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 1jh5_1_J DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR CIQNMPETLP DATA SEQUENCE NNSCYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 T N -0.589 113.970 114.554 0.007 0.000 2.938 2 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 2 T C -0.800 173.909 174.700 0.015 0.000 1.028 2 T CA -0.554 61.553 62.100 0.012 0.000 1.005 2 T CB 2.114 70.995 68.868 0.021 0.000 1.157 2 T HN 0.328 nan 8.240 nan 0.000 0.550 3 Q N 1.492 121.308 119.800 0.026 0.000 2.425 3 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 3 Q C -1.087 174.956 176.000 0.071 0.000 1.032 3 Q CA -0.910 54.914 55.803 0.034 0.000 0.798 3 Q CB 1.039 29.797 28.738 0.033 0.000 1.210 3 Q HN 0.580 nan 8.270 nan 0.000 0.491 4 D N 2.127 122.569 120.400 0.070 0.000 2.423 4 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 4 D C -0.161 176.221 176.300 0.137 0.000 1.142 4 D CA 0.210 54.271 54.000 0.102 0.000 0.884 4 D CB 0.696 41.555 40.800 0.099 0.000 1.199 4 D HN 0.566 nan 8.370 nan 0.000 0.438 5 C N 0.844 120.227 119.300 0.137 0.000 3.171 5 C HA 0.783 5.243 4.460 -0.000 0.000 0.336 5 C C -0.768 174.155 174.990 -0.112 0.000 1.198 5 C CA -1.164 57.920 59.018 0.110 0.000 1.319 5 C CB 0.192 28.089 27.740 0.262 0.000 1.682 5 C HN 0.651 nan 8.230 nan 0.000 0.497 6 L N 1.683 122.741 121.223 -0.275 0.000 2.436 6 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 6 L C -0.887 175.626 176.870 -0.595 0.000 0.974 6 L CA -0.019 54.517 54.840 -0.506 0.000 0.826 6 L CB 1.882 43.748 42.059 -0.322 0.000 1.291 6 L HN 0.983 nan 8.230 nan 0.000 0.406 7 Q N 3.413 122.750 119.800 -0.770 0.000 2.375 7 Q HA 0.593 4.933 4.340 -0.000 0.000 0.271 7 Q C -1.925 173.887 176.000 -0.312 0.000 1.074 7 Q CA -0.792 54.727 55.803 -0.474 0.000 0.808 7 Q CB 2.182 30.753 28.738 -0.279 0.000 1.327 7 Q HN 0.562 nan 8.270 nan 0.000 0.441 8 L N 3.325 124.382 121.223 -0.278 0.000 2.333 8 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 8 L C -0.575 176.308 176.870 0.021 0.000 1.010 8 L CA -0.559 54.165 54.840 -0.193 0.000 0.818 8 L CB 1.858 43.605 42.059 -0.521 0.000 1.306 8 L HN 0.687 nan 8.230 nan 0.000 0.430 9 I N 0.807 121.537 120.570 0.266 0.000 2.608 9 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 9 I C -0.041 176.428 176.117 0.585 0.000 1.049 9 I CA -1.058 60.490 61.300 0.412 0.000 1.063 9 I CB 2.147 40.307 38.000 0.267 0.000 1.248 9 I HN 0.689 nan 8.210 nan 0.000 0.424 10 A N 3.122 126.247 122.820 0.510 0.000 2.520 10 A HA 0.051 4.371 4.320 -0.000 0.000 0.245 10 A C -0.198 177.460 177.584 0.123 0.000 1.072 10 A CA 0.167 52.328 52.037 0.205 0.000 0.761 10 A CB -0.132 18.897 19.000 0.048 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.270 122.697 120.400 0.045 0.000 2.468 11 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 11 D C 1.169 177.466 176.300 -0.005 0.000 1.155 11 D CA 0.425 54.448 54.000 0.039 0.000 0.924 11 D CB 0.135 40.957 40.800 0.038 0.000 1.029 11 D HN 0.420 nan 8.370 nan 0.000 0.515 12 S N 2.265 117.970 115.700 0.010 0.000 2.889 12 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 12 S C 0.719 175.316 174.600 -0.004 0.000 0.978 12 S CA 0.143 58.340 58.200 -0.004 0.000 1.010 12 S CB -0.208 62.998 63.200 0.010 0.000 0.799 12 S HN 0.590 nan 8.310 nan 0.000 0.534 13 E N 0.753 120.951 120.200 -0.004 0.000 3.029 13 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 13 E C -0.530 176.065 176.600 -0.008 0.000 0.973 13 E CA -0.072 56.326 56.400 -0.002 0.000 1.242 13 E CB 1.159 30.864 29.700 0.008 0.000 1.056 13 E HN 0.720 nan 8.360 nan 0.000 0.469 14 T N -2.220 112.321 114.554 -0.021 0.000 2.894 14 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 14 T C -3.021 171.656 174.700 -0.039 0.000 1.208 14 T CA -2.069 60.016 62.100 -0.025 0.000 1.016 14 T CB 1.833 70.686 68.868 -0.025 0.000 1.192 14 T HN -0.271 nan 8.240 nan 0.000 0.491 15 P HA 0.233 nan 4.420 nan 0.000 0.269 15 P C 0.228 177.497 177.300 -0.051 0.000 1.209 15 P CA -0.209 62.869 63.100 -0.036 0.000 0.776 15 P CB 0.171 31.857 31.700 -0.023 0.000 0.876 16 T N 0.832 115.352 114.554 -0.057 0.000 2.769 16 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 16 T C 0.569 175.255 174.700 -0.023 0.000 0.931 16 T CA -0.570 61.487 62.100 -0.072 0.000 1.139 16 T CB -0.663 68.156 68.868 -0.081 0.000 0.881 16 T HN 0.168 nan 8.240 nan 0.000 0.532 17 I N 2.777 123.342 120.570 -0.008 0.000 2.826 17 I HA -0.006 4.164 4.170 -0.000 0.000 0.295 17 I C 0.753 176.949 176.117 0.132 0.000 1.213 17 I CA 0.310 61.634 61.300 0.041 0.000 1.436 17 I CB 0.209 38.220 38.000 0.019 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.751 126.609 119.800 0.096 0.000 2.316 18 Q HA 0.595 4.935 4.340 -0.000 0.000 0.264 18 Q C -0.876 175.197 176.000 0.123 0.000 0.987 18 Q CA -0.632 55.249 55.803 0.131 0.000 0.852 18 Q CB 1.790 30.570 28.738 0.070 0.000 1.287 18 Q HN 0.509 nan 8.270 nan 0.000 0.448 19 K N 1.194 121.713 120.400 0.198 0.000 2.592 19 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 19 K C -0.456 176.232 176.600 0.147 0.000 0.937 19 K CA 0.167 56.527 56.287 0.121 0.000 0.874 19 K CB 0.816 33.326 32.500 0.017 0.000 1.339 19 K HN 0.687 nan 8.250 nan 0.000 0.425 20 G N 3.154 111.975 108.800 0.034 0.000 2.356 20 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.296 20 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.296 20 G C 0.178 175.063 174.900 -0.026 0.000 1.022 20 G CA 1.421 46.492 45.100 -0.048 0.000 0.961 20 G HN 2.083 nan 8.290 nan 0.000 0.510 21 S N -3.548 112.198 115.700 0.076 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.109 174.909 174.600 0.333 0.000 1.059 21 S CA 1.640 59.923 58.200 0.138 0.000 1.060 21 S CB -2.047 61.209 63.200 0.093 0.000 0.908 21 S HN 1.690 nan 8.310 nan 0.000 0.475 22 Y N 0.377 120.705 120.300 0.047 0.000 2.499 22 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 22 Y C 0.600 176.460 175.900 -0.067 0.000 0.987 22 Y CA -1.304 56.764 58.100 -0.055 0.000 1.044 22 Y CB 2.323 40.763 38.460 -0.034 0.000 1.245 22 Y HN 0.319 nan 8.280 nan 0.000 0.461 23 T N 4.140 118.591 114.554 -0.172 0.000 2.794 23 T HA 0.575 4.924 4.350 -0.000 0.000 0.280 23 T C -1.066 173.411 174.700 -0.372 0.000 0.987 23 T CA -0.405 61.617 62.100 -0.130 0.000 0.993 23 T CB 0.177 68.974 68.868 -0.119 0.000 0.939 23 T HN 0.187 nan 8.240 nan 0.000 0.449 24 F N 1.623 121.518 119.950 -0.092 0.000 2.467 24 F HA 0.441 4.968 4.527 -0.000 0.000 0.336 24 F C 0.240 175.856 175.800 -0.306 0.000 1.123 24 F CA -1.203 56.702 58.000 -0.159 0.000 0.964 24 F CB 1.226 40.169 39.000 -0.094 0.000 1.136 24 F HN 0.224 nan 8.300 nan 0.000 0.447 25 V N 5.060 124.744 119.914 -0.383 0.000 2.585 25 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 25 V C -2.096 173.446 176.094 -0.920 0.000 1.035 25 V CA -1.303 60.553 62.300 -0.740 0.000 1.084 25 V CB 0.455 31.538 31.823 -1.234 0.000 0.953 25 V HN 0.479 nan 8.190 nan 0.000 0.483 26 P HA 0.167 nan 4.420 nan 0.000 0.280 26 P C -0.781 176.300 177.300 -0.365 0.000 1.300 26 P CA -0.142 62.735 63.100 -0.372 0.000 0.785 26 P CB 0.235 31.822 31.700 -0.188 0.000 0.874 27 W N 4.006 125.330 121.300 0.040 0.000 2.253 27 W HA 0.548 5.208 4.660 -0.000 0.000 0.348 27 W C -0.187 176.359 176.519 0.044 0.000 1.229 27 W CA -0.720 56.657 57.345 0.052 0.000 1.335 27 W CB 0.661 30.168 29.460 0.079 0.000 1.165 27 W HN 0.139 nan 8.180 nan 0.000 0.631 28 L N 2.335 123.796 121.223 0.397 0.000 2.543 28 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 28 L C -1.074 175.898 176.870 0.171 0.000 0.945 28 L CA -0.947 54.023 54.840 0.217 0.000 0.869 28 L CB 1.382 43.544 42.059 0.172 0.000 1.294 28 L HN 0.323 nan 8.230 nan 0.000 0.405 29 L N 2.962 124.247 121.223 0.104 0.000 2.559 29 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 29 L C 1.155 178.067 176.870 0.071 0.000 1.205 29 L CA 1.297 56.166 54.840 0.049 0.000 0.907 29 L CB 0.957 43.034 42.059 0.029 0.000 1.153 29 L HN 0.872 nan 8.230 nan 0.000 0.490 30 S N 5.000 120.730 115.700 0.049 0.000 2.371 30 S HA 0.255 4.725 4.470 -0.000 0.000 0.219 30 S C 0.029 174.762 174.600 0.223 0.000 1.040 30 S CA 0.548 58.828 58.200 0.133 0.000 0.958 30 S CB -0.023 63.268 63.200 0.152 0.000 0.860 30 S HN 0.692 nan 8.310 nan 0.000 0.487 31 F N 0.035 119.994 119.950 0.016 0.000 2.725 31 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 31 F C -1.362 174.441 175.800 0.006 0.000 1.132 31 F CA -1.156 56.851 58.000 0.012 0.000 0.957 31 F CB 1.084 40.092 39.000 0.012 0.000 1.286 31 F HN -0.003 nan 8.300 nan 0.000 0.440 32 K N 3.209 123.640 120.400 0.052 0.000 2.507 32 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 32 K C -1.836 174.857 176.600 0.156 0.000 0.943 32 K CA -0.804 55.444 56.287 -0.065 0.000 0.794 32 K CB 2.089 34.559 32.500 -0.050 0.000 1.188 32 K HN 1.031 nan 8.250 nan 0.000 0.428 33 R N 3.149 123.745 120.500 0.162 0.000 2.476 33 R HA 0.538 4.878 4.340 -0.000 0.000 0.305 33 R C -0.410 175.959 176.300 0.114 0.000 0.965 33 R CA 0.399 56.618 56.100 0.199 0.000 0.867 33 R CB 1.468 31.965 30.300 0.329 0.000 1.176 33 R HN 0.925 nan 8.270 nan 0.000 0.447 34 G N 1.531 110.381 108.800 0.083 0.000 2.587 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.212 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.212 34 G C 0.131 175.060 174.900 0.048 0.000 1.327 34 G CA -0.052 45.086 45.100 0.063 0.000 0.898 34 G HN 0.828 nan 8.290 nan 0.000 0.551 35 S N -1.659 114.070 115.700 0.047 0.000 2.554 35 S HA 0.543 5.013 4.470 -0.000 0.000 0.227 35 S C 2.319 176.947 174.600 0.047 0.000 1.050 35 S CA 1.264 59.487 58.200 0.038 0.000 0.927 35 S CB 0.518 63.738 63.200 0.034 0.000 0.859 35 S HN 2.204 nan 8.310 nan 0.000 0.494 36 A N 1.332 124.199 122.820 0.078 0.000 2.125 36 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 36 A C 0.717 178.358 177.584 0.095 0.000 1.156 36 A CA 0.712 52.825 52.037 0.127 0.000 0.671 36 A CB -0.456 18.676 19.000 0.220 0.000 0.794 36 A HN 0.577 nan 8.150 nan 0.000 0.459 37 L N -1.415 119.830 121.223 0.037 0.000 2.388 37 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 37 L C -0.541 176.289 176.870 -0.067 0.000 0.998 37 L CA -0.582 54.230 54.840 -0.048 0.000 0.817 37 L CB 2.304 44.318 42.059 -0.075 0.000 1.338 37 L HN 0.178 nan 8.230 nan 0.000 0.414 38 E N 0.354 120.498 120.200 -0.093 0.000 2.433 38 E HA 0.392 4.741 4.350 -0.000 0.000 0.278 38 E C -1.582 174.966 176.600 -0.087 0.000 0.976 38 E CA -0.907 55.447 56.400 -0.076 0.000 0.793 38 E CB 2.708 32.379 29.700 -0.048 0.000 1.311 38 E HN 0.499 nan 8.360 nan 0.000 0.460 39 E N 1.327 121.491 120.200 -0.060 0.000 2.277 39 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 39 E C -0.644 175.946 176.600 -0.016 0.000 1.022 39 E CA -0.513 55.864 56.400 -0.038 0.000 0.853 39 E CB 1.460 31.153 29.700 -0.012 0.000 1.086 39 E HN 0.107 nan 8.360 nan 0.000 0.397 40 K N 2.700 123.102 120.400 0.003 0.000 2.707 40 K HA 0.052 4.372 4.320 -0.000 0.000 0.283 40 K C -1.296 175.317 176.600 0.021 0.000 1.105 40 K CA -0.258 56.032 56.287 0.004 0.000 1.018 40 K CB 0.548 33.039 32.500 -0.014 0.000 1.315 40 K HN 0.649 nan 8.250 nan 0.000 0.495 41 E N 3.120 123.335 120.200 0.025 0.000 2.210 41 E HA -0.342 4.008 4.350 -0.000 0.000 0.201 41 E C -0.342 176.292 176.600 0.055 0.000 1.339 41 E CA 0.819 57.232 56.400 0.023 0.000 0.699 41 E CB -1.286 28.411 29.700 -0.006 0.000 1.126 41 E HN 0.932 nan 8.360 nan 0.000 0.355 42 N N -0.490 118.280 118.700 0.116 0.000 2.741 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 42 N C -0.701 175.002 175.510 0.322 0.000 1.112 42 N CA 1.713 54.910 53.050 0.245 0.000 0.750 42 N CB -0.124 38.458 38.487 0.158 0.000 1.119 42 N HN 0.377 nan 8.380 nan 0.000 0.561 43 K N 0.144 120.656 120.400 0.187 0.000 2.444 43 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 43 K C -0.396 176.238 176.600 0.057 0.000 0.993 43 K CA -0.686 55.702 56.287 0.169 0.000 0.847 43 K CB 1.706 34.268 32.500 0.103 0.000 1.340 43 K HN 0.010 nan 8.250 nan 0.000 0.446 44 I N 2.661 123.231 120.570 -0.001 0.000 2.315 44 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 44 I C -0.683 175.351 176.117 -0.139 0.000 1.006 44 I CA -0.848 60.364 61.300 -0.147 0.000 1.265 44 I CB 0.910 38.707 38.000 -0.338 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.431 129.576 121.223 -0.129 0.000 2.275 45 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 45 L C -0.388 176.386 176.870 -0.160 0.000 1.046 45 L CA -0.252 54.515 54.840 -0.123 0.000 0.805 45 L CB 1.488 43.500 42.059 -0.079 0.000 1.193 45 L HN 0.282 nan 8.230 nan 0.000 0.426 46 V N 6.586 126.385 119.914 -0.193 0.000 2.432 46 V HA 0.272 4.391 4.120 -0.000 0.000 0.271 46 V C 0.884 176.917 176.094 -0.103 0.000 1.046 46 V CA -0.408 61.758 62.300 -0.223 0.000 0.945 46 V CB 0.756 32.388 31.823 -0.318 0.000 0.992 46 V HN 0.743 nan 8.190 nan 0.000 0.471 47 K N 2.905 123.282 120.400 -0.039 0.000 2.353 47 K HA 0.312 4.632 4.320 -0.000 0.000 0.195 47 K C 0.227 176.851 176.600 0.041 0.000 1.031 47 K CA 0.286 56.573 56.287 -0.000 0.000 1.079 47 K CB 0.675 33.179 32.500 0.007 0.000 0.857 47 K HN 0.711 nan 8.250 nan 0.000 0.535 48 E N 0.707 120.966 120.200 0.099 0.000 2.278 48 E HA 0.083 4.433 4.350 -0.000 0.000 0.272 48 E C -0.905 175.819 176.600 0.206 0.000 0.890 48 E CA -0.388 56.089 56.400 0.129 0.000 0.770 48 E CB 1.988 31.768 29.700 0.133 0.000 1.212 48 E HN 0.024 nan 8.360 nan 0.000 0.415 49 T N 0.307 114.940 114.554 0.132 0.000 2.926 49 T HA 0.650 5.000 4.350 -0.000 0.000 0.307 49 T C 0.571 175.364 174.700 0.155 0.000 1.059 49 T CA 0.449 62.637 62.100 0.147 0.000 1.122 49 T CB 1.139 70.046 68.868 0.066 0.000 0.972 49 T HN 0.681 nan 8.240 nan 0.000 0.545 50 G N 1.066 109.966 108.800 0.167 0.000 2.344 50 G HA2 0.358 4.318 3.960 -0.000 0.000 0.282 50 G HA3 0.358 4.318 3.960 -0.000 0.000 0.282 50 G C -2.098 172.707 174.900 -0.158 0.000 1.281 50 G CA -1.075 44.011 45.100 -0.024 0.000 0.877 50 G HN 0.704 nan 8.290 nan 0.000 0.494 51 Y N -0.052 120.145 120.300 -0.171 0.000 2.328 51 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 51 Y C -0.221 175.538 175.900 -0.235 0.000 1.008 51 Y CA -0.215 57.860 58.100 -0.041 0.000 1.129 51 Y CB 1.399 39.856 38.460 -0.005 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 3.082 123.142 119.950 0.182 0.000 2.546 52 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 52 F C -0.752 175.207 175.800 0.264 0.000 1.076 52 F CA -1.440 56.669 58.000 0.182 0.000 0.928 52 F CB 1.277 40.322 39.000 0.075 0.000 1.189 52 F HN 0.270 nan 8.300 nan 0.000 0.465 53 F N 4.180 124.316 119.950 0.310 0.000 2.405 53 F HA 0.722 5.249 4.527 -0.000 0.000 0.355 53 F C -0.929 175.038 175.800 0.279 0.000 1.121 53 F CA -1.151 57.002 58.000 0.255 0.000 1.112 53 F CB 0.380 39.501 39.000 0.203 0.000 1.126 53 F HN 0.264 nan 8.300 nan 0.000 0.481 54 I N 8.164 128.521 120.570 -0.355 0.000 2.465 54 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 54 I C -1.105 174.723 176.117 -0.482 0.000 1.014 54 I CA -0.937 60.185 61.300 -0.296 0.000 1.093 54 I CB 1.522 39.552 38.000 0.050 0.000 1.267 54 I HN 0.641 nan 8.210 nan 0.000 0.431 55 Y N 3.299 123.356 120.300 -0.405 0.000 2.665 55 Y HA 1.007 5.557 4.550 -0.000 0.000 0.336 55 Y C -0.160 175.728 175.900 -0.021 0.000 1.085 55 Y CA -1.451 56.445 58.100 -0.340 0.000 1.096 55 Y CB 1.939 40.286 38.460 -0.188 0.000 1.301 55 Y HN 0.626 nan 8.280 nan 0.000 0.493 56 G N 0.735 109.542 108.800 0.012 0.000 2.503 56 G HA2 0.424 4.384 3.960 -0.000 0.000 0.305 56 G HA3 0.424 4.384 3.960 -0.000 0.000 0.305 56 G C -2.642 172.214 174.900 -0.073 0.000 1.575 56 G CA -0.958 44.195 45.100 0.088 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.612 57 Q N 0.398 119.980 119.800 -0.363 0.000 2.397 57 Q HA 0.792 5.132 4.340 -0.000 0.000 0.275 57 Q C -1.701 173.948 176.000 -0.585 0.000 1.090 57 Q CA -0.838 54.709 55.803 -0.426 0.000 0.809 57 Q CB 2.997 31.390 28.738 -0.574 0.000 1.362 57 Q HN 0.586 nan 8.270 nan 0.000 0.431 58 V N 3.428 123.032 119.914 -0.517 0.000 2.808 58 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 58 V C -0.917 174.785 176.094 -0.655 0.000 1.099 58 V CA -0.821 61.085 62.300 -0.658 0.000 0.920 58 V CB 2.064 33.316 31.823 -0.950 0.000 1.014 58 V HN 0.808 nan 8.190 nan 0.000 0.425 59 L N 4.863 125.764 121.223 -0.537 0.000 2.262 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 59 L C -1.292 175.309 176.870 -0.447 0.000 1.035 59 L CA -0.404 54.215 54.840 -0.369 0.000 0.820 59 L CB 0.634 42.590 42.059 -0.171 0.000 1.204 59 L HN 0.646 nan 8.230 nan 0.000 0.424 60 Y N 2.365 122.643 120.300 -0.037 0.000 2.327 60 Y HA 0.174 4.723 4.550 -0.000 0.000 0.336 60 Y C 1.377 177.258 175.900 -0.032 0.000 1.035 60 Y CA -0.465 57.609 58.100 -0.044 0.000 1.165 60 Y CB 1.448 39.881 38.460 -0.045 0.000 1.181 60 Y HN 0.583 nan 8.280 nan 0.000 0.494 61 T N -2.394 112.221 114.554 0.102 0.000 3.200 61 T HA 0.091 4.441 4.350 -0.000 0.000 0.284 61 T C -0.202 174.529 174.700 0.051 0.000 1.009 61 T CA -0.499 61.634 62.100 0.055 0.000 0.907 61 T CB -0.032 68.847 68.868 0.019 0.000 1.120 61 T HN 0.486 nan 8.240 nan 0.000 0.534 62 D N 2.546 122.990 120.400 0.072 0.000 2.264 62 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 62 D C 0.640 176.951 176.300 0.018 0.000 1.070 62 D CA -0.372 53.649 54.000 0.035 0.000 0.912 62 D CB 1.505 42.319 40.800 0.025 0.000 1.193 62 D HN 0.496 nan 8.370 nan 0.000 0.427 63 K N -0.155 120.253 120.400 0.014 0.000 2.498 63 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 63 K C 0.350 176.967 176.600 0.029 0.000 1.033 63 K CA -0.412 55.886 56.287 0.019 0.000 1.138 63 K CB -0.180 32.335 32.500 0.026 0.000 0.860 63 K HN 0.195 nan 8.250 nan 0.000 0.490 64 T N -0.446 114.112 114.554 0.007 0.000 4.309 64 T HA -0.014 4.336 4.350 -0.000 0.000 0.242 64 T C 0.665 175.397 174.700 0.054 0.000 1.142 64 T CA -0.303 61.830 62.100 0.054 0.000 1.042 64 T CB -1.153 67.732 68.868 0.029 0.000 1.366 64 T HN 0.545 nan 8.240 nan 0.000 0.942 65 Y N -0.542 119.735 120.300 -0.038 0.000 4.053 65 Y HA -0.423 4.127 4.550 -0.000 0.000 0.361 65 Y C 0.017 175.882 175.900 -0.059 0.000 1.000 65 Y CA 1.145 59.221 58.100 -0.040 0.000 2.443 65 Y CB -1.744 36.697 38.460 -0.033 0.000 1.032 65 Y HN 1.052 nan 8.280 nan 0.000 0.520 66 A N 1.030 123.312 122.820 -0.895 0.000 2.500 66 A HA 0.684 5.004 4.320 -0.000 0.000 0.288 66 A C -0.639 176.577 177.584 -0.613 0.000 1.045 66 A CA -0.465 51.080 52.037 -0.821 0.000 0.830 66 A CB 0.801 19.072 19.000 -1.215 0.000 1.337 66 A HN 0.272 nan 8.150 nan 0.000 0.400 67 M N 0.993 120.263 119.600 -0.549 0.000 2.761 67 M HA 0.900 5.380 4.480 -0.000 0.000 0.305 67 M C 0.444 176.258 176.300 -0.811 0.000 1.235 67 M CA -0.131 54.724 55.300 -0.742 0.000 0.850 67 M CB 1.824 33.806 32.600 -1.030 0.000 1.744 67 M HN 1.570 nan 8.290 nan 0.000 0.480 68 G N 0.215 108.493 108.800 -0.871 0.000 2.325 68 G HA2 0.476 4.436 3.960 -0.000 0.000 0.297 68 G HA3 0.476 4.436 3.960 -0.000 0.000 0.297 68 G C -1.836 173.021 174.900 -0.071 0.000 1.448 68 G CA -0.780 44.079 45.100 -0.403 0.000 0.838 68 G HN 1.023 nan 8.290 nan 0.000 0.579 69 H N -1.406 117.638 119.070 -0.043 0.000 2.949 69 H HA 0.827 5.382 4.556 -0.000 0.000 0.356 69 H C -1.324 173.940 175.328 -0.106 0.000 1.212 69 H CA -1.083 54.912 56.048 -0.088 0.000 1.136 69 H CB 1.669 31.411 29.762 -0.034 0.000 1.869 69 H HN 0.560 nan 8.280 nan 0.000 0.556 70 L N 1.308 122.502 121.223 -0.049 0.000 2.381 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 70 L C -0.277 176.588 176.870 -0.008 0.000 0.997 70 L CA -0.927 53.872 54.840 -0.068 0.000 0.818 70 L CB 2.443 44.448 42.059 -0.089 0.000 1.310 70 L HN 0.446 nan 8.230 nan 0.000 0.416 71 I N 2.476 123.059 120.570 0.022 0.000 2.359 71 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 71 I C -0.365 175.749 176.117 -0.005 0.000 1.018 71 I CA -0.252 61.091 61.300 0.072 0.000 1.173 71 I CB 1.346 39.491 38.000 0.241 0.000 1.326 71 I HN 0.639 nan 8.210 nan 0.000 0.462 72 Q N 5.990 125.810 119.800 0.032 0.000 2.248 72 Q HA 0.604 4.944 4.340 -0.000 0.000 0.263 72 Q C -0.538 175.468 176.000 0.009 0.000 1.007 72 Q CA -0.992 54.814 55.803 0.006 0.000 0.877 72 Q CB 2.947 31.715 28.738 0.051 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.098 121.579 120.500 -0.032 0.000 2.534 73 R HA 0.332 4.672 4.340 -0.000 0.000 0.301 73 R C -1.218 175.064 176.300 -0.030 0.000 0.961 73 R CA -0.561 55.513 56.100 -0.045 0.000 0.871 73 R CB 1.097 31.346 30.300 -0.085 0.000 1.170 73 R HN 0.507 nan 8.270 nan 0.000 0.446 74 K N 4.128 124.508 120.400 -0.032 0.000 2.347 74 K HA 0.225 4.545 4.320 -0.000 0.000 0.262 74 K C -0.614 175.956 176.600 -0.050 0.000 1.052 74 K CA -0.481 55.788 56.287 -0.029 0.000 0.946 74 K CB 1.595 34.081 32.500 -0.023 0.000 1.220 74 K HN 0.362 nan 8.250 nan 0.000 0.450 75 K N 1.566 121.942 120.400 -0.041 0.000 2.448 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 75 K C 1.111 177.672 176.600 -0.067 0.000 1.009 75 K CA -0.273 55.986 56.287 -0.047 0.000 0.995 75 K CB 0.817 33.315 32.500 -0.002 0.000 0.917 75 K HN 0.251 nan 8.250 nan 0.000 0.481 76 V N 1.980 121.812 119.914 -0.137 0.000 2.407 76 V HA -0.116 4.003 4.120 -0.000 0.000 0.245 76 V C 0.720 176.786 176.094 -0.046 0.000 1.041 76 V CA 1.195 63.393 62.300 -0.170 0.000 1.040 76 V CB -0.560 31.031 31.823 -0.386 0.000 0.671 76 V HN 0.639 nan 8.190 nan 0.000 0.455 77 H N -1.283 117.744 119.070 -0.072 0.000 2.479 77 H HA 0.646 5.201 4.556 -0.000 0.000 0.335 77 H C 0.387 175.615 175.328 -0.166 0.000 1.142 77 H CA -0.648 55.296 56.048 -0.172 0.000 1.234 77 H CB 2.205 31.894 29.762 -0.121 0.000 1.503 77 H HN -0.105 nan 8.280 nan 0.000 0.510 78 V N 0.788 120.561 119.914 -0.235 0.000 3.264 78 V HA 0.188 4.308 4.120 -0.000 0.000 0.217 78 V C -0.562 175.544 176.094 0.020 0.000 1.236 78 V CA -0.067 62.179 62.300 -0.089 0.000 1.287 78 V CB -0.124 31.662 31.823 -0.062 0.000 1.241 78 V HN 0.806 nan 8.190 nan 0.000 0.518 79 F N -0.169 119.790 119.950 0.016 0.000 2.144 79 F HA 0.190 4.717 4.527 -0.000 0.000 0.510 79 F C 1.206 177.009 175.800 0.005 0.000 1.277 79 F CA 0.480 58.483 58.000 0.005 0.000 1.638 79 F CB -1.584 37.421 39.000 0.008 0.000 2.620 79 F HN 0.702 nan 8.300 nan 0.000 0.724 80 G N 2.833 111.733 108.800 0.167 0.000 2.652 80 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.318 80 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.318 80 G C 0.452 175.391 174.900 0.066 0.000 1.295 80 G CA 0.860 46.019 45.100 0.098 0.000 0.999 80 G HN 1.641 nan 8.290 nan 0.000 0.548 81 D N 1.470 121.905 120.400 0.058 0.000 2.460 81 D HA 0.210 4.850 4.640 -0.000 0.000 0.229 81 D C 0.561 176.887 176.300 0.044 0.000 1.170 81 D CA 0.200 54.224 54.000 0.040 0.000 0.827 81 D CB -0.259 40.558 40.800 0.029 0.000 0.973 81 D HN 0.656 nan 8.370 nan 0.000 0.496 82 E N 0.098 120.337 120.200 0.064 0.000 2.390 82 E HA 0.204 4.553 4.350 -0.000 0.000 0.261 82 E C -0.386 176.238 176.600 0.041 0.000 1.076 82 E CA -0.548 55.890 56.400 0.064 0.000 0.905 82 E CB 1.137 30.900 29.700 0.105 0.000 0.984 82 E HN 0.141 nan 8.360 nan 0.000 0.427 83 L N 1.794 123.035 121.223 0.031 0.000 2.292 83 L HA 0.043 4.383 4.340 -0.000 0.000 0.284 83 L C 1.297 178.177 176.870 0.017 0.000 1.065 83 L CA 0.319 55.170 54.840 0.018 0.000 0.806 83 L CB 1.391 43.458 42.059 0.013 0.000 1.175 83 L HN 0.506 nan 8.230 nan 0.000 0.431 84 S N 2.487 118.193 115.700 0.009 0.000 2.607 84 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 84 S C 0.483 175.082 174.600 -0.002 0.000 0.969 84 S CA 0.042 58.245 58.200 0.004 0.000 0.927 84 S CB 0.035 63.231 63.200 -0.006 0.000 0.772 84 S HN 0.405 nan 8.310 nan 0.000 0.533 85 L N 2.827 124.051 121.223 0.002 0.000 2.318 85 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 85 L C -1.265 175.605 176.870 -0.000 0.000 1.008 85 L CA -0.454 54.388 54.840 0.004 0.000 0.846 85 L CB 1.349 43.417 42.059 0.015 0.000 1.220 85 L HN 0.034 nan 8.230 nan 0.000 0.423 86 V N 3.403 123.307 119.914 -0.016 0.000 2.483 86 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 86 V C 0.461 176.520 176.094 -0.057 0.000 1.035 86 V CA -0.564 61.715 62.300 -0.034 0.000 0.896 86 V CB 2.055 33.849 31.823 -0.048 0.000 0.986 86 V HN 0.812 nan 8.190 nan 0.000 0.447 87 T N 5.061 119.576 114.554 -0.064 0.000 2.756 87 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 87 T C -0.841 173.751 174.700 -0.178 0.000 0.985 87 T CA -0.553 61.492 62.100 -0.091 0.000 0.955 87 T CB 0.400 69.242 68.868 -0.042 0.000 0.930 87 T HN 0.199 nan 8.240 nan 0.000 0.451 88 L N 6.136 127.155 121.223 -0.341 0.000 2.343 88 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 88 L C 0.969 177.451 176.870 -0.647 0.000 1.056 88 L CA -0.445 53.964 54.840 -0.719 0.000 0.804 88 L CB -0.375 40.899 42.059 -1.307 0.000 1.203 88 L HN 0.972 nan 8.230 nan 0.000 0.440 89 F N -0.837 119.104 119.950 -0.015 0.000 2.507 89 F HA -0.381 4.146 4.527 -0.000 0.000 0.745 89 F C 0.951 176.706 175.800 -0.075 0.000 0.517 89 F CA 0.831 58.806 58.000 -0.041 0.000 0.793 89 F CB -0.950 38.018 39.000 -0.053 0.000 1.733 89 F HN 0.736 nan 8.300 nan 0.000 0.275 90 R N 0.780 121.340 120.500 0.099 0.000 1.200 90 R HA -0.092 4.248 4.340 -0.000 0.000 0.419 90 R C -1.198 175.028 176.300 -0.124 0.000 1.345 90 R CA 0.566 56.619 56.100 -0.078 0.000 1.193 90 R CB -1.529 28.731 30.300 -0.067 0.000 3.456 90 R HN 1.308 nan 8.270 nan 0.000 0.497 91 C N 3.667 122.808 119.300 -0.265 0.000 2.913 91 C HA 1.003 5.463 4.460 -0.000 0.000 0.322 91 C C 0.209 175.082 174.990 -0.195 0.000 1.292 91 C CA -1.053 57.844 59.018 -0.200 0.000 1.649 91 C CB 1.326 28.944 27.740 -0.203 0.000 2.139 91 C HN 0.741 nan 8.230 nan 0.000 0.475 92 I N 0.670 121.160 120.570 -0.134 0.000 2.969 92 I HA 0.535 4.704 4.170 -0.000 0.000 0.307 92 I C -1.033 175.011 176.117 -0.121 0.000 1.149 92 I CA -0.387 60.815 61.300 -0.162 0.000 1.008 92 I CB 2.114 40.027 38.000 -0.145 0.000 1.232 92 I HN 0.647 nan 8.210 nan 0.000 0.435 93 Q N 3.419 123.114 119.800 -0.175 0.000 2.280 93 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 93 Q C -1.460 174.449 176.000 -0.152 0.000 0.964 93 Q CA -0.729 55.009 55.803 -0.108 0.000 0.844 93 Q CB 2.614 31.336 28.738 -0.026 0.000 1.334 93 Q HN 0.541 nan 8.270 nan 0.000 0.423 94 N N 2.332 120.976 118.700 -0.094 0.000 2.441 94 N HA 0.199 4.939 4.740 -0.000 0.000 0.251 94 N C -0.206 175.268 175.510 -0.060 0.000 1.242 94 N CA 0.449 53.449 53.050 -0.083 0.000 0.898 94 N CB 0.596 39.080 38.487 -0.005 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.866 121.431 119.600 -0.058 0.000 2.578 95 M HA 0.500 4.980 4.480 -0.000 0.000 0.321 95 M C -1.963 174.350 176.300 0.022 0.000 1.182 95 M CA -2.153 53.135 55.300 -0.021 0.000 0.965 95 M CB 0.764 33.337 32.600 -0.045 0.000 1.694 95 M HN 0.235 nan 8.290 nan 0.000 0.461 96 P HA 0.311 nan 4.420 nan 0.000 0.307 96 P C 0.059 177.379 177.300 0.034 0.000 1.306 96 P CA -0.230 62.889 63.100 0.031 0.000 0.742 96 P CB 0.967 32.683 31.700 0.027 0.000 1.349 97 E N -1.683 118.535 120.200 0.030 0.000 2.453 97 E HA -0.019 4.331 4.350 -0.000 0.000 0.211 97 E C 1.232 177.846 176.600 0.023 0.000 0.897 97 E CA 0.443 56.861 56.400 0.029 0.000 1.063 97 E CB 0.066 29.782 29.700 0.026 0.000 1.080 97 E HN 0.538 nan 8.360 nan 0.000 0.512 98 T N -1.322 113.245 114.554 0.021 0.000 2.967 98 T HA 0.156 4.506 4.350 -0.000 0.000 0.238 98 T C 0.918 175.629 174.700 0.018 0.000 1.024 98 T CA 0.082 62.193 62.100 0.018 0.000 1.234 98 T CB -0.104 68.773 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.802 124.036 121.223 0.019 0.000 2.599 99 L HA 0.449 4.789 4.340 -0.000 0.000 0.241 99 L C -2.715 174.169 176.870 0.024 0.000 1.207 99 L CA -2.123 52.729 54.840 0.020 0.000 0.987 99 L CB 0.812 42.882 42.059 0.017 0.000 1.318 99 L HN 0.124 nan 8.230 nan 0.000 0.458 100 P HA -0.057 nan 4.420 nan 0.000 0.257 100 P C -0.523 176.800 177.300 0.039 0.000 1.162 100 P CA 0.652 63.773 63.100 0.035 0.000 0.762 100 P CB 0.245 31.966 31.700 0.036 0.000 0.753 101 N N 3.295 122.023 118.700 0.047 0.000 3.153 101 N HA 0.077 4.817 4.740 -0.000 0.000 0.208 101 N C -0.327 175.218 175.510 0.057 0.000 1.462 101 N CA -0.301 52.776 53.050 0.044 0.000 0.754 101 N CB 0.538 39.043 38.487 0.031 0.000 1.558 101 N HN 0.235 nan 8.380 nan 0.000 0.605 102 N N 0.206 118.960 118.700 0.089 0.000 2.612 102 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 102 N C -0.084 175.490 175.510 0.106 0.000 1.051 102 N CA 0.738 53.853 53.050 0.108 0.000 0.889 102 N CB 0.290 38.858 38.487 0.134 0.000 1.449 102 N HN 0.513 nan 8.380 nan 0.000 0.442 103 S N 0.177 115.929 115.700 0.086 0.000 3.153 103 S HA -0.211 4.259 4.470 -0.000 0.000 0.856 103 S C -0.618 174.056 174.600 0.124 0.000 1.042 103 S CA 0.076 58.284 58.200 0.014 0.000 1.234 103 S CB -1.418 61.787 63.200 0.008 0.000 0.879 103 S HN 0.466 nan 8.310 nan 0.000 0.260 104 C N 7.085 126.479 119.300 0.157 0.000 2.642 104 C HA 0.682 5.142 4.460 -0.000 0.000 0.344 104 C C -0.773 174.387 174.990 0.282 0.000 1.110 104 C CA -0.530 58.632 59.018 0.239 0.000 1.298 104 C CB 0.797 28.717 27.740 0.299 0.000 1.827 104 C HN 1.115 nan 8.230 nan 0.000 0.467 105 Y N 4.010 124.381 120.300 0.119 0.000 2.420 105 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 105 Y C 0.021 175.988 175.900 0.110 0.000 1.094 105 Y CA 0.258 58.437 58.100 0.130 0.000 1.126 105 Y CB 1.567 40.109 38.460 0.136 0.000 1.217 105 Y HN 0.745 nan 8.280 nan 0.000 0.462 106 S N 3.325 118.726 115.700 -0.497 0.000 2.542 106 S HA 0.874 5.344 4.470 -0.000 0.000 0.276 106 S C -1.774 172.476 174.600 -0.583 0.000 1.148 106 S CA 0.015 58.013 58.200 -0.336 0.000 0.886 106 S CB 0.861 63.958 63.200 -0.173 0.000 1.109 106 S HN 1.261 nan 8.310 nan 0.000 0.458 107 A N 1.914 124.441 122.820 -0.489 0.000 2.602 107 A HA 1.029 5.349 4.320 -0.000 0.000 0.290 107 A C -0.082 176.938 177.584 -0.940 0.000 1.114 107 A CA -0.172 51.458 52.037 -0.678 0.000 0.683 107 A CB 1.048 19.797 19.000 -0.419 0.000 1.281 107 A HN 1.787 nan 8.150 nan 0.000 0.416 108 G N -0.912 107.152 108.800 -1.226 0.000 2.495 108 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 108 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 108 G C -1.728 173.133 174.900 -0.064 0.000 1.397 108 G CA -0.528 44.073 45.100 -0.831 0.000 0.790 108 G HN 0.812 nan 8.290 nan 0.000 0.486 109 I N 0.539 121.301 120.570 0.320 0.000 2.493 109 I HA 0.718 4.888 4.170 -0.000 0.000 0.298 109 I C 0.334 176.728 176.117 0.462 0.000 0.998 109 I CA -0.756 60.802 61.300 0.429 0.000 1.137 109 I CB 1.982 40.206 38.000 0.374 0.000 1.310 109 I HN 0.814 nan 8.210 nan 0.000 0.445 110 A N 5.311 128.367 122.820 0.393 0.000 2.587 110 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 110 A C -1.215 176.454 177.584 0.141 0.000 1.087 110 A CA -0.766 51.416 52.037 0.241 0.000 0.692 110 A CB 1.884 20.959 19.000 0.125 0.000 1.291 110 A HN 0.673 nan 8.150 nan 0.000 0.407 111 K N 1.384 121.756 120.400 -0.047 0.000 2.183 111 K HA 0.725 5.044 4.320 -0.000 0.000 0.274 111 K C -1.313 175.219 176.600 -0.115 0.000 1.009 111 K CA -0.290 55.800 56.287 -0.327 0.000 0.888 111 K CB 0.485 32.638 32.500 -0.578 0.000 1.078 111 K HN 0.624 nan 8.250 nan 0.000 0.459 112 L N 2.546 123.756 121.223 -0.022 0.000 2.309 112 L HA 0.530 4.870 4.340 -0.000 0.000 0.261 112 L C -0.478 176.386 176.870 -0.010 0.000 1.021 112 L CA -1.026 53.784 54.840 -0.050 0.000 0.823 112 L CB 2.228 44.164 42.059 -0.205 0.000 1.366 112 L HN 0.677 nan 8.230 nan 0.000 0.423 113 E N -0.144 120.015 120.200 -0.067 0.000 2.336 113 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 113 E C -1.318 175.227 176.600 -0.090 0.000 0.906 113 E CA -0.982 55.387 56.400 -0.052 0.000 0.781 113 E CB 2.134 31.786 29.700 -0.080 0.000 1.261 113 E HN 0.444 nan 8.360 nan 0.000 0.436 114 E N 0.253 120.419 120.200 -0.056 0.000 2.765 114 E HA -0.041 4.309 4.350 -0.000 0.000 0.256 114 E C 0.666 177.193 176.600 -0.121 0.000 0.935 114 E CA 1.399 57.761 56.400 -0.063 0.000 0.954 114 E CB 0.143 29.826 29.700 -0.028 0.000 0.908 114 E HN 0.859 nan 8.360 nan 0.000 0.500 115 G N 3.798 112.531 108.800 -0.111 0.000 2.234 115 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 115 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 115 G C 0.042 174.863 174.900 -0.131 0.000 0.997 115 G CA -0.049 44.979 45.100 -0.119 0.000 0.623 115 G HN 0.572 nan 8.290 nan 0.000 0.514 116 D N 1.641 121.949 120.400 -0.152 0.000 2.382 116 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 116 D C 0.592 176.810 176.300 -0.136 0.000 1.146 116 D CA 0.568 54.482 54.000 -0.144 0.000 0.897 116 D CB 0.670 41.374 40.800 -0.161 0.000 1.197 116 D HN 0.595 nan 8.370 nan 0.000 0.432 117 E N 0.508 120.647 120.200 -0.101 0.000 2.266 117 E HA 0.484 4.833 4.350 -0.000 0.000 0.268 117 E C -0.577 175.994 176.600 -0.048 0.000 0.879 117 E CA -0.708 55.646 56.400 -0.077 0.000 0.762 117 E CB 2.096 31.773 29.700 -0.039 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.557 123.761 121.223 -0.031 0.000 2.331 118 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 118 L C -0.250 176.777 176.870 0.261 0.000 1.022 118 L CA -0.623 54.256 54.840 0.065 0.000 0.812 118 L CB 1.493 43.525 42.059 -0.045 0.000 1.257 118 L HN 0.590 nan 8.230 nan 0.000 0.435 119 Q N 2.392 122.389 119.800 0.329 0.000 2.435 119 Q HA 0.529 4.869 4.340 -0.000 0.000 0.282 119 Q C -1.918 174.074 176.000 -0.013 0.000 1.020 119 Q CA -0.960 55.011 55.803 0.281 0.000 0.820 119 Q CB 2.659 31.550 28.738 0.256 0.000 1.436 119 Q HN 0.359 nan 8.270 nan 0.000 0.395 120 L N 1.727 122.789 121.223 -0.268 0.000 2.305 120 L HA 0.877 5.217 4.340 -0.000 0.000 0.284 120 L C -1.415 175.360 176.870 -0.158 0.000 1.013 120 L CA -0.079 54.532 54.840 -0.382 0.000 0.819 120 L CB 0.905 42.562 42.059 -0.669 0.000 1.227 120 L HN 0.952 nan 8.230 nan 0.000 0.417 121 A N 6.274 128.965 122.820 -0.215 0.000 2.386 121 A HA 0.773 5.093 4.320 -0.000 0.000 0.311 121 A C -0.883 176.409 177.584 -0.487 0.000 1.068 121 A CA -0.559 51.171 52.037 -0.511 0.000 0.743 121 A CB 1.223 19.957 19.000 -0.442 0.000 1.258 121 A HN 0.643 nan 8.150 nan 0.000 0.429 122 I N 2.610 122.803 120.570 -0.627 0.000 2.330 122 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 122 I C -2.179 173.515 176.117 -0.705 0.000 1.001 122 I CA -2.071 58.955 61.300 -0.456 0.000 1.193 122 I CB 2.339 40.191 38.000 -0.247 0.000 1.345 122 I HN 0.361 nan 8.210 nan 0.000 0.461 123 P HA 0.175 nan 4.420 nan 0.000 0.232 123 P C -0.554 176.569 177.300 -0.295 0.000 1.738 123 P CA 0.309 62.956 63.100 -0.755 0.000 0.948 123 P CB -0.111 31.308 31.700 -0.469 0.000 1.943 124 R N -0.072 120.298 120.500 -0.216 0.000 2.739 124 R HA 0.228 4.567 4.340 -0.000 0.000 0.271 124 R C 0.825 177.119 176.300 -0.010 0.000 1.010 124 R CA -0.718 55.336 56.100 -0.077 0.000 0.897 124 R CB 1.684 31.924 30.300 -0.099 0.000 1.236 124 R HN 0.062 nan 8.270 nan 0.000 0.466 125 E N 0.774 120.987 120.200 0.021 0.000 2.028 125 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 125 E C -0.131 176.482 176.600 0.023 0.000 0.984 125 E CA 1.253 57.678 56.400 0.041 0.000 0.800 125 E CB 0.132 29.855 29.700 0.039 0.000 0.758 125 E HN 0.355 nan 8.360 nan 0.000 0.448 126 N N -0.317 118.386 118.700 0.005 0.000 2.703 126 N HA 0.230 4.969 4.740 -0.000 0.000 0.283 126 N C -1.387 174.116 175.510 -0.011 0.000 1.851 126 N CA -0.111 52.938 53.050 -0.001 0.000 0.826 126 N CB 1.578 40.067 38.487 0.003 0.000 1.239 126 N HN 0.071 nan 8.380 nan 0.000 0.495 127 A N 0.835 123.641 122.820 -0.024 0.000 2.584 127 A HA -0.025 4.295 4.320 -0.000 0.000 0.239 127 A C 0.312 177.895 177.584 -0.001 0.000 1.043 127 A CA 0.421 52.450 52.037 -0.014 0.000 0.756 127 A CB 0.213 19.204 19.000 -0.016 0.000 0.963 127 A HN 0.300 nan 8.150 nan 0.000 0.511 128 Q N 1.453 121.264 119.800 0.019 0.000 2.402 128 Q HA 0.425 4.765 4.340 -0.000 0.000 0.238 128 Q C -0.829 175.186 176.000 0.025 0.000 1.126 128 Q CA 0.280 56.092 55.803 0.014 0.000 0.904 128 Q CB 0.430 29.179 28.738 0.019 0.000 1.357 128 Q HN 0.583 nan 8.270 nan 0.000 0.491 129 I N 0.318 120.873 120.570 -0.025 0.000 2.846 129 I HA 0.285 4.455 4.170 -0.000 0.000 0.307 129 I C -0.008 176.052 176.117 -0.094 0.000 1.053 129 I CA -0.573 60.676 61.300 -0.085 0.000 1.050 129 I CB 2.206 40.123 38.000 -0.139 0.000 1.239 129 I HN 0.298 nan 8.210 nan 0.000 0.439 130 S N 3.912 119.537 115.700 -0.125 0.000 2.442 130 S HA 0.460 4.930 4.470 -0.000 0.000 0.297 130 S C -0.131 174.412 174.600 -0.094 0.000 1.131 130 S CA -0.400 57.748 58.200 -0.086 0.000 1.092 130 S CB 0.310 63.468 63.200 -0.070 0.000 0.998 130 S HN 0.401 nan 8.310 nan 0.000 0.478 131 L N 4.470 125.653 121.223 -0.066 0.000 2.851 131 L HA 0.432 4.772 4.340 -0.000 0.000 0.237 131 L C -0.040 176.830 176.870 0.001 0.000 1.257 131 L CA 0.148 54.954 54.840 -0.058 0.000 1.061 131 L CB -0.359 41.658 42.059 -0.069 0.000 1.372 131 L HN 0.546 nan 8.230 nan 0.000 0.493 132 D N -0.624 119.786 120.400 0.017 0.000 2.255 132 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 132 D C 1.400 177.769 176.300 0.114 0.000 1.078 132 D CA 0.285 54.319 54.000 0.056 0.000 0.896 132 D CB 1.838 42.666 40.800 0.046 0.000 1.194 132 D HN 0.165 nan 8.370 nan 0.000 0.429 133 G N 2.106 110.986 108.800 0.133 0.000 2.475 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 133 G C 0.933 175.982 174.900 0.248 0.000 1.125 133 G CA 0.727 45.941 45.100 0.190 0.000 0.755 133 G HN 0.493 nan 8.290 nan 0.000 0.565 134 D N 0.760 121.277 120.400 0.196 0.000 2.085 134 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 134 D C 2.952 179.462 176.300 0.351 0.000 0.981 134 D CA 1.817 55.955 54.000 0.230 0.000 0.834 134 D CB -0.962 39.924 40.800 0.143 0.000 0.992 134 D HN 0.383 nan 8.370 nan 0.000 0.457 135 V N 0.094 120.126 119.914 0.196 0.000 2.427 135 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 135 V C 1.247 177.306 176.094 -0.057 0.000 1.051 135 V CA 1.558 63.913 62.300 0.091 0.000 1.048 135 V CB -1.194 30.636 31.823 0.010 0.000 0.666 135 V HN 0.252 nan 8.190 nan 0.000 0.456 136 T N 0.425 114.983 114.554 0.006 0.000 2.840 136 T HA 0.727 5.077 4.350 -0.000 0.000 0.287 136 T C -0.942 173.874 174.700 0.194 0.000 0.991 136 T CA -0.555 61.474 62.100 -0.119 0.000 0.964 136 T CB 1.356 70.147 68.868 -0.127 0.000 0.954 136 T HN 0.712 nan 8.240 nan 0.000 0.438 137 F N 1.108 121.206 119.950 0.248 0.000 2.685 137 F HA 0.899 5.426 4.527 -0.000 0.000 0.315 137 F C -1.915 173.884 175.800 -0.002 0.000 1.126 137 F CA -2.231 55.874 58.000 0.176 0.000 0.950 137 F CB 1.244 40.359 39.000 0.192 0.000 1.360 137 F HN 0.505 nan 8.300 nan 0.000 0.469 138 F N 1.462 121.207 119.950 -0.343 0.000 2.529 138 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 138 F C 0.408 175.818 175.800 -0.650 0.000 1.118 138 F CA -1.417 56.219 58.000 -0.607 0.000 0.915 138 F CB 1.781 40.061 39.000 -1.200 0.000 1.161 138 F HN 0.823 nan 8.300 nan 0.000 0.445 139 G N 2.996 111.137 108.800 -1.097 0.000 2.820 139 G HA2 0.460 4.420 3.960 -0.000 0.000 0.158 139 G HA3 0.460 4.420 3.960 -0.000 0.000 0.158 139 G C -0.555 173.660 174.900 -1.142 0.000 1.715 139 G CA 0.194 44.066 45.100 -2.046 0.000 1.057 139 G HN 1.781 nan 8.290 nan 0.000 0.525 140 A N -1.937 120.469 122.820 -0.690 0.000 2.428 140 A HA 0.147 4.467 4.320 -0.000 0.000 0.683 140 A C -0.640 176.989 177.584 0.075 0.000 0.154 140 A CA 0.394 52.280 52.037 -0.252 0.000 0.065 140 A CB -1.640 17.096 19.000 -0.439 0.000 3.954 140 A HN 1.854 nan 8.150 nan 0.000 0.545 141 L N 2.414 123.830 121.223 0.322 0.000 2.464 141 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 141 L C -0.118 176.952 176.870 0.333 0.000 0.965 141 L CA -0.767 54.283 54.840 0.350 0.000 0.833 141 L CB 1.547 43.855 42.059 0.416 0.000 1.296 141 L HN 0.798 nan 8.230 nan 0.000 0.405 142 K N 4.928 125.430 120.400 0.169 0.000 2.258 142 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 142 K C -0.960 175.564 176.600 -0.127 0.000 1.051 142 K CA -0.522 55.640 56.287 -0.208 0.000 0.923 142 K CB 0.817 33.124 32.500 -0.321 0.000 1.046 142 K HN 0.642 nan 8.250 nan 0.000 0.474 143 L N 4.933 126.064 121.223 -0.154 0.000 2.439 143 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 143 L C 0.447 177.272 176.870 -0.075 0.000 1.153 143 L CA -0.747 54.060 54.840 -0.055 0.000 0.808 143 L CB 0.528 42.591 42.059 0.006 0.000 1.126 143 L HN 0.571 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.195 121.223 -0.047 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502