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 3cxj_1_D DATA FIRST_RESID 3 DATA SEQUENCE LSQEXIKKWL DEEGFLRXEV PDENARFHYV VNYPEDHVID IIQPAGKDDX DATA SEQUENCE ILIACATSVS PEHQAGIRAL SXEKRTEFIW KVRFTLNRFG VDFQLDHPEN DATA SEQUENCE VLNSYLVTDE IFFDGLSKDR LISSIKNVFR AKLQVXWXIQ ERFG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.682 176.870 -0.313 0.000 1.165 3 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 3 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 4 S N 0.104 115.583 115.700 -0.368 0.000 2.368 4 S HA -0.176 4.294 4.470 0.000 0.000 0.224 4 S C 1.551 175.837 174.600 -0.525 0.000 1.029 4 S CA 1.735 59.600 58.200 -0.558 0.000 0.988 4 S CB -0.222 62.330 63.200 -1.080 0.000 0.838 4 S HN 0.628 nan 8.310 nan 0.000 0.462 5 Q N 0.908 120.419 119.800 -0.482 0.000 2.084 5 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 5 Q C 0.348 176.061 176.000 -0.478 0.000 0.978 5 Q CA 0.939 56.325 55.803 -0.695 0.000 0.844 5 Q CB 0.017 28.263 28.738 -0.819 0.000 0.898 5 Q HN 0.301 nan 8.270 nan 0.000 0.426 9 K N 2.728 122.906 120.400 -0.371 0.000 2.032 9 K HA -0.172 4.148 4.320 0.000 0.000 0.209 9 K C 1.846 178.230 176.600 -0.361 0.000 1.048 9 K CA 2.408 58.386 56.287 -0.515 0.000 0.927 9 K CB -0.239 32.033 32.500 -0.381 0.000 0.712 9 K HN 0.241 nan 8.250 nan 0.000 0.441 10 K N -0.720 119.458 120.400 -0.370 0.000 2.009 10 K HA -0.168 4.152 4.320 0.000 0.000 0.210 10 K C 1.921 178.440 176.600 -0.135 0.000 1.049 10 K CA 1.758 57.876 56.287 -0.283 0.000 0.929 10 K CB -0.306 31.969 32.500 -0.376 0.000 0.714 10 K HN 0.247 nan 8.250 nan 0.000 0.440 11 W N 1.335 122.548 121.300 -0.145 0.000 2.355 11 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 11 W C 2.037 178.434 176.519 -0.203 0.000 1.206 11 W CA 0.612 57.860 57.345 -0.162 0.000 1.284 11 W CB -1.090 28.277 29.460 -0.155 0.000 1.145 11 W HN 0.124 nan 8.180 nan 0.000 0.502 12 L N -0.034 121.211 121.223 0.036 0.000 2.042 12 L HA -0.239 4.102 4.340 0.000 0.000 0.210 12 L C 2.130 178.991 176.870 -0.014 0.000 1.076 12 L CA 1.524 56.350 54.840 -0.023 0.000 0.749 12 L CB -0.956 41.095 42.059 -0.013 0.000 0.893 12 L HN -0.116 nan 8.230 nan 0.000 0.432 13 D N -0.007 120.362 120.400 -0.052 0.000 2.178 13 D HA -0.152 4.488 4.640 0.000 0.000 0.202 13 D C 2.120 178.414 176.300 -0.009 0.000 0.974 13 D CA 0.997 54.978 54.000 -0.033 0.000 0.841 13 D CB 0.023 40.780 40.800 -0.072 0.000 0.953 13 D HN 0.429 nan 8.370 nan 0.000 0.478 14 E N 0.315 120.507 120.200 -0.014 0.000 2.204 14 E HA -0.110 4.240 4.350 0.000 0.000 0.194 14 E C 1.335 177.921 176.600 -0.024 0.000 0.989 14 E CA 0.624 57.019 56.400 -0.009 0.000 0.824 14 E CB 0.158 29.866 29.700 0.012 0.000 0.756 14 E HN 0.196 nan 8.360 nan 0.000 0.477 15 E N -0.689 119.471 120.200 -0.067 0.000 2.472 15 E HA 0.066 4.416 4.350 0.000 0.000 0.196 15 E C 1.217 177.925 176.600 0.180 0.000 1.033 15 E CA 0.547 56.901 56.400 -0.076 0.000 0.886 15 E CB 1.064 30.457 29.700 -0.512 0.000 0.944 15 E HN 0.352 nan 8.360 nan 0.000 0.492 16 G N 0.826 109.734 108.800 0.180 0.000 2.176 16 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 16 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 16 G C 0.809 175.896 174.900 0.312 0.000 0.979 16 G CA 0.352 45.581 45.100 0.214 0.000 0.641 16 G HN 0.210 nan 8.290 nan 0.000 0.530 17 F N 0.440 120.397 119.950 0.012 0.000 2.039 17 F HA 0.264 4.792 4.527 0.000 0.000 0.294 17 F C 1.970 177.780 175.800 0.016 0.000 1.130 17 F CA 0.551 58.567 58.000 0.026 0.000 1.189 17 F CB -0.786 38.219 39.000 0.009 0.000 0.983 17 F HN 0.168 nan 8.300 nan 0.000 0.471 18 L N 2.554 123.898 121.223 0.201 0.000 2.810 18 L HA -0.134 4.206 4.340 0.000 0.000 0.279 18 L C 0.620 177.524 176.870 0.055 0.000 1.144 18 L CA 0.374 55.251 54.840 0.061 0.000 0.998 18 L CB -0.298 41.716 42.059 -0.074 0.000 1.342 18 L HN 0.182 nan 8.230 nan 0.000 0.473 22 V N 3.722 123.677 119.914 0.068 0.000 2.733 22 V HA 0.498 4.618 4.120 0.000 0.000 0.306 22 V C -2.612 173.417 176.094 -0.109 0.000 1.084 22 V CA -1.848 60.419 62.300 -0.055 0.000 0.905 22 V CB 2.154 33.888 31.823 -0.147 0.000 1.010 22 V HN 0.569 nan 8.190 nan 0.000 0.424 23 P HA 0.193 nan 4.420 nan 0.000 0.260 23 P C -1.368 175.871 177.300 -0.102 0.000 1.172 23 P CA 0.542 63.605 63.100 -0.061 0.000 0.760 23 P CB 0.193 31.868 31.700 -0.041 0.000 0.773 24 D N 2.751 123.110 120.400 -0.068 0.000 2.616 24 D HA 0.043 4.684 4.640 0.000 0.000 0.238 24 D C 0.645 176.929 176.300 -0.026 0.000 1.354 24 D CA -0.342 53.621 54.000 -0.061 0.000 0.970 24 D CB 1.051 41.830 40.800 -0.035 0.000 1.369 24 D HN 0.126 nan 8.370 nan 0.000 0.585 25 E N 1.819 122.003 120.200 -0.026 0.000 2.265 25 E HA -0.079 4.271 4.350 0.000 0.000 0.196 25 E C 0.506 177.097 176.600 -0.014 0.000 0.996 25 E CA 0.681 57.071 56.400 -0.017 0.000 0.832 25 E CB 0.268 29.958 29.700 -0.017 0.000 0.756 25 E HN 0.442 nan 8.360 nan 0.000 0.491 26 N N 0.050 118.741 118.700 -0.015 0.000 2.251 26 N HA 0.180 4.920 4.740 0.000 0.000 0.217 26 N C -0.447 175.046 175.510 -0.028 0.000 1.124 26 N CA 0.111 53.150 53.050 -0.019 0.000 0.843 26 N CB 1.109 39.586 38.487 -0.017 0.000 1.024 26 N HN -0.040 nan 8.380 nan 0.000 0.501 27 A N 0.005 122.809 122.820 -0.027 0.000 2.486 27 A HA 0.478 4.798 4.320 0.000 0.000 0.300 27 A C 0.859 178.423 177.584 -0.033 0.000 1.048 27 A CA -0.624 51.377 52.037 -0.059 0.000 0.696 27 A CB 1.664 20.615 19.000 -0.082 0.000 1.278 27 A HN -0.090 nan 8.150 nan 0.000 0.405 28 R N 0.337 120.820 120.500 -0.027 0.000 2.073 28 R HA -0.031 4.309 4.340 0.000 0.000 0.234 28 R C 0.270 176.660 176.300 0.149 0.000 1.134 28 R CA 2.022 58.168 56.100 0.076 0.000 0.952 28 R CB -0.778 29.613 30.300 0.152 0.000 0.850 28 R HN 0.817 nan 8.270 nan 0.000 0.433 29 F N -2.763 117.134 119.950 -0.088 0.000 2.692 29 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 29 F C -0.687 175.015 175.800 -0.164 0.000 1.123 29 F CA -1.451 56.439 58.000 -0.184 0.000 0.961 29 F CB 1.402 40.202 39.000 -0.333 0.000 1.383 29 F HN -0.101 nan 8.300 nan 0.000 0.483 30 H N 1.102 119.984 119.070 -0.313 0.000 3.289 30 H HA 0.291 4.847 4.556 0.000 0.000 0.330 30 H C -2.330 172.913 175.328 -0.142 0.000 1.187 30 H CA -0.739 55.129 56.048 -0.299 0.000 1.601 30 H CB 0.472 30.133 29.762 -0.169 0.000 1.997 30 H HN 0.662 nan 8.280 nan 0.000 0.489 31 Y N 2.575 123.024 120.300 0.248 0.000 2.352 31 Y HA 0.414 4.964 4.550 0.000 0.000 0.326 31 Y C 0.401 176.424 175.900 0.206 0.000 1.166 31 Y CA -0.698 57.555 58.100 0.256 0.000 1.182 31 Y CB 1.637 40.239 38.460 0.236 0.000 1.216 31 Y HN 0.228 nan 8.280 nan 0.000 0.474 32 V N 4.033 124.169 119.914 0.370 0.000 2.398 32 V HA 0.483 4.603 4.120 0.000 0.000 0.286 32 V C -0.416 175.772 176.094 0.157 0.000 1.026 32 V CA -0.825 61.608 62.300 0.222 0.000 0.868 32 V CB 1.464 33.385 31.823 0.164 0.000 0.982 32 V HN 0.526 nan 8.190 nan 0.000 0.443 33 V N 4.036 124.013 119.914 0.105 0.000 2.667 33 V HA 0.477 4.598 4.120 0.000 0.000 0.308 33 V C -0.235 175.845 176.094 -0.023 0.000 1.048 33 V CA -0.781 61.566 62.300 0.078 0.000 0.928 33 V CB 2.133 34.035 31.823 0.131 0.000 1.004 33 V HN 0.879 nan 8.190 nan 0.000 0.444 34 N N 2.744 121.413 118.700 -0.052 0.000 2.898 34 N HA 0.414 5.154 4.740 0.000 0.000 0.245 34 N C -1.565 173.826 175.510 -0.197 0.000 1.185 34 N CA -0.258 52.725 53.050 -0.111 0.000 0.879 34 N CB 0.487 38.936 38.487 -0.064 0.000 1.157 34 N HN 0.681 nan 8.380 nan 0.000 0.503 35 Y N 3.016 123.075 120.300 -0.401 0.000 2.386 35 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 35 Y C -2.544 173.102 175.900 -0.423 0.000 1.002 35 Y CA -2.090 55.657 58.100 -0.589 0.000 1.068 35 Y CB 1.626 39.483 38.460 -1.005 0.000 1.203 35 Y HN 0.284 nan 8.280 nan 0.000 0.443 36 P HA -0.105 nan 4.420 nan 0.000 0.323 36 P C 0.356 177.385 177.300 -0.451 0.000 1.374 36 P CA 0.896 63.333 63.100 -1.105 0.000 0.798 36 P CB 0.591 31.732 31.700 -0.932 0.000 1.763 37 E N -0.582 119.462 120.200 -0.259 0.000 2.106 37 E HA -0.169 4.181 4.350 0.000 0.000 0.192 37 E C 0.845 177.385 176.600 -0.099 0.000 0.984 37 E CA 1.364 57.681 56.400 -0.137 0.000 0.806 37 E CB -0.602 29.055 29.700 -0.072 0.000 0.750 37 E HN 0.255 nan 8.360 nan 0.000 0.458 38 D N -0.184 120.169 120.400 -0.077 0.000 2.431 38 D HA 0.040 4.681 4.640 0.000 0.000 0.213 38 D C -0.455 175.830 176.300 -0.026 0.000 1.130 38 D CA -0.080 53.895 54.000 -0.043 0.000 0.834 38 D CB 0.284 41.072 40.800 -0.020 0.000 0.985 38 D HN 0.183 nan 8.370 nan 0.000 0.504 39 H N 0.388 119.365 119.070 -0.156 0.000 2.582 39 H HA 0.312 4.868 4.556 0.000 0.000 0.345 39 H C -0.717 174.543 175.328 -0.112 0.000 1.104 39 H CA 0.069 56.036 56.048 -0.135 0.000 1.390 39 H CB 0.937 30.567 29.762 -0.220 0.000 1.461 39 H HN -0.316 nan 8.280 nan 0.000 0.551 40 V N 6.970 126.460 119.914 -0.706 0.000 2.513 40 V HA 0.360 4.481 4.120 0.000 0.000 0.299 40 V C -0.167 175.642 176.094 -0.474 0.000 1.035 40 V CA -0.547 61.479 62.300 -0.456 0.000 0.889 40 V CB 1.195 32.891 31.823 -0.210 0.000 0.988 40 V HN 0.693 nan 8.190 nan 0.000 0.440 41 I N 3.569 124.019 120.570 -0.200 0.000 2.828 41 I HA 0.520 4.690 4.170 0.000 0.000 0.302 41 I C -1.167 174.954 176.117 0.008 0.000 1.101 41 I CA -0.806 60.458 61.300 -0.061 0.000 1.031 41 I CB 2.564 40.596 38.000 0.053 0.000 1.231 41 I HN 0.442 nan 8.210 nan 0.000 0.427 42 D N 5.721 126.121 120.400 -0.000 0.000 2.425 42 D HA 0.379 5.019 4.640 0.000 0.000 0.240 42 D C -0.628 175.600 176.300 -0.120 0.000 1.080 42 D CA -0.271 53.691 54.000 -0.064 0.000 0.836 42 D CB 2.470 43.199 40.800 -0.119 0.000 1.125 42 D HN 0.132 nan 8.370 nan 0.000 0.525 43 I N 3.826 124.342 120.570 -0.091 0.000 2.304 43 I HA 0.406 4.576 4.170 0.000 0.000 0.291 43 I C 0.343 176.250 176.117 -0.350 0.000 1.018 43 I CA -0.411 60.855 61.300 -0.056 0.000 1.260 43 I CB 0.401 38.527 38.000 0.210 0.000 1.390 43 I HN 0.212 nan 8.210 nan 0.000 0.475 44 I N 5.254 125.560 120.570 -0.441 0.000 2.686 44 I HA 0.327 4.497 4.170 0.000 0.000 0.295 44 I C -0.203 175.547 176.117 -0.612 0.000 1.114 44 I CA -0.728 60.174 61.300 -0.662 0.000 1.038 44 I CB 2.557 40.240 38.000 -0.527 0.000 1.238 44 I HN 0.489 nan 8.210 nan 0.000 0.420 45 Q N 6.746 126.043 119.800 -0.840 0.000 2.372 45 Q HA 0.435 4.775 4.340 0.000 0.000 0.259 45 Q C -2.504 173.331 176.000 -0.275 0.000 0.993 45 Q CA -1.753 53.772 55.803 -0.463 0.000 0.854 45 Q CB 1.522 30.080 28.738 -0.300 0.000 1.231 45 Q HN 0.256 nan 8.270 nan 0.000 0.462 46 P HA -0.112 nan 4.420 nan 0.000 0.266 46 P C -0.204 177.036 177.300 -0.100 0.000 1.186 46 P CA 0.419 63.436 63.100 -0.138 0.000 0.767 46 P CB 0.810 32.433 31.700 -0.128 0.000 0.820 47 A N 4.038 126.817 122.820 -0.068 0.000 1.865 47 A HA -0.128 4.192 4.320 0.000 0.000 0.217 47 A C 2.111 179.675 177.584 -0.034 0.000 1.191 47 A CA 2.219 54.232 52.037 -0.040 0.000 0.623 47 A CB -1.709 17.274 19.000 -0.028 0.000 0.826 47 A HN 0.642 nan 8.150 nan 0.000 0.444 48 G N -1.673 107.103 108.800 -0.039 0.000 3.026 48 G HA2 0.258 4.218 3.960 0.000 0.000 0.208 48 G HA3 0.258 4.218 3.960 0.000 0.000 0.208 48 G C 0.368 175.240 174.900 -0.047 0.000 1.169 48 G CA 0.054 45.134 45.100 -0.033 0.000 0.788 48 G HN 0.308 nan 8.290 nan 0.000 0.533 49 K N 0.707 121.062 120.400 -0.075 0.000 2.265 49 K HA 0.391 4.711 4.320 0.000 0.000 0.267 49 K C -0.034 176.479 176.600 -0.145 0.000 0.994 49 K CA -0.532 55.683 56.287 -0.119 0.000 0.860 49 K CB 1.634 34.030 32.500 -0.173 0.000 1.099 49 K HN -0.196 nan 8.250 nan 0.000 0.448 50 D N 0.768 121.079 120.400 -0.148 0.000 2.346 50 D HA -0.037 4.604 4.640 0.000 0.000 0.206 50 D C -0.130 175.926 176.300 -0.406 0.000 1.001 50 D CA 0.785 54.696 54.000 -0.149 0.000 0.871 50 D CB 0.370 41.135 40.800 -0.058 0.000 0.943 50 D HN 0.662 nan 8.370 nan 0.000 0.518 54 L N 5.610 126.758 121.223 -0.125 0.000 2.322 54 L HA 0.674 5.014 4.340 0.000 0.000 0.281 54 L C -0.953 175.877 176.870 -0.066 0.000 1.014 54 L CA -0.555 54.226 54.840 -0.099 0.000 0.815 54 L CB 1.626 43.607 42.059 -0.129 0.000 1.247 54 L HN 0.461 nan 8.230 nan 0.000 0.421 55 I N 5.189 125.755 120.570 -0.006 0.000 2.354 55 I HA 0.574 4.744 4.170 0.000 0.000 0.286 55 I C 0.016 176.150 176.117 0.028 0.000 1.007 55 I CA -0.449 60.869 61.300 0.030 0.000 1.167 55 I CB 0.764 38.814 38.000 0.084 0.000 1.320 55 I HN 0.707 nan 8.210 nan 0.000 0.458 56 A N 5.491 128.313 122.820 0.004 0.000 2.365 56 A HA 0.650 4.970 4.320 0.000 0.000 0.318 56 A C -0.844 176.755 177.584 0.026 0.000 1.091 56 A CA -0.491 51.553 52.037 0.011 0.000 0.763 56 A CB 1.796 20.783 19.000 -0.022 0.000 1.248 56 A HN 0.764 nan 8.150 nan 0.000 0.442 57 C N 3.004 122.328 119.300 0.040 0.000 2.455 57 C HA 0.734 5.194 4.460 0.000 0.000 0.321 57 C C 0.441 175.421 174.990 -0.016 0.000 1.102 57 C CA -0.024 59.019 59.018 0.041 0.000 1.413 57 C CB -0.698 27.125 27.740 0.139 0.000 1.952 57 C HN 1.200 nan 8.230 nan 0.000 0.428 58 A N 4.766 127.557 122.820 -0.048 0.000 2.327 58 A HA 0.809 5.130 4.320 0.000 0.000 0.283 58 A C 0.108 177.590 177.584 -0.170 0.000 1.127 58 A CA -0.015 51.964 52.037 -0.097 0.000 0.810 58 A CB 0.530 19.494 19.000 -0.059 0.000 1.066 58 A HN 0.851 nan 8.150 nan 0.000 0.492 59 T N 1.670 116.028 114.554 -0.327 0.000 2.928 59 T HA 0.421 4.771 4.350 0.000 0.000 0.296 59 T C -0.408 174.104 174.700 -0.313 0.000 1.000 59 T CA -0.361 61.486 62.100 -0.422 0.000 0.989 59 T CB 1.411 69.709 68.868 -0.951 0.000 1.005 59 T HN 0.479 nan 8.240 nan 0.000 0.442 60 S N 2.158 117.778 115.700 -0.133 0.000 2.457 60 S HA 0.387 4.857 4.470 0.000 0.000 0.289 60 S C 0.505 175.122 174.600 0.028 0.000 1.163 60 S CA -0.680 57.496 58.200 -0.039 0.000 1.078 60 S CB 0.741 63.930 63.200 -0.018 0.000 0.987 60 S HN 0.569 nan 8.310 nan 0.000 0.482 61 V N 4.845 124.817 119.914 0.098 0.000 2.450 61 V HA 0.061 4.182 4.120 0.000 0.000 0.281 61 V C 0.983 177.142 176.094 0.108 0.000 1.019 61 V CA -0.334 62.069 62.300 0.172 0.000 1.062 61 V CB 0.054 31.994 31.823 0.195 0.000 0.979 61 V HN 1.036 nan 8.190 nan 0.000 0.477 62 S N 8.343 124.106 115.700 0.105 0.000 2.558 62 S HA 0.067 4.538 4.470 0.000 0.000 0.287 62 S C -0.566 174.042 174.600 0.013 0.000 1.321 62 S CA -0.285 57.926 58.200 0.018 0.000 1.048 62 S CB 0.687 63.837 63.200 -0.083 0.000 0.844 62 S HN 0.687 nan 8.310 nan 0.000 0.512 63 P HA -0.216 nan 4.420 nan 0.000 0.216 63 P C 0.552 177.835 177.300 -0.029 0.000 1.157 63 P CA 1.937 65.026 63.100 -0.018 0.000 0.880 63 P CB -0.288 31.398 31.700 -0.024 0.000 0.791 64 E N -1.349 118.820 120.200 -0.051 0.000 2.341 64 E HA 0.089 4.439 4.350 0.000 0.000 0.279 64 E C 0.563 177.149 176.600 -0.022 0.000 1.395 64 E CA -0.214 56.154 56.400 -0.054 0.000 1.648 64 E CB -0.936 28.727 29.700 -0.062 0.000 1.524 64 E HN 0.406 nan 8.360 nan 0.000 0.462 65 H N -0.385 118.610 119.070 -0.125 0.000 3.883 65 H HA 0.099 4.655 4.556 0.000 0.000 0.263 65 H C 0.755 175.876 175.328 -0.344 0.000 1.115 65 H CA 0.176 56.109 56.048 -0.192 0.000 1.193 65 H CB 0.824 30.569 29.762 -0.028 0.000 1.447 65 H HN 0.261 nan 8.280 nan 0.000 0.831 66 Q N -0.078 119.662 119.800 -0.101 0.000 2.352 66 Q HA 0.277 4.618 4.340 0.000 0.000 0.212 66 Q C 1.949 177.833 176.000 -0.194 0.000 0.888 66 Q CA 0.595 56.310 55.803 -0.146 0.000 0.934 66 Q CB 0.956 29.669 28.738 -0.042 0.000 1.093 66 Q HN 0.236 nan 8.270 nan 0.000 0.523 67 A N 1.544 124.258 122.820 -0.176 0.000 1.929 67 A HA 0.019 4.339 4.320 0.000 0.000 0.216 67 A C 2.246 179.680 177.584 -0.250 0.000 1.176 67 A CA 1.376 53.325 52.037 -0.147 0.000 0.628 67 A CB -1.009 17.936 19.000 -0.092 0.000 0.816 67 A HN 0.412 nan 8.150 nan 0.000 0.444 68 G N 0.449 108.976 108.800 -0.455 0.000 2.459 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 68 G C 1.493 175.881 174.900 -0.854 0.000 1.183 68 G CA 1.233 45.826 45.100 -0.845 0.000 0.776 68 G HN 0.816 nan 8.290 nan 0.000 0.552 69 I N -1.268 118.781 120.570 -0.867 0.000 3.684 69 I HA 0.211 4.381 4.170 0.000 0.000 0.304 69 I C 2.378 178.385 176.117 -0.184 0.000 1.278 69 I CA 0.123 61.174 61.300 -0.415 0.000 1.272 69 I CB 0.057 37.831 38.000 -0.377 0.000 1.029 69 I HN -0.008 nan 8.210 nan 0.000 0.458 70 R N 1.253 121.645 120.500 -0.179 0.000 2.062 70 R HA -0.015 4.325 4.340 0.000 0.000 0.229 70 R C 2.423 178.688 176.300 -0.057 0.000 1.128 70 R CA 1.479 57.526 56.100 -0.089 0.000 0.960 70 R CB -0.464 29.788 30.300 -0.080 0.000 0.855 70 R HN 0.512 nan 8.270 nan 0.000 0.432 71 A N 1.820 124.602 122.820 -0.064 0.000 1.940 71 A HA -0.084 4.237 4.320 0.000 0.000 0.219 71 A C 1.255 178.842 177.584 0.005 0.000 1.176 71 A CA 0.805 52.829 52.037 -0.022 0.000 0.631 71 A CB -0.663 18.331 19.000 -0.011 0.000 0.814 71 A HN 0.150 nan 8.150 nan 0.000 0.446 72 L N 1.491 122.723 121.223 0.014 0.000 2.514 72 L HA 0.096 4.436 4.340 0.000 0.000 0.280 72 L C 1.278 178.168 176.870 0.034 0.000 1.223 72 L CA -0.163 54.702 54.840 0.041 0.000 0.864 72 L CB 0.081 42.177 42.059 0.062 0.000 1.118 72 L HN 0.503 nan 8.230 nan 0.000 0.494 76 K N 1.461 121.924 120.400 0.105 0.000 2.097 76 K HA 0.044 4.365 4.320 0.000 0.000 0.206 76 K C 1.876 178.571 176.600 0.158 0.000 1.049 76 K CA 1.449 57.807 56.287 0.119 0.000 0.933 76 K CB 0.061 32.612 32.500 0.086 0.000 0.717 76 K HN -0.012 nan 8.250 nan 0.000 0.442 77 R N -0.995 119.588 120.500 0.139 0.000 2.066 77 R HA -0.056 4.284 4.340 0.000 0.000 0.232 77 R C 2.180 178.612 176.300 0.220 0.000 1.131 77 R CA 1.846 58.046 56.100 0.167 0.000 0.955 77 R CB -0.474 29.890 30.300 0.107 0.000 0.851 77 R HN 0.187 nan 8.270 nan 0.000 0.432 78 T N 0.748 115.405 114.554 0.171 0.000 2.788 78 T HA -0.183 4.167 4.350 0.000 0.000 0.268 78 T C 1.632 176.499 174.700 0.279 0.000 1.044 78 T CA 1.346 63.542 62.100 0.161 0.000 1.139 78 T CB -0.141 68.839 68.868 0.187 0.000 0.867 78 T HN 0.395 nan 8.240 nan 0.000 0.454 79 E N -0.011 120.369 120.200 0.301 0.000 2.118 79 E HA -0.168 4.183 4.350 0.000 0.000 0.195 79 E C 1.828 178.625 176.600 0.329 0.000 0.992 79 E CA 0.945 57.538 56.400 0.323 0.000 0.804 79 E CB -0.197 29.643 29.700 0.234 0.000 0.741 79 E HN 0.521 nan 8.360 nan 0.000 0.458 80 F N 0.737 120.765 119.950 0.129 0.000 2.206 80 F HA -0.094 4.433 4.527 0.001 0.000 0.298 80 F C 1.887 177.711 175.800 0.039 0.000 1.090 80 F CA 0.712 58.764 58.000 0.086 0.000 1.323 80 F CB 0.004 39.057 39.000 0.087 0.000 1.028 80 F HN 0.042 nan 8.300 nan 0.000 0.492 81 I N -0.881 119.697 120.570 0.012 0.000 2.315 81 I HA -0.279 3.892 4.170 0.000 0.000 0.248 81 I C 2.059 177.989 176.117 -0.312 0.000 1.117 81 I CA 1.142 62.306 61.300 -0.226 0.000 1.404 81 I CB -1.700 36.207 38.000 -0.155 0.000 1.071 81 I HN 0.294 nan 8.210 nan 0.000 0.419 82 W N 1.257 122.469 121.300 -0.146 0.000 2.381 82 W HA -0.179 4.481 4.660 -0.000 0.000 0.301 82 W C 2.726 179.064 176.519 -0.302 0.000 1.205 82 W CA 0.822 57.990 57.345 -0.296 0.000 1.285 82 W CB -0.241 29.157 29.460 -0.104 0.000 1.133 82 W HN 0.019 nan 8.180 nan 0.000 0.521 83 K N 0.329 120.809 120.400 0.134 0.000 2.097 83 K HA -0.178 4.142 4.320 0.000 0.000 0.206 83 K C 1.947 178.488 176.600 -0.099 0.000 1.049 83 K CA 1.439 57.787 56.287 0.102 0.000 0.933 83 K CB -0.424 32.113 32.500 0.061 0.000 0.717 83 K HN 0.072 nan 8.250 nan 0.000 0.442 84 V N 0.348 120.049 119.914 -0.354 0.000 2.719 84 V HA -0.084 4.036 4.120 0.000 0.000 0.252 84 V C 1.886 177.769 176.094 -0.353 0.000 1.065 84 V CA 1.303 63.327 62.300 -0.459 0.000 1.086 84 V CB -0.269 31.117 31.823 -0.729 0.000 0.700 84 V HN 0.264 nan 8.190 nan 0.000 0.467 85 R N -1.021 119.316 120.500 -0.272 0.000 2.093 85 R HA 0.086 4.426 4.340 0.000 0.000 0.224 85 R C 2.095 178.347 176.300 -0.080 0.000 1.101 85 R CA 1.816 57.820 56.100 -0.161 0.000 0.979 85 R CB -0.316 29.866 30.300 -0.198 0.000 0.877 85 R HN 0.598 nan 8.270 nan 0.000 0.441 86 F N -0.446 119.547 119.950 0.073 0.000 2.259 86 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 86 F C 2.322 178.124 175.800 0.005 0.000 1.088 86 F CA 0.742 58.785 58.000 0.071 0.000 1.358 86 F CB -0.044 39.002 39.000 0.076 0.000 1.040 86 F HN 0.007 nan 8.300 nan 0.000 0.505 87 T N 0.932 115.557 114.554 0.118 0.000 2.639 87 T HA -0.154 4.196 4.350 0.000 0.000 0.261 87 T C 2.109 176.831 174.700 0.037 0.000 1.053 87 T CA 1.136 63.278 62.100 0.070 0.000 1.158 87 T CB -0.601 68.252 68.868 -0.024 0.000 0.863 87 T HN 0.129 nan 8.240 nan 0.000 0.413 88 L N 1.352 122.406 121.223 -0.281 0.000 2.081 88 L HA -0.138 4.202 4.340 0.000 0.000 0.212 88 L C 2.423 179.103 176.870 -0.317 0.000 1.080 88 L CA 1.189 55.708 54.840 -0.535 0.000 0.754 88 L CB -0.569 40.690 42.059 -1.334 0.000 0.893 88 L HN 0.394 nan 8.230 nan 0.000 0.433 89 N N -0.112 118.490 118.700 -0.163 0.000 2.609 89 N HA -0.112 4.628 4.740 0.000 0.000 0.190 89 N C 1.372 176.983 175.510 0.169 0.000 1.157 89 N CA 0.076 53.233 53.050 0.180 0.000 0.918 89 N CB 0.219 38.905 38.487 0.332 0.000 0.978 89 N HN 0.279 nan 8.380 nan 0.000 0.448 90 R N -0.739 119.851 120.500 0.150 0.000 2.362 90 R HA 0.069 4.409 4.340 0.000 0.000 0.227 90 R C 0.106 176.401 176.300 -0.009 0.000 0.905 90 R CA 0.048 56.188 56.100 0.067 0.000 1.067 90 R CB 0.179 30.487 30.300 0.014 0.000 1.078 90 R HN 0.194 nan 8.270 nan 0.000 0.516 91 F N 0.304 120.244 119.950 -0.017 0.000 2.664 91 F HA 0.260 4.787 4.527 0.000 0.000 0.303 91 F C 1.250 177.069 175.800 0.031 0.000 1.092 91 F CA 0.079 58.076 58.000 -0.006 0.000 1.305 91 F CB 0.554 39.529 39.000 -0.042 0.000 1.054 91 F HN 0.116 nan 8.300 nan 0.000 0.565 92 G N 1.796 110.708 108.800 0.186 0.000 2.338 92 G HA2 -0.115 3.845 3.960 0.000 0.000 0.296 92 G HA3 -0.115 3.845 3.960 0.000 0.000 0.296 92 G C -0.321 174.687 174.900 0.179 0.000 1.040 92 G CA 0.365 45.558 45.100 0.156 0.000 1.004 92 G HN 0.562 nan 8.290 nan 0.000 0.509 93 V N -3.575 116.466 119.914 0.212 0.000 2.925 93 V HA 0.810 4.931 4.120 0.000 0.000 0.311 93 V C -0.418 175.848 176.094 0.286 0.000 1.104 93 V CA -1.761 60.665 62.300 0.209 0.000 0.954 93 V CB 2.321 34.250 31.823 0.177 0.000 1.022 93 V HN 0.055 nan 8.190 nan 0.000 0.427 94 D N 2.834 123.371 120.400 0.229 0.000 2.255 94 D HA 0.704 5.344 4.640 0.000 0.000 0.249 94 D C -0.514 175.963 176.300 0.295 0.000 1.078 94 D CA 0.394 54.518 54.000 0.206 0.000 0.896 94 D CB 1.590 42.443 40.800 0.088 0.000 1.194 94 D HN 0.659 nan 8.370 nan 0.000 0.429 95 F N -1.053 118.909 119.950 0.020 0.000 2.643 95 F HA 0.533 5.060 4.527 0.000 0.000 0.314 95 F C -0.980 174.817 175.800 -0.005 0.000 1.096 95 F CA -1.154 56.852 58.000 0.010 0.000 0.953 95 F CB 1.491 40.491 39.000 -0.001 0.000 1.345 95 F HN 0.108 nan 8.300 nan 0.000 0.468 96 Q N 2.080 121.942 119.800 0.103 0.000 2.285 96 Q HA 0.587 4.927 4.340 0.000 0.000 0.269 96 Q C -2.278 173.765 176.000 0.072 0.000 1.030 96 Q CA -0.667 55.130 55.803 -0.011 0.000 0.788 96 Q CB 2.426 31.159 28.738 -0.008 0.000 1.266 96 Q HN 0.946 nan 8.270 nan 0.000 0.438 97 L N 3.317 124.530 121.223 -0.016 0.000 2.287 97 L HA 0.466 4.806 4.340 0.000 0.000 0.287 97 L C -0.548 176.305 176.870 -0.028 0.000 1.022 97 L CA -0.684 54.111 54.840 -0.075 0.000 0.814 97 L CB 1.573 43.414 42.059 -0.363 0.000 1.217 97 L HN 0.546 nan 8.230 nan 0.000 0.420 98 D N 2.770 123.207 120.400 0.062 0.000 2.485 98 D HA 0.188 4.828 4.640 0.000 0.000 0.221 98 D C -0.327 176.096 176.300 0.204 0.000 1.112 98 D CA -0.212 53.870 54.000 0.137 0.000 0.911 98 D CB 0.505 41.360 40.800 0.091 0.000 1.019 98 D HN 0.603 nan 8.370 nan 0.000 0.516 99 H N 0.304 119.383 119.070 0.014 0.000 2.530 99 H HA 0.341 4.897 4.556 0.000 0.000 0.246 99 H C -2.207 173.119 175.328 -0.003 0.000 1.346 99 H CA -2.060 53.996 56.048 0.014 0.000 1.424 99 H CB 1.163 30.925 29.762 -0.000 0.000 1.445 99 H HN -0.042 nan 8.280 nan 0.000 0.511 100 P HA -0.274 nan 4.420 nan 0.000 0.216 100 P C 0.611 177.866 177.300 -0.076 0.000 1.151 100 P CA 1.493 64.580 63.100 -0.021 0.000 0.953 100 P CB 0.289 31.992 31.700 0.006 0.000 0.789 101 E N -1.703 118.469 120.200 -0.047 0.000 3.105 101 E HA 0.148 4.498 4.350 0.000 0.000 0.219 101 E C -0.327 176.248 176.600 -0.042 0.000 1.064 101 E CA -0.313 56.053 56.400 -0.056 0.000 1.342 101 E CB -0.734 28.950 29.700 -0.028 0.000 1.295 101 E HN 0.068 nan 8.360 nan 0.000 0.438 102 N N -0.480 118.175 118.700 -0.074 0.000 2.782 102 N HA -0.151 4.589 4.740 0.000 0.000 0.251 102 N C -0.979 174.602 175.510 0.117 0.000 1.101 102 N CA 0.646 53.711 53.050 0.025 0.000 0.764 102 N CB -0.974 37.520 38.487 0.010 0.000 1.122 102 N HN 0.023 nan 8.380 nan 0.000 0.561 103 V N 1.153 121.126 119.914 0.098 0.000 2.304 103 V HA 0.312 4.432 4.120 0.000 0.000 0.278 103 V C 0.403 176.579 176.094 0.136 0.000 1.018 103 V CA -0.856 61.495 62.300 0.086 0.000 0.814 103 V CB 1.329 33.167 31.823 0.025 0.000 1.021 103 V HN 0.203 nan 8.190 nan 0.000 0.440 104 L N 4.631 125.969 121.223 0.192 0.000 2.700 104 L HA 0.029 4.369 4.340 0.000 0.000 0.272 104 L C 1.263 178.229 176.870 0.160 0.000 1.176 104 L CA 0.901 55.864 54.840 0.205 0.000 0.961 104 L CB -0.028 42.196 42.059 0.275 0.000 1.249 104 L HN 0.707 nan 8.230 nan 0.000 0.487 105 N N 1.523 120.310 118.700 0.145 0.000 2.245 105 N HA 0.056 4.796 4.740 0.000 0.000 0.185 105 N C -0.347 175.232 175.510 0.115 0.000 1.036 105 N CA 0.910 54.023 53.050 0.106 0.000 0.857 105 N CB 0.449 38.986 38.487 0.084 0.000 1.015 105 N HN 0.716 nan 8.380 nan 0.000 0.436 106 S N -1.760 114.020 115.700 0.133 0.000 2.587 106 S HA 0.473 4.943 4.470 0.000 0.000 0.269 106 S C -1.644 173.063 174.600 0.179 0.000 1.154 106 S CA -0.970 57.293 58.200 0.106 0.000 0.824 106 S CB 0.842 64.052 63.200 0.017 0.000 1.118 106 S HN 0.322 nan 8.310 nan 0.000 0.462 107 Y N 0.386 120.694 120.300 0.015 0.000 2.470 107 Y HA 0.799 5.349 4.550 0.000 0.000 0.341 107 Y C -1.363 174.549 175.900 0.019 0.000 1.021 107 Y CA -1.388 56.716 58.100 0.007 0.000 1.025 107 Y CB 1.303 39.751 38.460 -0.020 0.000 1.266 107 Y HN 0.823 nan 8.280 nan 0.000 0.448 108 L N 5.438 126.742 121.223 0.136 0.000 2.313 108 L HA 0.726 5.066 4.340 0.000 0.000 0.283 108 L C -1.482 175.482 176.870 0.158 0.000 1.013 108 L CA -0.915 53.971 54.840 0.076 0.000 0.816 108 L CB 1.626 43.713 42.059 0.046 0.000 1.236 108 L HN 0.755 nan 8.230 nan 0.000 0.419 109 V N 4.277 124.263 119.914 0.120 0.000 2.417 109 V HA 0.563 4.683 4.120 0.000 0.000 0.291 109 V C 0.179 176.336 176.094 0.105 0.000 1.024 109 V CA -0.366 62.014 62.300 0.134 0.000 0.861 109 V CB 1.617 33.484 31.823 0.074 0.000 0.985 109 V HN 0.890 nan 8.190 nan 0.000 0.436 110 T N 2.830 117.457 114.554 0.120 0.000 2.883 110 T HA 0.676 5.026 4.350 0.000 0.000 0.296 110 T C -1.965 172.796 174.700 0.101 0.000 1.117 110 T CA -0.343 61.811 62.100 0.089 0.000 1.006 110 T CB 2.035 70.939 68.868 0.059 0.000 1.191 110 T HN 0.901 nan 8.240 nan 0.000 0.508 111 D N 0.339 120.788 120.400 0.081 0.000 2.706 111 D HA 0.438 5.078 4.640 0.000 0.000 0.225 111 D C -1.500 174.838 176.300 0.063 0.000 1.241 111 D CA -0.350 53.705 54.000 0.092 0.000 0.784 111 D CB 1.720 42.589 40.800 0.114 0.000 1.521 111 D HN 0.546 nan 8.370 nan 0.000 0.461 112 E N 0.958 121.200 120.200 0.069 0.000 2.281 112 E HA 0.770 5.120 4.350 0.000 0.000 0.262 112 E C -0.522 176.121 176.600 0.070 0.000 0.933 112 E CA -0.751 55.653 56.400 0.005 0.000 0.809 112 E CB 2.371 32.024 29.700 -0.079 0.000 1.242 112 E HN 0.306 nan 8.360 nan 0.000 0.418 113 I N 1.892 122.475 120.570 0.021 0.000 2.534 113 I HA 0.299 4.469 4.170 0.000 0.000 0.286 113 I C -1.164 175.027 176.117 0.123 0.000 1.094 113 I CA -0.690 60.703 61.300 0.155 0.000 1.055 113 I CB 0.887 38.995 38.000 0.180 0.000 1.225 113 I HN 0.356 nan 8.210 nan 0.000 0.435 114 F N 4.790 124.838 119.950 0.163 0.000 2.384 114 F HA 0.351 4.879 4.527 0.002 0.000 0.338 114 F C 1.304 177.307 175.800 0.338 0.000 1.103 114 F CA -0.129 57.967 58.000 0.160 0.000 1.157 114 F CB 0.532 39.574 39.000 0.069 0.000 1.167 114 F HN 0.396 nan 8.300 nan 0.000 0.529 115 F N 0.137 120.214 119.950 0.211 0.000 2.271 115 F HA -0.303 4.224 4.527 0.000 0.000 0.302 115 F C 2.127 178.025 175.800 0.163 0.000 1.063 115 F CA 0.387 58.487 58.000 0.167 0.000 1.362 115 F CB -0.095 38.984 39.000 0.132 0.000 1.060 115 F HN 0.568 nan 8.300 nan 0.000 0.521 116 D N 0.480 121.109 120.400 0.382 0.000 2.158 116 D HA -0.138 4.502 4.640 0.000 0.000 0.197 116 D C 2.059 178.472 176.300 0.188 0.000 0.995 116 D CA 1.504 55.643 54.000 0.232 0.000 0.846 116 D CB -0.224 40.680 40.800 0.173 0.000 0.941 116 D HN 0.304 nan 8.370 nan 0.000 0.456 117 G N -0.301 108.631 108.800 0.221 0.000 3.735 117 G HA2 0.206 4.166 3.960 0.000 0.000 0.283 117 G HA3 0.206 4.166 3.960 0.000 0.000 0.283 117 G C 0.131 175.121 174.900 0.150 0.000 1.007 117 G CA -0.355 44.840 45.100 0.158 0.000 0.821 117 G HN 0.130 nan 8.290 nan 0.000 0.505 118 L N 2.828 124.167 121.223 0.192 0.000 2.416 118 L HA 0.647 4.987 4.340 0.000 0.000 0.272 118 L C 0.205 177.140 176.870 0.109 0.000 1.161 118 L CA 0.178 55.121 54.840 0.172 0.000 0.845 118 L CB 1.163 43.342 42.059 0.200 0.000 1.119 118 L HN 0.202 nan 8.230 nan 0.000 0.464 119 S N 2.685 118.363 115.700 -0.037 0.000 2.615 119 S HA 0.280 4.751 4.470 0.000 0.000 0.268 119 S C 0.278 174.366 174.600 -0.855 0.000 1.146 119 S CA -0.440 57.555 58.200 -0.341 0.000 0.818 119 S CB 0.926 64.000 63.200 -0.210 0.000 1.111 119 S HN 0.714 nan 8.310 nan 0.000 0.465 120 K N 0.412 119.916 120.400 -1.493 0.000 2.026 120 K HA -0.154 4.166 4.320 0.000 0.000 0.208 120 K C 1.503 177.725 176.600 -0.629 0.000 1.048 120 K CA 2.121 57.549 56.287 -1.431 0.000 0.929 120 K CB -0.592 30.959 32.500 -1.583 0.000 0.713 120 K HN 0.668 nan 8.250 nan 0.000 0.439 121 D N 0.167 120.297 120.400 -0.450 0.000 2.123 121 D HA -0.201 4.439 4.640 0.000 0.000 0.196 121 D C 2.039 178.227 176.300 -0.186 0.000 0.992 121 D CA 1.352 55.197 54.000 -0.259 0.000 0.833 121 D CB 0.049 40.737 40.800 -0.187 0.000 0.954 121 D HN 0.117 nan 8.370 nan 0.000 0.455 122 R N -0.250 120.144 120.500 -0.177 0.000 2.061 122 R HA -0.065 4.275 4.340 0.000 0.000 0.230 122 R C 2.327 178.592 176.300 -0.058 0.000 1.140 122 R CA 1.278 57.328 56.100 -0.083 0.000 0.940 122 R CB -1.015 29.258 30.300 -0.046 0.000 0.839 122 R HN 0.282 nan 8.270 nan 0.000 0.429 123 L N 0.409 121.577 121.223 -0.093 0.000 1.990 123 L HA -0.171 4.169 4.340 0.000 0.000 0.213 123 L C 1.936 178.796 176.870 -0.016 0.000 1.072 123 L CA 1.839 56.676 54.840 -0.005 0.000 0.755 123 L CB -0.511 41.576 42.059 0.046 0.000 0.889 123 L HN 0.295 nan 8.230 nan 0.000 0.432 124 I N -0.659 119.841 120.570 -0.117 0.000 2.286 124 I HA -0.223 3.947 4.170 0.000 0.000 0.248 124 I C 2.513 178.606 176.117 -0.040 0.000 1.115 124 I CA 1.425 62.646 61.300 -0.131 0.000 1.392 124 I CB -1.666 36.171 38.000 -0.271 0.000 1.065 124 I HN 0.294 nan 8.210 nan 0.000 0.418 125 S N 0.462 116.143 115.700 -0.031 0.000 2.368 125 S HA -0.182 4.288 4.470 0.000 0.000 0.225 125 S C 2.226 176.871 174.600 0.075 0.000 1.030 125 S CA 1.691 59.904 58.200 0.022 0.000 0.999 125 S CB -0.365 62.842 63.200 0.011 0.000 0.844 125 S HN 0.487 nan 8.310 nan 0.000 0.459 126 S N 1.368 117.113 115.700 0.075 0.000 2.370 126 S HA -0.066 4.405 4.470 0.000 0.000 0.226 126 S C 1.789 176.477 174.600 0.146 0.000 1.033 126 S CA 1.063 59.329 58.200 0.110 0.000 1.011 126 S CB -0.503 62.760 63.200 0.105 0.000 0.852 126 S HN 0.478 nan 8.310 nan 0.000 0.457 127 I N 1.053 121.711 120.570 0.147 0.000 2.226 127 I HA -0.171 4.000 4.170 0.000 0.000 0.245 127 I C 2.458 178.739 176.117 0.274 0.000 1.100 127 I CA 1.269 62.691 61.300 0.204 0.000 1.374 127 I CB -0.295 37.836 38.000 0.218 0.000 1.057 127 I HN 0.295 nan 8.210 nan 0.000 0.413 128 K N 0.309 120.840 120.400 0.219 0.000 2.217 128 K HA -0.145 4.175 4.320 0.000 0.000 0.202 128 K C 1.731 178.539 176.600 0.346 0.000 1.051 128 K CA 1.208 57.698 56.287 0.339 0.000 0.952 128 K CB -0.284 32.345 32.500 0.214 0.000 0.736 128 K HN 0.248 nan 8.250 nan 0.000 0.453 129 N N 0.953 119.803 118.700 0.251 0.000 2.250 129 N HA -0.102 4.638 4.740 0.000 0.000 0.181 129 N C 1.616 177.251 175.510 0.208 0.000 1.017 129 N CA 0.616 53.812 53.050 0.244 0.000 0.866 129 N CB 0.090 38.701 38.487 0.207 0.000 0.985 129 N HN -0.156 nan 8.380 nan 0.000 0.429 130 V N 0.329 120.361 119.914 0.196 0.000 2.407 130 V HA -0.160 3.960 4.120 0.000 0.000 0.248 130 V C 1.926 178.084 176.094 0.107 0.000 1.055 130 V CA 1.552 63.937 62.300 0.142 0.000 1.049 130 V CB -0.794 31.130 31.823 0.168 0.000 0.662 130 V HN 0.347 nan 8.190 nan 0.000 0.455 131 F N 1.385 121.388 119.950 0.088 0.000 2.113 131 F HA -0.116 4.411 4.527 0.000 0.000 0.297 131 F C 2.570 178.290 175.800 -0.132 0.000 1.103 131 F CA 1.617 59.629 58.000 0.019 0.000 1.248 131 F CB -0.397 38.676 39.000 0.122 0.000 0.999 131 F HN -0.043 nan 8.300 nan 0.000 0.475 132 R N 0.338 120.689 120.500 -0.248 0.000 2.105 132 R HA -0.165 4.175 4.340 0.000 0.000 0.239 132 R C 2.401 178.307 176.300 -0.657 0.000 1.135 132 R CA 1.265 57.154 56.100 -0.351 0.000 0.967 132 R CB -0.963 29.424 30.300 0.145 0.000 0.861 132 R HN 0.433 nan 8.270 nan 0.000 0.442 133 A N 2.092 124.434 122.820 -0.797 0.000 1.855 133 A HA -0.228 4.093 4.320 0.000 0.000 0.215 133 A C 2.106 179.191 177.584 -0.832 0.000 1.191 133 A CA 1.767 52.947 52.037 -1.430 0.000 0.613 133 A CB -0.348 18.105 19.000 -0.913 0.000 0.829 133 A HN 0.289 nan 8.150 nan 0.000 0.442 134 K N -0.415 119.674 120.400 -0.517 0.000 2.209 134 K HA -0.071 4.249 4.320 0.000 0.000 0.204 134 K C 1.628 177.966 176.600 -0.437 0.000 1.048 134 K CA 1.569 57.703 56.287 -0.255 0.000 0.940 134 K CB -0.442 31.980 32.500 -0.131 0.000 0.729 134 K HN 0.281 nan 8.250 nan 0.000 0.451 135 L N 1.086 121.795 121.223 -0.856 0.000 2.056 135 L HA -0.080 4.260 4.340 0.000 0.000 0.207 135 L C 2.250 178.654 176.870 -0.777 0.000 1.078 135 L CA 1.681 55.885 54.840 -1.061 0.000 0.749 135 L CB -0.580 40.552 42.059 -1.546 0.000 0.901 135 L HN 0.308 nan 8.230 nan 0.000 0.433 136 Q N -0.444 119.015 119.800 -0.568 0.000 2.170 136 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 136 Q C 0.980 176.887 176.000 -0.153 0.000 0.976 136 Q CA 0.928 56.607 55.803 -0.206 0.000 0.858 136 Q CB -0.327 28.308 28.738 -0.171 0.000 0.907 136 Q HN 0.379 nan 8.270 nan 0.000 0.433 142 Q N 1.547 121.374 119.800 0.046 0.000 2.079 142 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 142 Q C 1.751 177.753 176.000 0.002 0.000 0.974 142 Q CA 2.204 58.052 55.803 0.076 0.000 0.840 142 Q CB -0.053 28.812 28.738 0.212 0.000 0.898 142 Q HN 0.514 nan 8.270 nan 0.000 0.430 143 E N 1.356 121.543 120.200 -0.022 0.000 2.118 143 E HA -0.245 4.105 4.350 0.000 0.000 0.195 143 E C 1.971 178.474 176.600 -0.161 0.000 0.992 143 E CA 1.384 57.737 56.400 -0.078 0.000 0.804 143 E CB 0.001 29.661 29.700 -0.067 0.000 0.741 143 E HN 0.179 nan 8.360 nan 0.000 0.458 144 R N -0.961 119.360 120.500 -0.298 0.000 2.052 144 R HA 0.040 4.381 4.340 0.000 0.000 0.224 144 R C 1.349 177.248 176.300 -0.667 0.000 1.149 144 R CA 1.526 57.264 56.100 -0.602 0.000 0.962 144 R CB -0.179 29.515 30.300 -1.011 0.000 0.856 144 R HN 0.282 nan 8.270 nan 0.000 0.433 145 F N 0.505 120.376 119.950 -0.132 0.000 2.693 145 F HA 0.394 4.921 4.527 0.000 0.000 0.303 145 F C 0.993 176.809 175.800 0.027 0.000 1.097 145 F CA 0.123 58.069 58.000 -0.090 0.000 1.330 145 F CB 0.779 39.673 39.000 -0.175 0.000 1.067 145 F HN 0.354 nan 8.300 nan 0.000 0.565 146 G N 0.000 108.876 108.800 0.127 0.000 5.446 146 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 146 G CA 0.000 45.205 45.100 0.174 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925