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_G 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 62.301 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 -0.598 113.961 114.554 0.008 0.000 2.938 2 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 2 T C -0.794 173.915 174.700 0.016 0.000 1.028 2 T CA -0.553 61.555 62.100 0.013 0.000 1.005 2 T CB 2.112 70.994 68.868 0.022 0.000 1.157 2 T HN 0.327 nan 8.240 nan 0.000 0.550 3 Q N 1.479 121.295 119.800 0.028 0.000 2.425 3 Q HA 0.314 4.653 4.340 -0.000 0.000 0.254 3 Q C -1.105 174.939 176.000 0.072 0.000 1.032 3 Q CA -0.908 54.917 55.803 0.036 0.000 0.798 3 Q CB 1.049 29.808 28.738 0.035 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.139 122.582 120.400 0.071 0.000 2.423 4 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 4 D C -0.162 176.220 176.300 0.136 0.000 1.142 4 D CA 0.205 54.267 54.000 0.102 0.000 0.884 4 D CB 0.694 41.553 40.800 0.099 0.000 1.199 4 D HN 0.562 nan 8.370 nan 0.000 0.438 5 C N 0.897 120.277 119.300 0.134 0.000 3.171 5 C HA 0.788 5.248 4.460 -0.000 0.000 0.336 5 C C -0.755 174.161 174.990 -0.125 0.000 1.198 5 C CA -1.163 57.917 59.018 0.104 0.000 1.319 5 C CB 0.201 28.094 27.740 0.255 0.000 1.682 5 C HN 0.651 nan 8.230 nan 0.000 0.497 6 L N 1.682 122.735 121.223 -0.283 0.000 2.436 6 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 6 L C -0.880 175.633 176.870 -0.595 0.000 0.974 6 L CA -0.026 54.508 54.840 -0.510 0.000 0.826 6 L CB 1.886 43.749 42.059 -0.326 0.000 1.291 6 L HN 0.983 nan 8.230 nan 0.000 0.406 7 Q N 3.390 122.733 119.800 -0.762 0.000 2.375 7 Q HA 0.593 4.933 4.340 -0.000 0.000 0.271 7 Q C -1.920 173.897 176.000 -0.305 0.000 1.074 7 Q CA -0.789 54.736 55.803 -0.464 0.000 0.808 7 Q CB 2.175 30.757 28.738 -0.261 0.000 1.327 7 Q HN 0.560 nan 8.270 nan 0.000 0.441 8 L N 3.329 124.387 121.223 -0.274 0.000 2.333 8 L HA 0.624 4.963 4.340 -0.000 0.000 0.269 8 L C -0.580 176.306 176.870 0.027 0.000 1.010 8 L CA -0.557 54.170 54.840 -0.188 0.000 0.818 8 L CB 1.860 43.611 42.059 -0.514 0.000 1.306 8 L HN 0.688 nan 8.230 nan 0.000 0.430 9 I N 0.822 121.554 120.570 0.270 0.000 2.608 9 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 9 I C -0.037 176.428 176.117 0.581 0.000 1.049 9 I CA -1.053 60.494 61.300 0.413 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 3.130 126.251 122.820 0.502 0.000 2.520 10 A HA 0.055 4.375 4.320 -0.000 0.000 0.245 10 A C -0.204 177.452 177.584 0.120 0.000 1.072 10 A CA 0.154 52.311 52.037 0.200 0.000 0.761 10 A CB -0.125 18.902 19.000 0.044 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.263 122.688 120.400 0.042 0.000 2.468 11 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 11 D C 1.172 177.469 176.300 -0.006 0.000 1.155 11 D CA 0.424 54.447 54.000 0.037 0.000 0.924 11 D CB 0.133 40.954 40.800 0.035 0.000 1.029 11 D HN 0.420 nan 8.370 nan 0.000 0.515 12 S N 2.255 117.960 115.700 0.009 0.000 2.889 12 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 12 S C 0.730 175.327 174.600 -0.005 0.000 0.978 12 S CA 0.160 58.357 58.200 -0.005 0.000 1.010 12 S CB -0.204 63.002 63.200 0.010 0.000 0.799 12 S HN 0.592 nan 8.310 nan 0.000 0.534 13 E N 0.755 120.953 120.200 -0.004 0.000 2.876 13 E HA 0.129 4.479 4.350 -0.000 0.000 0.208 13 E C -0.510 176.085 176.600 -0.008 0.000 0.981 13 E CA -0.065 56.333 56.400 -0.002 0.000 1.174 13 E CB 1.160 30.865 29.700 0.008 0.000 1.047 13 E HN 0.720 nan 8.360 nan 0.000 0.477 14 T N -2.204 112.338 114.554 -0.021 0.000 2.894 14 T HA 0.473 4.823 4.350 -0.000 0.000 0.309 14 T C -3.019 171.658 174.700 -0.039 0.000 1.208 14 T CA -2.082 60.003 62.100 -0.025 0.000 1.016 14 T CB 1.834 70.688 68.868 -0.025 0.000 1.192 14 T HN -0.274 nan 8.240 nan 0.000 0.491 15 P HA 0.227 nan 4.420 nan 0.000 0.269 15 P C 0.237 177.507 177.300 -0.051 0.000 1.209 15 P CA -0.198 62.881 63.100 -0.036 0.000 0.776 15 P CB 0.165 31.851 31.700 -0.023 0.000 0.876 16 T N 0.873 115.393 114.554 -0.057 0.000 2.769 16 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 16 T C 0.567 175.254 174.700 -0.022 0.000 0.931 16 T CA -0.566 61.491 62.100 -0.071 0.000 1.139 16 T CB -0.685 68.135 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.773 123.339 120.570 -0.006 0.000 2.826 17 I HA -0.007 4.163 4.170 -0.000 0.000 0.295 17 I C 0.756 176.954 176.117 0.135 0.000 1.213 17 I CA 0.315 61.641 61.300 0.043 0.000 1.436 17 I CB 0.208 38.221 38.000 0.023 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.704 126.562 119.800 0.098 0.000 2.316 18 Q HA 0.594 4.934 4.340 -0.000 0.000 0.264 18 Q C -0.885 175.190 176.000 0.125 0.000 0.987 18 Q CA -0.646 55.237 55.803 0.133 0.000 0.852 18 Q CB 1.790 30.570 28.738 0.071 0.000 1.287 18 Q HN 0.506 nan 8.270 nan 0.000 0.448 19 K N 1.230 121.750 120.400 0.201 0.000 2.584 19 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 19 K C -0.472 176.217 176.600 0.148 0.000 0.949 19 K CA 0.182 56.543 56.287 0.123 0.000 0.888 19 K CB 0.802 33.311 32.500 0.015 0.000 1.330 19 K HN 0.691 nan 8.250 nan 0.000 0.432 20 G N 3.215 112.036 108.800 0.035 0.000 2.323 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G C 0.172 175.058 174.900 -0.023 0.000 1.040 20 G CA 1.386 46.459 45.100 -0.045 0.000 0.942 20 G HN 2.078 nan 8.290 nan 0.000 0.506 21 S N -3.514 112.234 115.700 0.079 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.110 174.912 174.600 0.337 0.000 1.059 21 S CA 1.649 59.933 58.200 0.141 0.000 1.060 21 S CB -2.034 61.223 63.200 0.095 0.000 0.908 21 S HN 1.696 nan 8.310 nan 0.000 0.475 22 Y N 0.350 120.678 120.300 0.048 0.000 2.499 22 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 22 Y C 0.600 176.459 175.900 -0.070 0.000 0.987 22 Y CA -1.303 56.764 58.100 -0.055 0.000 1.044 22 Y CB 2.327 40.769 38.460 -0.030 0.000 1.245 22 Y HN 0.319 nan 8.280 nan 0.000 0.461 23 T N 4.127 118.575 114.554 -0.177 0.000 2.794 23 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 23 T C -1.074 173.393 174.700 -0.388 0.000 0.987 23 T CA -0.409 61.611 62.100 -0.134 0.000 0.993 23 T CB 0.180 68.976 68.868 -0.121 0.000 0.939 23 T HN 0.189 nan 8.240 nan 0.000 0.449 24 F N 1.645 121.541 119.950 -0.090 0.000 2.449 24 F HA 0.437 4.963 4.527 -0.000 0.000 0.342 24 F C 0.244 175.862 175.800 -0.303 0.000 1.127 24 F CA -1.198 56.708 58.000 -0.157 0.000 0.975 24 F CB 1.209 40.154 39.000 -0.093 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.137 124.824 119.914 -0.379 0.000 2.585 25 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 25 V C -2.087 173.458 176.094 -0.916 0.000 1.035 25 V CA -1.292 60.567 62.300 -0.735 0.000 1.084 25 V CB 0.434 31.522 31.823 -1.225 0.000 0.953 25 V HN 0.478 nan 8.190 nan 0.000 0.483 26 P HA 0.163 nan 4.420 nan 0.000 0.280 26 P C -0.785 176.292 177.300 -0.371 0.000 1.300 26 P CA -0.130 62.747 63.100 -0.372 0.000 0.785 26 P CB 0.241 31.828 31.700 -0.188 0.000 0.874 27 W N 4.004 125.328 121.300 0.040 0.000 2.253 27 W HA 0.552 5.212 4.660 -0.000 0.000 0.348 27 W C -0.203 176.342 176.519 0.044 0.000 1.229 27 W CA -0.726 56.651 57.345 0.052 0.000 1.335 27 W CB 0.682 30.189 29.460 0.079 0.000 1.165 27 W HN 0.140 nan 8.180 nan 0.000 0.631 28 L N 2.351 123.812 121.223 0.396 0.000 2.505 28 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 28 L C -1.070 175.903 176.870 0.172 0.000 0.954 28 L CA -0.959 54.011 54.840 0.217 0.000 0.852 28 L CB 1.398 43.560 42.059 0.171 0.000 1.282 28 L HN 0.322 nan 8.230 nan 0.000 0.403 29 L N 2.952 124.238 121.223 0.106 0.000 2.559 29 L HA 0.151 4.491 4.340 -0.000 0.000 0.274 29 L C 1.156 178.070 176.870 0.073 0.000 1.205 29 L CA 1.292 56.162 54.840 0.051 0.000 0.907 29 L CB 0.946 43.023 42.059 0.031 0.000 1.153 29 L HN 0.873 nan 8.230 nan 0.000 0.490 30 S N 5.018 120.750 115.700 0.054 0.000 2.371 30 S HA 0.255 4.724 4.470 -0.000 0.000 0.219 30 S C 0.034 174.770 174.600 0.227 0.000 1.040 30 S CA 0.549 58.831 58.200 0.137 0.000 0.958 30 S CB -0.022 63.273 63.200 0.159 0.000 0.860 30 S HN 0.691 nan 8.310 nan 0.000 0.487 31 F N 0.040 119.999 119.950 0.016 0.000 2.725 31 F HA 0.676 5.203 4.527 -0.000 0.000 0.309 31 F C -1.354 174.450 175.800 0.006 0.000 1.132 31 F CA -1.153 56.854 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 -0.003 nan 8.300 nan 0.000 0.440 32 K N 3.206 123.632 120.400 0.043 0.000 2.471 32 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 32 K C -1.818 174.870 176.600 0.148 0.000 0.938 32 K CA -0.813 55.429 56.287 -0.075 0.000 0.796 32 K CB 2.095 34.563 32.500 -0.053 0.000 1.161 32 K HN 1.029 nan 8.250 nan 0.000 0.425 33 R N 3.127 123.718 120.500 0.151 0.000 2.476 33 R HA 0.537 4.877 4.340 -0.000 0.000 0.305 33 R C -0.413 175.954 176.300 0.112 0.000 0.965 33 R CA 0.395 56.612 56.100 0.196 0.000 0.867 33 R CB 1.477 31.974 30.300 0.329 0.000 1.176 33 R HN 0.923 nan 8.270 nan 0.000 0.447 34 G N 1.534 110.383 108.800 0.082 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 0.128 175.056 174.900 0.047 0.000 1.327 34 G CA -0.048 45.090 45.100 0.062 0.000 0.898 34 G HN 0.840 nan 8.290 nan 0.000 0.551 35 S N -1.672 114.055 115.700 0.047 0.000 2.589 35 S HA 0.546 5.016 4.470 -0.000 0.000 0.235 35 S C 2.299 176.927 174.600 0.046 0.000 1.051 35 S CA 1.258 59.481 58.200 0.038 0.000 0.978 35 S CB 0.541 63.761 63.200 0.034 0.000 0.929 35 S HN 2.202 nan 8.310 nan 0.000 0.523 36 A N 1.330 124.197 122.820 0.077 0.000 2.125 36 A HA 0.385 4.705 4.320 -0.000 0.000 0.219 36 A C 0.706 178.346 177.584 0.092 0.000 1.156 36 A CA 0.705 52.818 52.037 0.126 0.000 0.671 36 A CB -0.449 18.683 19.000 0.220 0.000 0.794 36 A HN 0.577 nan 8.150 nan 0.000 0.459 37 L N -1.416 119.828 121.223 0.033 0.000 2.409 37 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 37 L C -0.566 176.262 176.870 -0.070 0.000 0.992 37 L CA -0.579 54.230 54.840 -0.052 0.000 0.817 37 L CB 2.316 44.327 42.059 -0.081 0.000 1.350 37 L HN 0.174 nan 8.230 nan 0.000 0.411 38 E N 0.366 120.509 120.200 -0.096 0.000 2.433 38 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 38 E C -1.580 174.967 176.600 -0.088 0.000 0.976 38 E CA -0.909 55.444 56.400 -0.077 0.000 0.793 38 E CB 2.711 32.382 29.700 -0.049 0.000 1.311 38 E HN 0.500 nan 8.360 nan 0.000 0.460 39 E N 1.330 121.493 120.200 -0.061 0.000 2.277 39 E HA 0.404 4.753 4.350 -0.000 0.000 0.274 39 E C -0.637 175.954 176.600 -0.016 0.000 1.022 39 E CA -0.516 55.861 56.400 -0.039 0.000 0.853 39 E CB 1.438 31.131 29.700 -0.012 0.000 1.086 39 E HN 0.108 nan 8.360 nan 0.000 0.397 40 K N 2.666 123.067 120.400 0.002 0.000 2.707 40 K HA 0.049 4.369 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 -0.250 56.039 56.287 0.003 0.000 1.018 40 K CB 0.522 33.014 32.500 -0.015 0.000 1.315 40 K HN 0.652 nan 8.250 nan 0.000 0.495 41 E N 3.092 123.307 120.200 0.024 0.000 2.230 41 E HA -0.340 4.010 4.350 -0.000 0.000 0.206 41 E C -0.339 176.294 176.600 0.055 0.000 1.309 41 E CA 0.819 57.232 56.400 0.022 0.000 0.697 41 E CB -1.287 28.409 29.700 -0.007 0.000 1.146 41 E HN 0.930 nan 8.360 nan 0.000 0.363 42 N N -0.493 118.276 118.700 0.116 0.000 2.741 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 42 N C -0.702 175.001 175.510 0.322 0.000 1.112 42 N CA 1.713 54.910 53.050 0.244 0.000 0.750 42 N CB -0.124 38.457 38.487 0.156 0.000 1.119 42 N HN 0.378 nan 8.380 nan 0.000 0.561 43 K N 0.151 120.663 120.400 0.187 0.000 2.444 43 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 43 K C -0.389 176.244 176.600 0.056 0.000 0.993 43 K CA -0.686 55.702 56.287 0.168 0.000 0.847 43 K CB 1.708 34.269 32.500 0.102 0.000 1.340 43 K HN 0.011 nan 8.250 nan 0.000 0.446 44 I N 2.670 123.239 120.570 -0.002 0.000 2.315 44 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 44 I C -0.685 175.348 176.117 -0.141 0.000 1.006 44 I CA -0.844 60.367 61.300 -0.149 0.000 1.265 44 I CB 0.910 38.706 38.000 -0.341 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.436 129.580 121.223 -0.131 0.000 2.275 45 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 45 L C -0.389 176.384 176.870 -0.161 0.000 1.046 45 L CA -0.255 54.511 54.840 -0.124 0.000 0.805 45 L CB 1.493 43.504 42.059 -0.080 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.570 126.368 119.914 -0.193 0.000 2.408 46 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 46 V C 0.884 176.916 176.094 -0.103 0.000 1.047 46 V CA -0.411 61.755 62.300 -0.223 0.000 0.937 46 V CB 0.744 32.377 31.823 -0.316 0.000 0.999 46 V HN 0.742 nan 8.190 nan 0.000 0.472 47 K N 2.903 123.280 120.400 -0.040 0.000 2.353 47 K HA 0.311 4.630 4.320 -0.000 0.000 0.195 47 K C 0.227 176.852 176.600 0.041 0.000 1.031 47 K CA 0.287 56.573 56.287 -0.001 0.000 1.079 47 K CB 0.670 33.174 32.500 0.006 0.000 0.857 47 K HN 0.711 nan 8.250 nan 0.000 0.535 48 E N 0.721 120.980 120.200 0.098 0.000 2.291 48 E HA 0.081 4.431 4.350 -0.000 0.000 0.276 48 E C -0.907 175.816 176.600 0.205 0.000 0.896 48 E CA -0.382 56.096 56.400 0.128 0.000 0.774 48 E CB 1.979 31.759 29.700 0.133 0.000 1.227 48 E HN 0.024 nan 8.360 nan 0.000 0.413 49 T N 0.333 114.965 114.554 0.131 0.000 2.926 49 T HA 0.644 4.994 4.350 -0.000 0.000 0.307 49 T C 0.572 175.364 174.700 0.153 0.000 1.059 49 T CA 0.462 62.650 62.100 0.147 0.000 1.122 49 T CB 1.131 70.038 68.868 0.066 0.000 0.972 49 T HN 0.681 nan 8.240 nan 0.000 0.545 50 G N 1.091 109.989 108.800 0.164 0.000 2.344 50 G HA2 0.359 4.319 3.960 -0.000 0.000 0.282 50 G HA3 0.359 4.319 3.960 -0.000 0.000 0.282 50 G C -2.098 172.704 174.900 -0.164 0.000 1.281 50 G CA -1.073 44.010 45.100 -0.028 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.062 120.130 120.300 -0.179 0.000 2.328 51 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 51 Y C -0.223 175.530 175.900 -0.244 0.000 1.008 51 Y CA -0.225 57.846 58.100 -0.048 0.000 1.129 51 Y CB 1.414 39.869 38.460 -0.008 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 3.083 123.143 119.950 0.183 0.000 2.546 52 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 52 F C -0.754 175.206 175.800 0.266 0.000 1.076 52 F CA -1.438 56.671 58.000 0.183 0.000 0.928 52 F CB 1.275 40.320 39.000 0.076 0.000 1.189 52 F HN 0.271 nan 8.300 nan 0.000 0.465 53 F N 4.183 124.320 119.950 0.311 0.000 2.405 53 F HA 0.724 5.251 4.527 -0.000 0.000 0.355 53 F C -0.929 175.039 175.800 0.281 0.000 1.121 53 F CA -1.161 56.993 58.000 0.257 0.000 1.112 53 F CB 0.386 39.508 39.000 0.204 0.000 1.126 53 F HN 0.266 nan 8.300 nan 0.000 0.481 54 I N 8.167 128.527 120.570 -0.350 0.000 2.465 54 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 54 I C -1.114 174.717 176.117 -0.476 0.000 1.014 54 I CA -0.938 60.187 61.300 -0.293 0.000 1.093 54 I CB 1.523 39.555 38.000 0.054 0.000 1.267 54 I HN 0.640 nan 8.210 nan 0.000 0.431 55 Y N 3.304 123.361 120.300 -0.405 0.000 2.665 55 Y HA 1.007 5.557 4.550 -0.000 0.000 0.336 55 Y C -0.167 175.719 175.900 -0.023 0.000 1.085 55 Y CA -1.442 56.454 58.100 -0.339 0.000 1.096 55 Y CB 1.957 40.300 38.460 -0.195 0.000 1.301 55 Y HN 0.626 nan 8.280 nan 0.000 0.493 56 G N 0.757 109.563 108.800 0.010 0.000 2.503 56 G HA2 0.426 4.386 3.960 -0.000 0.000 0.305 56 G HA3 0.426 4.386 3.960 -0.000 0.000 0.305 56 G C -2.643 172.209 174.900 -0.079 0.000 1.575 56 G CA -0.957 44.192 45.100 0.082 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.612 57 Q N 0.405 119.984 119.800 -0.368 0.000 2.397 57 Q HA 0.788 5.128 4.340 -0.000 0.000 0.275 57 Q C -1.707 173.944 176.000 -0.581 0.000 1.090 57 Q CA -0.830 54.718 55.803 -0.425 0.000 0.809 57 Q CB 3.001 31.397 28.738 -0.570 0.000 1.362 57 Q HN 0.581 nan 8.270 nan 0.000 0.431 58 V N 3.442 123.050 119.914 -0.509 0.000 2.888 58 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 58 V C -0.917 174.786 176.094 -0.651 0.000 1.114 58 V CA -0.823 61.086 62.300 -0.653 0.000 0.940 58 V CB 2.077 33.335 31.823 -0.943 0.000 1.021 58 V HN 0.807 nan 8.190 nan 0.000 0.426 59 L N 4.791 125.690 121.223 -0.540 0.000 2.262 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 59 L C -1.292 175.307 176.870 -0.452 0.000 1.035 59 L CA -0.411 54.206 54.840 -0.371 0.000 0.820 59 L CB 0.645 42.601 42.059 -0.171 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.328 122.606 120.300 -0.036 0.000 2.327 60 Y HA 0.174 4.724 4.550 -0.000 0.000 0.336 60 Y C 1.381 177.262 175.900 -0.032 0.000 1.035 60 Y CA -0.455 57.619 58.100 -0.043 0.000 1.165 60 Y CB 1.437 39.870 38.460 -0.044 0.000 1.181 60 Y HN 0.581 nan 8.280 nan 0.000 0.494 61 T N -2.397 112.217 114.554 0.101 0.000 3.200 61 T HA 0.092 4.442 4.350 -0.000 0.000 0.284 61 T C -0.207 174.524 174.700 0.052 0.000 1.009 61 T CA -0.502 61.631 62.100 0.055 0.000 0.907 61 T CB -0.034 68.845 68.868 0.019 0.000 1.120 61 T HN 0.490 nan 8.240 nan 0.000 0.534 62 D N 2.532 122.976 120.400 0.073 0.000 2.264 62 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 62 D C 0.630 176.942 176.300 0.020 0.000 1.070 62 D CA -0.376 53.646 54.000 0.037 0.000 0.912 62 D CB 1.508 42.325 40.800 0.028 0.000 1.193 62 D HN 0.495 nan 8.370 nan 0.000 0.427 63 K N -0.182 120.227 120.400 0.015 0.000 2.498 63 K HA 0.107 4.427 4.320 -0.000 0.000 0.207 63 K C 0.336 176.954 176.600 0.030 0.000 1.033 63 K CA -0.416 55.883 56.287 0.020 0.000 1.138 63 K CB -0.174 32.342 32.500 0.026 0.000 0.860 63 K HN 0.194 nan 8.250 nan 0.000 0.490 64 T N -0.437 114.122 114.554 0.009 0.000 4.309 64 T HA -0.013 4.337 4.350 -0.000 0.000 0.242 64 T C 0.671 175.407 174.700 0.060 0.000 1.142 64 T CA -0.299 61.836 62.100 0.057 0.000 1.042 64 T CB -1.159 67.728 68.868 0.031 0.000 1.366 64 T HN 0.545 nan 8.240 nan 0.000 0.942 65 Y N -0.543 119.734 120.300 -0.038 0.000 4.053 65 Y HA -0.424 4.126 4.550 -0.000 0.000 0.361 65 Y C 0.022 175.887 175.900 -0.059 0.000 1.000 65 Y CA 1.153 59.229 58.100 -0.040 0.000 2.443 65 Y CB -1.743 36.697 38.460 -0.033 0.000 1.032 65 Y HN 1.045 nan 8.280 nan 0.000 0.520 66 A N 1.044 123.330 122.820 -0.890 0.000 2.500 66 A HA 0.685 5.005 4.320 -0.000 0.000 0.288 66 A C -0.644 176.574 177.584 -0.611 0.000 1.045 66 A CA -0.469 51.076 52.037 -0.820 0.000 0.830 66 A CB 0.808 19.083 19.000 -1.208 0.000 1.337 66 A HN 0.272 nan 8.150 nan 0.000 0.400 67 M N 1.005 120.274 119.600 -0.551 0.000 2.761 67 M HA 0.898 5.378 4.480 -0.000 0.000 0.305 67 M C 0.434 176.241 176.300 -0.822 0.000 1.235 67 M CA -0.146 54.707 55.300 -0.746 0.000 0.850 67 M CB 1.834 33.816 32.600 -1.030 0.000 1.744 67 M HN 1.557 nan 8.290 nan 0.000 0.480 68 G N 0.245 108.518 108.800 -0.878 0.000 2.338 68 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 68 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 68 G C -1.840 173.016 174.900 -0.074 0.000 1.461 68 G CA -0.776 44.077 45.100 -0.412 0.000 0.817 68 G HN 1.021 nan 8.290 nan 0.000 0.556 69 H N -1.403 117.642 119.070 -0.042 0.000 2.949 69 H HA 0.824 5.380 4.556 -0.000 0.000 0.356 69 H C -1.333 173.933 175.328 -0.105 0.000 1.212 69 H CA -1.081 54.916 56.048 -0.086 0.000 1.136 69 H CB 1.682 31.425 29.762 -0.032 0.000 1.869 69 H HN 0.556 nan 8.280 nan 0.000 0.556 70 L N 1.341 122.537 121.223 -0.045 0.000 2.362 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 70 L C -0.277 176.589 176.870 -0.006 0.000 1.002 70 L CA -0.925 53.876 54.840 -0.064 0.000 0.818 70 L CB 2.434 44.442 42.059 -0.085 0.000 1.298 70 L HN 0.446 nan 8.230 nan 0.000 0.420 71 I N 2.491 123.075 120.570 0.023 0.000 2.359 71 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 71 I C -0.368 175.745 176.117 -0.006 0.000 1.018 71 I CA -0.249 61.093 61.300 0.070 0.000 1.173 71 I CB 1.360 39.502 38.000 0.237 0.000 1.326 71 I HN 0.639 nan 8.210 nan 0.000 0.462 72 Q N 6.006 125.825 119.800 0.031 0.000 2.297 72 Q HA 0.604 4.944 4.340 -0.000 0.000 0.268 72 Q C -0.545 175.460 176.000 0.008 0.000 1.045 72 Q CA -0.994 54.812 55.803 0.006 0.000 0.861 72 Q CB 2.963 31.732 28.738 0.051 0.000 1.344 72 Q HN 0.476 nan 8.270 nan 0.000 0.452 73 R N 1.125 121.606 120.500 -0.032 0.000 2.534 73 R HA 0.329 4.669 4.340 -0.000 0.000 0.301 73 R C -1.220 175.061 176.300 -0.031 0.000 0.961 73 R CA -0.560 55.512 56.100 -0.045 0.000 0.871 73 R CB 1.092 31.341 30.300 -0.085 0.000 1.170 73 R HN 0.510 nan 8.270 nan 0.000 0.446 74 K N 4.153 124.534 120.400 -0.033 0.000 2.347 74 K HA 0.224 4.544 4.320 -0.000 0.000 0.262 74 K C -0.597 175.973 176.600 -0.051 0.000 1.052 74 K CA -0.475 55.794 56.287 -0.030 0.000 0.946 74 K CB 1.581 34.067 32.500 -0.024 0.000 1.220 74 K HN 0.361 nan 8.250 nan 0.000 0.450 75 K N 1.505 121.880 120.400 -0.042 0.000 2.489 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 75 K C 1.121 177.679 176.600 -0.070 0.000 1.000 75 K CA -0.277 55.980 56.287 -0.049 0.000 1.012 75 K CB 0.812 33.310 32.500 -0.005 0.000 0.903 75 K HN 0.247 nan 8.250 nan 0.000 0.485 76 V N 1.940 121.768 119.914 -0.143 0.000 2.407 76 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 76 V C 0.723 176.782 176.094 -0.057 0.000 1.041 76 V CA 1.199 63.392 62.300 -0.179 0.000 1.040 76 V CB -0.556 31.029 31.823 -0.396 0.000 0.671 76 V HN 0.638 nan 8.190 nan 0.000 0.455 77 H N -1.279 117.747 119.070 -0.073 0.000 2.479 77 H HA 0.645 5.201 4.556 -0.000 0.000 0.335 77 H C 0.389 175.614 175.328 -0.173 0.000 1.142 77 H CA -0.643 55.300 56.048 -0.176 0.000 1.234 77 H CB 2.203 31.890 29.762 -0.124 0.000 1.503 77 H HN -0.103 nan 8.280 nan 0.000 0.510 78 V N 0.773 120.540 119.914 -0.245 0.000 3.264 78 V HA 0.186 4.306 4.120 -0.000 0.000 0.217 78 V C -0.568 175.535 176.094 0.015 0.000 1.236 78 V CA -0.064 62.180 62.300 -0.094 0.000 1.287 78 V CB -0.115 31.669 31.823 -0.065 0.000 1.241 78 V HN 0.804 nan 8.190 nan 0.000 0.518 79 F N -0.196 119.765 119.950 0.017 0.000 2.144 79 F HA 0.190 4.717 4.527 -0.000 0.000 0.510 79 F C 1.210 177.014 175.800 0.005 0.000 1.277 79 F CA 0.489 58.493 58.000 0.006 0.000 1.638 79 F CB -1.583 37.422 39.000 0.008 0.000 2.620 79 F HN 0.699 nan 8.300 nan 0.000 0.724 80 G N 2.811 111.712 108.800 0.168 0.000 2.672 80 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.324 80 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.324 80 G C 0.446 175.385 174.900 0.066 0.000 1.286 80 G CA 0.865 46.024 45.100 0.099 0.000 1.004 80 G HN 1.649 nan 8.290 nan 0.000 0.548 81 D N 1.463 121.898 120.400 0.058 0.000 2.460 81 D HA 0.212 4.852 4.640 -0.000 0.000 0.229 81 D C 0.550 176.876 176.300 0.044 0.000 1.170 81 D CA 0.186 54.210 54.000 0.040 0.000 0.827 81 D CB -0.258 40.560 40.800 0.029 0.000 0.973 81 D HN 0.652 nan 8.370 nan 0.000 0.496 82 E N 0.113 120.352 120.200 0.064 0.000 2.390 82 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 82 E C -0.384 176.240 176.600 0.041 0.000 1.076 82 E CA -0.550 55.889 56.400 0.064 0.000 0.905 82 E CB 1.149 30.913 29.700 0.106 0.000 0.984 82 E HN 0.144 nan 8.360 nan 0.000 0.427 83 L N 1.797 123.038 121.223 0.031 0.000 2.292 83 L HA 0.044 4.383 4.340 -0.000 0.000 0.284 83 L C 1.301 178.182 176.870 0.017 0.000 1.065 83 L CA 0.315 55.166 54.840 0.018 0.000 0.806 83 L CB 1.397 43.464 42.059 0.012 0.000 1.175 83 L HN 0.506 nan 8.230 nan 0.000 0.431 84 S N 2.438 118.143 115.700 0.009 0.000 2.607 84 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 84 S C 0.472 175.070 174.600 -0.002 0.000 0.969 84 S CA 0.036 58.238 58.200 0.003 0.000 0.927 84 S CB 0.030 63.226 63.200 -0.007 0.000 0.772 84 S HN 0.403 nan 8.310 nan 0.000 0.533 85 L N 2.802 124.025 121.223 0.001 0.000 2.318 85 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 85 L C -1.269 175.601 176.870 -0.001 0.000 1.008 85 L CA -0.462 54.380 54.840 0.003 0.000 0.846 85 L CB 1.366 43.433 42.059 0.014 0.000 1.220 85 L HN 0.032 nan 8.230 nan 0.000 0.423 86 V N 3.411 123.316 119.914 -0.016 0.000 2.483 86 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 86 V C 0.454 176.514 176.094 -0.056 0.000 1.035 86 V CA -0.564 61.716 62.300 -0.034 0.000 0.896 86 V CB 2.062 33.856 31.823 -0.048 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.087 119.604 114.554 -0.063 0.000 2.756 87 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 87 T C -0.841 173.753 174.700 -0.176 0.000 0.985 87 T CA -0.552 61.494 62.100 -0.090 0.000 0.955 87 T CB 0.388 69.232 68.868 -0.040 0.000 0.930 87 T HN 0.200 nan 8.240 nan 0.000 0.451 88 L N 6.140 127.159 121.223 -0.339 0.000 2.343 88 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 88 L C 0.968 177.456 176.870 -0.637 0.000 1.056 88 L CA -0.465 53.948 54.840 -0.712 0.000 0.804 88 L CB -0.377 40.899 42.059 -1.304 0.000 1.203 88 L HN 0.971 nan 8.230 nan 0.000 0.440 89 F N -0.859 119.083 119.950 -0.013 0.000 2.507 89 F HA -0.379 4.148 4.527 -0.000 0.000 0.745 89 F C 0.948 176.704 175.800 -0.073 0.000 0.517 89 F CA 0.814 58.791 58.000 -0.038 0.000 0.793 89 F CB -0.944 38.026 39.000 -0.050 0.000 1.733 89 F HN 0.736 nan 8.300 nan 0.000 0.275 90 R N 0.755 121.317 120.500 0.104 0.000 1.200 90 R HA -0.090 4.250 4.340 -0.000 0.000 0.419 90 R C -1.198 175.029 176.300 -0.120 0.000 1.345 90 R CA 0.552 56.608 56.100 -0.074 0.000 1.193 90 R CB -1.519 28.742 30.300 -0.064 0.000 3.456 90 R HN 1.314 nan 8.270 nan 0.000 0.497 91 C N 3.736 122.879 119.300 -0.262 0.000 2.913 91 C HA 1.002 5.462 4.460 -0.000 0.000 0.322 91 C C 0.205 175.076 174.990 -0.198 0.000 1.292 91 C CA -1.049 57.848 59.018 -0.202 0.000 1.649 91 C CB 1.335 28.952 27.740 -0.204 0.000 2.139 91 C HN 0.736 nan 8.230 nan 0.000 0.475 92 I N 0.732 121.220 120.570 -0.137 0.000 2.865 92 I HA 0.534 4.704 4.170 -0.000 0.000 0.302 92 I C -1.020 175.022 176.117 -0.125 0.000 1.140 92 I CA -0.387 60.813 61.300 -0.166 0.000 1.021 92 I CB 2.109 40.021 38.000 -0.147 0.000 1.233 92 I HN 0.649 nan 8.210 nan 0.000 0.427 93 Q N 3.496 123.188 119.800 -0.179 0.000 2.296 93 Q HA 0.336 4.676 4.340 -0.000 0.000 0.254 93 Q C -1.444 174.463 176.000 -0.154 0.000 0.936 93 Q CA -0.725 55.011 55.803 -0.110 0.000 0.834 93 Q CB 2.600 31.321 28.738 -0.028 0.000 1.340 93 Q HN 0.545 nan 8.270 nan 0.000 0.428 94 N N 2.313 120.955 118.700 -0.096 0.000 2.441 94 N HA 0.193 4.933 4.740 -0.000 0.000 0.251 94 N C -0.198 175.275 175.510 -0.061 0.000 1.242 94 N CA 0.471 53.471 53.050 -0.084 0.000 0.898 94 N CB 0.592 39.075 38.487 -0.006 0.000 1.100 94 N HN 0.408 nan 8.380 nan 0.000 0.443 95 M N 1.793 121.359 119.600 -0.057 0.000 2.578 95 M HA 0.502 4.982 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 -2.137 53.151 55.300 -0.020 0.000 0.965 95 M CB 0.786 33.360 32.600 -0.044 0.000 1.694 95 M HN 0.236 nan 8.290 nan 0.000 0.461 96 P HA 0.316 nan 4.420 nan 0.000 0.307 96 P C 0.048 177.368 177.300 0.034 0.000 1.306 96 P CA -0.230 62.888 63.100 0.031 0.000 0.742 96 P CB 0.973 32.689 31.700 0.027 0.000 1.349 97 E N -1.680 118.538 120.200 0.030 0.000 2.453 97 E HA -0.018 4.332 4.350 -0.000 0.000 0.211 97 E C 1.226 177.840 176.600 0.023 0.000 0.897 97 E CA 0.440 56.858 56.400 0.029 0.000 1.063 97 E CB 0.074 29.790 29.700 0.026 0.000 1.080 97 E HN 0.539 nan 8.360 nan 0.000 0.512 98 T N -1.326 113.240 114.554 0.021 0.000 2.967 98 T HA 0.158 4.508 4.350 -0.000 0.000 0.238 98 T C 0.910 175.620 174.700 0.018 0.000 1.024 98 T CA 0.071 62.182 62.100 0.018 0.000 1.234 98 T CB -0.110 68.768 68.868 0.016 0.000 0.931 98 T HN 0.006 nan 8.240 nan 0.000 0.417 99 L N 2.842 124.076 121.223 0.019 0.000 2.599 99 L HA 0.449 4.789 4.340 -0.000 0.000 0.241 99 L C -2.713 174.172 176.870 0.024 0.000 1.207 99 L CA -2.129 52.723 54.840 0.020 0.000 0.987 99 L CB 0.817 42.887 42.059 0.018 0.000 1.318 99 L HN 0.130 nan 8.230 nan 0.000 0.458 100 P HA -0.051 nan 4.420 nan 0.000 0.258 100 P C -0.531 176.793 177.300 0.040 0.000 1.172 100 P CA 0.628 63.749 63.100 0.036 0.000 0.762 100 P CB 0.250 31.972 31.700 0.037 0.000 0.764 101 N N 3.301 122.030 118.700 0.047 0.000 3.153 101 N HA 0.077 4.817 4.740 -0.000 0.000 0.208 101 N C -0.331 175.214 175.510 0.058 0.000 1.462 101 N CA -0.301 52.776 53.050 0.045 0.000 0.754 101 N CB 0.550 39.056 38.487 0.032 0.000 1.558 101 N HN 0.234 nan 8.380 nan 0.000 0.605 102 N N 0.203 118.957 118.700 0.091 0.000 2.612 102 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 102 N C -0.086 175.489 175.510 0.108 0.000 1.051 102 N CA 0.735 53.850 53.050 0.109 0.000 0.889 102 N CB 0.291 38.859 38.487 0.135 0.000 1.449 102 N HN 0.516 nan 8.380 nan 0.000 0.442 103 S N 0.180 115.934 115.700 0.090 0.000 3.153 103 S HA -0.211 4.259 4.470 -0.000 0.000 0.856 103 S C -0.619 174.058 174.600 0.128 0.000 1.042 103 S CA 0.078 58.289 58.200 0.019 0.000 1.234 103 S CB -1.420 61.786 63.200 0.010 0.000 0.879 103 S HN 0.468 nan 8.310 nan 0.000 0.260 104 C N 7.068 126.464 119.300 0.161 0.000 2.642 104 C HA 0.685 5.145 4.460 -0.000 0.000 0.344 104 C C -0.783 174.377 174.990 0.283 0.000 1.110 104 C CA -0.529 58.634 59.018 0.241 0.000 1.298 104 C CB 0.821 28.740 27.740 0.299 0.000 1.827 104 C HN 1.121 nan 8.230 nan 0.000 0.467 105 Y N 3.982 124.354 120.300 0.120 0.000 2.420 105 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 105 Y C 0.018 175.984 175.900 0.110 0.000 1.094 105 Y CA 0.254 58.432 58.100 0.131 0.000 1.126 105 Y CB 1.580 40.121 38.460 0.136 0.000 1.217 105 Y HN 0.749 nan 8.280 nan 0.000 0.462 106 S N 3.308 118.717 115.700 -0.486 0.000 2.542 106 S HA 0.875 5.345 4.470 -0.000 0.000 0.276 106 S C -1.778 172.478 174.600 -0.574 0.000 1.148 106 S CA 0.016 58.019 58.200 -0.328 0.000 0.886 106 S CB 0.870 63.970 63.200 -0.168 0.000 1.109 106 S HN 1.261 nan 8.310 nan 0.000 0.458 107 A N 1.903 124.435 122.820 -0.480 0.000 2.610 107 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 107 A C -0.090 176.943 177.584 -0.920 0.000 1.086 107 A CA -0.170 51.468 52.037 -0.665 0.000 0.677 107 A CB 1.049 19.805 19.000 -0.406 0.000 1.278 107 A HN 1.781 nan 8.150 nan 0.000 0.414 108 G N -0.896 107.182 108.800 -1.202 0.000 2.495 108 G HA2 0.567 4.527 3.960 -0.000 0.000 0.294 108 G HA3 0.567 4.527 3.960 -0.000 0.000 0.294 108 G C -1.716 173.160 174.900 -0.041 0.000 1.397 108 G CA -0.531 44.083 45.100 -0.811 0.000 0.790 108 G HN 0.811 nan 8.290 nan 0.000 0.486 109 I N 0.530 121.298 120.570 0.329 0.000 2.493 109 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 109 I C 0.344 176.740 176.117 0.465 0.000 0.998 109 I CA -0.746 60.815 61.300 0.435 0.000 1.137 109 I CB 1.984 40.210 38.000 0.376 0.000 1.310 109 I HN 0.813 nan 8.210 nan 0.000 0.445 110 A N 5.259 128.315 122.820 0.394 0.000 2.587 110 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 110 A C -1.223 176.444 177.584 0.139 0.000 1.087 110 A CA -0.767 51.415 52.037 0.241 0.000 0.692 110 A CB 1.870 20.945 19.000 0.124 0.000 1.291 110 A HN 0.672 nan 8.150 nan 0.000 0.407 111 K N 1.420 121.791 120.400 -0.050 0.000 2.183 111 K HA 0.722 5.042 4.320 -0.000 0.000 0.274 111 K C -1.315 175.215 176.600 -0.117 0.000 1.009 111 K CA -0.291 55.798 56.287 -0.330 0.000 0.888 111 K CB 0.477 32.631 32.500 -0.577 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.570 123.780 121.223 -0.022 0.000 2.309 112 L HA 0.534 4.874 4.340 -0.000 0.000 0.261 112 L C -0.463 176.402 176.870 -0.008 0.000 1.021 112 L CA -1.027 53.785 54.840 -0.047 0.000 0.823 112 L CB 2.213 44.153 42.059 -0.198 0.000 1.366 112 L HN 0.672 nan 8.230 nan 0.000 0.423 113 E N -0.146 120.015 120.200 -0.064 0.000 2.336 113 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 113 E C -1.323 175.224 176.600 -0.088 0.000 0.906 113 E CA -0.980 55.390 56.400 -0.051 0.000 0.781 113 E CB 2.150 31.803 29.700 -0.077 0.000 1.261 113 E HN 0.444 nan 8.360 nan 0.000 0.436 114 E N 0.247 120.415 120.200 -0.054 0.000 2.765 114 E HA -0.039 4.311 4.350 -0.000 0.000 0.256 114 E C 0.667 177.196 176.600 -0.119 0.000 0.935 114 E CA 1.400 57.764 56.400 -0.061 0.000 0.954 114 E CB 0.151 29.836 29.700 -0.026 0.000 0.908 114 E HN 0.859 nan 8.360 nan 0.000 0.500 115 G N 3.786 112.520 108.800 -0.110 0.000 2.234 115 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.235 115 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.235 115 G C 0.029 174.851 174.900 -0.131 0.000 0.997 115 G CA -0.049 44.980 45.100 -0.119 0.000 0.623 115 G HN 0.571 nan 8.290 nan 0.000 0.514 116 D N 1.636 121.945 120.400 -0.152 0.000 2.382 116 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 116 D C 0.589 176.808 176.300 -0.136 0.000 1.146 116 D CA 0.543 54.457 54.000 -0.144 0.000 0.897 116 D CB 0.690 41.394 40.800 -0.160 0.000 1.197 116 D HN 0.594 nan 8.370 nan 0.000 0.432 117 E N 0.543 120.682 120.200 -0.102 0.000 2.266 117 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 117 E C -0.573 175.998 176.600 -0.048 0.000 0.879 117 E CA -0.714 55.639 56.400 -0.077 0.000 0.762 117 E CB 2.100 31.777 29.700 -0.040 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.583 123.786 121.223 -0.033 0.000 2.331 118 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 118 L C -0.246 176.779 176.870 0.259 0.000 1.022 118 L CA -0.625 54.253 54.840 0.064 0.000 0.812 118 L CB 1.483 43.515 42.059 -0.046 0.000 1.257 118 L HN 0.589 nan 8.230 nan 0.000 0.435 119 Q N 2.462 122.455 119.800 0.321 0.000 2.435 119 Q HA 0.533 4.873 4.340 -0.000 0.000 0.282 119 Q C -1.898 174.095 176.000 -0.012 0.000 1.020 119 Q CA -0.962 55.008 55.803 0.277 0.000 0.820 119 Q CB 2.696 31.588 28.738 0.256 0.000 1.436 119 Q HN 0.360 nan 8.270 nan 0.000 0.395 120 L N 1.751 122.815 121.223 -0.264 0.000 2.305 120 L HA 0.869 5.209 4.340 -0.000 0.000 0.284 120 L C -1.410 175.365 176.870 -0.158 0.000 1.013 120 L CA -0.076 54.537 54.840 -0.378 0.000 0.819 120 L CB 0.879 42.544 42.059 -0.658 0.000 1.227 120 L HN 0.950 nan 8.230 nan 0.000 0.417 121 A N 6.295 128.987 122.820 -0.213 0.000 2.386 121 A HA 0.770 5.090 4.320 -0.000 0.000 0.311 121 A C -0.855 176.436 177.584 -0.488 0.000 1.068 121 A CA -0.560 51.173 52.037 -0.507 0.000 0.743 121 A CB 1.199 19.940 19.000 -0.432 0.000 1.258 121 A HN 0.645 nan 8.150 nan 0.000 0.429 122 I N 2.677 122.871 120.570 -0.627 0.000 2.330 122 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 122 I C -2.161 173.535 176.117 -0.701 0.000 1.001 122 I CA -2.066 58.962 61.300 -0.454 0.000 1.193 122 I CB 2.312 40.164 38.000 -0.248 0.000 1.345 122 I HN 0.365 nan 8.210 nan 0.000 0.461 123 P HA 0.163 nan 4.420 nan 0.000 0.238 123 P C -0.540 176.580 177.300 -0.300 0.000 1.714 123 P CA 0.334 62.977 63.100 -0.762 0.000 0.908 123 P CB -0.122 31.295 31.700 -0.471 0.000 1.893 124 R N -0.081 120.288 120.500 -0.219 0.000 2.739 124 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 124 R C 0.839 177.132 176.300 -0.011 0.000 1.010 124 R CA -0.718 55.335 56.100 -0.079 0.000 0.897 124 R CB 1.698 31.938 30.300 -0.100 0.000 1.236 124 R HN 0.062 nan 8.270 nan 0.000 0.466 125 E N 0.779 120.992 120.200 0.021 0.000 2.028 125 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 125 E C -0.134 176.480 176.600 0.023 0.000 0.984 125 E CA 1.259 57.684 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 0.356 nan 8.360 nan 0.000 0.448 126 N N -0.320 118.383 118.700 0.005 0.000 2.703 126 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 126 N C -1.388 174.115 175.510 -0.011 0.000 1.851 126 N CA -0.110 52.939 53.050 -0.001 0.000 0.826 126 N CB 1.580 40.069 38.487 0.004 0.000 1.239 126 N HN 0.071 nan 8.380 nan 0.000 0.495 127 A N 0.839 123.645 122.820 -0.023 0.000 2.584 127 A HA -0.023 4.297 4.320 -0.000 0.000 0.239 127 A C 0.313 177.896 177.584 -0.001 0.000 1.043 127 A CA 0.415 52.445 52.037 -0.013 0.000 0.756 127 A CB 0.214 19.204 19.000 -0.016 0.000 0.963 127 A HN 0.301 nan 8.150 nan 0.000 0.511 128 Q N 1.444 121.255 119.800 0.019 0.000 2.369 128 Q HA 0.425 4.765 4.340 -0.000 0.000 0.247 128 Q C -0.832 175.183 176.000 0.024 0.000 1.083 128 Q CA 0.282 56.093 55.803 0.015 0.000 0.905 128 Q CB 0.442 29.191 28.738 0.019 0.000 1.305 128 Q HN 0.583 nan 8.270 nan 0.000 0.465 129 I N 0.326 120.880 120.570 -0.027 0.000 2.846 129 I HA 0.285 4.455 4.170 -0.000 0.000 0.307 129 I C -0.027 176.033 176.117 -0.096 0.000 1.053 129 I CA -0.579 60.669 61.300 -0.087 0.000 1.050 129 I CB 2.217 40.132 38.000 -0.141 0.000 1.239 129 I HN 0.302 nan 8.210 nan 0.000 0.439 130 S N 3.904 119.528 115.700 -0.126 0.000 2.442 130 S HA 0.464 4.934 4.470 -0.000 0.000 0.297 130 S C -0.145 174.398 174.600 -0.094 0.000 1.131 130 S CA -0.394 57.753 58.200 -0.087 0.000 1.092 130 S CB 0.313 63.471 63.200 -0.070 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.468 125.651 121.223 -0.066 0.000 2.851 131 L HA 0.435 4.775 4.340 -0.000 0.000 0.237 131 L C -0.058 176.812 176.870 -0.000 0.000 1.257 131 L CA 0.144 54.949 54.840 -0.058 0.000 1.061 131 L CB -0.320 41.697 42.059 -0.070 0.000 1.372 131 L HN 0.548 nan 8.230 nan 0.000 0.493 132 D N -0.630 119.780 120.400 0.016 0.000 2.255 132 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 132 D C 1.396 177.764 176.300 0.113 0.000 1.078 132 D CA 0.273 54.307 54.000 0.055 0.000 0.896 132 D CB 1.853 42.681 40.800 0.046 0.000 1.194 132 D HN 0.164 nan 8.370 nan 0.000 0.429 133 G N 2.107 110.987 108.800 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 0.247 0.000 1.125 133 G CA 0.725 45.939 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 0.195 0.000 2.085 134 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 134 D C 2.950 179.459 176.300 0.348 0.000 0.981 134 D CA 1.814 55.951 54.000 0.228 0.000 0.834 134 D CB -0.955 39.931 40.800 0.142 0.000 0.992 134 D HN 0.385 nan 8.370 nan 0.000 0.457 135 V N 0.081 120.112 119.914 0.195 0.000 2.427 135 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 135 V C 1.249 177.311 176.094 -0.053 0.000 1.051 135 V CA 1.551 63.907 62.300 0.093 0.000 1.048 135 V CB -1.182 30.648 31.823 0.012 0.000 0.666 135 V HN 0.251 nan 8.190 nan 0.000 0.456 136 T N 0.438 114.996 114.554 0.007 0.000 2.840 136 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 136 T C -0.943 173.872 174.700 0.192 0.000 0.991 136 T CA -0.560 61.469 62.100 -0.118 0.000 0.964 136 T CB 1.341 70.132 68.868 -0.127 0.000 0.954 136 T HN 0.705 nan 8.240 nan 0.000 0.438 137 F N 1.150 121.248 119.950 0.247 0.000 2.662 137 F HA 0.900 5.427 4.527 -0.000 0.000 0.312 137 F C -1.895 173.902 175.800 -0.005 0.000 1.113 137 F CA -2.218 55.887 58.000 0.175 0.000 0.951 137 F CB 1.255 40.370 39.000 0.192 0.000 1.344 137 F HN 0.504 nan 8.300 nan 0.000 0.462 138 F N 1.468 121.210 119.950 -0.348 0.000 2.529 138 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 138 F C 0.409 175.816 175.800 -0.655 0.000 1.118 138 F CA -1.424 56.208 58.000 -0.614 0.000 0.915 138 F CB 1.776 40.050 39.000 -1.210 0.000 1.161 138 F HN 0.823 nan 8.300 nan 0.000 0.445 139 G N 3.000 111.141 108.800 -1.098 0.000 2.711 139 G HA2 0.458 4.417 3.960 -0.000 0.000 0.186 139 G HA3 0.458 4.417 3.960 -0.000 0.000 0.186 139 G C -0.552 173.657 174.900 -1.153 0.000 1.635 139 G CA 0.197 44.066 45.100 -2.051 0.000 1.065 139 G HN 1.786 nan 8.290 nan 0.000 0.545 140 A N -1.948 120.452 122.820 -0.700 0.000 2.406 140 A HA 0.144 4.464 4.320 -0.000 0.000 0.668 140 A C -0.636 176.991 177.584 0.071 0.000 0.230 140 A CA 0.395 52.278 52.037 -0.257 0.000 0.150 140 A CB -1.643 17.091 19.000 -0.444 0.000 3.867 140 A HN 1.854 nan 8.150 nan 0.000 0.535 141 L N 2.428 123.842 121.223 0.319 0.000 2.436 141 L HA 0.786 5.125 4.340 -0.000 0.000 0.268 141 L C -0.110 176.963 176.870 0.338 0.000 0.974 141 L CA -0.768 54.282 54.840 0.350 0.000 0.826 141 L CB 1.542 43.850 42.059 0.415 0.000 1.291 141 L HN 0.795 nan 8.230 nan 0.000 0.406 142 K N 4.932 125.438 120.400 0.176 0.000 2.258 142 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 142 K C -0.972 175.553 176.600 -0.125 0.000 1.051 142 K CA -0.523 55.642 56.287 -0.202 0.000 0.923 142 K CB 0.823 33.133 32.500 -0.318 0.000 1.046 142 K HN 0.645 nan 8.250 nan 0.000 0.474 143 L N 4.908 126.038 121.223 -0.154 0.000 2.439 143 L HA 0.285 4.625 4.340 -0.000 0.000 0.261 143 L C 0.442 177.267 176.870 -0.075 0.000 1.153 143 L CA -0.760 54.047 54.840 -0.055 0.000 0.808 143 L CB 0.546 42.609 42.059 0.006 0.000 1.126 143 L HN 0.572 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