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_A 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 0.002 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 T N -0.600 113.958 114.554 0.008 0.000 2.938 2 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 2 T C -0.804 173.905 174.700 0.016 0.000 1.028 2 T CA -0.552 61.555 62.100 0.013 0.000 1.005 2 T CB 2.128 71.009 68.868 0.022 0.000 1.157 2 T HN 0.323 nan 8.240 nan 0.000 0.550 3 Q N 1.535 121.352 119.800 0.028 0.000 2.425 3 Q HA 0.309 4.649 4.340 -0.000 0.000 0.254 3 Q C -1.077 174.968 176.000 0.074 0.000 1.032 3 Q CA -0.903 54.922 55.803 0.037 0.000 0.798 3 Q CB 0.995 29.754 28.738 0.036 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.137 122.582 120.400 0.074 0.000 2.423 4 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 4 D C -0.160 176.224 176.300 0.141 0.000 1.142 4 D CA 0.216 54.279 54.000 0.106 0.000 0.884 4 D CB 0.691 41.552 40.800 0.102 0.000 1.199 4 D HN 0.560 nan 8.370 nan 0.000 0.438 5 C N 0.903 120.287 119.300 0.141 0.000 3.171 5 C HA 0.787 5.247 4.460 -0.000 0.000 0.336 5 C C -0.754 174.171 174.990 -0.108 0.000 1.198 5 C CA -1.163 57.923 59.018 0.114 0.000 1.319 5 C CB 0.210 28.110 27.740 0.267 0.000 1.682 5 C HN 0.650 nan 8.230 nan 0.000 0.497 6 L N 1.672 122.731 121.223 -0.273 0.000 2.436 6 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 6 L C -0.892 175.621 176.870 -0.596 0.000 0.974 6 L CA -0.021 54.515 54.840 -0.506 0.000 0.826 6 L CB 1.883 43.748 42.059 -0.323 0.000 1.291 6 L HN 0.982 nan 8.230 nan 0.000 0.406 7 Q N 3.409 122.747 119.800 -0.771 0.000 2.375 7 Q HA 0.594 4.934 4.340 -0.000 0.000 0.271 7 Q C -1.923 173.889 176.000 -0.314 0.000 1.074 7 Q CA -0.790 54.728 55.803 -0.474 0.000 0.808 7 Q CB 2.177 30.747 28.738 -0.280 0.000 1.327 7 Q HN 0.561 nan 8.270 nan 0.000 0.441 8 L N 3.365 124.421 121.223 -0.280 0.000 2.333 8 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 8 L C -0.582 176.301 176.870 0.021 0.000 1.010 8 L CA -0.548 54.175 54.840 -0.194 0.000 0.818 8 L CB 1.855 43.601 42.059 -0.522 0.000 1.306 8 L HN 0.688 nan 8.230 nan 0.000 0.430 9 I N 0.857 121.587 120.570 0.267 0.000 2.608 9 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 9 I C -0.027 176.440 176.117 0.584 0.000 1.049 9 I CA -1.057 60.490 61.300 0.412 0.000 1.063 9 I CB 2.144 40.304 38.000 0.268 0.000 1.248 9 I HN 0.690 nan 8.210 nan 0.000 0.424 10 A N 3.153 126.278 122.820 0.508 0.000 2.520 10 A HA 0.046 4.366 4.320 -0.000 0.000 0.245 10 A C -0.184 177.472 177.584 0.120 0.000 1.072 10 A CA 0.162 52.319 52.037 0.201 0.000 0.761 10 A CB -0.145 18.882 19.000 0.045 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.330 122.756 120.400 0.043 0.000 2.468 11 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 11 D C 1.177 177.473 176.300 -0.005 0.000 1.155 11 D CA 0.436 54.459 54.000 0.038 0.000 0.924 11 D CB 0.112 40.934 40.800 0.036 0.000 1.029 11 D HN 0.423 nan 8.370 nan 0.000 0.515 12 S N 2.252 117.958 115.700 0.010 0.000 2.889 12 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 12 S C 0.719 175.317 174.600 -0.004 0.000 0.978 12 S CA 0.148 58.346 58.200 -0.004 0.000 1.010 12 S CB -0.212 62.994 63.200 0.010 0.000 0.799 12 S HN 0.591 nan 8.310 nan 0.000 0.534 13 E N 0.723 120.921 120.200 -0.004 0.000 2.921 13 E HA 0.128 4.478 4.350 -0.000 0.000 0.203 13 E C -0.523 176.072 176.600 -0.008 0.000 0.975 13 E CA -0.065 56.334 56.400 -0.002 0.000 1.225 13 E CB 1.167 30.872 29.700 0.008 0.000 1.048 13 E HN 0.721 nan 8.360 nan 0.000 0.477 14 T N -2.206 112.335 114.554 -0.021 0.000 2.894 14 T HA 0.477 4.827 4.350 -0.000 0.000 0.309 14 T C -3.020 171.657 174.700 -0.039 0.000 1.208 14 T CA -2.082 60.003 62.100 -0.025 0.000 1.016 14 T CB 1.841 70.694 68.868 -0.025 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 0.238 177.507 177.300 -0.051 0.000 1.209 15 P CA -0.199 62.880 63.100 -0.036 0.000 0.776 15 P CB 0.168 31.854 31.700 -0.023 0.000 0.876 16 T N 0.912 115.432 114.554 -0.057 0.000 2.769 16 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 16 T C 0.568 175.254 174.700 -0.022 0.000 0.931 16 T CA -0.563 61.494 62.100 -0.071 0.000 1.139 16 T CB -0.667 68.153 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.774 123.340 120.570 -0.007 0.000 2.826 17 I HA -0.004 4.166 4.170 -0.000 0.000 0.295 17 I C 0.754 176.952 176.117 0.135 0.000 1.213 17 I CA 0.311 61.636 61.300 0.042 0.000 1.436 17 I CB 0.211 38.222 38.000 0.020 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.719 126.578 119.800 0.098 0.000 2.312 18 Q HA 0.599 4.939 4.340 -0.000 0.000 0.263 18 Q C -0.885 175.189 176.000 0.124 0.000 0.995 18 Q CA -0.644 55.238 55.803 0.133 0.000 0.853 18 Q CB 1.807 30.587 28.738 0.071 0.000 1.300 18 Q HN 0.508 nan 8.270 nan 0.000 0.448 19 K N 1.185 121.705 120.400 0.201 0.000 2.592 19 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 19 K C -0.472 176.219 176.600 0.150 0.000 0.937 19 K CA 0.172 56.532 56.287 0.123 0.000 0.874 19 K CB 0.817 33.326 32.500 0.014 0.000 1.339 19 K HN 0.691 nan 8.250 nan 0.000 0.425 20 G N 3.176 111.998 108.800 0.036 0.000 2.356 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.296 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.296 20 G C 0.176 175.061 174.900 -0.024 0.000 1.022 20 G CA 1.418 46.490 45.100 -0.046 0.000 0.961 20 G HN 2.077 nan 8.290 nan 0.000 0.510 21 S N -3.530 112.216 115.700 0.077 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.112 174.913 174.600 0.334 0.000 1.059 21 S CA 1.643 59.926 58.200 0.139 0.000 1.060 21 S CB -2.039 61.216 63.200 0.092 0.000 0.908 21 S HN 1.688 nan 8.310 nan 0.000 0.475 22 Y N 0.366 120.696 120.300 0.049 0.000 2.499 22 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 22 Y C 0.608 176.468 175.900 -0.066 0.000 0.987 22 Y CA -1.308 56.761 58.100 -0.053 0.000 1.044 22 Y CB 2.320 40.761 38.460 -0.030 0.000 1.245 22 Y HN 0.320 nan 8.280 nan 0.000 0.461 23 T N 4.082 118.532 114.554 -0.173 0.000 2.794 23 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 23 T C -1.074 173.399 174.700 -0.379 0.000 0.987 23 T CA -0.409 61.614 62.100 -0.129 0.000 0.993 23 T CB 0.202 68.999 68.868 -0.119 0.000 0.939 23 T HN 0.188 nan 8.240 nan 0.000 0.449 24 F N 1.620 121.515 119.950 -0.092 0.000 2.449 24 F HA 0.436 4.963 4.527 0.000 0.000 0.342 24 F C 0.236 175.853 175.800 -0.305 0.000 1.127 24 F CA -1.202 56.703 58.000 -0.159 0.000 0.975 24 F CB 1.217 40.160 39.000 -0.095 0.000 1.146 24 F HN 0.225 nan 8.300 nan 0.000 0.444 25 V N 5.109 124.796 119.914 -0.379 0.000 2.585 25 V HA 0.092 4.212 4.120 -0.000 0.000 0.296 25 V C -2.090 173.452 176.094 -0.920 0.000 1.035 25 V CA -1.292 60.566 62.300 -0.737 0.000 1.084 25 V CB 0.406 31.492 31.823 -1.229 0.000 0.953 25 V HN 0.478 nan 8.190 nan 0.000 0.483 26 P HA 0.160 nan 4.420 nan 0.000 0.280 26 P C -0.770 176.310 177.300 -0.366 0.000 1.300 26 P CA -0.125 62.752 63.100 -0.370 0.000 0.785 26 P CB 0.233 31.821 31.700 -0.187 0.000 0.874 27 W N 4.009 125.332 121.300 0.039 0.000 2.253 27 W HA 0.549 5.209 4.660 -0.000 0.000 0.348 27 W C -0.194 176.351 176.519 0.043 0.000 1.229 27 W CA -0.725 56.651 57.345 0.051 0.000 1.335 27 W CB 0.673 30.179 29.460 0.078 0.000 1.165 27 W HN 0.140 nan 8.180 nan 0.000 0.631 28 L N 2.361 123.822 121.223 0.396 0.000 2.543 28 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 28 L C -1.070 175.903 176.870 0.171 0.000 0.945 28 L CA -0.954 54.016 54.840 0.217 0.000 0.869 28 L CB 1.381 43.542 42.059 0.171 0.000 1.294 28 L HN 0.323 nan 8.230 nan 0.000 0.405 29 L N 2.963 124.248 121.223 0.104 0.000 2.601 29 L HA 0.147 4.487 4.340 -0.000 0.000 0.277 29 L C 1.156 178.068 176.870 0.070 0.000 1.219 29 L CA 1.301 56.169 54.840 0.048 0.000 0.915 29 L CB 0.942 43.018 42.059 0.028 0.000 1.160 29 L HN 0.874 nan 8.230 nan 0.000 0.494 30 S N 5.000 120.729 115.700 0.048 0.000 2.371 30 S HA 0.257 4.727 4.470 -0.000 0.000 0.219 30 S C 0.024 174.756 174.600 0.220 0.000 1.040 30 S CA 0.542 58.821 58.200 0.132 0.000 0.958 30 S CB -0.019 63.270 63.200 0.149 0.000 0.860 30 S HN 0.691 nan 8.310 nan 0.000 0.487 31 F N 0.054 120.013 119.950 0.016 0.000 2.725 31 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 31 F C -1.361 174.442 175.800 0.006 0.000 1.132 31 F CA -1.155 56.852 58.000 0.012 0.000 0.957 31 F CB 1.080 40.087 39.000 0.012 0.000 1.286 31 F HN -0.004 nan 8.300 nan 0.000 0.440 32 K N 3.236 123.668 120.400 0.054 0.000 2.507 32 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 32 K C -1.824 174.871 176.600 0.158 0.000 0.943 32 K CA -0.807 55.442 56.287 -0.064 0.000 0.794 32 K CB 2.094 34.564 32.500 -0.050 0.000 1.188 32 K HN 1.031 nan 8.250 nan 0.000 0.428 33 R N 3.121 123.719 120.500 0.163 0.000 2.476 33 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 33 R C -0.417 175.953 176.300 0.116 0.000 0.965 33 R CA 0.398 56.618 56.100 0.201 0.000 0.867 33 R CB 1.477 31.974 30.300 0.329 0.000 1.176 33 R HN 0.924 nan 8.270 nan 0.000 0.447 34 G N 1.528 110.379 108.800 0.085 0.000 2.627 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.214 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.214 34 G C 0.131 175.060 174.900 0.049 0.000 1.331 34 G CA -0.052 45.086 45.100 0.064 0.000 0.891 34 G HN 0.832 nan 8.290 nan 0.000 0.539 35 S N -1.661 114.068 115.700 0.048 0.000 2.549 35 S HA 0.544 5.014 4.470 -0.000 0.000 0.225 35 S C 2.314 176.942 174.600 0.047 0.000 1.039 35 S CA 1.259 59.482 58.200 0.039 0.000 0.942 35 S CB 0.530 63.750 63.200 0.035 0.000 0.881 35 S HN 2.202 nan 8.310 nan 0.000 0.503 36 A N 1.336 124.203 122.820 0.079 0.000 2.125 36 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 36 A C 0.718 178.358 177.584 0.093 0.000 1.156 36 A CA 0.718 52.831 52.037 0.128 0.000 0.671 36 A CB -0.453 18.681 19.000 0.223 0.000 0.794 36 A HN 0.576 nan 8.150 nan 0.000 0.459 37 L N -1.443 119.800 121.223 0.034 0.000 2.388 37 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 37 L C -0.544 176.285 176.870 -0.069 0.000 0.998 37 L CA -0.586 54.223 54.840 -0.052 0.000 0.817 37 L CB 2.306 44.317 42.059 -0.081 0.000 1.338 37 L HN 0.177 nan 8.230 nan 0.000 0.414 38 E N 0.324 120.467 120.200 -0.095 0.000 2.433 38 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 38 E C -1.585 174.963 176.600 -0.087 0.000 0.976 38 E CA -0.906 55.448 56.400 -0.076 0.000 0.793 38 E CB 2.705 32.376 29.700 -0.048 0.000 1.311 38 E HN 0.500 nan 8.360 nan 0.000 0.460 39 E N 1.317 121.481 120.200 -0.060 0.000 2.277 39 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 39 E C -0.640 175.951 176.600 -0.016 0.000 1.022 39 E CA -0.519 55.858 56.400 -0.038 0.000 0.853 39 E CB 1.446 31.139 29.700 -0.012 0.000 1.086 39 E HN 0.109 nan 8.360 nan 0.000 0.397 40 K N 2.651 123.053 120.400 0.003 0.000 2.707 40 K HA 0.050 4.370 4.320 -0.000 0.000 0.283 40 K C -1.306 175.307 176.600 0.021 0.000 1.105 40 K CA -0.253 56.036 56.287 0.004 0.000 1.018 40 K CB 0.529 33.020 32.500 -0.014 0.000 1.315 40 K HN 0.650 nan 8.250 nan 0.000 0.495 41 E N 3.105 123.320 120.200 0.024 0.000 2.210 41 E HA -0.342 4.008 4.350 -0.000 0.000 0.201 41 E C -0.339 176.294 176.600 0.054 0.000 1.339 41 E CA 0.819 57.232 56.400 0.022 0.000 0.699 41 E CB -1.291 28.405 29.700 -0.006 0.000 1.126 41 E HN 0.931 nan 8.360 nan 0.000 0.355 42 N N -0.486 118.283 118.700 0.116 0.000 2.741 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 42 N C -0.706 174.996 175.510 0.320 0.000 1.112 42 N CA 1.710 54.906 53.050 0.244 0.000 0.750 42 N CB -0.123 38.458 38.487 0.157 0.000 1.119 42 N HN 0.377 nan 8.380 nan 0.000 0.561 43 K N 0.167 120.678 120.400 0.185 0.000 2.444 43 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 43 K C -0.382 176.251 176.600 0.056 0.000 0.993 43 K CA -0.686 55.701 56.287 0.167 0.000 0.847 43 K CB 1.715 34.276 32.500 0.101 0.000 1.340 43 K HN 0.012 nan 8.250 nan 0.000 0.446 44 I N 2.695 123.266 120.570 0.001 0.000 2.315 44 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 44 I C -0.676 175.358 176.117 -0.140 0.000 1.006 44 I CA -0.848 60.365 61.300 -0.146 0.000 1.265 44 I CB 0.900 38.698 38.000 -0.337 0.000 1.387 44 I HN 0.263 nan 8.210 nan 0.000 0.475 45 L N 8.437 129.582 121.223 -0.130 0.000 2.275 45 L HA 0.419 4.759 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 -0.251 54.515 54.840 -0.123 0.000 0.805 45 L CB 1.495 43.507 42.059 -0.079 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.563 126.362 119.914 -0.193 0.000 2.432 46 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 46 V C 0.878 176.911 176.094 -0.102 0.000 1.046 46 V CA -0.410 61.757 62.300 -0.222 0.000 0.945 46 V CB 0.753 32.387 31.823 -0.314 0.000 0.992 46 V HN 0.743 nan 8.190 nan 0.000 0.471 47 K N 2.889 123.265 120.400 -0.039 0.000 2.353 47 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 47 K C 0.229 176.854 176.600 0.042 0.000 1.031 47 K CA 0.285 56.572 56.287 -0.000 0.000 1.079 47 K CB 0.680 33.184 32.500 0.007 0.000 0.857 47 K HN 0.712 nan 8.250 nan 0.000 0.535 48 E N 0.704 120.963 120.200 0.100 0.000 2.291 48 E HA 0.084 4.434 4.350 -0.000 0.000 0.276 48 E C -0.911 175.815 176.600 0.209 0.000 0.896 48 E CA -0.387 56.092 56.400 0.130 0.000 0.774 48 E CB 1.996 31.777 29.700 0.135 0.000 1.227 48 E HN 0.024 nan 8.360 nan 0.000 0.413 49 T N 0.304 114.938 114.554 0.133 0.000 2.926 49 T HA 0.653 5.003 4.350 -0.000 0.000 0.307 49 T C 0.569 175.361 174.700 0.153 0.000 1.059 49 T CA 0.446 62.636 62.100 0.149 0.000 1.122 49 T CB 1.144 70.053 68.868 0.067 0.000 0.972 49 T HN 0.681 nan 8.240 nan 0.000 0.545 50 G N 1.069 109.966 108.800 0.161 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 -2.102 172.693 174.900 -0.174 0.000 1.281 50 G CA -1.074 44.005 45.100 -0.035 0.000 0.877 50 G HN 0.703 nan 8.290 nan 0.000 0.494 51 Y N -0.051 120.133 120.300 -0.194 0.000 2.328 51 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 51 Y C -0.222 175.530 175.900 -0.247 0.000 1.008 51 Y CA -0.221 57.845 58.100 -0.056 0.000 1.129 51 Y CB 1.400 39.853 38.460 -0.012 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 3.116 123.175 119.950 0.181 0.000 2.546 52 F HA 0.400 4.927 4.527 -0.000 0.000 0.320 52 F C -0.740 175.220 175.800 0.267 0.000 1.076 52 F CA -1.430 56.680 58.000 0.183 0.000 0.928 52 F CB 1.267 40.313 39.000 0.076 0.000 1.189 52 F HN 0.272 nan 8.300 nan 0.000 0.465 53 F N 4.225 124.361 119.950 0.310 0.000 2.405 53 F HA 0.718 5.245 4.527 -0.000 0.000 0.355 53 F C -0.920 175.049 175.800 0.281 0.000 1.121 53 F CA -1.148 57.006 58.000 0.257 0.000 1.112 53 F CB 0.364 39.487 39.000 0.204 0.000 1.126 53 F HN 0.265 nan 8.300 nan 0.000 0.481 54 I N 8.170 128.535 120.570 -0.341 0.000 2.465 54 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 54 I C -1.096 174.733 176.117 -0.479 0.000 1.014 54 I CA -0.939 60.186 61.300 -0.292 0.000 1.093 54 I CB 1.517 39.548 38.000 0.052 0.000 1.267 54 I HN 0.642 nan 8.210 nan 0.000 0.431 55 Y N 3.291 123.346 120.300 -0.409 0.000 2.665 55 Y HA 1.007 5.557 4.550 -0.000 0.000 0.336 55 Y C -0.166 175.719 175.900 -0.025 0.000 1.085 55 Y CA -1.443 56.451 58.100 -0.344 0.000 1.096 55 Y CB 1.940 40.279 38.460 -0.202 0.000 1.301 55 Y HN 0.627 nan 8.280 nan 0.000 0.493 56 G N 0.731 109.538 108.800 0.012 0.000 2.503 56 G HA2 0.425 4.385 3.960 -0.000 0.000 0.305 56 G HA3 0.425 4.385 3.960 -0.000 0.000 0.305 56 G C -2.643 172.208 174.900 -0.081 0.000 1.575 56 G CA -0.957 44.195 45.100 0.086 0.000 0.890 56 G HN 0.878 nan 8.290 nan 0.000 0.612 57 Q N 0.385 119.962 119.800 -0.371 0.000 2.397 57 Q HA 0.789 5.129 4.340 -0.000 0.000 0.275 57 Q C -1.711 173.936 176.000 -0.589 0.000 1.090 57 Q CA -0.834 54.711 55.803 -0.431 0.000 0.809 57 Q CB 3.002 31.394 28.738 -0.577 0.000 1.362 57 Q HN 0.586 nan 8.270 nan 0.000 0.431 58 V N 3.421 123.024 119.914 -0.519 0.000 2.888 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 58 V C -0.924 174.774 176.094 -0.660 0.000 1.114 58 V CA -0.823 61.080 62.300 -0.662 0.000 0.940 58 V CB 2.070 33.320 31.823 -0.956 0.000 1.021 58 V HN 0.807 nan 8.190 nan 0.000 0.426 59 L N 4.821 125.719 121.223 -0.543 0.000 2.262 59 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 59 L C -1.294 175.307 176.870 -0.448 0.000 1.035 59 L CA -0.415 54.201 54.840 -0.372 0.000 0.820 59 L CB 0.655 42.611 42.059 -0.172 0.000 1.204 59 L HN 0.646 nan 8.230 nan 0.000 0.424 60 Y N 2.386 122.664 120.300 -0.037 0.000 2.327 60 Y HA 0.170 4.720 4.550 0.000 0.000 0.336 60 Y C 1.389 177.270 175.900 -0.032 0.000 1.035 60 Y CA -0.458 57.616 58.100 -0.044 0.000 1.165 60 Y CB 1.418 39.851 38.460 -0.045 0.000 1.181 60 Y HN 0.584 nan 8.280 nan 0.000 0.494 61 T N -2.385 112.230 114.554 0.103 0.000 3.200 61 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 61 T C -0.189 174.542 174.700 0.052 0.000 1.009 61 T CA -0.499 61.634 62.100 0.056 0.000 0.907 61 T CB -0.028 68.852 68.868 0.019 0.000 1.120 61 T HN 0.488 nan 8.240 nan 0.000 0.534 62 D N 2.542 122.986 120.400 0.073 0.000 2.264 62 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 62 D C 0.637 176.949 176.300 0.019 0.000 1.070 62 D CA -0.368 53.654 54.000 0.036 0.000 0.912 62 D CB 1.496 42.311 40.800 0.026 0.000 1.193 62 D HN 0.495 nan 8.370 nan 0.000 0.427 63 K N -0.172 120.237 120.400 0.015 0.000 2.498 63 K HA 0.106 4.426 4.320 -0.000 0.000 0.207 63 K C 0.339 176.957 176.600 0.031 0.000 1.033 63 K CA -0.415 55.884 56.287 0.020 0.000 1.138 63 K CB -0.176 32.340 32.500 0.026 0.000 0.860 63 K HN 0.195 nan 8.250 nan 0.000 0.490 64 T N -0.436 114.124 114.554 0.009 0.000 4.309 64 T HA -0.012 4.338 4.350 -0.000 0.000 0.242 64 T C 0.673 175.413 174.700 0.066 0.000 1.142 64 T CA -0.304 61.832 62.100 0.060 0.000 1.042 64 T CB -1.160 67.729 68.868 0.035 0.000 1.366 64 T HN 0.545 nan 8.240 nan 0.000 0.942 65 Y N -0.528 119.749 120.300 -0.039 0.000 4.053 65 Y HA -0.424 4.126 4.550 0.000 0.000 0.361 65 Y C 0.026 175.890 175.900 -0.060 0.000 1.000 65 Y CA 1.158 59.233 58.100 -0.041 0.000 2.443 65 Y CB -1.743 36.697 38.460 -0.033 0.000 1.032 65 Y HN 1.041 nan 8.280 nan 0.000 0.520 66 A N 1.055 123.338 122.820 -0.895 0.000 2.500 66 A HA 0.684 5.004 4.320 -0.000 0.000 0.288 66 A C -0.633 176.583 177.584 -0.614 0.000 1.045 66 A CA -0.479 51.061 52.037 -0.829 0.000 0.830 66 A CB 0.803 19.065 19.000 -1.231 0.000 1.337 66 A HN 0.270 nan 8.150 nan 0.000 0.400 67 M N 1.000 120.269 119.600 -0.551 0.000 2.761 67 M HA 0.899 5.379 4.480 -0.000 0.000 0.305 67 M C 0.451 176.259 176.300 -0.819 0.000 1.235 67 M CA -0.131 54.721 55.300 -0.747 0.000 0.850 67 M CB 1.822 33.800 32.600 -1.037 0.000 1.744 67 M HN 1.554 nan 8.290 nan 0.000 0.480 68 G N 0.202 108.474 108.800 -0.880 0.000 2.316 68 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 68 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 68 G C -1.829 173.030 174.900 -0.068 0.000 1.399 68 G CA -0.777 44.080 45.100 -0.405 0.000 0.833 68 G HN 1.022 nan 8.290 nan 0.000 0.565 69 H N -1.427 117.620 119.070 -0.039 0.000 2.949 69 H HA 0.827 5.383 4.556 -0.000 0.000 0.356 69 H C -1.329 173.936 175.328 -0.106 0.000 1.212 69 H CA -1.085 54.911 56.048 -0.086 0.000 1.136 69 H CB 1.656 31.397 29.762 -0.035 0.000 1.869 69 H HN 0.564 nan 8.280 nan 0.000 0.556 70 L N 1.282 122.474 121.223 -0.051 0.000 2.381 70 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 70 L C -0.298 176.567 176.870 -0.009 0.000 0.997 70 L CA -0.921 53.877 54.840 -0.069 0.000 0.818 70 L CB 2.455 44.460 42.059 -0.090 0.000 1.310 70 L HN 0.443 nan 8.230 nan 0.000 0.416 71 I N 2.472 123.056 120.570 0.022 0.000 2.359 71 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 71 I C -0.371 175.743 176.117 -0.006 0.000 1.018 71 I CA -0.246 61.097 61.300 0.072 0.000 1.173 71 I CB 1.364 39.509 38.000 0.241 0.000 1.326 71 I HN 0.637 nan 8.210 nan 0.000 0.462 72 Q N 6.011 125.830 119.800 0.031 0.000 2.297 72 Q HA 0.604 4.944 4.340 -0.000 0.000 0.268 72 Q C -0.549 175.456 176.000 0.009 0.000 1.045 72 Q CA -0.996 54.811 55.803 0.006 0.000 0.861 72 Q CB 2.958 31.726 28.738 0.050 0.000 1.344 72 Q HN 0.477 nan 8.270 nan 0.000 0.452 73 R N 1.110 121.591 120.500 -0.032 0.000 2.534 73 R HA 0.331 4.671 4.340 -0.000 0.000 0.301 73 R C -1.217 175.065 176.300 -0.030 0.000 0.961 73 R CA -0.562 55.511 56.100 -0.045 0.000 0.871 73 R CB 1.095 31.344 30.300 -0.085 0.000 1.170 73 R HN 0.509 nan 8.270 nan 0.000 0.446 74 K N 4.138 124.518 120.400 -0.032 0.000 2.347 74 K HA 0.225 4.545 4.320 -0.000 0.000 0.262 74 K C -0.609 175.961 176.600 -0.050 0.000 1.052 74 K CA -0.478 55.791 56.287 -0.029 0.000 0.946 74 K CB 1.588 34.074 32.500 -0.022 0.000 1.220 74 K HN 0.362 nan 8.250 nan 0.000 0.450 75 K N 1.524 121.900 120.400 -0.040 0.000 2.489 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 75 K C 1.119 177.679 176.600 -0.067 0.000 1.000 75 K CA -0.275 55.984 56.287 -0.047 0.000 1.012 75 K CB 0.809 33.308 32.500 -0.002 0.000 0.903 75 K HN 0.248 nan 8.250 nan 0.000 0.485 76 V N 1.959 121.790 119.914 -0.138 0.000 2.407 76 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 76 V C 0.726 176.793 176.094 -0.044 0.000 1.041 76 V CA 1.199 63.396 62.300 -0.171 0.000 1.040 76 V CB -0.561 31.029 31.823 -0.388 0.000 0.671 76 V HN 0.639 nan 8.190 nan 0.000 0.455 77 H N -1.280 117.748 119.070 -0.070 0.000 2.479 77 H HA 0.646 5.202 4.556 -0.000 0.000 0.335 77 H C 0.392 175.620 175.328 -0.167 0.000 1.142 77 H CA -0.645 55.301 56.048 -0.170 0.000 1.234 77 H CB 2.198 31.892 29.762 -0.114 0.000 1.503 77 H HN -0.103 nan 8.280 nan 0.000 0.510 78 V N 0.744 120.513 119.914 -0.242 0.000 3.264 78 V HA 0.189 4.309 4.120 -0.000 0.000 0.217 78 V C -0.575 175.528 176.094 0.014 0.000 1.236 78 V CA -0.065 62.179 62.300 -0.093 0.000 1.287 78 V CB -0.117 31.667 31.823 -0.066 0.000 1.241 78 V HN 0.804 nan 8.190 nan 0.000 0.518 79 F N -0.199 119.760 119.950 0.016 0.000 2.144 79 F HA 0.195 4.722 4.527 -0.000 0.000 0.510 79 F C 1.196 176.999 175.800 0.005 0.000 1.277 79 F CA 0.483 58.486 58.000 0.006 0.000 1.638 79 F CB -1.581 37.424 39.000 0.008 0.000 2.620 79 F HN 0.706 nan 8.300 nan 0.000 0.724 80 G N 2.818 111.718 108.800 0.166 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 0.447 175.387 174.900 0.066 0.000 1.295 80 G CA 0.846 46.005 45.100 0.098 0.000 0.999 80 G HN 1.648 nan 8.290 nan 0.000 0.548 81 D N 1.498 121.932 120.400 0.058 0.000 2.460 81 D HA 0.206 4.846 4.640 -0.000 0.000 0.229 81 D C 0.551 176.877 176.300 0.044 0.000 1.170 81 D CA 0.202 54.227 54.000 0.040 0.000 0.827 81 D CB -0.266 40.552 40.800 0.029 0.000 0.973 81 D HN 0.652 nan 8.370 nan 0.000 0.496 82 E N 0.104 120.343 120.200 0.065 0.000 2.390 82 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 82 E C -0.387 176.238 176.600 0.041 0.000 1.076 82 E CA -0.570 55.869 56.400 0.064 0.000 0.905 82 E CB 1.157 30.921 29.700 0.106 0.000 0.984 82 E HN 0.144 nan 8.360 nan 0.000 0.427 83 L N 1.818 123.059 121.223 0.031 0.000 2.292 83 L HA 0.043 4.383 4.340 -0.000 0.000 0.284 83 L C 1.300 178.181 176.870 0.017 0.000 1.065 83 L CA 0.321 55.171 54.840 0.018 0.000 0.806 83 L CB 1.387 43.453 42.059 0.013 0.000 1.175 83 L HN 0.506 nan 8.230 nan 0.000 0.431 84 S N 2.468 118.173 115.700 0.009 0.000 2.607 84 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 84 S C 0.477 175.076 174.600 -0.001 0.000 0.969 84 S CA 0.035 58.237 58.200 0.004 0.000 0.927 84 S CB 0.033 63.229 63.200 -0.006 0.000 0.772 84 S HN 0.404 nan 8.310 nan 0.000 0.533 85 L N 2.818 124.042 121.223 0.002 0.000 2.318 85 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 85 L C -1.266 175.604 176.870 -0.000 0.000 1.008 85 L CA -0.458 54.385 54.840 0.004 0.000 0.846 85 L CB 1.354 43.422 42.059 0.015 0.000 1.220 85 L HN 0.033 nan 8.230 nan 0.000 0.423 86 V N 3.403 123.308 119.914 -0.016 0.000 2.483 86 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 86 V C 0.461 176.521 176.094 -0.057 0.000 1.035 86 V CA -0.566 61.714 62.300 -0.034 0.000 0.896 86 V CB 2.060 33.854 31.823 -0.048 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.024 119.540 114.554 -0.064 0.000 2.756 87 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 87 T C -0.845 173.748 174.700 -0.178 0.000 0.985 87 T CA -0.554 61.491 62.100 -0.091 0.000 0.955 87 T CB 0.408 69.251 68.868 -0.042 0.000 0.930 87 T HN 0.198 nan 8.240 nan 0.000 0.451 88 L N 6.078 127.096 121.223 -0.341 0.000 2.343 88 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 88 L C 0.975 177.459 176.870 -0.643 0.000 1.056 88 L CA -0.496 53.915 54.840 -0.716 0.000 0.804 88 L CB -0.356 40.916 42.059 -1.311 0.000 1.203 88 L HN 0.972 nan 8.230 nan 0.000 0.440 89 F N -0.863 119.078 119.950 -0.014 0.000 2.507 89 F HA -0.382 4.145 4.527 -0.000 0.000 0.745 89 F C 0.955 176.710 175.800 -0.074 0.000 0.517 89 F CA 0.840 58.816 58.000 -0.040 0.000 0.793 89 F CB -0.954 38.015 39.000 -0.052 0.000 1.733 89 F HN 0.739 nan 8.300 nan 0.000 0.275 90 R N 0.795 121.356 120.500 0.102 0.000 1.200 90 R HA -0.093 4.247 4.340 -0.000 0.000 0.419 90 R C -1.195 175.032 176.300 -0.122 0.000 1.345 90 R CA 0.572 56.626 56.100 -0.077 0.000 1.193 90 R CB -1.529 28.731 30.300 -0.066 0.000 3.456 90 R HN 1.309 nan 8.270 nan 0.000 0.497 91 C N 3.671 122.813 119.300 -0.263 0.000 2.913 91 C HA 1.003 5.463 4.460 -0.000 0.000 0.322 91 C C 0.191 175.064 174.990 -0.195 0.000 1.292 91 C CA -1.051 57.848 59.018 -0.199 0.000 1.649 91 C CB 1.325 28.947 27.740 -0.197 0.000 2.139 91 C HN 0.743 nan 8.230 nan 0.000 0.475 92 I N 0.699 121.188 120.570 -0.134 0.000 2.865 92 I HA 0.539 4.709 4.170 -0.000 0.000 0.302 92 I C -1.027 175.017 176.117 -0.123 0.000 1.140 92 I CA -0.385 60.816 61.300 -0.164 0.000 1.021 92 I CB 2.113 40.025 38.000 -0.147 0.000 1.233 92 I HN 0.649 nan 8.210 nan 0.000 0.427 93 Q N 3.426 123.119 119.800 -0.177 0.000 2.280 93 Q HA 0.335 4.675 4.340 -0.000 0.000 0.259 93 Q C -1.463 174.444 176.000 -0.155 0.000 0.964 93 Q CA -0.729 55.008 55.803 -0.109 0.000 0.844 93 Q CB 2.610 31.332 28.738 -0.027 0.000 1.334 93 Q HN 0.544 nan 8.270 nan 0.000 0.423 94 N N 2.311 120.953 118.700 -0.097 0.000 2.441 94 N HA 0.195 4.935 4.740 -0.000 0.000 0.251 94 N C -0.201 175.271 175.510 -0.062 0.000 1.242 94 N CA 0.457 53.455 53.050 -0.086 0.000 0.898 94 N CB 0.589 39.072 38.487 -0.007 0.000 1.100 94 N HN 0.407 nan 8.380 nan 0.000 0.443 95 M N 1.838 121.402 119.600 -0.059 0.000 2.578 95 M HA 0.504 4.984 4.480 -0.000 0.000 0.321 95 M C -1.965 174.348 176.300 0.022 0.000 1.182 95 M CA -2.164 53.124 55.300 -0.021 0.000 0.965 95 M CB 0.767 33.340 32.600 -0.045 0.000 1.694 95 M HN 0.237 nan 8.290 nan 0.000 0.461 96 P HA 0.319 nan 4.420 nan 0.000 0.307 96 P C 0.049 177.370 177.300 0.034 0.000 1.306 96 P CA -0.234 62.885 63.100 0.031 0.000 0.742 96 P CB 0.974 32.690 31.700 0.027 0.000 1.349 97 E N -1.678 118.540 120.200 0.030 0.000 2.453 97 E HA -0.018 4.332 4.350 -0.000 0.000 0.211 97 E C 1.224 177.838 176.600 0.023 0.000 0.897 97 E CA 0.440 56.857 56.400 0.029 0.000 1.063 97 E CB 0.071 29.787 29.700 0.026 0.000 1.080 97 E HN 0.536 nan 8.360 nan 0.000 0.512 98 T N -1.303 113.264 114.554 0.021 0.000 2.967 98 T HA 0.155 4.505 4.350 -0.000 0.000 0.238 98 T C 0.921 175.632 174.700 0.018 0.000 1.024 98 T CA 0.083 62.193 62.100 0.018 0.000 1.234 98 T CB -0.112 68.765 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.818 124.053 121.223 0.019 0.000 2.599 99 L HA 0.448 4.788 4.340 -0.000 0.000 0.241 99 L C -2.713 174.172 176.870 0.024 0.000 1.207 99 L CA -2.121 52.730 54.840 0.020 0.000 0.987 99 L CB 0.794 42.863 42.059 0.018 0.000 1.318 99 L HN 0.127 nan 8.230 nan 0.000 0.458 100 P HA -0.054 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 0.035 0.000 0.762 100 P CB 0.248 31.970 31.700 0.036 0.000 0.764 101 N N 3.299 122.027 118.700 0.047 0.000 2.976 101 N HA 0.078 4.818 4.740 -0.000 0.000 0.220 101 N C -0.325 175.219 175.510 0.058 0.000 1.428 101 N CA -0.300 52.777 53.050 0.045 0.000 0.748 101 N CB 0.541 39.047 38.487 0.031 0.000 1.484 101 N HN 0.235 nan 8.380 nan 0.000 0.578 102 N N 0.209 118.963 118.700 0.090 0.000 2.612 102 N HA 0.001 4.741 4.740 -0.000 0.000 0.224 102 N C -0.077 175.497 175.510 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 38.857 38.487 0.134 0.000 1.449 102 N HN 0.514 nan 8.380 nan 0.000 0.442 103 S N 0.180 115.932 115.700 0.087 0.000 3.223 103 S HA -0.212 4.258 4.470 -0.000 0.000 0.856 103 S C -0.613 174.061 174.600 0.123 0.000 1.073 103 S CA 0.072 58.280 58.200 0.014 0.000 1.177 103 S CB -1.424 61.780 63.200 0.008 0.000 0.847 103 S HN 0.465 nan 8.310 nan 0.000 0.266 104 C N 7.041 126.433 119.300 0.154 0.000 2.642 104 C HA 0.686 5.146 4.460 -0.000 0.000 0.344 104 C C -0.776 174.382 174.990 0.280 0.000 1.110 104 C CA -0.527 58.633 59.018 0.238 0.000 1.298 104 C CB 0.817 28.735 27.740 0.298 0.000 1.827 104 C HN 1.118 nan 8.230 nan 0.000 0.467 105 Y N 3.980 124.351 120.300 0.118 0.000 2.420 105 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 105 Y C 0.017 175.983 175.900 0.110 0.000 1.094 105 Y CA 0.248 58.425 58.100 0.130 0.000 1.126 105 Y CB 1.583 40.125 38.460 0.136 0.000 1.217 105 Y HN 0.745 nan 8.280 nan 0.000 0.462 106 S N 3.279 118.679 115.700 -0.500 0.000 2.535 106 S HA 0.877 5.347 4.470 -0.000 0.000 0.272 106 S C -1.782 172.465 174.600 -0.589 0.000 1.149 106 S CA 0.013 58.013 58.200 -0.334 0.000 0.888 106 S CB 0.897 63.995 63.200 -0.169 0.000 1.110 106 S HN 1.263 nan 8.310 nan 0.000 0.463 107 A N 1.845 124.374 122.820 -0.485 0.000 2.610 107 A HA 1.023 5.343 4.320 -0.000 0.000 0.291 107 A C -0.099 176.929 177.584 -0.926 0.000 1.086 107 A CA -0.167 51.468 52.037 -0.670 0.000 0.677 107 A CB 1.049 19.799 19.000 -0.416 0.000 1.278 107 A HN 1.772 nan 8.150 nan 0.000 0.414 108 G N -0.878 107.187 108.800 -1.224 0.000 2.495 108 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 108 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 108 G C -1.708 173.161 174.900 -0.052 0.000 1.397 108 G CA -0.532 44.069 45.100 -0.831 0.000 0.790 108 G HN 0.807 nan 8.290 nan 0.000 0.486 109 I N 0.516 121.280 120.570 0.324 0.000 2.493 109 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 109 I C 0.345 176.740 176.117 0.464 0.000 0.998 109 I CA -0.743 60.816 61.300 0.433 0.000 1.137 109 I CB 1.992 40.217 38.000 0.376 0.000 1.310 109 I HN 0.813 nan 8.210 nan 0.000 0.445 110 A N 5.234 128.289 122.820 0.393 0.000 2.587 110 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 110 A C -1.240 176.426 177.584 0.137 0.000 1.087 110 A CA -0.765 51.416 52.037 0.240 0.000 0.692 110 A CB 1.876 20.951 19.000 0.125 0.000 1.291 110 A HN 0.670 nan 8.150 nan 0.000 0.407 111 K N 1.396 121.765 120.400 -0.052 0.000 2.183 111 K HA 0.725 5.045 4.320 -0.000 0.000 0.274 111 K C -1.317 175.213 176.600 -0.116 0.000 1.009 111 K CA -0.301 55.787 56.287 -0.332 0.000 0.888 111 K CB 0.488 32.640 32.500 -0.581 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.539 123.752 121.223 -0.017 0.000 2.309 112 L HA 0.536 4.876 4.340 -0.000 0.000 0.261 112 L C -0.459 176.409 176.870 -0.004 0.000 1.021 112 L CA -1.031 53.785 54.840 -0.041 0.000 0.823 112 L CB 2.202 44.148 42.059 -0.188 0.000 1.366 112 L HN 0.672 nan 8.230 nan 0.000 0.423 113 E N -0.191 119.972 120.200 -0.062 0.000 2.336 113 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 113 E C -1.331 175.217 176.600 -0.087 0.000 0.906 113 E CA -0.983 55.388 56.400 -0.049 0.000 0.781 113 E CB 2.131 31.785 29.700 -0.077 0.000 1.261 113 E HN 0.442 nan 8.360 nan 0.000 0.436 114 E N 0.243 120.411 120.200 -0.054 0.000 2.765 114 E HA -0.040 4.310 4.350 -0.000 0.000 0.256 114 E C 0.675 177.204 176.600 -0.120 0.000 0.935 114 E CA 1.417 57.780 56.400 -0.061 0.000 0.954 114 E CB 0.151 29.835 29.700 -0.026 0.000 0.908 114 E HN 0.859 nan 8.360 nan 0.000 0.500 115 G N 3.773 112.508 108.800 -0.109 0.000 2.234 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G C 0.036 174.857 174.900 -0.130 0.000 0.997 115 G CA -0.035 44.994 45.100 -0.118 0.000 0.623 115 G HN 0.573 nan 8.290 nan 0.000 0.514 116 D N 1.651 121.961 120.400 -0.151 0.000 2.382 116 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 116 D C 0.595 176.814 176.300 -0.135 0.000 1.146 116 D CA 0.554 54.468 54.000 -0.142 0.000 0.897 116 D CB 0.679 41.384 40.800 -0.158 0.000 1.197 116 D HN 0.596 nan 8.370 nan 0.000 0.432 117 E N 0.520 120.660 120.200 -0.101 0.000 2.266 117 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 117 E C -0.572 175.999 176.600 -0.048 0.000 0.879 117 E CA -0.714 55.640 56.400 -0.076 0.000 0.762 117 E CB 2.098 31.774 29.700 -0.039 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.520 123.725 121.223 -0.031 0.000 2.334 118 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 118 L C -0.262 176.764 176.870 0.259 0.000 1.013 118 L CA -0.634 54.245 54.840 0.066 0.000 0.816 118 L CB 1.508 43.542 42.059 -0.042 0.000 1.278 118 L HN 0.590 nan 8.230 nan 0.000 0.431 119 Q N 2.388 122.381 119.800 0.323 0.000 2.435 119 Q HA 0.525 4.865 4.340 -0.000 0.000 0.282 119 Q C -1.916 174.075 176.000 -0.015 0.000 1.020 119 Q CA -0.957 55.011 55.803 0.275 0.000 0.820 119 Q CB 2.666 31.556 28.738 0.255 0.000 1.436 119 Q HN 0.362 nan 8.270 nan 0.000 0.395 120 L N 1.774 122.832 121.223 -0.274 0.000 2.305 120 L HA 0.871 5.211 4.340 -0.000 0.000 0.284 120 L C -1.399 175.373 176.870 -0.163 0.000 1.013 120 L CA -0.067 54.542 54.840 -0.385 0.000 0.819 120 L CB 0.875 42.536 42.059 -0.663 0.000 1.227 120 L HN 0.949 nan 8.230 nan 0.000 0.417 121 A N 6.312 129.002 122.820 -0.218 0.000 2.386 121 A HA 0.768 5.088 4.320 -0.000 0.000 0.311 121 A C -0.851 176.438 177.584 -0.493 0.000 1.068 121 A CA -0.560 51.167 52.037 -0.516 0.000 0.743 121 A CB 1.193 19.924 19.000 -0.448 0.000 1.258 121 A HN 0.647 nan 8.150 nan 0.000 0.429 122 I N 2.684 122.875 120.570 -0.631 0.000 2.330 122 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 122 I C -2.163 173.533 176.117 -0.702 0.000 1.001 122 I CA -2.068 58.959 61.300 -0.456 0.000 1.193 122 I CB 2.330 40.181 38.000 -0.248 0.000 1.345 122 I HN 0.366 nan 8.210 nan 0.000 0.461 123 P HA 0.165 nan 4.420 nan 0.000 0.238 123 P C -0.549 176.575 177.300 -0.294 0.000 1.714 123 P CA 0.333 62.983 63.100 -0.750 0.000 0.908 123 P CB -0.119 31.302 31.700 -0.464 0.000 1.893 124 R N -0.097 120.273 120.500 -0.216 0.000 2.739 124 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 124 R C 0.834 177.128 176.300 -0.010 0.000 1.010 124 R CA -0.720 55.334 56.100 -0.077 0.000 0.897 124 R CB 1.691 31.932 30.300 -0.099 0.000 1.236 124 R HN 0.060 nan 8.270 nan 0.000 0.466 125 E N 0.787 121.000 120.200 0.022 0.000 2.028 125 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 125 E C -0.140 176.475 176.600 0.024 0.000 0.984 125 E CA 1.264 57.689 56.400 0.042 0.000 0.800 125 E CB 0.131 29.855 29.700 0.040 0.000 0.758 125 E HN 0.356 nan 8.360 nan 0.000 0.448 126 N N -0.343 118.360 118.700 0.006 0.000 2.703 126 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 126 N C -1.393 174.111 175.510 -0.011 0.000 1.851 126 N CA -0.109 52.941 53.050 -0.001 0.000 0.826 126 N CB 1.587 40.077 38.487 0.004 0.000 1.239 126 N HN 0.071 nan 8.380 nan 0.000 0.495 127 A N 0.846 123.652 122.820 -0.023 0.000 2.584 127 A HA -0.018 4.302 4.320 -0.000 0.000 0.239 127 A C 0.308 177.892 177.584 -0.000 0.000 1.043 127 A CA 0.414 52.443 52.037 -0.013 0.000 0.756 127 A CB 0.215 19.205 19.000 -0.016 0.000 0.963 127 A HN 0.302 nan 8.150 nan 0.000 0.511 128 Q N 1.447 121.259 119.800 0.020 0.000 2.369 128 Q HA 0.426 4.766 4.340 -0.000 0.000 0.247 128 Q C -0.834 175.181 176.000 0.026 0.000 1.083 128 Q CA 0.280 56.092 55.803 0.015 0.000 0.905 128 Q CB 0.446 29.196 28.738 0.020 0.000 1.305 128 Q HN 0.582 nan 8.270 nan 0.000 0.465 129 I N 0.322 120.877 120.570 -0.024 0.000 2.846 129 I HA 0.285 4.455 4.170 -0.000 0.000 0.307 129 I C -0.018 176.043 176.117 -0.094 0.000 1.053 129 I CA -0.577 60.673 61.300 -0.084 0.000 1.050 129 I CB 2.214 40.131 38.000 -0.138 0.000 1.239 129 I HN 0.301 nan 8.210 nan 0.000 0.439 130 S N 3.894 119.519 115.700 -0.125 0.000 2.442 130 S HA 0.461 4.931 4.470 -0.000 0.000 0.297 130 S C -0.131 174.412 174.600 -0.095 0.000 1.131 130 S CA -0.395 57.753 58.200 -0.087 0.000 1.092 130 S CB 0.308 63.466 63.200 -0.070 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.471 125.654 121.223 -0.067 0.000 2.851 131 L HA 0.433 4.773 4.340 -0.000 0.000 0.237 131 L C -0.030 176.840 176.870 -0.000 0.000 1.257 131 L CA 0.151 54.956 54.840 -0.058 0.000 1.061 131 L CB -0.338 41.679 42.059 -0.070 0.000 1.372 131 L HN 0.548 nan 8.230 nan 0.000 0.493 132 D N -0.654 119.756 120.400 0.016 0.000 2.255 132 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 132 D C 1.393 177.761 176.300 0.113 0.000 1.078 132 D CA 0.286 54.319 54.000 0.055 0.000 0.896 132 D CB 1.841 42.668 40.800 0.046 0.000 1.194 132 D HN 0.162 nan 8.370 nan 0.000 0.429 133 G N 2.023 110.903 108.800 0.133 0.000 2.475 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 133 G C 0.930 175.979 174.900 0.249 0.000 1.125 133 G CA 0.719 45.934 45.100 0.191 0.000 0.755 133 G HN 0.493 nan 8.290 nan 0.000 0.565 134 D N 0.759 121.277 120.400 0.197 0.000 2.085 134 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 134 D C 2.949 179.459 176.300 0.351 0.000 0.981 134 D CA 1.802 55.941 54.000 0.231 0.000 0.834 134 D CB -0.941 39.945 40.800 0.144 0.000 0.992 134 D HN 0.384 nan 8.370 nan 0.000 0.457 135 V N 0.096 120.128 119.914 0.195 0.000 2.427 135 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 135 V C 1.244 177.301 176.094 -0.063 0.000 1.051 135 V CA 1.538 63.892 62.300 0.089 0.000 1.048 135 V CB -1.177 30.651 31.823 0.009 0.000 0.666 135 V HN 0.248 nan 8.190 nan 0.000 0.456 136 T N 0.426 114.980 114.554 0.000 0.000 2.840 136 T HA 0.728 5.078 4.350 -0.000 0.000 0.287 136 T C -0.941 173.870 174.700 0.184 0.000 0.991 136 T CA -0.557 61.467 62.100 -0.127 0.000 0.964 136 T CB 1.369 70.158 68.868 -0.131 0.000 0.954 136 T HN 0.702 nan 8.240 nan 0.000 0.438 137 F N 1.108 121.205 119.950 0.247 0.000 2.685 137 F HA 0.900 5.427 4.527 0.000 0.000 0.315 137 F C -1.890 173.907 175.800 -0.004 0.000 1.126 137 F CA -2.231 55.874 58.000 0.175 0.000 0.950 137 F CB 1.243 40.358 39.000 0.191 0.000 1.360 137 F HN 0.507 nan 8.300 nan 0.000 0.469 138 F N 1.445 121.187 119.950 -0.347 0.000 2.529 138 F HA 0.786 5.313 4.527 0.000 0.000 0.320 138 F C 0.406 175.813 175.800 -0.655 0.000 1.118 138 F CA -1.417 56.218 58.000 -0.609 0.000 0.915 138 F CB 1.776 40.055 39.000 -1.202 0.000 1.161 138 F HN 0.822 nan 8.300 nan 0.000 0.445 139 G N 2.994 111.126 108.800 -1.115 0.000 2.711 139 G HA2 0.460 4.420 3.960 -0.000 0.000 0.186 139 G HA3 0.460 4.420 3.960 -0.000 0.000 0.186 139 G C -0.557 173.646 174.900 -1.162 0.000 1.635 139 G CA 0.192 44.040 45.100 -2.087 0.000 1.065 139 G HN 1.786 nan 8.290 nan 0.000 0.545 140 A N -1.945 120.452 122.820 -0.704 0.000 2.428 140 A HA 0.149 4.469 4.320 -0.000 0.000 0.683 140 A C -0.643 176.984 177.584 0.072 0.000 0.154 140 A CA 0.390 52.272 52.037 -0.259 0.000 0.065 140 A CB -1.637 17.094 19.000 -0.448 0.000 3.954 140 A HN 1.856 nan 8.150 nan 0.000 0.545 141 L N 2.403 123.819 121.223 0.322 0.000 2.464 141 L HA 0.785 5.125 4.340 -0.000 0.000 0.266 141 L C -0.128 176.949 176.870 0.344 0.000 0.965 141 L CA -0.766 54.287 54.840 0.354 0.000 0.833 141 L CB 1.553 43.864 42.059 0.419 0.000 1.296 141 L HN 0.801 nan 8.230 nan 0.000 0.405 142 K N 4.920 125.430 120.400 0.184 0.000 2.258 142 K HA 0.492 4.812 4.320 -0.000 0.000 0.284 142 K C -0.973 175.555 176.600 -0.120 0.000 1.051 142 K CA -0.524 55.648 56.287 -0.191 0.000 0.923 142 K CB 0.826 33.147 32.500 -0.299 0.000 1.046 142 K HN 0.642 nan 8.250 nan 0.000 0.474 143 L N 4.929 126.061 121.223 -0.151 0.000 2.439 143 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 143 L C 0.453 177.278 176.870 -0.075 0.000 1.153 143 L CA -0.752 54.055 54.840 -0.055 0.000 0.808 143 L CB 0.533 42.595 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 42.040 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502