5.081 4.340 -0.001 0.000 0.286 14 Q C -1.738 174.244 176.000 -0.031 0.000 1.007 14 Q CA -1.005 54.730 55.803 -0.113 0.000 0.801 14 Q CB 1.898 30.535 28.738 -0.169 0.000 1.455 14 Q HN 0.637 nan 8.270 nan 0.000 0.398 15 T N 2.087 116.641 114.554 0.000 0.000 2.971 15 T HA 0.373 4.722 4.350 -0.001 0.000 0.304 15 T C -0.472 174.268 174.700 0.068 0.000 1.038 15 T CA -0.553 61.562 62.100 0.026 0.000 1.007 15 T CB 0.702 69.570 68.868 -0.000 0.000 1.055 15 T HN 0.811 nan 8.240 nan 0.000 0.451 16 N N 0.406 119.152 118.700 0.077 0.000 2.741 16 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 16 N C 0.241 175.839 175.510 0.146 0.000 1.115 16 N CA 0.522 53.621 53.050 0.082 0.000 0.724 16 N CB -1.437 37.085 38.487 0.057 0.000 1.090 16 N HN 0.646 nan 8.380 nan 0.000 0.558 17 F N 1.251 121.216 119.950 0.025 0.000 2.234 17 F HA 0.001 4.526 4.527 -0.002 0.000 0.296 17 F C 2.293 178.156 175.800 0.105 0.000 1.089 17 F CA 1.828 59.869 58.000 0.067 0.000 1.343 17 F CB 0.034 39.050 39.000 0.027 0.000 1.040 17 F HN 0.276 nan 8.300 nan 0.000 0.498 18 E N 0.046 120.231 120.200 -0.024 0.000 2.106 18 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 18 E C 1.821 178.334 176.600 -0.146 0.000 0.984 18 E CA 1.567 57.898 56.400 -0.117 0.000 0.806 18 E CB -0.108 29.576 29.700 -0.027 0.000 0.750 18 E HN 0.425 nan 8.360 nan 0.000 0.458 19 E N -0.356 119.802 120.200 -0.071 0.000 2.106 19 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 19 E C 1.597 178.135 176.600 -0.104 0.000 0.984 19 E CA 1.229 57.588 56.400 -0.067 0.000 0.806 19 E CB -0.369 29.321 29.700 -0.016 0.000 0.750 19 E HN 0.444 nan 8.360 nan 0.000 0.458 20 Y N 0.527 120.692 120.300 -0.224 0.000 2.181 20 Y HA -0.185 4.362 4.550 -0.005 0.000 0.288 20 Y C 1.917 177.618 175.900 -0.331 0.000 1.146 20 Y CA 1.618 59.564 58.100 -0.257 0.000 1.164 20 Y CB -0.158 38.157 38.460 -0.242 0.000 0.982 20 Y HN -0.018 nan 8.280 nan 0.000 0.515 21 M N 0.210 119.434 119.600 -0.626 0.000 2.117 21 M HA -0.242 4.237 4.480 -0.001 0.000 0.262 21 M C 2.119 178.159 176.300 -0.434 0.000 1.065 21 M CA 1.904 56.840 55.300 -0.607 0.000 1.114 21 M CB -0.327 31.994 32.600 -0.464 0.000 1.361 21 M HN 0.199 nan 8.290 nan 0.000 0.408 22 K N 0.335 120.548 120.400 -0.311 0.000 2.063 22 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 22 K C 2.109 178.554 176.600 -0.258 0.000 1.048 22 K CA 1.546 57.699 56.287 -0.222 0.000 0.928 22 K CB -0.386 32.022 32.500 -0.153 0.000 0.713 22 K HN 0.306 nan 8.250 nan 0.000 0.442 23 A N 2.234 124.863 122.820 -0.318 0.000 1.908 23 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 23 A C 2.098 179.364 177.584 -0.529 0.000 1.181 23 A CA 1.717 53.545 52.037 -0.348 0.000 0.627 23 A CB -0.774 18.036 19.000 -0.317 0.000 0.818 23 A HN 0.509 nan 8.150 nan 0.000 0.445 24 I N -4.363 115.807 120.570 -0.667 0.000 3.735 24 I HA 0.470 4.639 4.170 -0.001 0.000 0.310 24 I C 1.117 177.037 176.117 -0.328 0.000 1.270 24 I CA 0.630 61.510 61.300 -0.700 0.000 1.207 24 I CB -0.296 37.272 38.000 -0.721 0.000 1.013 24 I HN 0.386 nan 8.210 nan 0.000 0.452 25 G N 1.281 109.931 108.800 -0.250 0.000 2.141 25 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.242 25 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.242 25 G C 0.146 174.974 174.900 -0.120 0.000 0.982 25 G CA 0.077 45.098 45.100 -0.132 0.000 0.662 25 G HN 0.307 nan 8.290 nan 0.000 0.527 26 V N 1.245 121.061 119.914 -0.163 0.000 2.572 26 V HA 0.524 4.643 4.120 -0.001 0.000 0.291 26 V C 1.706 177.745 176.094 -0.092 0.000 1.039 26 V CA 0.272 62.499 62.300 -0.121 0.000 1.055 26 V CB 0.994 32.729 31.823 -0.147 0.000 0.969 26 V HN 0.796 nan 8.190 nan 0.000 0.482 27 G N 3.244 112.008 108.800 -0.059 0.000 2.630 27 G HA2 0.293 4.252 3.960 -0.001 0.000 0.236 27 G HA3 0.293 4.252 3.960 -0.001 0.000 0.236 27 G C 1.100 175.974 174.900 -0.042 0.000 1.248 27 G CA 0.148 45.221 45.100 -0.043 0.000 0.844 27 G HN 1.091 nan 8.290 nan 0.000 0.588 28 A N 1.250 124.050 122.820 -0.034 0.000 1.902 28 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 28 A C 2.384 179.958 177.584 -0.018 0.000 1.181 28 A CA 1.529 53.549 52.037 -0.029 0.000 0.623 28 A CB -0.342 18.643 19.000 -0.024 0.000 0.818 28 A HN 0.629 nan 8.150 nan 0.000 0.443 29 I N -0.585 119.977 120.570 -0.012 0.000 2.202 29 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 29 I C 2.423 178.541 176.117 0.001 0.000 1.091 29 I CA 1.551 62.849 61.300 -0.003 0.000 1.368 29 I CB -0.407 37.593 38.000 -0.001 0.000 1.058 29 I HN 0.270 nan 8.210 nan 0.000 0.410 30 E N 0.709 120.907 120.200 -0.003 0.000 2.077 30 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 30 E C 2.265 178.869 176.600 0.006 0.000 0.989 30 E CA 1.043 57.446 56.400 0.004 0.000 0.800 30 E CB -0.175 29.523 29.700 -0.004 0.000 0.746 30 E HN 0.306 nan 8.360 nan 0.000 0.452 31 R N 0.648 121.139 120.500 -0.015 0.000 2.083 31 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 31 R C 2.329 178.637 176.300 0.013 0.000 1.137 31 R CA 1.267 57.354 56.100 -0.021 0.000 0.951 31 R CB -0.279 29.991 30.300 -0.050 0.000 0.851 31 R HN 0.091 nan 8.270 nan 0.000 0.434 32 K N 0.437 120.843 120.400 0.009 0.000 2.020 32 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 32 K C 2.125 178.745 176.600 0.033 0.000 1.050 32 K CA 1.625 57.923 56.287 0.019 0.000 0.929 32 K CB -0.183 32.324 32.500 0.010 0.000 0.714 32 K HN 0.152 nan 8.250 nan 0.000 0.443 33 A N 0.717 123.557 122.820 0.032 0.000 1.865 33 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 33 A C 2.389 180.009 177.584 0.060 0.000 1.191 33 A CA 2.262 54.323 52.037 0.040 0.000 0.623 33 A CB -1.401 17.622 19.000 0.037 0.000 0.826 33 A HN 0.538 nan 8.150 nan 0.000 0.444 34 G N -0.523 108.323 108.800 0.078 0.000 2.450 34 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.220 34 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.220 34 G C 1.393 176.379 174.900 0.144 0.000 1.130 34 G CA 1.060 46.234 45.100 0.124 0.000 0.760 34 G HN 0.456 nan 8.290 nan 0.000 0.557 35 L N 0.389 121.683 121.223 0.119 0.000 2.552 35 L HA 0.221 4.560 4.340 -0.001 0.000 0.227 35 L C 2.762 179.671 176.870 0.066 0.000 1.146 35 L CA 0.449 55.359 54.840 0.116 0.000 0.858 35 L CB 0.141 42.259 42.059 0.097 0.000 0.969 35 L HN 0.284 nan 8.230 nan 0.000 0.451 36 A N -0.590 122.263 122.820 0.055 0.000 2.267 36 A HA 0.309 4.628 4.320 -0.001 0.000 0.213 36 A C 0.850 178.454 177.584 0.033 0.000 1.192 36 A CA -0.168 51.891 52.037 0.036 0.000 0.851 36 A CB 0.086 19.106 19.000 0.033 0.000 0.881 36 A HN 0.204 nan 8.150 nan 0.000 0.494 37 L N -0.031 121.218 121.223 0.044 0.000 2.357 37 L HA 0.396 4.735 4.340 -0.001 0.000 0.273 37 L C 0.143 177.026 176.870 0.021 0.000 1.080 37 L CA -0.347 54.518 54.840 0.041 0.000 0.803 37 L CB 1.602 43.698 42.059 0.062 0.000 1.174 37 L HN -0.020 nan 8.230 nan 0.000 0.443 38 S N 2.433 118.146 115.700 0.022 0.000 2.080 38 S HA 0.299 4.768 4.470 -0.001 0.000 0.162 38 S C -2.275 172.354 174.600 0.049 0.000 1.618 38 S CA -1.173 57.030 58.200 0.005 0.000 1.200 38 S CB 0.371 63.571 63.200 0.000 0.000 1.135 38 S HN 0.399 nan 8.310 nan 0.000 0.455 39 P HA 0.109 nan 4.420 nan 0.000 0.268 39 P C -0.692 176.749 177.300 0.235 0.000 1.208 39 P CA -0.169 63.022 63.100 0.151 0.000 0.777 39 P CB 0.635 32.446 31.700 0.184 0.000 0.875 40 V N 3.871 123.896 119.914 0.184 0.000 2.409 40 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 40 V C 0.556 176.722 176.094 0.120 0.000 1.020 40 V CA -0.546 61.858 62.300 0.173 0.000 0.848 40 V CB 0.976 32.863 31.823 0.107 0.000 0.990 40 V HN 0.424 nan 8.190 nan 0.000 0.430 41 I N 1.724 122.348 120.570 0.091 0.000 2.863 41 I HA 0.927 5.096 4.170 -0.001 0.000 0.311 41 I C -0.454 175.740 176.117 0.128 0.000 1.026 41 I CA -0.553 60.760 61.300 0.021 0.000 1.077 41 I CB 2.143 40.022 38.000 -0.201 0.000 1.262 41 I HN 0.719 nan 8.210 nan 0.000 0.461 42 E N 2.950 123.217 120.200 0.113 0.000 2.400 42 E HA 0.365 4.714 4.350 -0.001 0.000 0.285 42 E C -2.293 174.368 176.600 0.103 0.000 1.005 42 E CA -0.818 55.669 56.400 0.144 0.000 0.816 42 E CB 2.738 32.480 29.700 0.070 0.000 1.220 42 E HN 0.735 nan 8.360 nan 0.000 0.426 43 L N 3.278 124.572 121.223 0.119 0.000 2.282 43 L HA 0.485 4.824 4.340 -0.001 0.000 0.288 43 L C -1.061 175.831 176.870 0.037 0.000 1.033 43 L CA 0.105 54.986 54.840 0.068 0.000 0.807 43 L CB 1.137 43.194 42.059 -0.003 0.000 1.209 43 L HN 0.493 nan 8.230 nan 0.000 0.423 44 E N 5.126 125.338 120.200 0.019 0.000 2.212 44 E HA 0.429 4.778 4.350 -0.001 0.000 0.268 44 E C -1.064 175.506 176.600 -0.051 0.000 0.902 44 E CA -1.055 55.332 56.400 -0.022 0.000 0.779 44 E CB 2.270 31.940 29.700 -0.050 0.000 1.172 44 E HN 0.344 nan 8.360 nan 0.000 0.409 45 I N 2.420 122.925 120.570 -0.108 0.000 2.428 45 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 45 I C -0.041 175.927 176.117 -0.248 0.000 1.019 45 I CA -0.288 60.864 61.300 -0.247 0.000 1.351 45 I CB 0.287 38.138 38.000 -0.249 0.000 1.412 45 I HN 0.435 nan 8.210 nan 0.000 0.513 46 L N 4.353 125.370 121.223 -0.343 0.000 2.267 46 L HA 0.480 4.819 4.340 -0.001 0.000 0.264 46 L C -0.426 176.294 176.870 -0.249 0.000 1.021 46 L CA -0.630 54.054 54.840 -0.259 0.000 0.861 46 L CB 0.870 42.772 42.059 -0.261 0.000 1.443 46 L HN 0.544 nan 8.230 nan 0.000 0.475 47 D N 1.222 121.511 120.400 -0.184 0.000 2.346 47 D HA 0.433 5.072 4.640 -0.001 0.000 0.260 47 D C 0.503 176.705 176.300 -0.164 0.000 1.252 47 D CA 0.622 54.532 54.000 -0.151 0.000 0.895 47 D CB 0.522 41.257 40.800 -0.108 0.000 1.097 47 D HN 0.722 nan 8.370 nan 0.000 0.489 48 G N 3.192 111.890 108.800 -0.171 0.000 2.466 48 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 48 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 48 G C 0.120 174.877 174.900 -0.238 0.000 1.237 48 G CA -0.102 44.902 45.100 -0.161 0.000 0.954 48 G HN 0.517 nan 8.290 nan 0.000 0.580 49 D N 1.134 121.412 120.400 -0.203 0.000 2.328 49 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 49 D C 0.848 176.904 176.300 -0.406 0.000 1.066 49 D CA 0.368 54.215 54.000 -0.255 0.000 0.861 49 D CB -0.152 40.609 40.800 -0.063 0.000 0.912 49 D HN 0.373 nan 8.370 nan 0.000 0.521 50 K N -0.138 120.030 120.400 -0.387 0.000 2.448 50 K HA 0.180 4.500 4.320 -0.001 0.000 0.278 50 K C -0.433 175.752 176.600 -0.692 0.000 1.009 50 K CA 0.411 56.446 56.287 -0.420 0.000 0.995 50 K CB 0.572 32.904 32.500 -0.280 0.000 0.917 50 K HN -0.097 nan 8.250 nan 0.000 0.481 51 F N 1.178 120.714 119.950 -0.691 0.000 2.620 51 F HA 0.484 5.011 4.527 0.000 0.000 0.320 51 F C -0.100 175.229 175.800 -0.785 0.000 1.069 51 F CA -0.858 56.688 58.000 -0.757 0.000 0.953 51 F CB 1.894 40.273 39.000 -1.035 0.000 1.322 51 F HN 0.186 nan 8.300 nan 0.000 0.479 52 K N 2.415 122.679 120.400 -0.227 0.000 2.513 52 K HA 0.590 4.909 4.320 -0.001 0.000 0.251 52 K C -2.224 174.309 176.600 -0.112 0.000 0.939 52 K CA -0.440 55.735 56.287 -0.186 0.000 0.793 52 K CB 1.978 34.393 32.500 -0.142 0.000 1.241 52 K HN 0.719 nan 8.250 nan 0.000 0.431 53 L N 2.982 124.048 121.223 -0.261 0.000 2.329 53 L HA 0.502 4.841 4.340 -0.001 0.000 0.279 53 L C -0.104 176.605 176.870 -0.268 0.000 1.014 53 L CA -0.516 54.150 54.840 -0.289 0.000 0.814 53 L CB 2.129 43.914 42.059 -0.457 0.000 1.257 53 L HN 0.846 nan 8.230 nan 0.000 0.424 54 T N -0.808 113.687 114.554 -0.098 0.000 2.907 54 T HA 0.633 4.983 4.350 -0.001 0.000 0.292 54 T C -0.671 174.039 174.700 0.016 0.000 1.043 54 T CA -0.744 61.340 62.100 -0.027 0.000 1.003 54 T CB 1.962 70.828 68.868 -0.003 0.000 1.084 54 T HN 0.412 nan 8.240 nan 0.000 0.483 55 S N 0.838 116.572 115.700 0.056 0.000 2.557 55 S HA 0.651 5.120 4.470 -0.001 0.000 0.291 55 S C -1.269 173.380 174.600 0.083 0.000 1.116 55 S CA -0.902 57.344 58.200 0.076 0.000 0.992 55 S CB 0.658 63.922 63.200 0.107 0.000 1.028 55 S HN 1.105 nan 8.310 nan 0.000 0.484 56 K N 2.042 122.491 120.400 0.083 0.000 2.443 56 K HA 0.740 5.059 4.320 -0.001 0.000 0.252 56 K C -0.588 176.059 176.600 0.077 0.000 0.933 56 K CA -0.550 55.781 56.287 0.074 0.000 0.792 56 K CB 1.703 34.238 32.500 0.058 0.000 1.185 56 K HN 0.622 nan 8.250 nan 0.000 0.425 57 T N -0.754 113.842 114.554 0.071 0.000 2.693 57 T HA 0.597 4.946 4.350 -0.001 0.000 0.278 57 T C 0.965 175.697 174.700 0.053 0.000 0.994 57 T CA -0.356 61.783 62.100 0.065 0.000 1.033 57 T CB 1.239 70.149 68.868 0.071 0.000 1.342 57 T HN 0.508 nan 8.240 nan 0.000 0.538 58 A N 0.149 122.997 122.820 0.047 0.000 1.840 58 A HA 0.207 4.526 4.320 -0.001 0.000 0.214 58 A C 2.265 179.874 177.584 0.042 0.000 1.198 58 A CA 1.059 53.120 52.037 0.040 0.000 0.608 58 A CB -1.271 17.750 19.000 0.035 0.000 0.839 58 A HN 0.796 nan 8.150 nan 0.000 0.443 59 I N 0.086 120.683 120.570 0.045 0.000 2.053 59 I HA -0.218 3.951 4.170 -0.001 0.000 0.236 59 I C 1.293 177.441 176.117 0.052 0.000 1.038 59 I CA 1.970 63.298 61.300 0.047 0.000 1.304 59 I CB -0.280 37.751 38.000 0.051 0.000 1.023 59 I HN 0.466 nan 8.210 nan 0.000 0.395 60 K N 1.005 121.442 120.400 0.062 0.000 2.435 60 K HA 0.425 4.744 4.320 -0.001 0.000 0.251 60 K C -1.258 175.387 176.600 0.074 0.000 0.954 60 K CA -0.639 55.688 56.287 0.068 0.000 0.820 60 K CB 1.866 34.409 32.500 0.072 0.000 1.292 60 K HN 0.080 nan 8.250 nan 0.000 0.436 61 N N 1.310 120.054 118.700 0.073 0.000 2.531 61 N HA 0.214 4.953 4.740 -0.001 0.000 0.268 61 N C -1.374 174.188 175.510 0.087 0.000 1.023 61 N CA -0.572 52.522 53.050 0.074 0.000 0.896 61 N CB 2.169 40.691 38.487 0.058 0.000 1.233 61 N HN 0.533 nan 8.380 nan 0.000 0.512 62 T N 1.137 115.755 114.554 0.106 0.000 2.948 62 T HA 0.520 4.869 4.350 -0.001 0.000 0.285 62 T C -0.391 174.389 174.700 0.133 0.000 1.019 62 T CA -0.596 61.586 62.100 0.137 0.000 1.013 62 T CB 1.715 70.690 68.868 0.179 0.000 1.117 62 T HN 0.696 nan 8.240 nan 0.000 0.533 63 E N 0.352 120.658 120.200 0.176 0.000 2.396 63 E HA 0.571 4.921 4.350 -0.001 0.000 0.280 63 E C -1.830 174.927 176.600 0.261 0.000 1.065 63 E CA -1.131 55.346 56.400 0.128 0.000 0.831 63 E CB 1.196 30.933 29.700 0.061 0.000 1.272 63 E HN 0.600 nan 8.360 nan 0.000 0.443 64 F N -1.189 118.835 119.950 0.123 0.000 2.650 64 F HA 0.712 5.239 4.527 -0.000 0.000 0.310 64 F C -1.503 174.371 175.800 0.123 0.000 1.112 64 F CA -0.665 57.410 58.000 0.124 0.000 0.986 64 F CB 2.062 41.167 39.000 0.175 0.000 1.285 64 F HN 0.363 nan 8.300 nan 0.000 0.440 65 T N 4.179 118.852 114.554 0.198 0.000 2.823 65 T HA 0.790 5.139 4.350 -0.001 0.000 0.279 65 T C -1.308 173.398 174.700 0.009 0.000 0.998 65 T CA -0.401 61.717 62.100 0.031 0.000 0.994 65 T CB 1.230 70.077 68.868 -0.035 0.000 0.960 65 T HN 0.704 nan 8.240 nan 0.000 0.448 66 F N -0.100 119.712 119.950 -0.231 0.000 2.693 66 F HA 0.775 5.303 4.527 0.001 0.000 0.309 66 F C -1.173 174.605 175.800 -0.036 0.000 1.129 66 F CA -1.528 56.282 58.000 -0.316 0.000 0.948 66 F CB 1.508 40.123 39.000 -0.642 0.000 1.315 66 F HN 0.330 nan 8.300 nan 0.000 0.447 67 K N 2.565 123.047 120.400 0.137 0.000 2.274 67 K HA 0.595 4.915 4.320 -0.001 0.000 0.262 67 K C -0.901 175.901 176.600 0.336 0.000 0.961 67 K CA -0.628 55.750 56.287 0.152 0.000 0.833 67 K CB 1.172 33.721 32.500 0.083 0.000 1.102 67 K HN 0.825 nan 8.250 nan 0.000 0.436 68 L N 3.885 125.341 121.223 0.387 0.000 2.640 68 L HA -0.069 4.270 4.340 -0.001 0.000 0.280 68 L C 1.353 178.361 176.870 0.230 0.000 1.229 68 L CA 1.288 56.329 54.840 0.335 0.000 0.919 68 L CB -0.117 42.109 42.059 0.278 0.000 1.168 68 L HN 1.160 nan 8.230 nan 0.000 0.496 69 G N 2.344 111.265 108.800 0.202 0.000 2.179 69 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 69 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 69 G C 0.157 175.150 174.900 0.154 0.000 0.977 69 G CA -0.018 45.172 45.100 0.149 0.000 0.641 69 G HN 0.650 nan 8.290 nan 0.000 0.533 70 E N 0.757 121.083 120.200 0.209 0.000 2.158 70 E HA 0.397 4.746 4.350 -0.001 0.000 0.271 70 E C 0.111 176.889 176.600 0.295 0.000 0.911 70 E CA -0.596 55.927 56.400 0.205 0.000 0.767 70 E CB 1.255 31.063 29.700 0.180 0.000 1.120 70 E HN 0.428 nan 8.360 nan 0.000 0.405 71 E N 2.249 122.568 120.200 0.199 0.000 2.436 71 E HA 0.130 4.479 4.350 -0.001 0.000 0.262 71 E C -0.726 176.042 176.600 0.280 0.000 1.063 71 E CA 0.531 57.020 56.400 0.149 0.000 0.944 71 E CB 0.443 30.174 29.700 0.052 0.000 0.950 71 E HN 0.284 nan 8.360 nan 0.000 0.444 72 F N -0.797 119.177 119.950 0.039 0.000 2.741 72 F HA 0.381 4.908 4.527 0.000 0.000 0.313 72 F C -1.298 174.518 175.800 0.025 0.000 1.153 72 F CA -1.382 56.648 58.000 0.050 0.000 0.931 72 F CB 0.860 39.918 39.000 0.096 0.000 1.335 72 F HN 0.071 nan 8.300 nan 0.000 0.460 73 D N 1.729 122.237 120.400 0.179 0.000 2.225 73 D HA 0.309 4.949 4.640 -0.001 0.000 0.248 73 D C -0.882 175.472 176.300 0.090 0.000 1.096 73 D CA 0.106 54.137 54.000 0.051 0.000 0.863 73 D CB 1.961 42.812 40.800 0.084 0.000 1.156 73 D HN 0.743 nan 8.370 nan 0.000 0.450 74 E N 0.966 121.131 120.200 -0.059 0.000 2.336 74 E HA 0.292 4.641 4.350 -0.001 0.000 0.267 74 E C -1.249 175.343 176.600 -0.012 0.000 0.906 74 E CA -0.679 55.703 56.400 -0.030 0.000 0.781 74 E CB 2.179 31.769 29.700 -0.183 0.000 1.261 74 E HN 0.263 nan 8.360 nan 0.000 0.436 75 E N 1.727 121.939 120.200 0.021 0.000 2.158 75 E HA 0.222 4.572 4.350 -0.001 0.000 0.271 75 E C -0.857 175.760 176.600 0.028 0.000 0.911 75 E CA -0.514 55.904 56.400 0.030 0.000 0.767 75 E CB 1.386 31.118 29.700 0.054 0.000 1.120 75 E HN 0.629 nan 8.360 nan 0.000 0.405 76 T N 0.997 115.563 114.554 0.020 0.000 2.849 76 T HA 0.098 4.447 4.350 -0.001 0.000 0.284 76 T C 1.326 176.051 174.700 0.042 0.000 1.004 76 T CA -0.801 61.317 62.100 0.030 0.000 1.021 76 T CB 0.741 69.622 68.868 0.022 0.000 1.013 76 T HN 0.339 nan 8.240 nan 0.000 0.527 77 L N 1.464 122.720 121.223 0.054 0.000 2.129 77 L HA -0.051 4.288 4.340 -0.001 0.000 0.212 77 L C 2.234 179.110 176.870 0.010 0.000 1.087 77 L CA 1.926 56.796 54.840 0.051 0.000 0.757 77 L CB -1.036 41.054 42.059 0.052 0.000 0.896 77 L HN 0.942 nan 8.230 nan 0.000 0.434 78 D N -2.235 118.156 120.400 -0.015 0.000 2.340 78 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 78 D C 1.422 177.722 176.300 -0.000 0.000 1.039 78 D CA 0.821 54.807 54.000 -0.022 0.000 0.866 78 D CB 0.056 40.829 40.800 -0.045 0.000 0.913 78 D HN 0.318 nan 8.370 nan 0.000 0.523 79 G N 0.733 109.541 108.800 0.013 0.000 2.141 79 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.231 79 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.231 79 G C 0.233 175.141 174.900 0.013 0.000 0.984 79 G CA -0.211 44.899 45.100 0.016 0.000 0.660 79 G HN 0.417 nan 8.290 nan 0.000 0.525 80 R N -0.353 120.154 120.500 0.011 0.000 2.553 80 R HA 0.666 5.005 4.340 -0.001 0.000 0.263 80 R C 0.067 176.369 176.300 0.003 0.000 1.066 80 R CA -0.594 55.509 56.100 0.004 0.000 1.135 80 R CB 0.766 31.066 30.300 0.000 0.000 1.148 80 R HN 0.103 nan 8.270 nan 0.000 0.558 81 K N 1.371 121.768 120.400 -0.004 0.000 2.394 81 K HA 0.325 4.644 4.320 -0.001 0.000 0.260 81 K C -0.974 175.610 176.600 -0.027 0.000 0.967 81 K CA -0.584 55.698 56.287 -0.008 0.000 0.855 81 K CB 1.223 33.725 32.500 0.004 0.000 1.101 81 K HN 0.456 nan 8.250 nan 0.000 0.433 82 V N -0.138 119.746 119.914 -0.050 0.000 3.155 82 V HA 0.626 4.745 4.120 -0.001 0.000 0.313 82 V C -1.071 174.948 176.094 -0.126 0.000 1.162 82 V CA -1.070 61.184 62.300 -0.077 0.000 1.048 82 V CB 1.823 33.600 31.823 -0.078 0.000 1.092 82 V HN 0.651 nan 8.190 nan 0.000 0.447 83 K N 1.726 122.043 120.400 -0.138 0.000 2.263 83 K HA 0.688 5.007 4.320 -0.001 0.000 0.272 83 K C -0.640 175.798 176.600 -0.271 0.000 1.033 83 K CA -0.162 56.012 56.287 -0.189 0.000 0.884 83 K CB 1.600 34.034 32.500 -0.110 0.000 1.107 83 K HN 0.865 nan 8.250 nan 0.000 0.460 84 S N 0.959 116.333 115.700 -0.543 0.000 2.648 84 S HA 0.566 5.035 4.470 -0.001 0.000 0.305 84 S C -0.592 173.635 174.600 -0.622 0.000 1.094 84 S CA -0.781 57.057 58.200 -0.604 0.000 0.983 84 S CB 2.051 64.819 63.200 -0.719 0.000 1.101 84 S HN 0.463 nan 8.310 nan 0.000 0.514 85 T N 1.755 116.159 114.554 -0.250 0.000 3.071 85 T HA 0.463 4.812 4.350 -0.001 0.000 0.311 85 T C -0.932 173.788 174.700 0.033 0.000 1.042 85 T CA -0.379 61.721 62.100 0.000 0.000 1.028 85 T CB 0.591 69.476 68.868 0.029 0.000 1.068 85 T HN 0.439 nan 8.240 nan 0.000 0.451 86 I N 3.748 124.373 120.570 0.091 0.000 2.377 86 I HA 0.561 4.730 4.170 -0.001 0.000 0.293 86 I C 0.523 176.671 176.117 0.051 0.000 0.987 86 I CA -0.637 60.630 61.300 -0.056 0.000 1.185 86 I CB 1.875 39.638 38.000 -0.395 0.000 1.341 86 I HN 0.723 nan 8.210 nan 0.000 0.455 87 T N 2.340 116.917 114.554 0.037 0.000 2.906 87 T HA 0.376 4.726 4.350 -0.001 0.000 0.295 87 T C -0.788 173.939 174.700 0.046 0.000 1.061 87 T CA -0.827 61.311 62.100 0.063 0.000 1.000 87 T CB 2.289 71.196 68.868 0.065 0.000 1.103 87 T HN 0.597 nan 8.240 nan 0.000 0.486 88 Q N 0.649 120.482 119.800 0.056 0.000 2.243 88 Q HA 0.372 4.711 4.340 -0.001 0.000 0.252 88 Q C -1.321 174.710 176.000 0.052 0.000 0.909 88 Q CA -0.461 55.372 55.803 0.050 0.000 0.922 88 Q CB 0.974 29.746 28.738 0.056 0.000 1.215 88 Q HN 0.742 nan 8.270 nan 0.000 0.427 89 D N 3.247 123.677 120.400 0.050 0.000 2.434 89 D HA 0.431 5.070 4.640 -0.001 0.000 0.275 89 D C -0.122 176.210 176.300 0.052 0.000 1.172 89 D CA 0.816 54.842 54.000 0.044 0.000 0.916 89 D CB 0.181 41.000 40.800 0.031 0.000 1.041 89 D HN 0.841 nan 8.370 nan 0.000 0.501 90 G N 3.776 112.610 108.800 0.057 0.000 2.681 90 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 90 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 90 G C -1.705 173.249 174.900 0.089 0.000 1.353 90 G CA -0.287 44.852 45.100 0.065 0.000 0.872 90 G HN 0.335 nan 8.290 nan 0.000 0.557 91 P HA -0.030 nan 4.420 nan 0.000 0.215 91 P C 1.121 178.565 177.300 0.240 0.000 1.157 91 P CA 2.040 65.227 63.100 0.145 0.000 0.863 91 P CB -0.213 31.572 31.700 0.140 0.000 0.787 92 N N -0.761 118.078 118.700 0.232 0.000 2.238 92 N HA 0.059 4.798 4.740 -0.001 0.000 0.222 92 N C 0.201 175.819 175.510 0.180 0.000 1.133 92 N CA -0.231 52.976 53.050 0.261 0.000 0.854 92 N CB 0.475 39.055 38.487 0.154 0.000 1.041 92 N HN 0.269 nan 8.380 nan 0.000 0.510 93 K N 0.759 121.246 120.400 0.144 0.000 2.464 93 K HA 0.461 4.780 4.320 -0.001 0.000 0.253 93 K C -1.689 174.963 176.600 0.086 0.000 0.933 93 K CA -0.766 55.578 56.287 0.094 0.000 0.801 93 K CB 2.097 34.604 32.500 0.013 0.000 1.271 93 K HN -0.054 nan 8.250 nan 0.000 0.430 94 L N 3.040 124.303 121.223 0.067 0.000 2.356 94 L HA 0.472 4.811 4.340 -0.001 0.000 0.277 94 L C -1.004 175.877 176.870 0.018 0.000 0.996 94 L CA -1.351 53.516 54.840 0.046 0.000 0.822 94 L CB 2.224 44.324 42.059 0.069 0.000 1.256 94 L HN 0.438 nan 8.230 nan 0.000 0.413 95 V N 1.973 121.902 119.914 0.025 0.000 2.328 95 V HA 0.269 4.388 4.120 -0.001 0.000 0.278 95 V C -0.345 175.793 176.094 0.073 0.000 1.021 95 V CA -0.516 61.805 62.300 0.035 0.000 0.838 95 V CB 1.094 32.933 31.823 0.027 0.000 0.999 95 V HN 0.672 nan 8.190 nan 0.000 0.447 96 H N 4.120 123.162 119.070 -0.047 0.000 2.504 96 H HA 0.504 5.060 4.556 -0.000 0.000 0.322 96 H C -0.536 174.752 175.328 -0.067 0.000 1.055 96 H CA -0.498 55.516 56.048 -0.057 0.000 1.231 96 H CB 1.110 30.837 29.762 -0.059 0.000 1.417 96 H HN 0.724 nan 8.280 nan 0.000 0.472 97 E N 4.689 125.051 120.200 0.269 0.000 2.176 97 E HA 0.175 4.524 4.350 -0.001 0.000 0.267 97 E C -1.132 175.486 176.600 0.029 0.000 0.893 97 E CA -0.809 55.636 56.400 0.074 0.000 0.761 97 E CB 1.435 31.153 29.700 0.029 0.000 1.133 97 E HN 0.686 nan 8.360 nan 0.000 0.409 98 Q N 3.209 122.962 119.800 -0.079 0.000 2.282 98 Q HA 0.378 4.717 4.340 -0.001 0.000 0.260 98 Q C -0.503 175.457 176.000 -0.067 0.000 0.964 98 Q CA -0.603 55.139 55.803 -0.102 0.000 0.880 98 Q CB 2.576 31.228 28.738 -0.143 0.000 1.286 98 Q HN 0.297 nan 8.270 nan 0.000 0.445 99 K N 0.335 120.691 120.400 -0.075 0.000 2.632 99 K HA 0.747 5.066 4.320 -0.001 0.000 0.267 99 K C 0.221 176.791 176.600 -0.051 0.000 1.028 99 K CA -0.000 56.253 56.287 -0.056 0.000 1.045 99 K CB 0.698 33.162 32.500 -0.060 0.000 1.400 99 K HN 0.816 nan 8.250 nan 0.000 0.522 100 G N 0.284 109.053 108.800 -0.051 0.000 2.526 100 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.250 100 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.250 100 G C -0.409 174.442 174.900 -0.081 0.000 1.289 100 G CA -0.187 44.877 45.100 -0.059 0.000 0.947 100 G HN 0.598 nan 8.290 nan 0.000 0.517 101 D N 0.213 120.532 120.400 -0.135 0.000 2.310 101 D HA 0.018 4.657 4.640 -0.001 0.000 0.212 101 D C 0.716 176.807 176.300 -0.348 0.000 0.965 101 D CA 1.212 55.062 54.000 -0.251 0.000 0.879 101 D CB -0.018 40.582 40.800 -0.333 0.000 0.921 101 D HN 0.415 nan 8.370 nan 0.000 0.510 102 H N 0.184 119.231 119.070 -0.039 0.000 2.336 102 H HA 0.227 4.780 4.556 -0.005 0.000 0.230 102 H C -2.327 172.988 175.328 -0.022 0.000 1.426 102 H CA -1.954 54.073 56.048 -0.034 0.000 1.359 102 H CB 0.595 30.327 29.762 -0.050 0.000 1.555 102 H HN -0.012 nan 8.280 nan 0.000 0.512 103 P HA 0.012 nan 4.420 nan 0.000 0.260 103 P C -0.077 177.244 177.300 0.036 0.000 1.185 103 P CA 0.513 63.629 63.100 0.028 0.000 0.763 103 P CB 0.726 32.431 31.700 0.007 0.000 0.776 104 T N 3.797 118.353 114.554 0.002 0.000 2.909 104 T HA 0.607 4.957 4.350 -0.001 0.000 0.299 104 T C -0.070 174.585 174.700 -0.075 0.000 1.073 104 T CA -0.384 61.706 62.100 -0.017 0.000 0.999 104 T CB 1.133 70.002 68.868 0.002 0.000 1.098 104 T HN 0.144 nan 8.240 nan 0.000 0.477 105 I N 2.472 122.997 120.570 -0.075 0.000 2.406 105 I HA 0.504 4.673 4.170 -0.001 0.000 0.290 105 I C -0.875 175.174 176.117 -0.113 0.000 0.999 105 I CA -0.692 60.560 61.300 -0.079 0.000 1.124 105 I CB 1.427 39.403 38.000 -0.041 0.000 1.289 105 I HN 0.472 nan 8.210 nan 0.000 0.441 106 I N 7.345 127.840 120.570 -0.125 0.000 2.382 106 I HA 0.402 4.571 4.170 -0.001 0.000 0.286 106 I C -0.622 175.460 176.117 -0.057 0.000 1.002 106 I CA -0.329 60.895 61.300 -0.127 0.000 1.135 106 I CB 1.367 39.251 38.000 -0.194 0.000 1.288 106 I HN 0.338 nan 8.210 nan 0.000 0.448 107 I N 6.452 126.974 120.570 -0.080 0.000 2.359 107 I HA 0.451 4.621 4.170 -0.001 0.000 0.294 107 I C 0.076 176.113 176.117 -0.134 0.000 0.987 107 I CA -0.270 60.982 61.300 -0.079 0.000 1.225 107 I CB 1.069 39.025 38.000 -0.074 0.000 1.366 107 I HN 0.416 nan 8.210 nan 0.000 0.466 108 R N 5.217 125.620 120.500 -0.160 0.000 2.409 108 R HA 0.482 4.821 4.340 -0.001 0.000 0.313 108 R C -1.042 175.013 176.300 -0.408 0.000 0.953 108 R CA -0.686 55.210 56.100 -0.339 0.000 0.849 108 R CB 1.559 31.631 30.300 -0.381 0.000 1.171 108 R HN 0.566 nan 8.270 nan 0.000 0.458 109 E N 3.443 123.350 120.200 -0.489 0.000 2.114 109 E HA 0.244 4.593 4.350 -0.001 0.000 0.266 109 E C -1.012 175.222 176.600 -0.610 0.000 0.896 109 E CA -0.408 55.755 56.400 -0.394 0.000 0.750 109 E CB 1.271 30.835 29.700 -0.226 0.000 1.121 109 E HN 0.244 nan 8.360 nan 0.000 0.413 110 F N 1.753 121.434 119.950 -0.448 0.000 2.399 110 F HA 0.397 4.924 4.527 -0.000 0.000 0.334 110 F C 0.874 176.128 175.800 -0.910 0.000 1.097 110 F CA -0.326 57.220 58.000 -0.756 0.000 1.076 110 F CB 1.701 40.032 39.000 -1.116 0.000 1.162 110 F HN 0.347 nan 8.300 nan 0.000 0.495 111 S N 1.523 116.942 115.700 -0.468 0.000 2.651 111 S HA 0.458 4.927 4.470 -0.001 0.000 0.279 111 S C 0.164 174.853 174.600 0.149 0.000 1.148 111 S CA -0.898 57.182 58.200 -0.200 0.000 0.837 111 S CB 1.920 65.101 63.200 -0.030 0.000 1.138 111 S HN 0.591 nan 8.310 nan 0.000 0.478 112 K N 0.248 120.869 120.400 0.368 0.000 2.217 112 K HA 0.059 4.378 4.320 -0.001 0.000 0.202 112 K C 1.061 177.831 176.600 0.283 0.000 1.051 112 K CA 1.514 58.042 56.287 0.401 0.000 0.952 112 K CB -0.057 32.637 32.500 0.324 0.000 0.736 112 K HN 0.685 nan 8.250 nan 0.000 0.453 113 E N -0.523 119.814 120.200 0.228 0.000 2.415 113 E HA 0.091 4.441 4.350 -0.001 0.000 0.197 113 E C -0.130 176.626 176.600 0.260 0.000 1.007 113 E CA 0.235 56.749 56.400 0.190 0.000 0.890 113 E CB 0.557 30.326 29.700 0.115 0.000 0.891 113 E HN 0.105 nan 8.360 nan 0.000 0.496 114 Q N -0.945 119.026 119.800 0.284 0.000 2.575 114 Q HA 0.476 4.816 4.340 -0.001 0.000 0.290 114 Q C -1.785 174.059 176.000 -0.260 0.000 0.963 114 Q CA -0.776 55.121 55.803 0.156 0.000 0.783 114 Q CB 2.678 31.433 28.738 0.027 0.000 1.467 114 Q HN 0.141 nan 8.270 nan 0.000 0.402 115 C N 1.663 120.655 119.300 -0.513 0.000 2.383 115 C HA 0.689 5.148 4.460 -0.001 0.000 0.330 115 C C -1.042 173.714 174.990 -0.390 0.000 1.168 115 C CA -0.194 58.326 59.018 -0.830 0.000 1.374 115 C CB 0.139 27.062 27.740 -1.361 0.000 2.014 115 C HN 0.578 nan 8.230 nan 0.000 0.439 116 V N 8.033 127.721 119.914 -0.377 0.000 2.370 116 V HA 0.469 4.589 4.120 -0.001 0.000 0.279 116 V C 0.113 176.072 176.094 -0.226 0.000 1.029 116 V CA -0.162 62.010 62.300 -0.214 0.000 0.870 116 V CB 1.285 33.005 31.823 -0.171 0.000 0.984 116 V HN 0.724 nan 8.190 nan 0.000 0.451 117 I N 4.133 124.626 120.570 -0.129 0.000 2.378 117 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 117 I C -0.042 176.008 176.117 -0.113 0.000 0.992 117 I CA -0.177 61.045 61.300 -0.129 0.000 1.154 117 I CB 1.901 39.861 38.000 -0.067 0.000 1.315 117 I HN 0.483 nan 8.210 nan 0.000 0.448 118 T N 7.140 121.623 114.554 -0.120 0.000 2.791 118 T HA 0.570 4.919 4.350 -0.001 0.000 0.288 118 T C -0.184 174.444 174.700 -0.120 0.000 0.999 118 T CA -0.299 61.739 62.100 -0.104 0.000 0.952 118 T CB 1.104 69.920 68.868 -0.087 0.000 0.938 118 T HN 0.269 nan 8.240 nan 0.000 0.444 119 I N 3.310 123.796 120.570 -0.141 0.000 2.330 119 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 119 I C 0.211 176.239 176.117 -0.148 0.000 1.001 119 I CA -0.570 60.605 61.300 -0.209 0.000 1.193 119 I CB 1.277 39.045 38.000 -0.386 0.000 1.345 119 I HN 0.316 nan 8.210 nan 0.000 0.461 120 K N 7.111 127.445 120.400 -0.111 0.000 2.425 120 K HA 0.510 4.830 4.320 -0.001 0.000 0.259 120 K C -1.552 175.038 176.600 -0.017 0.000 0.978 120 K CA -0.700 55.557 56.287 -0.051 0.000 0.883 120 K CB 1.076 33.552 32.500 -0.040 0.000 1.110 120 K HN 0.443 nan 8.250 nan 0.000 0.436 121 L N 5.726 126.967 121.223 0.031 0.000 2.353 121 L HA 0.469 4.808 4.340 -0.001 0.000 0.270 121 L C 0.428 177.328 176.870 0.049 0.000 1.003 121 L CA 0.813 55.700 54.840 0.078 0.000 0.862 121 L CB 0.773 42.941 42.059 0.181 0.000 1.221 121 L HN 0.939 nan 8.230 nan 0.000 0.430 122 G N 3.960 112.781 108.800 0.036 0.000 2.596 122 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.304 122 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.304 122 G C 0.590 175.499 174.900 0.015 0.000 1.189 122 G CA 0.553 45.669 45.100 0.025 0.000 0.986 122 G HN 0.570 nan 8.290 nan 0.000 0.548 123 D N 0.515 120.923 120.400 0.013 0.000 2.339 123 D HA 0.170 4.809 4.640 -0.001 0.000 0.217 123 D C 1.017 177.322 176.300 0.008 0.000 1.050 123 D CA 0.160 54.164 54.000 0.007 0.000 0.856 123 D CB 0.365 41.168 40.800 0.005 0.000 0.922 123 D HN 0.249 nan 8.370 nan 0.000 0.518 124 L N 1.468 122.702 121.223 0.017 0.000 2.305 124 L HA 0.239 4.578 4.340 -0.001 0.000 0.281 124 L C -0.775 176.108 176.870 0.021 0.000 1.085 124 L CA -0.165 54.689 54.840 0.024 0.000 0.813 124 L CB 1.490 43.573 42.059 0.040 0.000 1.157 124 L HN -0.349 nan 8.230 nan 0.000 0.436 125 V N 5.226 125.147 119.914 0.011 0.000 2.531 125 V HA 0.874 4.993 4.120 -0.001 0.000 0.301 125 V C -0.107 175.988 176.094 0.001 0.000 1.034 125 V CA -0.221 62.075 62.300 -0.007 0.000 0.865 125 V CB 1.272 33.085 31.823 -0.016 0.000 0.995 125 V HN 1.026 nan 8.190 nan 0.000 0.424 126 A N 3.261 126.071 122.820 -0.017 0.000 2.413 126 A HA 1.010 5.329 4.320 -0.001 0.000 0.307 126 A C -0.164 177.406 177.584 -0.022 0.000 1.087 126 A CA -0.434 51.612 52.037 0.015 0.000 0.750 126 A CB 2.090 21.141 19.000 0.085 0.000 1.296 126 A HN 0.983 nan 8.150 nan 0.000 0.423 127 T N -0.617 113.927 114.554 -0.016 0.000 2.893 127 T HA 0.775 5.125 4.350 -0.001 0.000 0.293 127 T C -0.815 173.823 174.700 -0.102 0.000 1.027 127 T CA -0.803 61.259 62.100 -0.063 0.000 0.988 127 T CB 1.376 70.206 68.868 -0.063 0.000 1.043 127 T HN 0.685 nan 8.240 nan 0.000 0.461 128 R N 2.262 122.676 120.500 -0.142 0.000 2.502 128 R HA 0.547 4.886 4.340 -0.001 0.000 0.300 128 R C -0.956 175.219 176.300 -0.207 0.000 0.984 128 R CA -0.985 54.971 56.100 -0.241 0.000 0.882 128 R CB 1.669 31.782 30.300 -0.311 0.000 1.180 128 R HN 0.529 nan 8.270 nan 0.000 0.444 129 I N 3.946 124.343 120.570 -0.289 0.000 2.339 129 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 129 I C -0.587 175.348 176.117 -0.303 0.000 0.994 129 I CA -1.082 60.102 61.300 -0.193 0.000 1.191 129 I CB 0.692 38.614 38.000 -0.130 0.000 1.343 129 I HN 0.514 nan 8.210 nan 0.000 0.458 130 Y N 4.649 124.889 120.300 -0.100 0.000 2.352 130 Y HA 0.456 5.004 4.550 -0.002 0.000 0.339 130 Y C 0.326 176.284 175.900 0.097 0.000 0.992 130 Y CA -0.816 57.279 58.100 -0.008 0.000 1.100 130 Y CB 1.653 40.113 38.460 -0.001 0.000 1.192 130 Y HN 0.375 nan 8.280 nan 0.000 0.458 131 K N 2.154 122.709 120.400 0.258 0.000 2.213 131 K HA 0.668 4.987 4.320 -0.001 0.000 0.270 131 K C -0.358 176.391 176.600 0.249 0.000 1.002 131 K CA -0.526 55.902 56.287 0.235 0.000 0.868 131 K CB 1.223 33.788 32.500 0.108 0.000 1.093 131 K HN 0.796 nan 8.250 nan 0.000 0.454 132 A N 3.504 126.476 122.820 0.254 0.000 2.584 132 A HA -0.069 4.250 4.320 -0.001 0.000 0.239 132 A C 0.033 177.589 177.584 -0.047 0.000 1.043 132 A CA 0.499 52.487 52.037 -0.081 0.000 0.756 132 A CB 0.074 18.998 19.000 -0.127 0.000 0.963 132 A HN 0.703 nan 8.150 nan 0.000 0.511 133 Q N 0.000 119.741 119.800 -0.099 0.000 2.315 133 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 133 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 133 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481