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 2cdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE STASXAVEAE NFNAVGGTFS DGQAQPVSVY TVNGNTAINY VNQGDYADYT DATA SEQUENCE IAVAQAGNYT ISYQAGSGVT GGSIEFXVNE NGSWASKTVT AVPNQGWDNF DATA SEQUENCE QPLNGGSVYL SAGTHQVRLH GAGSNNWQWN LDKFTLSN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.558 174.600 -0.070 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 2 T N 3.269 117.791 114.554 -0.053 0.000 2.928 2 T HA 0.633 4.983 4.350 0.000 0.000 0.305 2 T C 0.075 174.760 174.700 -0.025 0.000 1.035 2 T CA 0.995 63.063 62.100 -0.053 0.000 1.145 2 T CB 0.966 69.815 68.868 -0.032 0.000 0.963 2 T HN 1.218 nan 8.240 nan 0.000 0.545 3 A N 2.266 125.078 122.820 -0.014 0.000 2.605 3 A HA 0.757 5.077 4.320 0.000 0.000 0.294 3 A C -0.439 177.218 177.584 0.123 0.000 1.062 3 A CA -0.705 51.375 52.037 0.072 0.000 0.682 3 A CB 1.844 20.936 19.000 0.153 0.000 1.278 3 A HN 0.775 nan 8.150 nan 0.000 0.410 7 V N 3.012 122.580 119.914 -0.577 0.000 2.409 7 V HA 0.440 4.560 4.120 0.000 0.000 0.291 7 V C -0.140 175.662 176.094 -0.487 0.000 1.020 7 V CA -0.756 61.171 62.300 -0.623 0.000 0.848 7 V CB 1.674 32.845 31.823 -1.088 0.000 0.990 7 V HN 0.840 nan 8.190 nan 0.000 0.430 8 E N 2.838 122.922 120.200 -0.193 0.000 2.299 8 E HA 0.250 4.600 4.350 0.000 0.000 0.272 8 E C 1.127 177.801 176.600 0.124 0.000 1.043 8 E CA 0.245 56.614 56.400 -0.052 0.000 0.895 8 E CB 1.697 31.387 29.700 -0.017 0.000 1.011 8 E HN 0.769 nan 8.360 nan 0.000 0.432 9 A N 4.738 127.679 122.820 0.201 0.000 1.940 9 A HA -0.225 4.096 4.320 0.000 0.000 0.219 9 A C 1.733 179.686 177.584 0.614 0.000 1.176 9 A CA 1.613 53.940 52.037 0.484 0.000 0.631 9 A CB -0.323 18.932 19.000 0.425 0.000 0.814 9 A HN 0.649 nan 8.150 nan 0.000 0.446 10 E N 0.313 120.728 120.200 0.358 0.000 2.333 10 E HA -0.167 4.183 4.350 0.000 0.000 0.198 10 E C -0.058 176.518 176.600 -0.040 0.000 1.007 10 E CA 0.987 57.538 56.400 0.253 0.000 0.845 10 E CB -0.602 29.180 29.700 0.137 0.000 0.766 10 E HN 0.491 nan 8.360 nan 0.000 0.507 11 N N 1.365 120.118 118.700 0.088 0.000 2.389 11 N HA 0.116 4.856 4.740 0.000 0.000 0.237 11 N C -0.397 175.103 175.510 -0.015 0.000 1.148 11 N CA -0.256 52.767 53.050 -0.045 0.000 0.854 11 N CB -0.560 37.956 38.487 0.047 0.000 1.115 11 N HN 0.205 nan 8.380 nan 0.000 0.492 12 F N -0.042 119.915 119.950 0.011 0.000 2.539 12 F HA 0.129 4.657 4.527 0.000 0.000 0.340 12 F C 1.449 177.140 175.800 -0.182 0.000 1.185 12 F CA -0.954 56.797 58.000 -0.416 0.000 1.333 12 F CB 0.318 39.019 39.000 -0.498 0.000 1.152 12 F HN -0.039 nan 8.300 nan 0.000 0.602 13 N N 0.405 119.127 118.700 0.037 0.000 2.388 13 N HA 0.393 5.133 4.740 0.000 0.000 0.176 13 N C -0.394 175.226 175.510 0.184 0.000 1.062 13 N CA 0.435 53.532 53.050 0.078 0.000 0.895 13 N CB 0.438 38.965 38.487 0.067 0.000 1.018 13 N HN 0.876 nan 8.380 nan 0.000 0.456 14 A N -0.406 122.565 122.820 0.253 0.000 2.604 14 A HA 0.686 5.007 4.320 0.000 0.000 0.295 14 A C -1.224 176.348 177.584 -0.021 0.000 1.067 14 A CA -0.439 51.710 52.037 0.187 0.000 0.683 14 A CB 1.136 20.223 19.000 0.145 0.000 1.281 14 A HN 0.409 nan 8.150 nan 0.000 0.407 15 V N -1.581 118.196 119.914 -0.228 0.000 3.040 15 V HA 1.068 5.188 4.120 0.000 0.000 0.312 15 V C 0.061 175.794 176.094 -0.603 0.000 1.115 15 V CA -0.047 61.912 62.300 -0.568 0.000 0.998 15 V CB 1.427 32.734 31.823 -0.859 0.000 1.042 15 V HN 2.186 nan 8.190 nan 0.000 0.433 16 G N -0.853 107.282 108.800 -1.110 0.000 2.660 16 G HA2 0.952 4.913 3.960 0.000 0.000 0.290 16 G HA3 0.952 4.913 3.960 0.000 0.000 0.290 16 G C -0.448 173.994 174.900 -0.764 0.000 1.432 16 G CA -0.224 44.311 45.100 -0.941 0.000 0.807 16 G HN 2.091 nan 8.290 nan 0.000 0.485 17 G N -1.771 106.839 108.800 -0.316 0.000 2.368 17 G HA2 0.521 4.481 3.960 0.000 0.000 0.303 17 G HA3 0.521 4.481 3.960 0.000 0.000 0.303 17 G C 0.427 175.289 174.900 -0.062 0.000 1.590 17 G CA 0.942 45.963 45.100 -0.132 0.000 0.938 17 G HN 1.510 nan 8.290 nan 0.000 0.675 18 T N -1.166 113.385 114.554 -0.006 0.000 3.009 18 T HA 0.215 4.565 4.350 0.000 0.000 0.258 18 T C 1.254 175.937 174.700 -0.029 0.000 1.063 18 T CA 0.514 62.605 62.100 -0.015 0.000 1.139 18 T CB -0.080 68.788 68.868 -0.000 0.000 0.890 18 T HN 0.842 nan 8.240 nan 0.000 0.471 19 F N 3.997 123.858 119.950 -0.147 0.000 2.604 19 F HA 0.182 4.710 4.527 0.000 0.000 0.393 19 F C 0.073 175.769 175.800 -0.173 0.000 1.043 19 F CA -0.256 57.632 58.000 -0.187 0.000 1.227 19 F CB 0.201 39.027 39.000 -0.289 0.000 1.016 19 F HN 0.038 nan 8.300 nan 0.000 0.556 20 S N 5.358 120.667 115.700 -0.652 0.000 2.416 20 S HA 0.076 4.547 4.470 0.000 0.000 0.302 20 S C 0.330 174.800 174.600 -0.216 0.000 1.120 20 S CA -0.331 57.652 58.200 -0.362 0.000 1.067 20 S CB 0.173 63.172 63.200 -0.336 0.000 1.057 20 S HN 0.678 nan 8.310 nan 0.000 0.518 21 D N 1.252 121.667 120.400 0.025 0.000 2.433 21 D HA 0.201 4.841 4.640 0.000 0.000 0.211 21 D C 1.253 177.612 176.300 0.098 0.000 1.114 21 D CA 0.101 54.222 54.000 0.201 0.000 0.837 21 D CB -0.404 40.559 40.800 0.272 0.000 0.984 21 D HN 0.617 nan 8.370 nan 0.000 0.505 22 G N 0.149 108.946 108.800 -0.005 0.000 2.166 22 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 22 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 22 G C 0.154 174.997 174.900 -0.094 0.000 0.986 22 G CA 0.319 45.396 45.100 -0.039 0.000 0.683 22 G HN 0.382 nan 8.290 nan 0.000 0.527 23 Q N -0.913 118.800 119.800 -0.146 0.000 2.199 23 Q HA 0.733 5.073 4.340 0.000 0.000 0.232 23 Q C 1.586 177.504 176.000 -0.137 0.000 0.969 23 Q CA 0.044 55.720 55.803 -0.212 0.000 0.925 23 Q CB 0.974 29.491 28.738 -0.368 0.000 1.198 23 Q HN 0.506 nan 8.270 nan 0.000 0.494 24 A N 0.776 123.524 122.820 -0.121 0.000 1.969 24 A HA -0.106 4.214 4.320 0.000 0.000 0.218 24 A C 0.529 178.070 177.584 -0.071 0.000 1.169 24 A CA 1.337 53.328 52.037 -0.077 0.000 0.635 24 A CB 0.272 19.239 19.000 -0.055 0.000 0.810 24 A HN 0.510 nan 8.150 nan 0.000 0.445 25 Q N -2.150 117.597 119.800 -0.089 0.000 2.397 25 Q HA 0.344 4.684 4.340 0.000 0.000 0.275 25 Q C -2.396 173.521 176.000 -0.138 0.000 1.090 25 Q CA -2.037 53.709 55.803 -0.094 0.000 0.809 25 Q CB 1.481 30.187 28.738 -0.054 0.000 1.362 25 Q HN 0.024 nan 8.270 nan 0.000 0.431 26 P HA -0.044 nan 4.420 nan 0.000 0.225 26 P C -0.008 177.164 177.300 -0.213 0.000 1.148 26 P CA 0.773 63.760 63.100 -0.189 0.000 0.779 26 P CB 0.411 31.972 31.700 -0.233 0.000 0.780 27 V N -1.121 118.647 119.914 -0.243 0.000 2.760 27 V HA 0.350 4.470 4.120 0.000 0.000 0.309 27 V C -0.061 175.963 176.094 -0.116 0.000 1.077 27 V CA -0.469 61.703 62.300 -0.214 0.000 0.910 27 V CB 2.367 33.970 31.823 -0.368 0.000 1.008 27 V HN -0.171 nan 8.190 nan 0.000 0.424 28 S N 2.130 117.846 115.700 0.026 0.000 2.689 28 S HA 0.825 5.295 4.470 0.000 0.000 0.306 28 S C -0.697 174.052 174.600 0.249 0.000 1.104 28 S CA -0.650 57.611 58.200 0.102 0.000 0.973 28 S CB 2.203 65.415 63.200 0.020 0.000 1.121 28 S HN 0.468 nan 8.310 nan 0.000 0.523 29 V N 2.169 122.247 119.914 0.273 0.000 2.628 29 V HA 0.670 4.790 4.120 0.000 0.000 0.306 29 V C -0.944 175.384 176.094 0.390 0.000 1.045 29 V CA -0.634 61.869 62.300 0.339 0.000 0.905 29 V CB 1.015 32.999 31.823 0.269 0.000 0.997 29 V HN 0.949 nan 8.190 nan 0.000 0.436 30 Y N 0.834 121.234 120.300 0.166 0.000 2.689 30 Y HA 0.848 5.398 4.550 0.000 0.000 0.333 30 Y C -0.714 175.270 175.900 0.140 0.000 1.190 30 Y CA -0.923 57.263 58.100 0.144 0.000 1.063 30 Y CB 2.105 40.657 38.460 0.153 0.000 1.294 30 Y HN 0.414 nan 8.280 nan 0.000 0.466 31 T N 2.181 116.689 114.554 -0.078 0.000 2.861 31 T HA 0.584 4.934 4.350 0.000 0.000 0.287 31 T C -1.803 172.790 174.700 -0.179 0.000 1.003 31 T CA -0.728 61.260 62.100 -0.187 0.000 0.977 31 T CB 1.622 70.467 68.868 -0.039 0.000 0.996 31 T HN 0.739 nan 8.240 nan 0.000 0.448 32 V N 4.276 124.084 119.914 -0.177 0.000 2.711 32 V HA 0.413 4.534 4.120 0.000 0.000 0.304 32 V C -0.804 175.314 176.094 0.040 0.000 1.097 32 V CA -0.663 61.626 62.300 -0.018 0.000 0.906 32 V CB 1.531 33.378 31.823 0.040 0.000 1.015 32 V HN 0.956 nan 8.190 nan 0.000 0.427 33 N N 4.548 123.277 118.700 0.048 0.000 2.725 33 N HA -0.196 4.544 4.740 0.000 0.000 0.249 33 N C 1.065 176.597 175.510 0.036 0.000 1.103 33 N CA 1.930 55.010 53.050 0.050 0.000 0.707 33 N CB -1.228 37.303 38.487 0.074 0.000 1.043 33 N HN 1.927 nan 8.380 nan 0.000 0.553 34 G N -1.107 107.703 108.800 0.016 0.000 2.162 34 G HA2 -0.352 3.609 3.960 0.000 0.000 0.260 34 G HA3 -0.352 3.609 3.960 0.000 0.000 0.260 34 G C -0.116 174.774 174.900 -0.017 0.000 0.976 34 G CA 0.476 45.577 45.100 0.001 0.000 0.655 34 G HN 0.637 nan 8.290 nan 0.000 0.533 35 N N 1.150 119.837 118.700 -0.022 0.000 2.439 35 N HA 0.491 5.231 4.740 0.000 0.000 0.249 35 N C -0.210 175.216 175.510 -0.140 0.000 1.003 35 N CA -0.163 52.840 53.050 -0.078 0.000 0.942 35 N CB 1.155 39.606 38.487 -0.060 0.000 1.115 35 N HN 0.111 nan 8.380 nan 0.000 0.505 36 T N 1.667 116.148 114.554 -0.121 0.000 2.856 36 T HA 0.612 4.962 4.350 0.000 0.000 0.292 36 T C -0.051 174.585 174.700 -0.108 0.000 0.980 36 T CA -0.352 61.686 62.100 -0.104 0.000 1.091 36 T CB 1.016 69.865 68.868 -0.032 0.000 0.936 36 T HN 0.570 nan 8.240 nan 0.000 0.503 37 A N 2.708 125.497 122.820 -0.051 0.000 2.606 37 A HA 0.764 5.084 4.320 0.000 0.000 0.293 37 A C -0.553 177.244 177.584 0.355 0.000 1.082 37 A CA -1.058 51.028 52.037 0.082 0.000 0.685 37 A CB 1.057 20.064 19.000 0.011 0.000 1.284 37 A HN 0.965 nan 8.150 nan 0.000 0.408 38 I N 0.297 121.118 120.570 0.417 0.000 2.428 38 I HA 0.688 4.859 4.170 0.000 0.000 0.289 38 I C -0.217 176.170 176.117 0.450 0.000 1.019 38 I CA -0.519 61.043 61.300 0.437 0.000 1.351 38 I CB 1.185 39.416 38.000 0.384 0.000 1.412 38 I HN 0.796 nan 8.210 nan 0.000 0.513 39 N N 3.182 122.070 118.700 0.313 0.000 3.278 39 N HA 0.315 5.055 4.740 0.000 0.000 0.307 39 N C -0.418 175.160 175.510 0.113 0.000 1.551 39 N CA -1.053 52.063 53.050 0.110 0.000 0.794 39 N CB 0.128 38.476 38.487 -0.232 0.000 1.770 39 N HN 0.795 nan 8.380 nan 0.000 0.612 40 Y N -1.919 118.297 120.300 -0.140 0.000 3.396 40 Y HA -0.170 4.380 4.550 0.000 0.000 0.214 40 Y C -0.295 175.477 175.900 -0.213 0.000 1.203 40 Y CA 0.367 58.441 58.100 -0.044 0.000 1.401 40 Y CB -1.691 36.751 38.460 -0.030 0.000 1.409 40 Y HN 0.309 nan 8.280 nan 0.000 0.594 41 V N 1.254 121.048 119.914 -0.199 0.000 2.408 41 V HA 0.179 4.299 4.120 0.000 0.000 0.267 41 V C 0.435 176.183 176.094 -0.577 0.000 1.047 41 V CA -0.458 61.562 62.300 -0.466 0.000 0.937 41 V CB 1.157 32.494 31.823 -0.810 0.000 0.999 41 V HN 0.319 nan 8.190 nan 0.000 0.472 42 N N 2.589 120.903 118.700 -0.644 0.000 2.483 42 N HA 0.373 5.113 4.740 0.000 0.000 0.285 42 N C -0.322 174.843 175.510 -0.576 0.000 1.210 42 N CA -0.847 51.716 53.050 -0.813 0.000 0.931 42 N CB 0.732 38.550 38.487 -1.115 0.000 1.220 42 N HN 0.735 nan 8.380 nan 0.000 0.542 43 Q N 0.245 119.729 119.800 -0.527 0.000 2.269 43 Q HA 0.113 4.453 4.340 0.000 0.000 0.300 43 Q C 0.681 176.568 176.000 -0.189 0.000 1.070 43 Q CA 1.134 56.751 55.803 -0.309 0.000 0.957 43 Q CB -0.099 28.510 28.738 -0.215 0.000 1.131 43 Q HN 0.886 nan 8.270 nan 0.000 0.377 44 G N 3.542 112.260 108.800 -0.135 0.000 2.225 44 G HA2 -0.224 3.737 3.960 0.000 0.000 0.254 44 G HA3 -0.224 3.737 3.960 0.000 0.000 0.254 44 G C -0.292 174.690 174.900 0.138 0.000 0.988 44 G CA 0.139 45.307 45.100 0.113 0.000 0.625 44 G HN 0.699 nan 8.290 nan 0.000 0.527 45 D N 0.162 120.515 120.400 -0.078 0.000 2.357 45 D HA 0.585 5.225 4.640 0.000 0.000 0.242 45 D C 0.410 176.721 176.300 0.018 0.000 1.153 45 D CA 0.914 54.829 54.000 -0.141 0.000 0.918 45 D CB 0.572 41.184 40.800 -0.314 0.000 1.181 45 D HN 0.681 nan 8.370 nan 0.000 0.435 46 Y N -2.081 118.168 120.300 -0.085 0.000 2.638 46 Y HA 0.696 5.246 4.550 0.000 0.000 0.335 46 Y C -1.752 174.072 175.900 -0.128 0.000 1.155 46 Y CA -1.530 56.540 58.100 -0.050 0.000 1.046 46 Y CB 0.986 39.402 38.460 -0.072 0.000 1.303 46 Y HN 0.348 nan 8.280 nan 0.000 0.460 47 A N 1.856 124.754 122.820 0.130 0.000 2.381 47 A HA 0.665 4.985 4.320 0.000 0.000 0.299 47 A C -1.919 175.680 177.584 0.024 0.000 1.049 47 A CA -0.662 51.339 52.037 -0.060 0.000 0.715 47 A CB 1.103 20.107 19.000 0.006 0.000 1.222 47 A HN 0.686 nan 8.150 nan 0.000 0.428 48 D N 1.010 121.356 120.400 -0.090 0.000 2.192 48 D HA 0.613 5.253 4.640 0.000 0.000 0.246 48 D C -1.178 175.006 176.300 -0.195 0.000 1.042 48 D CA 0.597 54.607 54.000 0.015 0.000 0.847 48 D CB 1.126 42.037 40.800 0.186 0.000 1.186 48 D HN 0.436 nan 8.370 nan 0.000 0.461 49 Y N -0.267 120.180 120.300 0.246 0.000 2.499 49 Y HA 0.420 4.970 4.550 0.000 0.000 0.347 49 Y C 0.464 176.490 175.900 0.211 0.000 0.987 49 Y CA -0.945 57.302 58.100 0.246 0.000 1.044 49 Y CB 2.080 40.725 38.460 0.309 0.000 1.245 49 Y HN 0.017 nan 8.280 nan 0.000 0.461 50 T N 4.105 118.837 114.554 0.296 0.000 2.771 50 T HA 0.580 4.930 4.350 0.000 0.000 0.281 50 T C -0.767 174.051 174.700 0.197 0.000 0.982 50 T CA -0.384 61.842 62.100 0.209 0.000 0.978 50 T CB 0.481 69.428 68.868 0.131 0.000 0.930 50 T HN 0.420 nan 8.240 nan 0.000 0.447 51 I N 2.648 123.327 120.570 0.182 0.000 2.447 51 I HA 0.562 4.732 4.170 0.000 0.000 0.287 51 I C -0.165 176.012 176.117 0.101 0.000 1.023 51 I CA -0.878 60.509 61.300 0.145 0.000 1.083 51 I CB 1.308 39.420 38.000 0.187 0.000 1.245 51 I HN 0.698 nan 8.210 nan 0.000 0.434 52 A N 7.024 129.877 122.820 0.054 0.000 2.276 52 A HA 0.656 4.976 4.320 0.000 0.000 0.300 52 A C -0.725 176.877 177.584 0.029 0.000 1.235 52 A CA -0.337 51.718 52.037 0.029 0.000 0.867 52 A CB 0.598 19.606 19.000 0.014 0.000 1.137 52 A HN 0.436 nan 8.150 nan 0.000 0.527 53 V N 3.346 123.288 119.914 0.046 0.000 2.326 53 V HA 0.385 4.506 4.120 0.000 0.000 0.281 53 V C 1.146 177.276 176.094 0.060 0.000 1.015 53 V CA 0.221 62.548 62.300 0.046 0.000 0.823 53 V CB 0.640 32.511 31.823 0.080 0.000 1.009 53 V HN 1.098 nan 8.190 nan 0.000 0.436 54 A N 3.906 126.761 122.820 0.058 0.000 1.929 54 A HA -0.026 4.294 4.320 0.000 0.000 0.216 54 A C 1.265 178.895 177.584 0.078 0.000 1.176 54 A CA 1.005 53.077 52.037 0.057 0.000 0.628 54 A CB -0.002 19.026 19.000 0.047 0.000 0.816 54 A HN 0.722 nan 8.150 nan 0.000 0.444 55 Q N -0.056 119.816 119.800 0.120 0.000 2.357 55 Q HA 0.627 4.967 4.340 0.000 0.000 0.266 55 Q C -0.471 175.629 176.000 0.166 0.000 1.021 55 Q CA -0.060 55.818 55.803 0.124 0.000 0.784 55 Q CB 0.948 29.753 28.738 0.113 0.000 1.243 55 Q HN 0.426 nan 8.270 nan 0.000 0.465 56 A N 2.754 125.638 122.820 0.106 0.000 2.498 56 A HA 0.645 4.965 4.320 0.000 0.000 0.239 56 A C 0.462 178.061 177.584 0.025 0.000 1.068 56 A CA 0.835 52.912 52.037 0.066 0.000 0.766 56 A CB -0.056 19.016 19.000 0.120 0.000 1.003 56 A HN 1.066 nan 8.150 nan 0.000 0.497 57 G N 0.381 109.115 108.800 -0.110 0.000 2.328 57 G HA2 0.356 4.316 3.960 0.000 0.000 0.295 57 G HA3 0.356 4.316 3.960 0.000 0.000 0.295 57 G C -1.302 173.532 174.900 -0.110 0.000 1.413 57 G CA -0.759 44.265 45.100 -0.126 0.000 0.817 57 G HN 0.802 nan 8.290 nan 0.000 0.546 58 N N 0.102 118.807 118.700 0.009 0.000 2.602 58 N HA 0.403 5.143 4.740 0.000 0.000 0.238 58 N C -0.895 174.580 175.510 -0.057 0.000 1.084 58 N CA -0.311 52.793 53.050 0.090 0.000 0.952 58 N CB -0.238 38.322 38.487 0.122 0.000 1.244 58 N HN 0.374 nan 8.380 nan 0.000 0.512 59 Y N 0.973 121.217 120.300 -0.093 0.000 2.346 59 Y HA 0.138 4.688 4.550 0.000 0.000 0.330 59 Y C 1.305 177.122 175.900 -0.138 0.000 1.178 59 Y CA -0.079 57.955 58.100 -0.110 0.000 1.331 59 Y CB 0.856 39.241 38.460 -0.126 0.000 1.253 59 Y HN 0.232 nan 8.280 nan 0.000 0.529 60 T N 5.010 119.571 114.554 0.010 0.000 2.897 60 T HA 0.393 4.743 4.350 0.000 0.000 0.294 60 T C -0.097 174.540 174.700 -0.106 0.000 1.004 60 T CA -0.367 61.695 62.100 -0.063 0.000 1.106 60 T CB 0.218 69.050 68.868 -0.059 0.000 0.949 60 T HN 0.343 nan 8.240 nan 0.000 0.520 61 I N 2.369 122.802 120.570 -0.228 0.000 2.336 61 I HA 0.386 4.556 4.170 0.000 0.000 0.292 61 I C 0.318 176.216 176.117 -0.365 0.000 0.991 61 I CA -0.310 60.764 61.300 -0.376 0.000 1.227 61 I CB 1.596 39.207 38.000 -0.649 0.000 1.366 61 I HN 0.478 nan 8.210 nan 0.000 0.466 62 S N 5.711 121.221 115.700 -0.318 0.000 2.561 62 S HA 0.595 5.065 4.470 0.000 0.000 0.303 62 S C -1.119 173.341 174.600 -0.233 0.000 1.110 62 S CA -0.413 57.645 58.200 -0.236 0.000 1.034 62 S CB 0.530 63.678 63.200 -0.087 0.000 1.010 62 S HN 0.312 nan 8.310 nan 0.000 0.482 63 Y N 2.124 122.448 120.300 0.041 0.000 2.387 63 Y HA 0.468 5.018 4.550 0.001 0.000 0.336 63 Y C 0.583 176.515 175.900 0.052 0.000 1.067 63 Y CA -0.841 57.292 58.100 0.055 0.000 1.114 63 Y CB 1.016 39.460 38.460 -0.026 0.000 1.208 63 Y HN 0.416 nan 8.280 nan 0.000 0.458 64 Q N 2.582 122.516 119.800 0.222 0.000 2.503 64 Q HA 0.601 4.942 4.340 0.000 0.000 0.227 64 Q C -0.739 175.407 176.000 0.244 0.000 1.109 64 Q CA -0.310 55.596 55.803 0.171 0.000 0.922 64 Q CB 1.001 29.768 28.738 0.048 0.000 1.249 64 Q HN 0.765 nan 8.270 nan 0.000 0.530 65 A N 0.741 123.756 122.820 0.324 0.000 2.430 65 A HA 0.990 5.310 4.320 0.000 0.000 0.300 65 A C -0.269 177.547 177.584 0.387 0.000 1.124 65 A CA -0.347 51.913 52.037 0.371 0.000 0.766 65 A CB 1.999 21.046 19.000 0.079 0.000 1.328 65 A HN 0.542 nan 8.150 nan 0.000 0.424 66 G N -0.887 108.138 108.800 0.374 0.000 2.690 66 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 66 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 66 G C -1.115 173.851 174.900 0.110 0.000 1.399 66 G CA 0.174 45.348 45.100 0.123 0.000 0.890 66 G HN 1.331 nan 8.290 nan 0.000 0.485 67 S N -1.681 113.922 115.700 -0.161 0.000 2.579 67 S HA 0.675 5.145 4.470 0.000 0.000 0.272 67 S C 0.532 174.534 174.600 -0.997 0.000 1.141 67 S CA 0.302 58.159 58.200 -0.571 0.000 0.843 67 S CB 1.607 64.607 63.200 -0.334 0.000 1.122 67 S HN 1.492 nan 8.310 nan 0.000 0.468 68 G N 0.808 108.340 108.800 -2.114 0.000 3.324 68 G HA2 0.455 4.415 3.960 0.000 0.000 0.251 68 G HA3 0.455 4.415 3.960 0.000 0.000 0.251 68 G C 0.062 174.491 174.900 -0.785 0.000 1.072 68 G CA 0.450 44.661 45.100 -1.482 0.000 0.787 68 G HN 1.176 nan 8.290 nan 0.000 0.537 69 V N -3.569 115.951 119.914 -0.657 0.000 3.141 69 V HA 0.807 4.927 4.120 0.000 0.000 0.312 69 V C -0.446 175.545 176.094 -0.172 0.000 1.157 69 V CA -0.858 61.294 62.300 -0.246 0.000 1.041 69 V CB 1.483 33.289 31.823 -0.029 0.000 1.071 69 V HN -0.112 nan 8.190 nan 0.000 0.441 70 T N 1.692 116.197 114.554 -0.083 0.000 2.837 70 T HA 0.679 5.030 4.350 0.000 0.000 0.285 70 T C 0.835 175.528 174.700 -0.012 0.000 0.984 70 T CA 0.730 62.801 62.100 -0.048 0.000 1.049 70 T CB 0.790 69.637 68.868 -0.036 0.000 0.947 70 T HN 2.150 nan 8.240 nan 0.000 0.472 71 G N 2.100 110.901 108.800 0.001 0.000 2.154 71 G HA2 -0.055 3.905 3.960 0.000 0.000 0.186 71 G HA3 -0.055 3.905 3.960 0.000 0.000 0.186 71 G C 0.312 175.236 174.900 0.041 0.000 1.000 71 G CA -0.418 44.693 45.100 0.019 0.000 0.664 71 G HN 1.082 nan 8.290 nan 0.000 0.513 72 G N 0.135 108.978 108.800 0.071 0.000 2.356 72 G HA2 0.750 4.710 3.960 0.000 0.000 0.298 72 G HA3 0.750 4.710 3.960 0.000 0.000 0.298 72 G C 0.071 175.097 174.900 0.212 0.000 1.145 72 G CA 0.635 45.844 45.100 0.182 0.000 0.850 72 G HN 1.606 nan 8.290 nan 0.000 0.487 73 S N 0.900 116.765 115.700 0.276 0.000 2.536 73 S HA 0.589 5.059 4.470 0.000 0.000 0.271 73 S C -0.791 173.889 174.600 0.134 0.000 1.134 73 S CA -0.836 57.432 58.200 0.113 0.000 0.897 73 S CB 1.574 64.805 63.200 0.051 0.000 1.094 73 S HN 0.508 nan 8.310 nan 0.000 0.473 74 I N 1.999 122.397 120.570 -0.287 0.000 2.304 74 I HA 0.363 4.533 4.170 0.000 0.000 0.291 74 I C 0.329 176.370 176.117 -0.125 0.000 1.018 74 I CA -0.240 60.781 61.300 -0.464 0.000 1.260 74 I CB 1.167 38.387 38.000 -1.299 0.000 1.390 74 I HN 0.790 nan 8.210 nan 0.000 0.475 75 E N 6.951 127.177 120.200 0.043 0.000 2.146 75 E HA 0.296 4.646 4.350 0.000 0.000 0.282 75 E C -1.200 175.488 176.600 0.148 0.000 0.989 75 E CA -0.524 55.958 56.400 0.137 0.000 0.799 75 E CB 1.044 30.878 29.700 0.223 0.000 1.088 75 E HN 0.458 nan 8.360 nan 0.000 0.397 79 N N 3.089 121.676 118.700 -0.188 0.000 2.442 79 N HA 0.318 5.058 4.740 0.000 0.000 0.265 79 N C -0.521 174.835 175.510 -0.257 0.000 1.138 79 N CA 0.217 52.850 53.050 -0.696 0.000 0.956 79 N CB 0.886 38.608 38.487 -1.275 0.000 1.067 79 N HN 0.789 nan 8.380 nan 0.000 0.474 80 E N 2.606 122.690 120.200 -0.193 0.000 2.402 80 E HA 0.231 4.581 4.350 0.000 0.000 0.244 80 E C -0.908 175.634 176.600 -0.097 0.000 0.945 80 E CA -0.605 55.750 56.400 -0.075 0.000 0.774 80 E CB 0.314 30.017 29.700 0.005 0.000 1.296 80 E HN 0.479 nan 8.360 nan 0.000 0.414 81 N N 1.754 120.391 118.700 -0.104 0.000 2.862 81 N HA -0.147 4.593 4.740 0.000 0.000 0.246 81 N C 0.504 175.943 175.510 -0.117 0.000 1.101 81 N CA 0.916 53.914 53.050 -0.086 0.000 0.679 81 N CB -1.425 37.033 38.487 -0.049 0.000 0.986 81 N HN 0.890 nan 8.380 nan 0.000 0.557 82 G N -1.152 107.541 108.800 -0.178 0.000 2.258 82 G HA2 -0.248 3.713 3.960 0.000 0.000 0.274 82 G HA3 -0.248 3.713 3.960 0.000 0.000 0.274 82 G C -0.058 174.710 174.900 -0.220 0.000 1.021 82 G CA 0.895 45.871 45.100 -0.207 0.000 0.798 82 G HN 1.135 nan 8.290 nan 0.000 0.507 83 S N -1.043 114.507 115.700 -0.249 0.000 2.672 83 S HA 0.556 5.026 4.470 0.000 0.000 0.291 83 S C -0.278 174.204 174.600 -0.197 0.000 1.145 83 S CA -0.767 57.333 58.200 -0.166 0.000 1.013 83 S CB 0.637 63.798 63.200 -0.065 0.000 1.017 83 S HN 0.396 nan 8.310 nan 0.000 0.487 84 W N 3.634 124.912 121.300 -0.037 0.000 2.253 84 W HA 0.507 5.167 4.660 0.000 0.000 0.322 84 W C 0.524 177.035 176.519 -0.014 0.000 1.342 84 W CA -0.361 56.961 57.345 -0.038 0.000 1.218 84 W CB 0.650 30.056 29.460 -0.090 0.000 1.205 84 W HN 0.784 nan 8.180 nan 0.000 0.551 85 A N 3.400 126.381 122.820 0.269 0.000 2.273 85 A HA 0.461 4.781 4.320 0.000 0.000 0.315 85 A C -0.235 177.473 177.584 0.206 0.000 1.256 85 A CA -0.626 51.521 52.037 0.183 0.000 0.851 85 A CB 1.011 20.091 19.000 0.134 0.000 1.172 85 A HN 0.432 nan 8.150 nan 0.000 0.508 86 S N 1.818 117.613 115.700 0.159 0.000 2.516 86 S HA 0.201 4.671 4.470 0.000 0.000 0.282 86 S C 0.913 175.609 174.600 0.160 0.000 1.286 86 S CA -0.182 58.110 58.200 0.152 0.000 1.066 86 S CB 0.263 63.532 63.200 0.115 0.000 0.884 86 S HN 0.634 nan 8.310 nan 0.000 0.491 87 K N 2.570 123.094 120.400 0.207 0.000 2.214 87 K HA 0.187 4.507 4.320 0.000 0.000 0.210 87 K C 0.900 177.574 176.600 0.123 0.000 1.036 87 K CA 0.885 57.280 56.287 0.181 0.000 0.958 87 K CB -0.662 31.991 32.500 0.255 0.000 0.973 87 K HN 0.800 nan 8.250 nan 0.000 0.466 88 T N -1.480 113.164 114.554 0.150 0.000 2.883 88 T HA 0.641 4.991 4.350 0.000 0.000 0.301 88 T C -0.738 174.041 174.700 0.133 0.000 1.158 88 T CA -0.836 61.323 62.100 0.099 0.000 1.007 88 T CB 2.047 70.934 68.868 0.031 0.000 1.186 88 T HN -0.179 nan 8.240 nan 0.000 0.499 89 V N 1.631 121.601 119.914 0.094 0.000 2.588 89 V HA 0.722 4.842 4.120 0.000 0.000 0.304 89 V C -0.433 175.693 176.094 0.054 0.000 1.042 89 V CA -0.657 61.691 62.300 0.081 0.000 0.877 89 V CB 2.133 34.001 31.823 0.075 0.000 0.996 89 V HN 1.186 nan 8.190 nan 0.000 0.425 90 T N 3.684 118.251 114.554 0.021 0.000 2.949 90 T HA 0.643 4.993 4.350 0.000 0.000 0.300 90 T C 0.053 174.727 174.700 -0.043 0.000 0.988 90 T CA -0.254 61.852 62.100 0.011 0.000 0.993 90 T CB 1.567 70.484 68.868 0.082 0.000 0.984 90 T HN 0.970 nan 8.240 nan 0.000 0.442 91 A N 2.873 125.686 122.820 -0.012 0.000 2.445 91 A HA 0.583 4.903 4.320 0.000 0.000 0.242 91 A C 0.163 177.727 177.584 -0.034 0.000 1.075 91 A CA -0.341 51.688 52.037 -0.012 0.000 0.777 91 A CB 0.257 19.258 19.000 0.002 0.000 1.013 91 A HN 0.688 nan 8.150 nan 0.000 0.493 92 V N 4.801 124.698 119.914 -0.028 0.000 2.328 92 V HA 0.275 4.396 4.120 0.000 0.000 0.278 92 V C -2.081 173.997 176.094 -0.026 0.000 1.021 92 V CA -1.302 60.977 62.300 -0.036 0.000 0.838 92 V CB 0.965 32.784 31.823 -0.007 0.000 0.999 92 V HN 0.812 nan 8.190 nan 0.000 0.447 93 P HA 0.028 nan 4.420 nan 0.000 0.266 93 P C -0.303 176.945 177.300 -0.086 0.000 1.193 93 P CA -0.029 63.045 63.100 -0.044 0.000 0.770 93 P CB 0.354 32.037 31.700 -0.029 0.000 0.836 94 N N 2.350 120.985 118.700 -0.109 0.000 2.602 94 N HA 0.050 4.790 4.740 0.000 0.000 0.238 94 N C -0.179 175.235 175.510 -0.160 0.000 1.084 94 N CA 0.163 53.105 53.050 -0.180 0.000 0.952 94 N CB -0.100 38.285 38.487 -0.170 0.000 1.244 94 N HN 0.303 nan 8.380 nan 0.000 0.512 95 Q N 1.450 121.148 119.800 -0.169 0.000 2.112 95 Q HA 0.347 4.687 4.340 0.000 0.000 0.222 95 Q C -0.314 175.594 176.000 -0.154 0.000 0.798 95 Q CA -0.411 55.313 55.803 -0.130 0.000 1.060 95 Q CB 1.001 29.690 28.738 -0.082 0.000 1.184 95 Q HN 0.685 nan 8.270 nan 0.000 0.475 96 G N -0.319 108.339 108.800 -0.238 0.000 2.885 96 G HA2 -0.167 3.793 3.960 0.000 0.000 0.685 96 G HA3 -0.167 3.793 3.960 0.000 0.000 0.685 96 G C -0.512 174.257 174.900 -0.219 0.000 1.216 96 G CA -0.989 43.976 45.100 -0.224 0.000 0.790 96 G HN 0.326 nan 8.290 nan 0.000 0.631 97 W N 0.087 121.313 121.300 -0.122 0.000 2.350 97 W HA 0.020 4.680 4.660 0.000 0.000 0.289 97 W C 1.796 178.190 176.519 -0.208 0.000 1.215 97 W CA 1.305 58.577 57.345 -0.122 0.000 1.236 97 W CB 0.220 29.598 29.460 -0.137 0.000 1.130 97 W HN 0.567 nan 8.180 nan 0.000 0.541 98 D N -1.262 119.119 120.400 -0.033 0.000 2.369 98 D HA -0.028 4.612 4.640 0.000 0.000 0.211 98 D C 0.067 176.020 176.300 -0.577 0.000 1.077 98 D CA 0.454 54.288 54.000 -0.278 0.000 0.842 98 D CB -0.378 40.430 40.800 0.014 0.000 0.947 98 D HN 0.007 nan 8.370 nan 0.000 0.509 99 N N 1.134 119.577 118.700 -0.427 0.000 2.918 99 N HA 0.032 4.772 4.740 0.000 0.000 0.247 99 N C -1.098 174.258 175.510 -0.257 0.000 1.117 99 N CA -0.373 52.519 53.050 -0.264 0.000 1.005 99 N CB -0.438 37.970 38.487 -0.132 0.000 1.297 99 N HN -0.253 nan 8.380 nan 0.000 0.513 100 F N 1.266 121.269 119.950 0.087 0.000 2.495 100 F HA 0.298 4.826 4.527 0.000 0.000 0.365 100 F C 1.020 176.858 175.800 0.062 0.000 1.090 100 F CA 0.025 58.078 58.000 0.088 0.000 1.235 100 F CB 0.665 39.722 39.000 0.095 0.000 1.119 100 F HN 0.157 nan 8.300 nan 0.000 0.562 101 Q N 3.725 123.663 119.800 0.231 0.000 2.372 101 Q HA 0.391 4.732 4.340 0.000 0.000 0.273 101 Q C -2.667 173.416 176.000 0.138 0.000 1.078 101 Q CA -2.330 53.556 55.803 0.138 0.000 0.806 101 Q CB 2.302 31.087 28.738 0.079 0.000 1.332 101 Q HN 0.248 nan 8.270 nan 0.000 0.435 102 P HA 0.115 nan 4.420 nan 0.000 0.268 102 P C -0.890 176.462 177.300 0.087 0.000 1.204 102 P CA -0.216 62.936 63.100 0.087 0.000 0.768 102 P CB 0.399 32.130 31.700 0.053 0.000 0.842 103 L N 3.363 124.652 121.223 0.109 0.000 2.439 103 L HA 0.453 4.793 4.340 0.000 0.000 0.270 103 L C -0.823 176.107 176.870 0.100 0.000 0.972 103 L CA -0.728 54.186 54.840 0.123 0.000 0.836 103 L CB 1.344 43.514 42.059 0.184 0.000 1.255 103 L HN 0.161 nan 8.230 nan 0.000 0.404 104 N N 2.968 121.696 118.700 0.047 0.000 2.452 104 N HA 0.254 4.995 4.740 0.000 0.000 0.266 104 N C 0.721 176.235 175.510 0.006 0.000 1.175 104 N CA 0.741 53.787 53.050 -0.007 0.000 0.945 104 N CB 1.697 40.179 38.487 -0.009 0.000 1.063 104 N HN 0.867 nan 8.380 nan 0.000 0.472 105 G N 1.569 110.306 108.800 -0.105 0.000 3.337 105 G HA2 0.409 4.370 3.960 0.000 0.000 0.246 105 G HA3 0.409 4.370 3.960 0.000 0.000 0.246 105 G C 0.763 175.597 174.900 -0.109 0.000 1.131 105 G CA 0.274 45.330 45.100 -0.073 0.000 0.773 105 G HN 0.980 nan 8.290 nan 0.000 0.544 106 G N 0.118 108.861 108.800 -0.095 0.000 2.598 106 G HA2 0.106 4.067 3.960 0.000 0.000 0.244 106 G HA3 0.106 4.067 3.960 0.000 0.000 0.244 106 G C 0.129 174.942 174.900 -0.146 0.000 1.302 106 G CA 0.229 45.273 45.100 -0.093 0.000 0.903 106 G HN 1.651 nan 8.290 nan 0.000 0.575 107 S N -2.151 113.476 115.700 -0.123 0.000 2.599 107 S HA 0.818 5.289 4.470 0.000 0.000 0.287 107 S C -0.814 173.713 174.600 -0.122 0.000 1.105 107 S CA 0.089 58.218 58.200 -0.120 0.000 0.899 107 S CB 2.228 65.396 63.200 -0.053 0.000 1.100 107 S HN 2.312 nan 8.310 nan 0.000 0.482 108 V N 1.964 121.814 119.914 -0.107 0.000 2.733 108 V HA 0.555 4.676 4.120 0.000 0.000 0.306 108 V C -1.938 174.185 176.094 0.049 0.000 1.084 108 V CA -0.811 61.453 62.300 -0.059 0.000 0.905 108 V CB 1.776 33.481 31.823 -0.196 0.000 1.010 108 V HN 1.011 nan 8.190 nan 0.000 0.424 109 Y N 6.926 127.233 120.300 0.012 0.000 2.393 109 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 109 Y C -0.618 175.293 175.900 0.018 0.000 1.029 109 Y CA -0.186 57.940 58.100 0.043 0.000 1.239 109 Y CB 0.901 39.380 38.460 0.032 0.000 1.170 109 Y HN 0.620 nan 8.280 nan 0.000 0.515 110 L N 6.857 127.646 121.223 -0.723 0.000 2.349 110 L HA 0.414 4.754 4.340 0.000 0.000 0.278 110 L C 0.040 176.526 176.870 -0.640 0.000 0.996 110 L CA -0.902 53.560 54.840 -0.631 0.000 0.825 110 L CB 1.751 43.515 42.059 -0.493 0.000 1.243 110 L HN 0.714 nan 8.230 nan 0.000 0.412 111 S N 1.933 117.494 115.700 -0.232 0.000 2.589 111 S HA 0.544 5.014 4.470 0.000 0.000 0.265 111 S C 0.391 175.105 174.600 0.190 0.000 1.342 111 S CA -0.705 57.542 58.200 0.079 0.000 1.005 111 S CB 1.280 64.643 63.200 0.271 0.000 0.909 111 S HN 0.680 nan 8.310 nan 0.000 0.555 112 A N 1.453 124.349 122.820 0.127 0.000 2.524 112 A HA 0.606 4.926 4.320 0.000 0.000 0.250 112 A C 1.056 178.669 177.584 0.048 0.000 1.078 112 A CA 0.390 52.484 52.037 0.095 0.000 0.761 112 A CB -1.181 17.863 19.000 0.074 0.000 1.012 112 A HN 2.065 nan 8.150 nan 0.000 0.500 113 G N 0.809 109.607 108.800 -0.004 0.000 2.302 113 G HA2 0.390 4.350 3.960 0.000 0.000 0.264 113 G HA3 0.390 4.350 3.960 0.000 0.000 0.264 113 G C -0.639 174.128 174.900 -0.221 0.000 1.335 113 G CA -0.134 44.892 45.100 -0.124 0.000 0.982 113 G HN 1.016 nan 8.290 nan 0.000 0.473 114 T N 0.811 115.160 114.554 -0.340 0.000 2.792 114 T HA 0.717 5.067 4.350 0.000 0.000 0.280 114 T C -0.916 173.537 174.700 -0.412 0.000 0.990 114 T CA -0.208 61.741 62.100 -0.251 0.000 0.960 114 T CB 1.164 69.965 68.868 -0.112 0.000 0.939 114 T HN 0.596 nan 8.240 nan 0.000 0.439 115 H N 1.304 120.396 119.070 0.037 0.000 2.572 115 H HA 0.446 5.002 4.556 0.000 0.000 0.359 115 H C -0.416 174.964 175.328 0.088 0.000 1.134 115 H CA -1.046 55.032 56.048 0.051 0.000 1.187 115 H CB 1.221 31.022 29.762 0.065 0.000 1.597 115 H HN 0.233 nan 8.280 nan 0.000 0.524 116 Q N 2.158 122.073 119.800 0.192 0.000 2.303 116 Q HA 0.340 4.680 4.340 0.000 0.000 0.257 116 Q C -0.616 175.607 176.000 0.371 0.000 0.941 116 Q CA -0.574 55.367 55.803 0.229 0.000 0.931 116 Q CB 2.131 30.928 28.738 0.099 0.000 1.215 116 Q HN 0.317 nan 8.270 nan 0.000 0.437 117 V N 3.184 123.330 119.914 0.386 0.000 2.513 117 V HA 0.502 4.623 4.120 0.000 0.000 0.299 117 V C 0.050 176.250 176.094 0.175 0.000 1.035 117 V CA -0.780 61.647 62.300 0.213 0.000 0.889 117 V CB 2.056 33.863 31.823 -0.026 0.000 0.988 117 V HN 0.637 nan 8.190 nan 0.000 0.440 118 R N 4.636 125.036 120.500 -0.166 0.000 2.534 118 R HA 0.679 5.019 4.340 0.000 0.000 0.301 118 R C -1.706 174.421 176.300 -0.288 0.000 0.961 118 R CA -0.675 55.203 56.100 -0.371 0.000 0.871 118 R CB 1.317 30.912 30.300 -1.176 0.000 1.170 118 R HN 0.699 nan 8.270 nan 0.000 0.446 119 L N 4.464 125.665 121.223 -0.036 0.000 2.287 119 L HA 0.408 4.748 4.340 0.000 0.000 0.287 119 L C -0.631 176.394 176.870 0.259 0.000 1.022 119 L CA -0.942 53.922 54.840 0.040 0.000 0.814 119 L CB 1.355 43.463 42.059 0.081 0.000 1.217 119 L HN 0.688 nan 8.230 nan 0.000 0.420 120 H N 2.141 121.300 119.070 0.148 0.000 2.538 120 H HA 0.466 5.023 4.556 0.000 0.000 0.353 120 H C 0.103 175.618 175.328 0.312 0.000 1.109 120 H CA -0.603 55.545 56.048 0.166 0.000 1.192 120 H CB 2.116 31.875 29.762 -0.005 0.000 1.555 120 H HN 0.594 nan 8.280 nan 0.000 0.518 121 G N 2.999 111.657 108.800 -0.236 0.000 2.690 121 G HA2 0.382 4.343 3.960 0.000 0.000 0.294 121 G HA3 0.382 4.343 3.960 0.000 0.000 0.294 121 G C 0.508 175.092 174.900 -0.526 0.000 0.793 121 G CA 0.160 45.094 45.100 -0.278 0.000 1.818 121 G HN 0.841 nan 8.290 nan 0.000 0.515 122 A N 2.275 124.931 122.820 -0.273 0.000 2.267 122 A HA 0.551 4.871 4.320 0.000 0.000 0.213 122 A C 1.597 179.155 177.584 -0.044 0.000 1.192 122 A CA 0.627 52.538 52.037 -0.210 0.000 0.851 122 A CB 0.170 19.176 19.000 0.010 0.000 0.881 122 A HN 0.761 nan 8.150 nan 0.000 0.494 123 G N -0.725 108.066 108.800 -0.016 0.000 2.535 123 G HA2 0.336 4.297 3.960 0.000 0.000 0.282 123 G HA3 0.336 4.297 3.960 0.000 0.000 0.282 123 G C 1.105 175.998 174.900 -0.012 0.000 1.350 123 G CA 0.511 45.618 45.100 0.012 0.000 1.039 123 G HN 0.555 nan 8.290 nan 0.000 0.509 124 S N -1.187 114.514 115.700 0.001 0.000 2.478 124 S HA 0.029 4.499 4.470 0.000 0.000 0.222 124 S C 0.977 175.569 174.600 -0.013 0.000 1.008 124 S CA -0.091 58.108 58.200 -0.001 0.000 0.928 124 S CB -0.149 63.057 63.200 0.011 0.000 0.781 124 S HN 0.483 nan 8.310 nan 0.000 0.518 125 N N 2.092 120.784 118.700 -0.014 0.000 2.530 125 N HA 0.189 4.929 4.740 0.000 0.000 0.273 125 N C 0.308 175.759 175.510 -0.098 0.000 1.173 125 N CA -0.113 52.933 53.050 -0.008 0.000 0.967 125 N CB 0.666 39.178 38.487 0.041 0.000 1.109 125 N HN 0.052 nan 8.380 nan 0.000 0.453 126 N N 1.567 120.193 118.700 -0.124 0.000 2.091 126 N HA -0.178 4.563 4.740 0.000 0.000 0.193 126 N C -0.398 174.592 175.510 -0.866 0.000 1.021 126 N CA 1.335 54.116 53.050 -0.449 0.000 0.862 126 N CB -0.093 38.203 38.487 -0.318 0.000 1.018 126 N HN 0.522 nan 8.380 nan 0.000 0.429 127 W N 0.285 121.429 121.300 -0.261 0.000 2.520 127 W HA 0.398 5.059 4.660 0.000 0.000 0.323 127 W C 1.302 177.786 176.519 -0.058 0.000 1.062 127 W CA -0.799 56.437 57.345 -0.182 0.000 1.215 127 W CB 1.201 30.672 29.460 0.019 0.000 1.340 127 W HN -0.153 nan 8.180 nan 0.000 0.516 128 Q N 1.877 121.704 119.800 0.045 0.000 2.527 128 Q HA 0.271 4.611 4.340 0.000 0.000 0.194 128 Q C -0.024 176.054 176.000 0.130 0.000 0.963 128 Q CA 0.966 56.686 55.803 -0.138 0.000 0.861 128 Q CB 0.715 28.992 28.738 -0.769 0.000 1.051 128 Q HN 0.667 nan 8.270 nan 0.000 0.605 129 W N -0.421 121.094 121.300 0.359 0.000 3.057 129 W HA 0.484 5.144 4.660 0.000 0.000 0.328 129 W C -1.393 175.389 176.519 0.439 0.000 1.232 129 W CA -0.788 56.776 57.345 0.366 0.000 1.187 129 W CB 0.003 29.535 29.460 0.120 0.000 1.417 129 W HN -0.088 nan 8.180 nan 0.000 0.569 130 N N 1.149 120.358 118.700 0.847 0.000 2.370 130 N HA 0.707 5.447 4.740 0.000 0.000 0.303 130 N C -1.619 174.399 175.510 0.846 0.000 1.103 130 N CA -0.661 52.868 53.050 0.799 0.000 0.848 130 N CB 2.215 41.195 38.487 0.822 0.000 1.235 130 N HN 0.457 nan 8.380 nan 0.000 0.496 131 L N 1.360 122.995 121.223 0.687 0.000 2.441 131 L HA 0.348 4.688 4.340 0.000 0.000 0.270 131 L C 0.552 177.498 176.870 0.127 0.000 0.973 131 L CA -0.350 54.738 54.840 0.413 0.000 0.842 131 L CB 1.635 43.950 42.059 0.427 0.000 1.239 131 L HN 0.483 nan 8.230 nan 0.000 0.406 132 D N 3.075 123.319 120.400 -0.260 0.000 2.110 132 D HA 0.006 4.646 4.640 0.000 0.000 0.202 132 D C 0.057 176.301 176.300 -0.093 0.000 0.975 132 D CA 1.632 55.389 54.000 -0.405 0.000 0.839 132 D CB 0.516 40.866 40.800 -0.750 0.000 0.996 132 D HN 0.683 nan 8.370 nan 0.000 0.464 133 K N -1.994 118.400 120.400 -0.010 0.000 2.617 133 K HA 0.432 4.752 4.320 0.000 0.000 0.293 133 K C -1.360 175.342 176.600 0.169 0.000 1.034 133 K CA -1.035 55.266 56.287 0.023 0.000 0.884 133 K CB 0.948 33.396 32.500 -0.087 0.000 1.541 133 K HN 0.020 nan 8.250 nan 0.000 0.409 134 F N -1.529 118.413 119.950 -0.013 0.000 2.599 134 F HA 0.756 5.284 4.527 0.000 0.000 0.311 134 F C -1.334 174.418 175.800 -0.081 0.000 1.076 134 F CA -0.739 57.242 58.000 -0.033 0.000 0.937 134 F CB 2.453 41.466 39.000 0.022 0.000 1.282 134 F HN 0.433 nan 8.300 nan 0.000 0.460 135 T N 3.444 117.999 114.554 0.002 0.000 2.861 135 T HA 0.617 4.967 4.350 0.000 0.000 0.287 135 T C -0.833 173.869 174.700 0.004 0.000 1.003 135 T CA -0.556 61.504 62.100 -0.067 0.000 0.977 135 T CB 1.589 70.424 68.868 -0.055 0.000 0.996 135 T HN 0.610 nan 8.240 nan 0.000 0.448 136 L N 2.554 123.780 121.223 0.005 0.000 2.296 136 L HA 0.632 4.972 4.340 0.000 0.000 0.286 136 L C -0.051 176.938 176.870 0.199 0.000 1.023 136 L CA -0.567 54.306 54.840 0.055 0.000 0.812 136 L CB 1.608 43.611 42.059 -0.093 0.000 1.223 136 L HN 0.588 nan 8.230 nan 0.000 0.421 137 S N 2.139 117.988 115.700 0.249 0.000 2.561 137 S HA 0.478 4.948 4.470 0.000 0.000 0.303 137 S C -0.668 173.932 174.600 -0.000 0.000 1.110 137 S CA -0.751 57.542 58.200 0.155 0.000 1.034 137 S CB 1.904 65.123 63.200 0.030 0.000 1.010 137 S HN 0.599 nan 8.310 nan 0.000 0.482 138 N N 0.000 118.574 118.700 -0.210 0.000 1.763 138 N HA 0.000 4.740 4.740 0.000 0.000 0.220 138 N CA 0.000 52.772 53.050 -0.463 0.000 0.885 138 N CB 0.000 37.920 38.487 -0.945 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667