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_C 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 -0.588 113.970 114.554 0.007 0.000 2.938 2 T HA 0.702 5.052 4.350 0.000 0.000 0.285 2 T C -0.798 173.911 174.700 0.015 0.000 1.028 2 T CA -0.552 61.555 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 0.327 nan 8.240 nan 0.000 0.550 3 Q N 1.505 121.320 119.800 0.027 0.000 2.425 3 Q HA 0.312 4.652 4.340 0.000 0.000 0.254 3 Q C -1.083 174.960 176.000 0.071 0.000 1.032 3 Q CA -0.908 54.916 55.803 0.034 0.000 0.798 3 Q CB 1.024 29.782 28.738 0.034 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.124 122.566 120.400 0.070 0.000 2.423 4 D HA 0.136 4.776 4.640 0.000 0.000 0.238 4 D C -0.158 176.224 176.300 0.137 0.000 1.142 4 D CA 0.220 54.281 54.000 0.102 0.000 0.884 4 D CB 0.693 41.552 40.800 0.099 0.000 1.199 4 D HN 0.566 nan 8.370 nan 0.000 0.438 5 C N 0.849 120.232 119.300 0.137 0.000 3.171 5 C HA 0.783 5.243 4.460 0.000 0.000 0.336 5 C C -0.772 174.150 174.990 -0.113 0.000 1.198 5 C CA -1.164 57.920 59.018 0.111 0.000 1.319 5 C CB 0.189 28.086 27.740 0.261 0.000 1.682 5 C HN 0.651 nan 8.230 nan 0.000 0.497 6 L N 1.677 122.734 121.223 -0.276 0.000 2.436 6 L HA 0.730 5.070 4.340 0.000 0.000 0.268 6 L C -0.892 175.623 176.870 -0.592 0.000 0.974 6 L CA -0.020 54.516 54.840 -0.507 0.000 0.826 6 L CB 1.891 43.756 42.059 -0.323 0.000 1.291 6 L HN 0.984 nan 8.230 nan 0.000 0.406 7 Q N 3.391 122.734 119.800 -0.762 0.000 2.375 7 Q HA 0.594 4.934 4.340 0.000 0.000 0.271 7 Q C -1.930 173.884 176.000 -0.310 0.000 1.074 7 Q CA -0.791 54.732 55.803 -0.467 0.000 0.808 7 Q CB 2.186 30.764 28.738 -0.268 0.000 1.327 7 Q HN 0.562 nan 8.270 nan 0.000 0.441 8 L N 3.318 124.374 121.223 -0.278 0.000 2.333 8 L HA 0.624 4.964 4.340 0.000 0.000 0.269 8 L C -0.581 176.304 176.870 0.025 0.000 1.010 8 L CA -0.556 54.168 54.840 -0.193 0.000 0.818 8 L CB 1.857 43.602 42.059 -0.524 0.000 1.306 8 L HN 0.688 nan 8.230 nan 0.000 0.430 9 I N 0.842 121.575 120.570 0.270 0.000 2.608 9 I HA 0.548 4.718 4.170 0.000 0.000 0.295 9 I C -0.028 176.439 176.117 0.583 0.000 1.049 9 I CA -1.053 60.495 61.300 0.414 0.000 1.063 9 I CB 2.143 40.304 38.000 0.268 0.000 1.248 9 I HN 0.691 nan 8.210 nan 0.000 0.424 10 A N 3.168 126.293 122.820 0.508 0.000 2.520 10 A HA 0.046 4.366 4.320 0.000 0.000 0.245 10 A C -0.190 177.467 177.584 0.122 0.000 1.072 10 A CA 0.170 52.329 52.037 0.203 0.000 0.761 10 A CB -0.134 18.894 19.000 0.048 0.000 1.004 10 A HN 0.704 nan 8.150 nan 0.000 0.499 11 D N 2.271 122.697 120.400 0.043 0.000 2.468 11 D HA 0.210 4.850 4.640 0.000 0.000 0.218 11 D C 1.162 177.459 176.300 -0.005 0.000 1.155 11 D CA 0.420 54.443 54.000 0.038 0.000 0.924 11 D CB 0.127 40.950 40.800 0.037 0.000 1.029 11 D HN 0.419 nan 8.370 nan 0.000 0.515 12 S N 2.259 117.965 115.700 0.010 0.000 2.889 12 S HA -0.050 4.420 4.470 0.000 0.000 0.235 12 S C 0.722 175.320 174.600 -0.004 0.000 0.978 12 S CA 0.135 58.333 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 0.592 nan 8.310 nan 0.000 0.534 13 E N 0.736 120.934 120.200 -0.003 0.000 2.921 13 E HA 0.128 4.478 4.350 0.000 0.000 0.203 13 E C -0.523 176.073 176.600 -0.008 0.000 0.975 13 E CA -0.067 56.331 56.400 -0.002 0.000 1.225 13 E CB 1.164 30.869 29.700 0.009 0.000 1.048 13 E HN 0.720 nan 8.360 nan 0.000 0.477 14 T N -2.182 112.360 114.554 -0.020 0.000 2.894 14 T HA 0.479 4.829 4.350 0.000 0.000 0.309 14 T C -3.012 171.665 174.700 -0.038 0.000 1.208 14 T CA -2.091 59.994 62.100 -0.025 0.000 1.016 14 T CB 1.830 70.683 68.868 -0.024 0.000 1.192 14 T HN -0.273 nan 8.240 nan 0.000 0.491 15 P HA 0.228 nan 4.420 nan 0.000 0.269 15 P C 0.238 177.508 177.300 -0.050 0.000 1.209 15 P CA -0.202 62.877 63.100 -0.035 0.000 0.776 15 P CB 0.163 31.850 31.700 -0.023 0.000 0.876 16 T N 0.897 115.417 114.554 -0.056 0.000 2.769 16 T HA 0.253 4.603 4.350 0.000 0.000 0.293 16 T C 0.564 175.251 174.700 -0.022 0.000 0.931 16 T CA -0.562 61.495 62.100 -0.071 0.000 1.139 16 T CB -0.657 68.163 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.782 123.348 120.570 -0.006 0.000 2.826 17 I HA -0.001 4.169 4.170 0.000 0.000 0.295 17 I C 0.756 176.955 176.117 0.136 0.000 1.213 17 I CA 0.295 61.621 61.300 0.043 0.000 1.436 17 I CB 0.223 38.236 38.000 0.023 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.742 126.600 119.800 0.098 0.000 2.316 18 Q HA 0.592 4.933 4.340 0.000 0.000 0.264 18 Q C -0.881 175.194 176.000 0.125 0.000 0.987 18 Q CA -0.630 55.253 55.803 0.133 0.000 0.852 18 Q CB 1.775 30.555 28.738 0.071 0.000 1.287 18 Q HN 0.506 nan 8.270 nan 0.000 0.448 19 K N 1.213 121.733 120.400 0.201 0.000 2.592 19 K HA 0.446 4.766 4.320 0.000 0.000 0.259 19 K C -0.475 176.214 176.600 0.148 0.000 0.937 19 K CA 0.154 56.515 56.287 0.123 0.000 0.874 19 K CB 0.837 33.347 32.500 0.017 0.000 1.339 19 K HN 0.688 nan 8.250 nan 0.000 0.425 20 G N 3.203 112.023 108.800 0.034 0.000 2.356 20 G HA2 -0.337 3.623 3.960 0.000 0.000 0.296 20 G HA3 -0.337 3.623 3.960 0.000 0.000 0.296 20 G C 0.177 175.061 174.900 -0.027 0.000 1.022 20 G CA 1.404 46.476 45.100 -0.048 0.000 0.961 20 G HN 2.071 nan 8.290 nan 0.000 0.510 21 S N -3.487 112.259 115.700 0.076 0.000 3.581 21 S HA -0.271 4.199 4.470 0.000 0.000 0.354 21 S C 0.118 174.918 174.600 0.334 0.000 1.059 21 S CA 1.655 59.938 58.200 0.138 0.000 1.060 21 S CB -2.011 61.245 63.200 0.093 0.000 0.908 21 S HN 1.683 nan 8.310 nan 0.000 0.475 22 Y N 0.323 120.651 120.300 0.047 0.000 2.499 22 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 22 Y C 0.600 176.460 175.900 -0.068 0.000 0.987 22 Y CA -1.317 56.750 58.100 -0.055 0.000 1.044 22 Y CB 2.322 40.762 38.460 -0.034 0.000 1.245 22 Y HN 0.319 nan 8.280 nan 0.000 0.461 23 T N 4.063 118.513 114.554 -0.174 0.000 2.794 23 T HA 0.576 4.926 4.350 0.000 0.000 0.280 23 T C -1.076 173.393 174.700 -0.386 0.000 0.987 23 T CA -0.410 61.611 62.100 -0.133 0.000 0.993 23 T CB 0.190 68.986 68.868 -0.120 0.000 0.939 23 T HN 0.188 nan 8.240 nan 0.000 0.449 24 F N 1.616 121.513 119.950 -0.090 0.000 2.449 24 F HA 0.441 4.968 4.527 0.000 0.000 0.342 24 F C 0.243 175.861 175.800 -0.303 0.000 1.127 24 F CA -1.201 56.705 58.000 -0.156 0.000 0.975 24 F CB 1.225 40.170 39.000 -0.092 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.077 124.764 119.914 -0.378 0.000 2.585 25 V HA 0.097 4.217 4.120 0.000 0.000 0.296 25 V C -2.095 173.449 176.094 -0.917 0.000 1.035 25 V CA -1.302 60.555 62.300 -0.738 0.000 1.084 25 V CB 0.438 31.523 31.823 -1.231 0.000 0.953 25 V HN 0.479 nan 8.190 nan 0.000 0.483 26 P HA 0.164 nan 4.420 nan 0.000 0.280 26 P C -0.773 176.310 177.300 -0.361 0.000 1.300 26 P CA -0.138 62.742 63.100 -0.368 0.000 0.785 26 P CB 0.228 31.816 31.700 -0.186 0.000 0.874 27 W N 4.007 125.331 121.300 0.041 0.000 2.253 27 W HA 0.545 5.205 4.660 0.000 0.000 0.348 27 W C -0.181 176.365 176.519 0.044 0.000 1.229 27 W CA -0.713 56.664 57.345 0.053 0.000 1.335 27 W CB 0.650 30.158 29.460 0.080 0.000 1.165 27 W HN 0.139 nan 8.180 nan 0.000 0.631 28 L N 2.334 123.794 121.223 0.396 0.000 2.543 28 L HA 0.360 4.700 4.340 0.000 0.000 0.265 28 L C -1.071 175.902 176.870 0.171 0.000 0.945 28 L CA -0.952 54.018 54.840 0.217 0.000 0.869 28 L CB 1.381 43.543 42.059 0.172 0.000 1.294 28 L HN 0.322 nan 8.230 nan 0.000 0.405 29 L N 2.967 124.253 121.223 0.105 0.000 2.601 29 L HA 0.148 4.489 4.340 0.000 0.000 0.277 29 L C 1.160 178.073 176.870 0.071 0.000 1.219 29 L CA 1.298 56.168 54.840 0.049 0.000 0.915 29 L CB 0.945 43.022 42.059 0.030 0.000 1.160 29 L HN 0.872 nan 8.230 nan 0.000 0.494 30 S N 5.019 120.749 115.700 0.051 0.000 2.371 30 S HA 0.249 4.719 4.470 0.000 0.000 0.219 30 S C 0.040 174.774 174.600 0.223 0.000 1.040 30 S CA 0.562 58.842 58.200 0.134 0.000 0.958 30 S CB -0.027 63.265 63.200 0.153 0.000 0.860 30 S HN 0.694 nan 8.310 nan 0.000 0.487 31 F N 0.022 119.982 119.950 0.016 0.000 2.725 31 F HA 0.678 5.205 4.527 0.000 0.000 0.309 31 F C -1.356 174.448 175.800 0.006 0.000 1.132 31 F CA -1.158 56.849 58.000 0.013 0.000 0.957 31 F CB 1.095 40.103 39.000 0.012 0.000 1.286 31 F HN -0.004 nan 8.300 nan 0.000 0.440 32 K N 3.195 123.628 120.400 0.055 0.000 2.507 32 K HA 0.625 4.945 4.320 0.000 0.000 0.251 32 K C -1.834 174.859 176.600 0.155 0.000 0.943 32 K CA -0.807 55.441 56.287 -0.065 0.000 0.794 32 K CB 2.099 34.569 32.500 -0.050 0.000 1.188 32 K HN 1.031 nan 8.250 nan 0.000 0.428 33 R N 3.130 123.726 120.500 0.160 0.000 2.476 33 R HA 0.537 4.877 4.340 0.000 0.000 0.305 33 R C -0.419 175.950 176.300 0.114 0.000 0.965 33 R CA 0.395 56.614 56.100 0.198 0.000 0.867 33 R CB 1.469 31.965 30.300 0.327 0.000 1.176 33 R HN 0.925 nan 8.270 nan 0.000 0.447 34 G N 1.524 110.374 108.800 0.083 0.000 2.587 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.212 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.212 34 G C 0.128 175.057 174.900 0.048 0.000 1.327 34 G CA -0.055 45.083 45.100 0.063 0.000 0.898 34 G HN 0.825 nan 8.290 nan 0.000 0.551 35 S N -1.643 114.085 115.700 0.047 0.000 2.554 35 S HA 0.542 5.013 4.470 0.000 0.000 0.227 35 S C 2.322 176.950 174.600 0.047 0.000 1.050 35 S CA 1.266 59.489 58.200 0.038 0.000 0.927 35 S CB 0.516 63.736 63.200 0.034 0.000 0.859 35 S HN 2.203 nan 8.310 nan 0.000 0.494 36 A N 1.331 124.198 122.820 0.078 0.000 2.125 36 A HA 0.375 4.695 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 0.719 52.833 52.037 0.128 0.000 0.671 36 A CB -0.457 18.676 19.000 0.222 0.000 0.794 36 A HN 0.577 nan 8.150 nan 0.000 0.459 37 L N -1.448 119.797 121.223 0.036 0.000 2.409 37 L HA 0.615 4.955 4.340 0.000 0.000 0.262 37 L C -0.554 176.276 176.870 -0.068 0.000 0.992 37 L CA -0.582 54.229 54.840 -0.049 0.000 0.817 37 L CB 2.314 44.327 42.059 -0.077 0.000 1.350 37 L HN 0.177 nan 8.230 nan 0.000 0.411 38 E N 0.346 120.490 120.200 -0.094 0.000 2.433 38 E HA 0.391 4.742 4.350 0.000 0.000 0.278 38 E C -1.583 174.964 176.600 -0.087 0.000 0.976 38 E CA -0.907 55.448 56.400 -0.076 0.000 0.793 38 E CB 2.710 32.381 29.700 -0.048 0.000 1.311 38 E HN 0.500 nan 8.360 nan 0.000 0.460 39 E N 1.331 121.494 120.200 -0.061 0.000 2.277 39 E HA 0.404 4.754 4.350 0.000 0.000 0.274 39 E C -0.640 175.950 176.600 -0.016 0.000 1.022 39 E CA -0.515 55.861 56.400 -0.039 0.000 0.853 39 E CB 1.448 31.141 29.700 -0.012 0.000 1.086 39 E HN 0.108 nan 8.360 nan 0.000 0.397 40 K N 2.673 123.074 120.400 0.002 0.000 2.707 40 K HA 0.050 4.370 4.320 0.000 0.000 0.283 40 K C -1.306 175.306 176.600 0.021 0.000 1.105 40 K CA -0.260 56.029 56.287 0.004 0.000 1.018 40 K CB 0.551 33.043 32.500 -0.015 0.000 1.315 40 K HN 0.650 nan 8.250 nan 0.000 0.495 41 E N 3.131 123.345 120.200 0.025 0.000 2.210 41 E HA -0.342 4.008 4.350 0.000 0.000 0.201 41 E C -0.334 176.299 176.600 0.055 0.000 1.339 41 E CA 0.826 57.239 56.400 0.023 0.000 0.699 41 E CB -1.281 28.415 29.700 -0.006 0.000 1.126 41 E HN 0.929 nan 8.360 nan 0.000 0.355 42 N N -0.487 118.283 118.700 0.117 0.000 2.741 42 N HA -0.229 4.511 4.740 0.000 0.000 0.251 42 N C -0.697 175.006 175.510 0.322 0.000 1.112 42 N CA 1.714 54.912 53.050 0.246 0.000 0.750 42 N CB -0.122 38.461 38.487 0.160 0.000 1.119 42 N HN 0.378 nan 8.380 nan 0.000 0.561 43 K N 0.149 120.660 120.400 0.185 0.000 2.444 43 K HA 0.565 4.885 4.320 0.000 0.000 0.252 43 K C -0.382 176.251 176.600 0.054 0.000 0.993 43 K CA -0.688 55.699 56.287 0.166 0.000 0.847 43 K CB 1.702 34.263 32.500 0.101 0.000 1.340 43 K HN 0.011 nan 8.250 nan 0.000 0.446 44 I N 2.649 123.217 120.570 -0.003 0.000 2.315 44 I HA 0.185 4.355 4.170 0.000 0.000 0.291 44 I C -0.687 175.346 176.117 -0.140 0.000 1.006 44 I CA -0.856 60.355 61.300 -0.148 0.000 1.265 44 I CB 0.919 38.715 38.000 -0.339 0.000 1.387 44 I HN 0.260 nan 8.210 nan 0.000 0.475 45 L N 8.423 129.568 121.223 -0.130 0.000 2.275 45 L HA 0.418 4.758 4.340 0.000 0.000 0.288 45 L C -0.383 176.391 176.870 -0.161 0.000 1.046 45 L CA -0.250 54.516 54.840 -0.123 0.000 0.805 45 L CB 1.490 43.501 42.059 -0.079 0.000 1.193 45 L HN 0.282 nan 8.230 nan 0.000 0.426 46 V N 6.589 126.388 119.914 -0.193 0.000 2.408 46 V HA 0.272 4.392 4.120 0.000 0.000 0.267 46 V C 0.887 176.920 176.094 -0.102 0.000 1.047 46 V CA -0.412 61.754 62.300 -0.223 0.000 0.937 46 V CB 0.743 32.375 31.823 -0.318 0.000 0.999 46 V HN 0.741 nan 8.190 nan 0.000 0.472 47 K N 2.916 123.292 120.400 -0.039 0.000 2.353 47 K HA 0.312 4.632 4.320 0.000 0.000 0.195 47 K C 0.223 176.847 176.600 0.041 0.000 1.031 47 K CA 0.284 56.571 56.287 -0.000 0.000 1.079 47 K CB 0.675 33.180 32.500 0.007 0.000 0.857 47 K HN 0.711 nan 8.250 nan 0.000 0.535 48 E N 0.698 120.958 120.200 0.099 0.000 2.291 48 E HA 0.080 4.430 4.350 0.000 0.000 0.276 48 E C -0.914 175.811 176.600 0.208 0.000 0.896 48 E CA -0.381 56.096 56.400 0.130 0.000 0.774 48 E CB 1.983 31.763 29.700 0.134 0.000 1.227 48 E HN 0.023 nan 8.360 nan 0.000 0.413 49 T N 0.327 114.961 114.554 0.133 0.000 2.926 49 T HA 0.652 5.003 4.350 0.000 0.000 0.307 49 T C 0.570 175.364 174.700 0.157 0.000 1.059 49 T CA 0.462 62.651 62.100 0.149 0.000 1.122 49 T CB 1.136 70.044 68.868 0.067 0.000 0.972 49 T HN 0.682 nan 8.240 nan 0.000 0.545 50 G N 1.091 109.993 108.800 0.170 0.000 2.344 50 G HA2 0.357 4.317 3.960 0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 0.000 0.000 0.282 50 G C -2.099 172.711 174.900 -0.151 0.000 1.281 50 G CA -1.073 44.016 45.100 -0.019 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.075 120.121 120.300 -0.173 0.000 2.328 51 Y HA 0.733 5.284 4.550 0.000 0.000 0.337 51 Y C -0.217 175.544 175.900 -0.233 0.000 1.008 51 Y CA -0.221 57.854 58.100 -0.041 0.000 1.129 51 Y CB 1.415 39.871 38.460 -0.005 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 3.061 123.120 119.950 0.181 0.000 2.546 52 F HA 0.401 4.928 4.527 0.000 0.000 0.320 52 F C -0.760 175.198 175.800 0.264 0.000 1.076 52 F CA -1.445 56.664 58.000 0.182 0.000 0.928 52 F CB 1.278 40.323 39.000 0.075 0.000 1.189 52 F HN 0.270 nan 8.300 nan 0.000 0.465 53 F N 4.202 124.337 119.950 0.309 0.000 2.405 53 F HA 0.719 5.246 4.527 0.000 0.000 0.355 53 F C -0.919 175.049 175.800 0.280 0.000 1.121 53 F CA -1.141 57.012 58.000 0.256 0.000 1.112 53 F CB 0.365 39.487 39.000 0.204 0.000 1.126 53 F HN 0.264 nan 8.300 nan 0.000 0.481 54 I N 8.160 128.516 120.570 -0.356 0.000 2.465 54 I HA 0.363 4.533 4.170 0.000 0.000 0.291 54 I C -1.105 174.721 176.117 -0.484 0.000 1.014 54 I CA -0.946 60.176 61.300 -0.297 0.000 1.093 54 I CB 1.519 39.550 38.000 0.052 0.000 1.267 54 I HN 0.641 nan 8.210 nan 0.000 0.431 55 Y N 3.274 123.332 120.300 -0.403 0.000 2.665 55 Y HA 1.005 5.555 4.550 0.000 0.000 0.336 55 Y C -0.187 175.703 175.900 -0.017 0.000 1.085 55 Y CA -1.442 56.457 58.100 -0.336 0.000 1.096 55 Y CB 1.953 40.300 38.460 -0.188 0.000 1.301 55 Y HN 0.630 nan 8.280 nan 0.000 0.493 56 G N 0.766 109.577 108.800 0.017 0.000 2.503 56 G HA2 0.425 4.386 3.960 0.000 0.000 0.305 56 G HA3 0.425 4.386 3.960 0.000 0.000 0.305 56 G C -2.646 172.210 174.900 -0.075 0.000 1.575 56 G CA -0.959 44.194 45.100 0.088 0.000 0.890 56 G HN 0.878 nan 8.290 nan 0.000 0.612 57 Q N 0.409 119.988 119.800 -0.367 0.000 2.397 57 Q HA 0.791 5.131 4.340 0.000 0.000 0.275 57 Q C -1.697 173.953 176.000 -0.583 0.000 1.090 57 Q CA -0.833 54.713 55.803 -0.428 0.000 0.809 57 Q CB 2.991 31.388 28.738 -0.570 0.000 1.362 57 Q HN 0.578 nan 8.270 nan 0.000 0.431 58 V N 3.433 123.037 119.914 -0.517 0.000 2.841 58 V HA 0.406 4.526 4.120 0.000 0.000 0.310 58 V C -0.922 174.779 176.094 -0.655 0.000 1.090 58 V CA -0.827 61.077 62.300 -0.659 0.000 0.930 58 V CB 2.077 33.329 31.823 -0.952 0.000 1.014 58 V HN 0.806 nan 8.190 nan 0.000 0.425 59 L N 4.781 125.680 121.223 -0.540 0.000 2.262 59 L HA 0.556 4.896 4.340 0.000 0.000 0.288 59 L C -1.305 175.296 176.870 -0.448 0.000 1.035 59 L CA -0.413 54.205 54.840 -0.370 0.000 0.820 59 L CB 0.665 42.622 42.059 -0.171 0.000 1.204 59 L HN 0.646 nan 8.230 nan 0.000 0.424 60 Y N 2.367 122.645 120.300 -0.036 0.000 2.327 60 Y HA 0.172 4.722 4.550 0.000 0.000 0.336 60 Y C 1.387 177.268 175.900 -0.032 0.000 1.035 60 Y CA -0.461 57.613 58.100 -0.043 0.000 1.165 60 Y CB 1.444 39.877 38.460 -0.045 0.000 1.181 60 Y HN 0.584 nan 8.280 nan 0.000 0.494 61 T N -2.402 112.213 114.554 0.101 0.000 3.182 61 T HA 0.088 4.438 4.350 0.000 0.000 0.277 61 T C -0.180 174.552 174.700 0.052 0.000 1.013 61 T CA -0.495 61.638 62.100 0.056 0.000 0.900 61 T CB -0.025 68.855 68.868 0.019 0.000 1.098 61 T HN 0.489 nan 8.240 nan 0.000 0.543 62 D N 2.550 122.994 120.400 0.073 0.000 2.264 62 D HA 0.180 4.820 4.640 0.000 0.000 0.249 62 D C 0.638 176.949 176.300 0.019 0.000 1.070 62 D CA -0.361 53.661 54.000 0.036 0.000 0.912 62 D CB 1.482 42.297 40.800 0.026 0.000 1.193 62 D HN 0.495 nan 8.370 nan 0.000 0.427 63 K N -0.196 120.213 120.400 0.015 0.000 2.498 63 K HA 0.107 4.427 4.320 0.000 0.000 0.207 63 K C 0.340 176.958 176.600 0.030 0.000 1.033 63 K CA -0.418 55.881 56.287 0.020 0.000 1.138 63 K CB -0.169 32.347 32.500 0.026 0.000 0.860 63 K HN 0.195 nan 8.250 nan 0.000 0.490 64 T N -0.422 114.137 114.554 0.009 0.000 4.309 64 T HA -0.013 4.337 4.350 0.000 0.000 0.242 64 T C 0.674 175.412 174.700 0.064 0.000 1.142 64 T CA -0.298 61.837 62.100 0.059 0.000 1.042 64 T CB -1.163 67.725 68.868 0.034 0.000 1.366 64 T HN 0.544 nan 8.240 nan 0.000 0.942 65 Y N -0.543 119.734 120.300 -0.039 0.000 4.053 65 Y HA -0.424 4.126 4.550 0.000 0.000 0.361 65 Y C 0.025 175.890 175.900 -0.059 0.000 1.000 65 Y CA 1.155 59.231 58.100 -0.040 0.000 2.443 65 Y CB -1.744 36.696 38.460 -0.033 0.000 1.032 65 Y HN 1.042 nan 8.280 nan 0.000 0.520 66 A N 1.053 123.336 122.820 -0.895 0.000 2.500 66 A HA 0.685 5.005 4.320 0.000 0.000 0.288 66 A C -0.636 176.581 177.584 -0.612 0.000 1.045 66 A CA -0.476 51.066 52.037 -0.825 0.000 0.830 66 A CB 0.808 19.072 19.000 -1.226 0.000 1.337 66 A HN 0.271 nan 8.150 nan 0.000 0.400 67 M N 1.000 120.270 119.600 -0.550 0.000 2.761 67 M HA 0.898 5.378 4.480 0.000 0.000 0.305 67 M C 0.446 176.256 176.300 -0.817 0.000 1.235 67 M CA -0.130 54.722 55.300 -0.747 0.000 0.850 67 M CB 1.829 33.806 32.600 -1.039 0.000 1.744 67 M HN 1.558 nan 8.290 nan 0.000 0.480 68 G N 0.223 108.496 108.800 -0.879 0.000 2.325 68 G HA2 0.475 4.435 3.960 0.000 0.000 0.297 68 G HA3 0.475 4.435 3.960 0.000 0.000 0.297 68 G C -1.836 173.023 174.900 -0.068 0.000 1.448 68 G CA -0.780 44.078 45.100 -0.404 0.000 0.838 68 G HN 1.022 nan 8.290 nan 0.000 0.579 69 H N -1.409 117.637 119.070 -0.041 0.000 2.949 69 H HA 0.825 5.381 4.556 0.000 0.000 0.356 69 H C -1.325 173.939 175.328 -0.106 0.000 1.212 69 H CA -1.087 54.909 56.048 -0.088 0.000 1.136 69 H CB 1.663 31.404 29.762 -0.035 0.000 1.869 69 H HN 0.561 nan 8.280 nan 0.000 0.556 70 L N 1.336 122.528 121.223 -0.053 0.000 2.362 70 L HA 0.506 4.846 4.340 0.000 0.000 0.271 70 L C -0.268 176.594 176.870 -0.012 0.000 1.002 70 L CA -0.920 53.877 54.840 -0.071 0.000 0.818 70 L CB 2.422 44.427 42.059 -0.091 0.000 1.298 70 L HN 0.444 nan 8.230 nan 0.000 0.420 71 I N 2.515 123.095 120.570 0.017 0.000 2.330 71 I HA 0.296 4.466 4.170 0.000 0.000 0.286 71 I C -0.360 175.750 176.117 -0.011 0.000 1.025 71 I CA -0.251 61.088 61.300 0.064 0.000 1.197 71 I CB 1.344 39.483 38.000 0.231 0.000 1.358 71 I HN 0.640 nan 8.210 nan 0.000 0.467 72 Q N 6.024 125.841 119.800 0.027 0.000 2.248 72 Q HA 0.602 4.942 4.340 0.000 0.000 0.263 72 Q C -0.543 175.460 176.000 0.006 0.000 1.007 72 Q CA -0.991 54.814 55.803 0.003 0.000 0.877 72 Q CB 2.952 31.719 28.738 0.049 0.000 1.315 72 Q HN 0.478 nan 8.270 nan 0.000 0.454 73 R N 1.131 121.611 120.500 -0.034 0.000 2.534 73 R HA 0.330 4.670 4.340 0.000 0.000 0.301 73 R C -1.207 175.074 176.300 -0.031 0.000 0.961 73 R CA -0.560 55.512 56.100 -0.046 0.000 0.871 73 R CB 1.079 31.327 30.300 -0.087 0.000 1.170 73 R HN 0.508 nan 8.270 nan 0.000 0.446 74 K N 4.162 124.542 120.400 -0.033 0.000 2.347 74 K HA 0.224 4.544 4.320 0.000 0.000 0.262 74 K C -0.607 175.963 176.600 -0.051 0.000 1.052 74 K CA -0.480 55.788 56.287 -0.030 0.000 0.946 74 K CB 1.588 34.074 32.500 -0.023 0.000 1.220 74 K HN 0.363 nan 8.250 nan 0.000 0.450 75 K N 1.519 121.894 120.400 -0.042 0.000 2.489 75 K HA -0.021 4.300 4.320 0.000 0.000 0.278 75 K C 1.116 177.675 176.600 -0.068 0.000 1.000 75 K CA -0.273 55.985 56.287 -0.048 0.000 1.012 75 K CB 0.807 33.305 32.500 -0.004 0.000 0.903 75 K HN 0.248 nan 8.250 nan 0.000 0.485 76 V N 1.944 121.775 119.914 -0.138 0.000 2.407 76 V HA -0.115 4.005 4.120 0.000 0.000 0.245 76 V C 0.715 176.780 176.094 -0.048 0.000 1.041 76 V CA 1.194 63.392 62.300 -0.171 0.000 1.040 76 V CB -0.560 31.033 31.823 -0.384 0.000 0.671 76 V HN 0.638 nan 8.190 nan 0.000 0.455 77 H N -1.289 117.737 119.070 -0.074 0.000 2.479 77 H HA 0.647 5.204 4.556 0.000 0.000 0.335 77 H C 0.384 175.610 175.328 -0.171 0.000 1.142 77 H CA -0.651 55.291 56.048 -0.176 0.000 1.234 77 H CB 2.208 31.896 29.762 -0.123 0.000 1.503 77 H HN -0.106 nan 8.280 nan 0.000 0.510 78 V N 0.767 120.533 119.914 -0.246 0.000 3.264 78 V HA 0.190 4.310 4.120 0.000 0.000 0.217 78 V C -0.563 175.537 176.094 0.011 0.000 1.236 78 V CA -0.066 62.176 62.300 -0.098 0.000 1.287 78 V CB -0.128 31.654 31.823 -0.068 0.000 1.241 78 V HN 0.805 nan 8.190 nan 0.000 0.518 79 F N -0.192 119.768 119.950 0.016 0.000 2.144 79 F HA 0.191 4.718 4.527 0.000 0.000 0.510 79 F C 1.205 177.008 175.800 0.005 0.000 1.277 79 F CA 0.475 58.478 58.000 0.005 0.000 1.638 79 F CB -1.588 37.417 39.000 0.008 0.000 2.620 79 F HN 0.705 nan 8.300 nan 0.000 0.724 80 G N 2.812 111.712 108.800 0.167 0.000 2.652 80 G HA2 -0.343 3.617 3.960 0.000 0.000 0.318 80 G HA3 -0.343 3.617 3.960 0.000 0.000 0.318 80 G C 0.453 175.393 174.900 0.066 0.000 1.295 80 G CA 0.853 46.011 45.100 0.098 0.000 0.999 80 G HN 1.647 nan 8.290 nan 0.000 0.548 81 D N 1.477 121.912 120.400 0.057 0.000 2.460 81 D HA 0.203 4.843 4.640 0.000 0.000 0.229 81 D C 0.564 176.890 176.300 0.044 0.000 1.170 81 D CA 0.214 54.238 54.000 0.040 0.000 0.827 81 D CB -0.272 40.546 40.800 0.029 0.000 0.973 81 D HN 0.654 nan 8.370 nan 0.000 0.496 82 E N 0.096 120.335 120.200 0.064 0.000 2.390 82 E HA 0.202 4.552 4.350 0.000 0.000 0.261 82 E C -0.384 176.240 176.600 0.040 0.000 1.076 82 E CA -0.557 55.882 56.400 0.063 0.000 0.905 82 E CB 1.135 30.898 29.700 0.105 0.000 0.984 82 E HN 0.143 nan 8.360 nan 0.000 0.427 83 L N 1.828 123.070 121.223 0.030 0.000 2.292 83 L HA 0.041 4.382 4.340 0.000 0.000 0.284 83 L C 1.309 178.189 176.870 0.017 0.000 1.065 83 L CA 0.324 55.175 54.840 0.017 0.000 0.806 83 L CB 1.382 43.448 42.059 0.012 0.000 1.175 83 L HN 0.508 nan 8.230 nan 0.000 0.431 84 S N 2.477 118.182 115.700 0.009 0.000 2.607 84 S HA 0.100 4.570 4.470 0.000 0.000 0.224 84 S C 0.486 175.085 174.600 -0.002 0.000 0.969 84 S CA 0.049 58.251 58.200 0.003 0.000 0.927 84 S CB 0.033 63.229 63.200 -0.007 0.000 0.772 84 S HN 0.403 nan 8.310 nan 0.000 0.533 85 L N 2.835 124.059 121.223 0.001 0.000 2.318 85 L HA 0.576 4.916 4.340 0.000 0.000 0.277 85 L C -1.262 175.607 176.870 -0.001 0.000 1.008 85 L CA -0.460 54.382 54.840 0.003 0.000 0.846 85 L CB 1.340 43.408 42.059 0.014 0.000 1.220 85 L HN 0.034 nan 8.230 nan 0.000 0.423 86 V N 3.407 123.311 119.914 -0.017 0.000 2.483 86 V HA 0.462 4.582 4.120 0.000 0.000 0.295 86 V C 0.461 176.520 176.094 -0.059 0.000 1.035 86 V CA -0.566 61.713 62.300 -0.035 0.000 0.896 86 V CB 2.046 33.840 31.823 -0.049 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.047 119.562 114.554 -0.065 0.000 2.756 87 T HA 0.657 5.007 4.350 0.000 0.000 0.290 87 T C -0.849 173.743 174.700 -0.180 0.000 0.985 87 T CA -0.552 61.492 62.100 -0.093 0.000 0.955 87 T CB 0.422 69.264 68.868 -0.044 0.000 0.930 87 T HN 0.200 nan 8.240 nan 0.000 0.451 88 L N 6.084 127.101 121.223 -0.343 0.000 2.343 88 L HA 0.617 4.957 4.340 0.000 0.000 0.275 88 L C 0.980 177.463 176.870 -0.647 0.000 1.056 88 L CA -0.488 53.919 54.840 -0.720 0.000 0.804 88 L CB -0.343 40.928 42.059 -1.314 0.000 1.203 88 L HN 0.973 nan 8.230 nan 0.000 0.440 89 F N -0.860 119.081 119.950 -0.016 0.000 2.507 89 F HA -0.385 4.142 4.527 0.000 0.000 0.745 89 F C 0.959 176.714 175.800 -0.076 0.000 0.517 89 F CA 0.861 58.836 58.000 -0.041 0.000 0.793 89 F CB -0.951 38.017 39.000 -0.054 0.000 1.733 89 F HN 0.739 nan 8.300 nan 0.000 0.275 90 R N 0.777 121.336 120.500 0.099 0.000 1.200 90 R HA -0.093 4.247 4.340 0.000 0.000 0.419 90 R C -1.186 175.040 176.300 -0.124 0.000 1.345 90 R CA 0.561 56.614 56.100 -0.080 0.000 1.193 90 R CB -1.525 28.734 30.300 -0.068 0.000 3.456 90 R HN 1.304 nan 8.270 nan 0.000 0.497 91 C N 3.659 122.800 119.300 -0.266 0.000 2.913 91 C HA 1.006 5.466 4.460 0.000 0.000 0.322 91 C C 0.190 175.063 174.990 -0.195 0.000 1.292 91 C CA -1.046 57.852 59.018 -0.201 0.000 1.649 91 C CB 1.325 28.945 27.740 -0.200 0.000 2.139 91 C HN 0.743 nan 8.230 nan 0.000 0.475 92 I N 0.673 121.163 120.570 -0.134 0.000 2.894 92 I HA 0.528 4.699 4.170 0.000 0.000 0.302 92 I C -1.046 174.998 176.117 -0.121 0.000 1.188 92 I CA -0.380 60.822 61.300 -0.163 0.000 1.014 92 I CB 2.120 40.032 38.000 -0.147 0.000 1.242 92 I HN 0.649 nan 8.210 nan 0.000 0.430 93 Q N 3.477 123.172 119.800 -0.174 0.000 2.280 93 Q HA 0.342 4.682 4.340 0.000 0.000 0.259 93 Q C -1.446 174.463 176.000 -0.152 0.000 0.964 93 Q CA -0.736 55.003 55.803 -0.107 0.000 0.844 93 Q CB 2.619 31.343 28.738 -0.023 0.000 1.334 93 Q HN 0.541 nan 8.270 nan 0.000 0.423 94 N N 2.302 120.945 118.700 -0.095 0.000 2.441 94 N HA 0.195 4.935 4.740 0.000 0.000 0.251 94 N C -0.202 175.271 175.510 -0.061 0.000 1.242 94 N CA 0.457 53.456 53.050 -0.085 0.000 0.898 94 N CB 0.593 39.076 38.487 -0.007 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.807 121.372 119.600 -0.058 0.000 2.578 95 M HA 0.504 4.984 4.480 0.000 0.000 0.321 95 M C -1.974 174.339 176.300 0.022 0.000 1.182 95 M CA -2.165 53.123 55.300 -0.020 0.000 0.965 95 M CB 0.767 33.341 32.600 -0.044 0.000 1.694 95 M HN 0.235 nan 8.290 nan 0.000 0.461 96 P HA 0.318 nan 4.420 nan 0.000 0.307 96 P C 0.054 177.375 177.300 0.034 0.000 1.306 96 P CA -0.239 62.880 63.100 0.031 0.000 0.742 96 P CB 0.976 32.692 31.700 0.027 0.000 1.349 97 E N -1.649 118.569 120.200 0.030 0.000 2.434 97 E HA -0.020 4.330 4.350 0.000 0.000 0.207 97 E C 1.230 177.843 176.600 0.023 0.000 0.929 97 E CA 0.454 56.871 56.400 0.029 0.000 1.001 97 E CB 0.065 29.781 29.700 0.026 0.000 1.016 97 E HN 0.540 nan 8.360 nan 0.000 0.502 98 T N -1.313 113.254 114.554 0.021 0.000 2.967 98 T HA 0.151 4.502 4.350 0.000 0.000 0.238 98 T C 0.920 175.631 174.700 0.018 0.000 1.024 98 T CA 0.085 62.196 62.100 0.018 0.000 1.234 98 T CB -0.120 68.758 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.828 124.063 121.223 0.019 0.000 2.599 99 L HA 0.448 4.788 4.340 0.000 0.000 0.241 99 L C -2.707 174.178 176.870 0.024 0.000 1.207 99 L CA -2.125 52.727 54.840 0.020 0.000 0.987 99 L CB 0.788 42.857 42.059 0.018 0.000 1.318 99 L HN 0.130 nan 8.230 nan 0.000 0.458 100 P HA -0.055 nan 4.420 nan 0.000 0.258 100 P C -0.520 176.804 177.300 0.040 0.000 1.172 100 P CA 0.640 63.761 63.100 0.036 0.000 0.762 100 P CB 0.251 31.973 31.700 0.037 0.000 0.764 101 N N 3.278 122.006 118.700 0.047 0.000 3.153 101 N HA 0.076 4.816 4.740 0.000 0.000 0.208 101 N C -0.329 175.216 175.510 0.057 0.000 1.462 101 N CA -0.298 52.779 53.050 0.045 0.000 0.754 101 N CB 0.526 39.032 38.487 0.031 0.000 1.558 101 N HN 0.236 nan 8.380 nan 0.000 0.605 102 N N 0.221 118.975 118.700 0.090 0.000 2.606 102 N HA 0.002 4.743 4.740 0.000 0.000 0.208 102 N C -0.075 175.498 175.510 0.105 0.000 1.046 102 N CA 0.750 53.864 53.050 0.107 0.000 0.891 102 N CB 0.289 38.856 38.487 0.134 0.000 1.344 102 N HN 0.512 nan 8.380 nan 0.000 0.437 103 S N 0.166 115.917 115.700 0.084 0.000 3.215 103 S HA -0.210 4.260 4.470 0.000 0.000 0.857 103 S C -0.619 174.055 174.600 0.123 0.000 1.076 103 S CA 0.068 58.276 58.200 0.012 0.000 1.173 103 S CB -1.426 61.779 63.200 0.008 0.000 0.827 103 S HN 0.470 nan 8.310 nan 0.000 0.258 104 C N 7.052 126.444 119.300 0.154 0.000 2.642 104 C HA 0.689 5.149 4.460 0.000 0.000 0.344 104 C C -0.786 174.373 174.990 0.282 0.000 1.110 104 C CA -0.522 58.639 59.018 0.239 0.000 1.298 104 C CB 0.820 28.741 27.740 0.300 0.000 1.827 104 C HN 1.130 nan 8.230 nan 0.000 0.467 105 Y N 3.992 124.364 120.300 0.119 0.000 2.420 105 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 105 Y C 0.013 175.980 175.900 0.111 0.000 1.094 105 Y CA 0.247 58.426 58.100 0.130 0.000 1.126 105 Y CB 1.588 40.129 38.460 0.135 0.000 1.217 105 Y HN 0.752 nan 8.280 nan 0.000 0.462 106 S N 3.308 118.713 115.700 -0.492 0.000 2.535 106 S HA 0.877 5.347 4.470 0.000 0.000 0.272 106 S C -1.772 172.475 174.600 -0.588 0.000 1.149 106 S CA 0.013 58.010 58.200 -0.338 0.000 0.888 106 S CB 0.883 63.981 63.200 -0.170 0.000 1.110 106 S HN 1.257 nan 8.310 nan 0.000 0.463 107 A N 1.885 124.411 122.820 -0.490 0.000 2.609 107 A HA 1.029 5.349 4.320 0.000 0.000 0.291 107 A C -0.085 176.940 177.584 -0.931 0.000 1.096 107 A CA -0.171 51.462 52.037 -0.672 0.000 0.684 107 A CB 1.056 19.808 19.000 -0.414 0.000 1.282 107 A HN 1.778 nan 8.150 nan 0.000 0.412 108 G N -0.909 107.160 108.800 -1.218 0.000 2.495 108 G HA2 0.565 4.526 3.960 0.000 0.000 0.294 108 G HA3 0.565 4.526 3.960 0.000 0.000 0.294 108 G C -1.722 173.140 174.900 -0.063 0.000 1.397 108 G CA -0.529 44.076 45.100 -0.824 0.000 0.790 108 G HN 0.811 nan 8.290 nan 0.000 0.486 109 I N 0.529 121.288 120.570 0.314 0.000 2.493 109 I HA 0.720 4.890 4.170 0.000 0.000 0.298 109 I C 0.338 176.731 176.117 0.461 0.000 0.998 109 I CA -0.752 60.804 61.300 0.427 0.000 1.137 109 I CB 1.992 40.216 38.000 0.374 0.000 1.310 109 I HN 0.814 nan 8.210 nan 0.000 0.445 110 A N 5.255 128.309 122.820 0.391 0.000 2.572 110 A HA 0.586 4.906 4.320 0.000 0.000 0.295 110 A C -1.212 176.453 177.584 0.134 0.000 1.072 110 A CA -0.766 51.414 52.037 0.238 0.000 0.691 110 A CB 1.861 20.936 19.000 0.125 0.000 1.291 110 A HN 0.672 nan 8.150 nan 0.000 0.404 111 K N 1.442 121.810 120.400 -0.053 0.000 2.201 111 K HA 0.719 5.039 4.320 0.000 0.000 0.278 111 K C -1.299 175.231 176.600 -0.117 0.000 1.027 111 K CA -0.281 55.806 56.287 -0.332 0.000 0.909 111 K CB 0.463 32.615 32.500 -0.580 0.000 1.062 111 K HN 0.623 nan 8.250 nan 0.000 0.465 112 L N 2.567 123.776 121.223 -0.024 0.000 2.309 112 L HA 0.533 4.873 4.340 0.000 0.000 0.261 112 L C -0.464 176.399 176.870 -0.010 0.000 1.021 112 L CA -1.027 53.783 54.840 -0.050 0.000 0.823 112 L CB 2.211 44.148 42.059 -0.203 0.000 1.366 112 L HN 0.673 nan 8.230 nan 0.000 0.423 113 E N -0.177 119.983 120.200 -0.067 0.000 2.336 113 E HA 0.316 4.667 4.350 0.000 0.000 0.267 113 E C -1.325 175.222 176.600 -0.090 0.000 0.906 113 E CA -0.985 55.384 56.400 -0.052 0.000 0.781 113 E CB 2.126 31.779 29.700 -0.079 0.000 1.261 113 E HN 0.443 nan 8.360 nan 0.000 0.436 114 E N 0.238 120.405 120.200 -0.056 0.000 2.765 114 E HA -0.038 4.312 4.350 0.000 0.000 0.256 114 E C 0.665 177.193 176.600 -0.121 0.000 0.935 114 E CA 1.411 57.773 56.400 -0.062 0.000 0.954 114 E CB 0.154 29.838 29.700 -0.027 0.000 0.908 114 E HN 0.857 nan 8.360 nan 0.000 0.500 115 G N 3.789 112.523 108.800 -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 0.034 174.856 174.900 -0.131 0.000 0.997 115 G CA -0.047 44.982 45.100 -0.119 0.000 0.623 115 G HN 0.573 nan 8.290 nan 0.000 0.514 116 D N 1.664 121.973 120.400 -0.152 0.000 2.382 116 D HA 0.482 5.122 4.640 0.000 0.000 0.240 116 D C 0.594 176.813 176.300 -0.136 0.000 1.146 116 D CA 0.567 54.481 54.000 -0.144 0.000 0.897 116 D CB 0.674 41.378 40.800 -0.161 0.000 1.197 116 D HN 0.597 nan 8.370 nan 0.000 0.432 117 E N 0.528 120.667 120.200 -0.102 0.000 2.266 117 E HA 0.486 4.837 4.350 0.000 0.000 0.268 117 E C -0.576 175.995 176.600 -0.049 0.000 0.879 117 E CA -0.713 55.641 56.400 -0.078 0.000 0.762 117 E CB 2.092 31.768 29.700 -0.040 0.000 1.199 117 E HN 0.196 nan 8.360 nan 0.000 0.422 118 L N 2.547 123.751 121.223 -0.032 0.000 2.331 118 L HA 0.473 4.813 4.340 0.000 0.000 0.275 118 L C -0.255 176.770 176.870 0.259 0.000 1.022 118 L CA -0.632 54.247 54.840 0.065 0.000 0.812 118 L CB 1.485 43.519 42.059 -0.042 0.000 1.257 118 L HN 0.588 nan 8.230 nan 0.000 0.435 119 Q N 2.417 122.409 119.800 0.321 0.000 2.435 119 Q HA 0.522 4.863 4.340 0.000 0.000 0.282 119 Q C -1.905 174.085 176.000 -0.017 0.000 1.020 119 Q CA -0.958 55.010 55.803 0.275 0.000 0.820 119 Q CB 2.671 31.562 28.738 0.255 0.000 1.436 119 Q HN 0.361 nan 8.270 nan 0.000 0.395 120 L N 1.786 122.846 121.223 -0.273 0.000 2.287 120 L HA 0.868 5.208 4.340 0.000 0.000 0.287 120 L C -1.387 175.388 176.870 -0.158 0.000 1.022 120 L CA -0.060 54.550 54.840 -0.385 0.000 0.814 120 L CB 0.866 42.531 42.059 -0.657 0.000 1.217 120 L HN 0.949 nan 8.230 nan 0.000 0.420 121 A N 6.315 129.005 122.820 -0.216 0.000 2.386 121 A HA 0.767 5.087 4.320 0.000 0.000 0.311 121 A C -0.837 176.455 177.584 -0.487 0.000 1.068 121 A CA -0.564 51.167 52.037 -0.511 0.000 0.743 121 A CB 1.187 19.922 19.000 -0.442 0.000 1.258 121 A HN 0.647 nan 8.150 nan 0.000 0.429 122 I N 2.682 122.877 120.570 -0.624 0.000 2.330 122 I HA 0.290 4.460 4.170 0.000 0.000 0.289 122 I C -2.165 173.531 176.117 -0.701 0.000 1.001 122 I CA -2.060 58.968 61.300 -0.454 0.000 1.193 122 I CB 2.286 40.138 38.000 -0.248 0.000 1.345 122 I HN 0.364 nan 8.210 nan 0.000 0.461 123 P HA 0.166 nan 4.420 nan 0.000 0.232 123 P C -0.541 176.581 177.300 -0.296 0.000 1.738 123 P CA 0.328 62.973 63.100 -0.759 0.000 0.948 123 P CB -0.117 31.300 31.700 -0.471 0.000 1.943 124 R N -0.069 120.301 120.500 -0.217 0.000 2.739 124 R HA 0.228 4.569 4.340 0.000 0.000 0.271 124 R C 0.834 177.129 176.300 -0.009 0.000 1.010 124 R CA -0.720 55.333 56.100 -0.077 0.000 0.897 124 R CB 1.690 31.930 30.300 -0.099 0.000 1.236 124 R HN 0.063 nan 8.270 nan 0.000 0.466 125 E N 0.782 120.996 120.200 0.022 0.000 2.028 125 E HA -0.095 4.255 4.350 0.000 0.000 0.190 125 E C -0.135 176.479 176.600 0.023 0.000 0.984 125 E CA 1.256 57.682 56.400 0.042 0.000 0.800 125 E CB 0.133 29.857 29.700 0.040 0.000 0.758 125 E HN 0.356 nan 8.360 nan 0.000 0.448 126 N N -0.315 118.388 118.700 0.006 0.000 2.703 126 N HA 0.230 4.971 4.740 0.000 0.000 0.283 126 N C -1.386 174.118 175.510 -0.011 0.000 1.851 126 N CA -0.111 52.939 53.050 -0.001 0.000 0.826 126 N CB 1.583 40.073 38.487 0.004 0.000 1.239 126 N HN 0.071 nan 8.380 nan 0.000 0.495 127 A N 0.838 123.644 122.820 -0.023 0.000 2.584 127 A HA -0.019 4.301 4.320 0.000 0.000 0.239 127 A C 0.310 177.893 177.584 -0.000 0.000 1.043 127 A CA 0.412 52.441 52.037 -0.013 0.000 0.756 127 A CB 0.217 19.208 19.000 -0.015 0.000 0.963 127 A HN 0.301 nan 8.150 nan 0.000 0.511 128 Q N 1.441 121.252 119.800 0.020 0.000 2.369 128 Q HA 0.426 4.766 4.340 0.000 0.000 0.247 128 Q C -0.839 175.176 176.000 0.026 0.000 1.083 128 Q CA 0.278 56.090 55.803 0.015 0.000 0.905 128 Q CB 0.444 29.194 28.738 0.020 0.000 1.305 128 Q HN 0.581 nan 8.270 nan 0.000 0.465 129 I N 0.328 120.884 120.570 -0.024 0.000 2.846 129 I HA 0.282 4.452 4.170 0.000 0.000 0.307 129 I C -0.015 176.046 176.117 -0.094 0.000 1.053 129 I CA -0.574 60.675 61.300 -0.084 0.000 1.050 129 I CB 2.214 40.132 38.000 -0.138 0.000 1.239 129 I HN 0.299 nan 8.210 nan 0.000 0.439 130 S N 3.951 119.576 115.700 -0.124 0.000 2.442 130 S HA 0.456 4.926 4.470 0.000 0.000 0.297 130 S C -0.110 174.434 174.600 -0.093 0.000 1.131 130 S CA -0.397 57.752 58.200 -0.086 0.000 1.092 130 S CB 0.294 63.453 63.200 -0.070 0.000 0.998 130 S HN 0.404 nan 8.310 nan 0.000 0.478 131 L N 4.472 125.655 121.223 -0.066 0.000 2.851 131 L HA 0.428 4.768 4.340 0.000 0.000 0.237 131 L C -0.025 176.845 176.870 0.001 0.000 1.257 131 L CA 0.160 54.965 54.840 -0.057 0.000 1.061 131 L CB -0.357 41.660 42.059 -0.069 0.000 1.372 131 L HN 0.547 nan 8.230 nan 0.000 0.493 132 D N -0.640 119.770 120.400 0.017 0.000 2.302 132 D HA 0.229 4.869 4.640 0.000 0.000 0.248 132 D C 1.397 177.766 176.300 0.114 0.000 1.094 132 D CA 0.290 54.323 54.000 0.056 0.000 0.897 132 D CB 1.834 42.662 40.800 0.046 0.000 1.200 132 D HN 0.161 nan 8.370 nan 0.000 0.429 133 G N 2.091 110.970 108.800 0.133 0.000 2.475 133 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 133 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 133 G C 0.932 175.980 174.900 0.247 0.000 1.125 133 G CA 0.721 45.935 45.100 0.190 0.000 0.755 133 G HN 0.494 nan 8.290 nan 0.000 0.565 134 D N 0.776 121.293 120.400 0.195 0.000 2.085 134 D HA -0.124 4.516 4.640 0.000 0.000 0.199 134 D C 2.949 179.459 176.300 0.350 0.000 0.981 134 D CA 1.813 55.950 54.000 0.229 0.000 0.834 134 D CB -0.960 39.925 40.800 0.142 0.000 0.992 134 D HN 0.383 nan 8.370 nan 0.000 0.457 135 V N 0.087 120.119 119.914 0.197 0.000 2.427 135 V HA -0.043 4.077 4.120 0.000 0.000 0.248 135 V C 1.244 177.307 176.094 -0.052 0.000 1.051 135 V CA 1.549 63.906 62.300 0.094 0.000 1.048 135 V CB -1.189 30.641 31.823 0.011 0.000 0.666 135 V HN 0.253 nan 8.190 nan 0.000 0.456 136 T N 0.417 114.978 114.554 0.011 0.000 2.840 136 T HA 0.727 5.077 4.350 0.000 0.000 0.287 136 T C -0.946 173.874 174.700 0.199 0.000 0.991 136 T CA -0.555 61.476 62.100 -0.115 0.000 0.964 136 T CB 1.368 70.161 68.868 -0.125 0.000 0.954 136 T HN 0.711 nan 8.240 nan 0.000 0.438 137 F N 1.113 121.214 119.950 0.252 0.000 2.662 137 F HA 0.899 5.426 4.527 0.000 0.000 0.312 137 F C -1.919 173.883 175.800 0.003 0.000 1.113 137 F CA -2.222 55.886 58.000 0.181 0.000 0.951 137 F CB 1.247 40.364 39.000 0.195 0.000 1.344 137 F HN 0.506 nan 8.300 nan 0.000 0.462 138 F N 1.482 121.225 119.950 -0.344 0.000 2.529 138 F HA 0.785 5.312 4.527 0.000 0.000 0.320 138 F C 0.416 175.825 175.800 -0.652 0.000 1.118 138 F CA -1.420 56.217 58.000 -0.606 0.000 0.915 138 F CB 1.778 40.057 39.000 -1.202 0.000 1.161 138 F HN 0.825 nan 8.300 nan 0.000 0.445 139 G N 3.003 111.143 108.800 -1.100 0.000 2.711 139 G HA2 0.456 4.416 3.960 0.000 0.000 0.186 139 G HA3 0.456 4.416 3.960 0.000 0.000 0.186 139 G C -0.553 173.653 174.900 -1.157 0.000 1.635 139 G CA 0.206 44.063 45.100 -2.072 0.000 1.065 139 G HN 1.786 nan 8.290 nan 0.000 0.545 140 A N -1.950 120.448 122.820 -0.702 0.000 2.406 140 A HA 0.148 4.469 4.320 0.000 0.000 0.668 140 A C -0.636 176.994 177.584 0.077 0.000 0.230 140 A CA 0.394 52.279 52.037 -0.254 0.000 0.150 140 A CB -1.642 17.094 19.000 -0.441 0.000 3.867 140 A HN 1.861 nan 8.150 nan 0.000 0.535 141 L N 2.398 123.816 121.223 0.324 0.000 2.464 141 L HA 0.785 5.126 4.340 0.000 0.000 0.266 141 L C -0.121 176.951 176.870 0.336 0.000 0.965 141 L CA -0.771 54.280 54.840 0.352 0.000 0.833 141 L CB 1.551 43.861 42.059 0.418 0.000 1.296 141 L HN 0.795 nan 8.230 nan 0.000 0.405 142 K N 4.897 125.400 120.400 0.171 0.000 2.258 142 K HA 0.488 4.808 4.320 0.000 0.000 0.284 142 K C -0.961 175.563 176.600 -0.127 0.000 1.051 142 K CA -0.521 55.641 56.287 -0.209 0.000 0.923 142 K CB 0.815 33.121 32.500 -0.324 0.000 1.046 142 K HN 0.642 nan 8.250 nan 0.000 0.474 143 L N 4.916 126.047 121.223 -0.154 0.000 2.439 143 L HA 0.282 4.622 4.340 0.000 0.000 0.261 143 L C 0.447 177.271 176.870 -0.076 0.000 1.153 143 L CA -0.750 54.057 54.840 -0.056 0.000 0.808 143 L CB 0.530 42.593 42.059 0.006 0.000 1.126 143 L HN 0.570 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 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502