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_C 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 0.000 176.794 176.870 -0.127 0.000 1.165 3 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 3 L CB 0.000 42.064 42.059 0.008 0.000 0.961 4 S N 0.255 115.884 115.700 -0.118 0.000 2.496 4 S HA -0.097 4.378 4.470 0.007 0.000 0.224 4 S C 1.244 175.585 174.600 -0.432 0.000 0.996 4 S CA 1.062 59.056 58.200 -0.344 0.000 0.927 4 S CB 0.241 63.054 63.200 -0.645 0.000 0.774 4 S HN 0.442 nan 8.310 nan 0.000 0.524 5 Q N 1.283 120.882 119.800 -0.335 0.000 2.079 5 Q HA -0.127 4.217 4.340 0.007 0.000 0.200 5 Q C 0.580 176.274 176.000 -0.510 0.000 0.974 5 Q CA 0.907 56.365 55.803 -0.574 0.000 0.840 5 Q CB 0.002 28.353 28.738 -0.644 0.000 0.898 5 Q HN 0.544 nan 8.270 nan 0.000 0.430 9 K N 2.756 122.790 120.400 -0.609 0.000 2.025 9 K HA -0.173 4.151 4.320 0.007 0.000 0.207 9 K C 2.017 178.452 176.600 -0.275 0.000 1.049 9 K CA 2.040 58.032 56.287 -0.492 0.000 0.933 9 K CB 0.031 32.331 32.500 -0.333 0.000 0.714 9 K HN 0.148 nan 8.250 nan 0.000 0.438 10 K N -0.031 120.154 120.400 -0.358 0.000 2.044 10 K HA -0.192 4.132 4.320 0.007 0.000 0.210 10 K C 1.921 178.442 176.600 -0.132 0.000 1.049 10 K CA 1.912 58.036 56.287 -0.272 0.000 0.927 10 K CB -0.218 32.042 32.500 -0.400 0.000 0.713 10 K HN 0.298 nan 8.250 nan 0.000 0.443 11 W N 1.151 122.370 121.300 -0.136 0.000 2.355 11 W HA -0.109 4.556 4.660 0.009 0.000 0.309 11 W C 2.149 178.572 176.519 -0.161 0.000 1.206 11 W CA 0.539 57.795 57.345 -0.148 0.000 1.284 11 W CB -1.125 28.238 29.460 -0.160 0.000 1.145 11 W HN 0.108 nan 8.180 nan 0.000 0.502 12 L N -0.039 121.243 121.223 0.098 0.000 2.043 12 L HA -0.243 4.102 4.340 0.007 0.000 0.212 12 L C 2.246 179.154 176.870 0.063 0.000 1.075 12 L CA 1.576 56.456 54.840 0.068 0.000 0.752 12 L CB -0.903 41.213 42.059 0.096 0.000 0.891 12 L HN -0.082 nan 8.230 nan 0.000 0.432 13 D N -0.134 120.294 120.400 0.048 0.000 2.144 13 D HA -0.168 4.476 4.640 0.007 0.000 0.200 13 D C 2.079 178.396 176.300 0.028 0.000 0.978 13 D CA 1.000 55.031 54.000 0.052 0.000 0.833 13 D CB 0.119 40.941 40.800 0.036 0.000 0.961 13 D HN 0.399 nan 8.370 nan 0.000 0.470 14 E N 0.215 120.423 120.200 0.012 0.000 2.204 14 E HA -0.144 4.210 4.350 0.007 0.000 0.195 14 E C 1.270 177.840 176.600 -0.049 0.000 0.990 14 E CA 0.714 57.112 56.400 -0.002 0.000 0.821 14 E CB 0.231 29.948 29.700 0.029 0.000 0.750 14 E HN 0.195 nan 8.360 nan 0.000 0.477 15 E N -1.198 118.932 120.200 -0.116 0.000 2.474 15 E HA 0.080 4.434 4.350 0.007 0.000 0.195 15 E C 1.242 177.821 176.600 -0.036 0.000 1.039 15 E CA 0.588 56.851 56.400 -0.229 0.000 0.881 15 E CB 1.123 30.404 29.700 -0.699 0.000 0.970 15 E HN 0.350 nan 8.360 nan 0.000 0.486 16 G N 1.223 110.062 108.800 0.066 0.000 2.579 16 G HA2 -0.411 3.553 3.960 0.007 0.000 0.222 16 G HA3 -0.411 3.553 3.960 0.007 0.000 0.222 16 G C 1.071 176.140 174.900 0.282 0.000 1.201 16 G CA 0.237 45.434 45.100 0.163 0.000 0.710 16 G HN 0.226 nan 8.290 nan 0.000 0.516 17 F N 0.935 120.913 119.950 0.047 0.000 2.076 17 F HA -0.179 4.351 4.527 0.006 0.000 0.285 17 F C 1.840 177.684 175.800 0.073 0.000 1.083 17 F CA 1.414 59.451 58.000 0.062 0.000 1.294 17 F CB -1.417 37.605 39.000 0.037 0.000 0.947 17 F HN 0.456 nan 8.300 nan 0.000 0.501 18 L N 0.948 122.344 121.223 0.288 0.000 2.525 18 L HA 0.061 4.405 4.340 0.007 0.000 0.278 18 L C 0.535 177.500 176.870 0.158 0.000 1.218 18 L CA 0.362 55.328 54.840 0.210 0.000 0.878 18 L CB 0.217 42.389 42.059 0.189 0.000 1.127 18 L HN -0.014 nan 8.230 nan 0.000 0.492 22 V N 2.059 121.921 119.914 -0.087 0.000 2.882 22 V HA 0.404 4.528 4.120 0.007 0.000 0.295 22 V C -2.698 173.307 176.094 -0.149 0.000 1.273 22 V CA -1.505 60.718 62.300 -0.128 0.000 0.949 22 V CB 2.061 33.775 31.823 -0.182 0.000 1.071 22 V HN 0.557 nan 8.190 nan 0.000 0.432 23 P HA 0.084 nan 4.420 nan 0.000 0.219 23 P C -0.782 176.459 177.300 -0.098 0.000 1.501 23 P CA 0.468 63.519 63.100 -0.082 0.000 1.124 23 P CB -0.491 31.171 31.700 -0.063 0.000 1.848 24 D N 1.921 122.257 120.400 -0.106 0.000 2.325 24 D HA -0.008 4.636 4.640 0.007 0.000 0.251 24 D C 0.939 177.225 176.300 -0.023 0.000 1.196 24 D CA -0.150 53.796 54.000 -0.090 0.000 0.866 24 D CB 0.721 41.486 40.800 -0.058 0.000 1.101 24 D HN 0.095 nan 8.370 nan 0.000 0.476 25 E N 2.853 123.038 120.200 -0.026 0.000 2.516 25 E HA -0.033 4.321 4.350 0.007 0.000 0.199 25 E C 0.179 176.779 176.600 -0.001 0.000 1.069 25 E CA 0.319 56.713 56.400 -0.011 0.000 0.876 25 E CB 0.141 29.831 29.700 -0.016 0.000 0.843 25 E HN 0.496 nan 8.360 nan 0.000 0.530 26 N N -0.181 118.522 118.700 0.005 0.000 2.170 26 N HA 0.186 4.930 4.740 0.007 0.000 0.222 26 N C -0.192 175.322 175.510 0.006 0.000 1.218 26 N CA 0.085 53.139 53.050 0.006 0.000 0.889 26 N CB 1.541 40.032 38.487 0.005 0.000 1.083 26 N HN -0.045 nan 8.380 nan 0.000 0.520 27 A N 0.234 123.063 122.820 0.016 0.000 2.475 27 A HA 0.515 4.839 4.320 0.007 0.000 0.301 27 A C 0.837 178.436 177.584 0.024 0.000 1.059 27 A CA -0.600 51.432 52.037 -0.008 0.000 0.710 27 A CB 1.860 20.852 19.000 -0.013 0.000 1.288 27 A HN -0.057 nan 8.150 nan 0.000 0.408 28 R N -0.036 120.477 120.500 0.022 0.000 2.073 28 R HA -0.029 4.315 4.340 0.007 0.000 0.234 28 R C 0.010 176.479 176.300 0.282 0.000 1.134 28 R CA 1.971 58.163 56.100 0.154 0.000 0.952 28 R CB -0.356 30.088 30.300 0.240 0.000 0.850 28 R HN 0.753 nan 8.270 nan 0.000 0.433 29 F N -3.145 116.874 119.950 0.115 0.000 2.650 29 F HA 0.563 5.091 4.527 0.002 0.000 0.320 29 F C -0.552 175.367 175.800 0.198 0.000 1.091 29 F CA -1.451 56.630 58.000 0.136 0.000 0.962 29 F CB 1.366 40.506 39.000 0.232 0.000 1.363 29 F HN -0.176 nan 8.300 nan 0.000 0.482 30 H N 1.335 120.520 119.070 0.192 0.000 3.093 30 H HA 0.275 4.834 4.556 0.005 0.000 0.311 30 H C -2.297 173.106 175.328 0.126 0.000 1.294 30 H CA -0.652 55.459 56.048 0.106 0.000 1.628 30 H CB 0.483 30.250 29.762 0.007 0.000 1.874 30 H HN 0.708 nan 8.280 nan 0.000 0.574 31 Y N 2.844 123.289 120.300 0.241 0.000 2.326 31 Y HA 0.300 4.853 4.550 0.006 0.000 0.337 31 Y C 0.447 176.441 175.900 0.156 0.000 1.023 31 Y CA -0.603 57.624 58.100 0.212 0.000 1.143 31 Y CB 1.632 40.208 38.460 0.193 0.000 1.183 31 Y HN 0.212 nan 8.280 nan 0.000 0.485 32 V N 5.681 125.768 119.914 0.289 0.000 2.348 32 V HA 0.283 4.407 4.120 0.007 0.000 0.270 32 V C -0.034 176.151 176.094 0.152 0.000 1.037 32 V CA -0.730 61.685 62.300 0.192 0.000 0.872 32 V CB 0.605 32.517 31.823 0.150 0.000 1.002 32 V HN 0.542 nan 8.190 nan 0.000 0.464 33 V N 4.327 124.312 119.914 0.118 0.000 2.863 33 V HA 0.409 4.534 4.120 0.007 0.000 0.307 33 V C 0.117 176.215 176.094 0.006 0.000 1.061 33 V CA -0.783 61.575 62.300 0.096 0.000 1.024 33 V CB 1.784 33.676 31.823 0.115 0.000 1.049 33 V HN 0.877 nan 8.190 nan 0.000 0.471 34 N N 1.618 120.302 118.700 -0.027 0.000 2.776 34 N HA 0.429 5.173 4.740 0.007 0.000 0.245 34 N C -1.679 173.710 175.510 -0.202 0.000 1.121 34 N CA -0.323 52.674 53.050 -0.089 0.000 0.852 34 N CB 0.565 39.033 38.487 -0.032 0.000 1.142 34 N HN 0.688 nan 8.380 nan 0.000 0.514 35 Y N 2.917 122.961 120.300 -0.426 0.000 2.396 35 Y HA 0.558 5.112 4.550 0.006 0.000 0.332 35 Y C -2.838 172.720 175.900 -0.570 0.000 1.034 35 Y CA -2.076 55.635 58.100 -0.649 0.000 1.057 35 Y CB 1.698 39.446 38.460 -1.186 0.000 1.220 35 Y HN 0.371 nan 8.280 nan 0.000 0.440 36 P HA 0.091 nan 4.420 nan 0.000 0.312 36 P C -0.831 176.229 177.300 -0.400 0.000 1.307 36 P CA -0.242 62.250 63.100 -1.013 0.000 0.738 36 P CB 0.539 31.677 31.700 -0.937 0.000 1.422 37 E N 1.467 121.538 120.200 -0.215 0.000 2.493 37 E HA -0.062 4.292 4.350 0.007 0.000 0.255 37 E C 0.158 176.707 176.600 -0.085 0.000 0.999 37 E CA 0.986 57.328 56.400 -0.098 0.000 0.934 37 E CB -0.645 29.031 29.700 -0.040 0.000 0.940 37 E HN 0.397 nan 8.360 nan 0.000 0.473 38 D N 0.432 120.795 120.400 -0.062 0.000 2.439 38 D HA -0.214 4.430 4.640 0.007 0.000 0.172 38 D C 0.219 176.487 176.300 -0.054 0.000 1.026 38 D CA 1.289 55.263 54.000 -0.043 0.000 1.043 38 D CB -1.254 39.534 40.800 -0.020 0.000 1.098 38 D HN 0.667 nan 8.370 nan 0.000 0.467 39 H N 0.771 119.735 119.070 -0.178 0.000 2.610 39 H HA 0.485 5.045 4.556 0.007 0.000 0.336 39 H C -0.502 174.741 175.328 -0.142 0.000 1.087 39 H CA 0.026 55.968 56.048 -0.177 0.000 1.405 39 H CB 0.827 30.394 29.762 -0.324 0.000 1.460 39 H HN -0.171 nan 8.280 nan 0.000 0.538 40 V N 7.736 127.191 119.914 -0.765 0.000 2.347 40 V HA 0.276 4.400 4.120 0.007 0.000 0.280 40 V C 0.061 175.936 176.094 -0.365 0.000 1.021 40 V CA -0.504 61.542 62.300 -0.423 0.000 0.847 40 V CB 0.717 32.392 31.823 -0.247 0.000 0.990 40 V HN 0.647 nan 8.190 nan 0.000 0.444 41 I N 3.741 124.231 120.570 -0.133 0.000 2.569 41 I HA 0.505 4.680 4.170 0.007 0.000 0.296 41 I C -0.696 175.427 176.117 0.009 0.000 1.028 41 I CA -0.588 60.704 61.300 -0.014 0.000 1.082 41 I CB 2.276 40.328 38.000 0.086 0.000 1.264 41 I HN 0.484 nan 8.210 nan 0.000 0.429 42 D N 6.773 127.173 120.400 -0.000 0.000 2.278 42 D HA 0.470 5.114 4.640 0.007 0.000 0.245 42 D C -0.504 175.734 176.300 -0.102 0.000 1.052 42 D CA -0.186 53.783 54.000 -0.051 0.000 0.834 42 D CB 2.749 43.501 40.800 -0.080 0.000 1.194 42 D HN 0.282 nan 8.370 nan 0.000 0.481 43 I N 3.907 124.416 120.570 -0.103 0.000 2.330 43 I HA 0.326 4.500 4.170 0.007 0.000 0.286 43 I C 0.119 176.104 176.117 -0.220 0.000 1.025 43 I CA -0.389 60.873 61.300 -0.064 0.000 1.197 43 I CB 0.650 38.707 38.000 0.095 0.000 1.358 43 I HN 0.103 nan 8.210 nan 0.000 0.467 44 I N 5.299 125.683 120.570 -0.311 0.000 2.750 44 I HA 0.419 4.593 4.170 0.007 0.000 0.308 44 I C -0.218 175.638 176.117 -0.435 0.000 1.016 44 I CA -0.680 60.379 61.300 -0.403 0.000 1.098 44 I CB 1.976 39.791 38.000 -0.308 0.000 1.279 44 I HN 0.513 nan 8.210 nan 0.000 0.454 45 Q N 4.663 124.153 119.800 -0.517 0.000 2.589 45 Q HA 0.383 4.727 4.340 0.007 0.000 0.245 45 Q C -2.595 173.259 176.000 -0.244 0.000 0.931 45 Q CA -1.771 53.754 55.803 -0.463 0.000 0.730 45 Q CB 1.822 30.077 28.738 -0.805 0.000 1.315 45 Q HN 0.230 nan 8.270 nan 0.000 0.469 46 P HA -0.196 nan 4.420 nan 0.000 0.266 46 P C 0.170 177.439 177.300 -0.053 0.000 1.162 46 P CA 0.838 63.891 63.100 -0.080 0.000 0.758 46 P CB 0.701 32.364 31.700 -0.062 0.000 0.774 47 A N 4.128 126.933 122.820 -0.024 0.000 1.927 47 A HA -0.111 4.213 4.320 0.007 0.000 0.220 47 A C 1.711 179.296 177.584 0.002 0.000 1.185 47 A CA 2.116 54.151 52.037 -0.003 0.000 0.639 47 A CB -1.318 17.683 19.000 0.002 0.000 0.820 47 A HN 0.646 nan 8.150 nan 0.000 0.451 48 G N -0.939 107.859 108.800 -0.003 0.000 4.420 48 G HA2 0.474 4.439 3.960 0.007 0.000 0.299 48 G HA3 0.474 4.439 3.960 0.007 0.000 0.299 48 G C -0.264 174.633 174.900 -0.004 0.000 1.343 48 G CA -0.122 44.979 45.100 0.001 0.000 1.272 48 G HN 0.299 nan 8.290 nan 0.000 0.610 49 K N 0.260 120.651 120.400 -0.015 0.000 2.615 49 K HA 0.345 4.669 4.320 0.007 0.000 0.249 49 K C -0.408 176.155 176.600 -0.062 0.000 0.977 49 K CA -0.519 55.748 56.287 -0.034 0.000 0.833 49 K CB 1.677 34.146 32.500 -0.051 0.000 1.208 49 K HN -0.011 nan 8.250 nan 0.000 0.443 50 D N 0.831 121.188 120.400 -0.072 0.000 2.214 50 D HA -0.067 4.577 4.640 0.007 0.000 0.217 50 D C 0.230 176.298 176.300 -0.387 0.000 0.973 50 D CA 1.051 54.989 54.000 -0.102 0.000 0.880 50 D CB -0.034 40.745 40.800 -0.036 0.000 1.031 50 D HN 0.738 nan 8.370 nan 0.000 0.468 54 L N 3.526 124.676 121.223 -0.121 0.000 2.385 54 L HA 0.649 4.993 4.340 0.007 0.000 0.273 54 L C -1.107 175.731 176.870 -0.054 0.000 0.990 54 L CA -0.516 54.266 54.840 -0.095 0.000 0.821 54 L CB 1.843 43.836 42.059 -0.110 0.000 1.279 54 L HN 0.431 nan 8.230 nan 0.000 0.412 55 I N 4.770 125.334 120.570 -0.009 0.000 2.307 55 I HA 0.570 4.744 4.170 0.007 0.000 0.289 55 I C 0.102 176.235 176.117 0.027 0.000 1.021 55 I CA -0.369 60.946 61.300 0.024 0.000 1.224 55 I CB 0.832 38.871 38.000 0.064 0.000 1.376 55 I HN 0.686 nan 8.210 nan 0.000 0.470 56 A N 5.730 128.555 122.820 0.009 0.000 2.355 56 A HA 0.606 4.930 4.320 0.007 0.000 0.317 56 A C -0.763 176.839 177.584 0.030 0.000 1.094 56 A CA -0.487 51.560 52.037 0.018 0.000 0.764 56 A CB 1.717 20.711 19.000 -0.009 0.000 1.230 56 A HN 0.777 nan 8.150 nan 0.000 0.448 57 C N 3.281 122.609 119.300 0.046 0.000 2.455 57 C HA 0.737 5.201 4.460 0.007 0.000 0.321 57 C C 0.454 175.437 174.990 -0.012 0.000 1.102 57 C CA -0.034 59.013 59.018 0.048 0.000 1.413 57 C CB -0.780 27.052 27.740 0.154 0.000 1.952 57 C HN 1.200 nan 8.230 nan 0.000 0.428 58 A N 4.855 127.644 122.820 -0.052 0.000 2.331 58 A HA 0.798 5.122 4.320 0.007 0.000 0.283 58 A C 0.132 177.614 177.584 -0.171 0.000 1.142 58 A CA -0.002 51.974 52.037 -0.102 0.000 0.812 58 A CB 0.497 19.460 19.000 -0.062 0.000 1.074 58 A HN 0.870 nan 8.150 nan 0.000 0.497 59 T N 1.735 116.100 114.554 -0.315 0.000 3.011 59 T HA 0.453 4.808 4.350 0.007 0.000 0.303 59 T C -0.396 174.126 174.700 -0.296 0.000 0.997 59 T CA -0.380 61.502 62.100 -0.362 0.000 1.007 59 T CB 1.410 69.888 68.868 -0.649 0.000 1.017 59 T HN 0.499 nan 8.240 nan 0.000 0.443 60 S N 1.905 117.538 115.700 -0.113 0.000 2.489 60 S HA 0.533 5.007 4.470 0.007 0.000 0.291 60 S C 0.298 174.931 174.600 0.056 0.000 1.151 60 S CA -0.736 57.454 58.200 -0.018 0.000 1.082 60 S CB 1.043 64.240 63.200 -0.004 0.000 1.019 60 S HN 0.555 nan 8.310 nan 0.000 0.492 61 V N 3.983 123.973 119.914 0.126 0.000 2.455 61 V HA 0.205 4.329 4.120 0.007 0.000 0.273 61 V C 0.816 176.996 176.094 0.143 0.000 1.045 61 V CA -0.679 61.740 62.300 0.198 0.000 0.976 61 V CB 0.652 32.630 31.823 0.258 0.000 0.993 61 V HN 1.054 nan 8.190 nan 0.000 0.475 62 S N 5.950 121.735 115.700 0.141 0.000 2.554 62 S HA 0.040 4.514 4.470 0.007 0.000 0.290 62 S C -1.519 173.091 174.600 0.016 0.000 1.309 62 S CA -0.362 57.860 58.200 0.037 0.000 1.047 62 S CB 0.358 63.524 63.200 -0.057 0.000 0.828 62 S HN 0.609 nan 8.310 nan 0.000 0.509 63 P HA -0.057 nan 4.420 nan 0.000 0.221 63 P C 0.930 178.197 177.300 -0.055 0.000 1.145 63 P CA 1.170 64.256 63.100 -0.023 0.000 0.795 63 P CB 0.043 31.727 31.700 -0.026 0.000 0.775 64 E N -1.584 118.554 120.200 -0.103 0.000 2.015 64 E HA -0.185 4.169 4.350 0.007 0.000 0.191 64 E C 2.071 178.596 176.600 -0.125 0.000 0.991 64 E CA 1.195 57.510 56.400 -0.142 0.000 0.802 64 E CB -1.116 28.452 29.700 -0.220 0.000 0.759 64 E HN 0.366 nan 8.360 nan 0.000 0.447 65 H N 0.389 119.426 119.070 -0.055 0.000 2.352 65 H HA -0.099 4.461 4.556 0.007 0.000 0.299 65 H C 2.025 177.232 175.328 -0.201 0.000 1.097 65 H CA 1.570 57.562 56.048 -0.092 0.000 1.311 65 H CB -0.216 29.594 29.762 0.080 0.000 1.377 65 H HN 0.243 nan 8.280 nan 0.000 0.504 66 Q N 0.034 119.855 119.800 0.036 0.000 2.224 66 Q HA -0.045 4.299 4.340 0.007 0.000 0.203 66 Q C 2.240 178.179 176.000 -0.102 0.000 0.970 66 Q CA 0.947 56.746 55.803 -0.007 0.000 0.865 66 Q CB 0.094 28.852 28.738 0.034 0.000 0.922 66 Q HN 0.446 nan 8.270 nan 0.000 0.445 67 A N -0.204 122.537 122.820 -0.132 0.000 1.929 67 A HA -0.028 4.296 4.320 0.007 0.000 0.216 67 A C 2.149 179.580 177.584 -0.255 0.000 1.176 67 A CA 1.300 53.248 52.037 -0.149 0.000 0.628 67 A CB -0.872 18.058 19.000 -0.115 0.000 0.816 67 A HN 0.537 nan 8.150 nan 0.000 0.444 68 G N 0.032 108.553 108.800 -0.465 0.000 2.408 68 G HA2 -0.157 3.807 3.960 0.007 0.000 0.217 68 G HA3 -0.157 3.807 3.960 0.007 0.000 0.217 68 G C 1.501 175.871 174.900 -0.884 0.000 1.150 68 G CA 1.002 45.607 45.100 -0.825 0.000 0.776 68 G HN 0.651 nan 8.290 nan 0.000 0.542 69 I N -0.267 119.834 120.570 -0.781 0.000 3.111 69 I HA 0.161 4.335 4.170 0.007 0.000 0.272 69 I C 2.448 178.493 176.117 -0.120 0.000 1.268 69 I CA 0.679 61.795 61.300 -0.306 0.000 1.467 69 I CB 0.048 37.983 38.000 -0.108 0.000 1.087 69 I HN 0.110 nan 8.210 nan 0.000 0.467 70 R N 1.790 122.202 120.500 -0.145 0.000 2.075 70 R HA 0.083 4.427 4.340 0.007 0.000 0.226 70 R C 2.173 178.439 176.300 -0.057 0.000 1.114 70 R CA 1.702 57.761 56.100 -0.068 0.000 0.972 70 R CB -0.741 29.517 30.300 -0.069 0.000 0.869 70 R HN 0.375 nan 8.270 nan 0.000 0.437 71 A N 0.677 123.441 122.820 -0.093 0.000 2.178 71 A HA 0.069 4.394 4.320 0.007 0.000 0.218 71 A C 0.695 178.271 177.584 -0.013 0.000 1.157 71 A CA 0.680 52.683 52.037 -0.056 0.000 0.689 71 A CB -0.569 18.385 19.000 -0.076 0.000 0.787 71 A HN 0.269 nan 8.150 nan 0.000 0.465 72 L N -0.156 121.066 121.223 -0.001 0.000 2.469 72 L HA 0.304 4.649 4.340 0.007 0.000 0.253 72 L C 1.147 178.042 176.870 0.042 0.000 1.143 72 L CA -0.568 54.298 54.840 0.044 0.000 0.804 72 L CB 0.928 43.037 42.059 0.083 0.000 1.214 72 L HN 0.311 nan 8.230 nan 0.000 0.476 76 K N 1.132 121.596 120.400 0.108 0.000 2.288 76 K HA 0.152 4.476 4.320 0.007 0.000 0.201 76 K C 1.692 178.391 176.600 0.166 0.000 1.048 76 K CA 0.870 57.231 56.287 0.124 0.000 0.956 76 K CB 0.080 32.639 32.500 0.098 0.000 0.746 76 K HN 0.004 nan 8.250 nan 0.000 0.461 77 R N -1.047 119.543 120.500 0.150 0.000 2.062 77 R HA 0.007 4.351 4.340 0.007 0.000 0.226 77 R C 1.983 178.380 176.300 0.163 0.000 1.125 77 R CA 1.629 57.835 56.100 0.176 0.000 0.966 77 R CB -0.350 30.024 30.300 0.123 0.000 0.861 77 R HN 0.096 nan 8.270 nan 0.000 0.433 78 T N 1.023 115.651 114.554 0.124 0.000 2.759 78 T HA -0.213 4.141 4.350 0.007 0.000 0.269 78 T C 1.662 176.492 174.700 0.217 0.000 1.042 78 T CA 1.666 63.823 62.100 0.095 0.000 1.140 78 T CB -0.156 68.810 68.868 0.164 0.000 0.864 78 T HN 0.433 nan 8.240 nan 0.000 0.455 79 E N 0.127 120.490 120.200 0.271 0.000 2.077 79 E HA -0.165 4.189 4.350 0.007 0.000 0.193 79 E C 1.933 178.708 176.600 0.292 0.000 0.989 79 E CA 0.951 57.537 56.400 0.310 0.000 0.800 79 E CB -0.279 29.554 29.700 0.222 0.000 0.746 79 E HN 0.498 nan 8.360 nan 0.000 0.452 80 F N 1.172 121.175 119.950 0.088 0.000 2.259 80 F HA -0.092 4.439 4.527 0.007 0.000 0.298 80 F C 1.849 177.635 175.800 -0.023 0.000 1.088 80 F CA 0.766 58.790 58.000 0.041 0.000 1.358 80 F CB -0.034 38.995 39.000 0.048 0.000 1.040 80 F HN 0.057 nan 8.300 nan 0.000 0.505 81 I N -0.732 119.714 120.570 -0.206 0.000 2.179 81 I HA -0.301 3.873 4.170 0.007 0.000 0.242 81 I C 2.199 178.039 176.117 -0.462 0.000 1.088 81 I CA 1.260 62.265 61.300 -0.493 0.000 1.357 81 I CB -1.813 35.816 38.000 -0.618 0.000 1.051 81 I HN 0.278 nan 8.210 nan 0.000 0.409 82 W N 1.299 122.428 121.300 -0.285 0.000 2.342 82 W HA -0.246 4.419 4.660 0.007 0.000 0.297 82 W C 2.636 178.973 176.519 -0.304 0.000 1.213 82 W CA 0.729 57.851 57.345 -0.372 0.000 1.251 82 W CB -0.325 29.026 29.460 -0.182 0.000 1.136 82 W HN 0.001 nan 8.180 nan 0.000 0.526 83 K N 0.226 120.681 120.400 0.092 0.000 2.057 83 K HA -0.169 4.155 4.320 0.007 0.000 0.207 83 K C 2.058 178.602 176.600 -0.092 0.000 1.049 83 K CA 1.615 57.951 56.287 0.083 0.000 0.931 83 K CB -1.041 31.487 32.500 0.046 0.000 0.714 83 K HN 0.168 nan 8.250 nan 0.000 0.440 84 V N -0.327 119.369 119.914 -0.363 0.000 2.667 84 V HA -0.144 3.981 4.120 0.007 0.000 0.252 84 V C 1.898 177.783 176.094 -0.348 0.000 1.065 84 V CA 1.291 63.332 62.300 -0.431 0.000 1.083 84 V CB -0.191 31.236 31.823 -0.659 0.000 0.692 84 V HN 0.170 nan 8.190 nan 0.000 0.468 85 R N -0.633 119.705 120.500 -0.270 0.000 2.066 85 R HA 0.044 4.388 4.340 0.007 0.000 0.232 85 R C 2.182 178.454 176.300 -0.048 0.000 1.131 85 R CA 2.324 58.338 56.100 -0.144 0.000 0.955 85 R CB -0.526 29.666 30.300 -0.181 0.000 0.851 85 R HN 0.614 nan 8.270 nan 0.000 0.432 86 F N -0.137 119.852 119.950 0.064 0.000 2.186 86 F HA -0.187 4.345 4.527 0.007 0.000 0.299 86 F C 2.471 178.268 175.800 -0.005 0.000 1.090 86 F CA 0.923 58.960 58.000 0.061 0.000 1.307 86 F CB -0.244 38.793 39.000 0.062 0.000 1.019 86 F HN 0.051 nan 8.300 nan 0.000 0.489 87 T N 0.897 115.526 114.554 0.124 0.000 2.674 87 T HA -0.174 4.180 4.350 0.007 0.000 0.265 87 T C 2.027 176.779 174.700 0.087 0.000 1.039 87 T CA 1.275 63.420 62.100 0.075 0.000 1.150 87 T CB -0.543 68.325 68.868 -0.001 0.000 0.864 87 T HN 0.156 nan 8.240 nan 0.000 0.427 88 L N 1.180 122.288 121.223 -0.192 0.000 2.141 88 L HA -0.031 4.313 4.340 0.007 0.000 0.209 88 L C 2.474 179.273 176.870 -0.119 0.000 1.094 88 L CA 0.949 55.584 54.840 -0.342 0.000 0.763 88 L CB -0.527 40.832 42.059 -1.166 0.000 0.908 88 L HN 0.345 nan 8.230 nan 0.000 0.437 89 N N 0.172 118.862 118.700 -0.018 0.000 2.550 89 N HA -0.104 4.640 4.740 0.007 0.000 0.186 89 N C 1.520 177.130 175.510 0.167 0.000 1.110 89 N CA 0.279 53.462 53.050 0.223 0.000 0.912 89 N CB 0.239 38.917 38.487 0.319 0.000 0.968 89 N HN 0.328 nan 8.380 nan 0.000 0.448 90 R N -0.841 119.730 120.500 0.117 0.000 2.334 90 R HA 0.058 4.403 4.340 0.007 0.000 0.216 90 R C 0.436 176.669 176.300 -0.111 0.000 0.905 90 R CA 0.065 56.164 56.100 -0.001 0.000 1.064 90 R CB 0.144 30.401 30.300 -0.071 0.000 1.046 90 R HN 0.190 nan 8.270 nan 0.000 0.508 91 F N 0.318 120.270 119.950 0.003 0.000 2.765 91 F HA 0.210 4.741 4.527 0.007 0.000 0.302 91 F C 1.410 177.233 175.800 0.038 0.000 1.111 91 F CA 0.412 58.415 58.000 0.006 0.000 1.359 91 F CB 0.563 39.547 39.000 -0.028 0.000 1.097 91 F HN 0.149 nan 8.300 nan 0.000 0.577 92 G N 1.606 110.519 108.800 0.188 0.000 2.273 92 G HA2 -0.158 3.807 3.960 0.007 0.000 0.280 92 G HA3 -0.158 3.807 3.960 0.007 0.000 0.280 92 G C -0.210 174.800 174.900 0.184 0.000 1.047 92 G CA 0.347 45.542 45.100 0.159 0.000 0.869 92 G HN 0.559 nan 8.290 nan 0.000 0.502 93 V N -4.131 115.916 119.914 0.221 0.000 3.078 93 V HA 0.875 4.999 4.120 0.007 0.000 0.311 93 V C -0.477 175.783 176.094 0.276 0.000 1.138 93 V CA -1.609 60.817 62.300 0.209 0.000 1.007 93 V CB 2.372 34.303 31.823 0.180 0.000 1.045 93 V HN 0.048 nan 8.190 nan 0.000 0.432 94 D N 1.894 122.436 120.400 0.237 0.000 2.229 94 D HA 0.731 5.375 4.640 0.007 0.000 0.249 94 D C -0.837 175.664 176.300 0.336 0.000 1.027 94 D CA 0.297 54.439 54.000 0.237 0.000 0.923 94 D CB 2.016 42.877 40.800 0.101 0.000 1.174 94 D HN 0.681 nan 8.370 nan 0.000 0.443 95 F N -1.107 118.872 119.950 0.048 0.000 2.619 95 F HA 0.369 4.900 4.527 0.007 0.000 0.308 95 F C -0.912 174.913 175.800 0.042 0.000 1.097 95 F CA -1.118 56.913 58.000 0.051 0.000 0.953 95 F CB 1.392 40.425 39.000 0.055 0.000 1.287 95 F HN -0.007 nan 8.300 nan 0.000 0.446 96 Q N 3.600 123.471 119.800 0.119 0.000 2.333 96 Q HA 0.513 4.857 4.340 0.007 0.000 0.265 96 Q C -1.975 174.116 176.000 0.152 0.000 0.989 96 Q CA -0.514 55.310 55.803 0.036 0.000 0.842 96 Q CB 1.858 30.613 28.738 0.029 0.000 1.262 96 Q HN 0.996 nan 8.270 nan 0.000 0.451 97 L N 3.484 124.786 121.223 0.132 0.000 2.282 97 L HA 0.352 4.696 4.340 0.007 0.000 0.288 97 L C -0.490 176.485 176.870 0.175 0.000 1.033 97 L CA -0.597 54.387 54.840 0.240 0.000 0.807 97 L CB 1.531 43.773 42.059 0.306 0.000 1.209 97 L HN 0.581 nan 8.230 nan 0.000 0.423 98 D N 2.352 122.861 120.400 0.182 0.000 2.460 98 D HA 0.286 4.930 4.640 0.007 0.000 0.232 98 D C -0.796 175.573 176.300 0.115 0.000 1.079 98 D CA -0.284 53.749 54.000 0.055 0.000 0.864 98 D CB 0.393 41.223 40.800 0.050 0.000 1.048 98 D HN 0.484 nan 8.370 nan 0.000 0.523 99 H N 2.098 121.175 119.070 0.011 0.000 2.761 99 H HA 0.412 4.972 4.556 0.007 0.000 0.263 99 H C -2.294 173.033 175.328 -0.001 0.000 1.292 99 H CA -1.756 54.300 56.048 0.012 0.000 1.540 99 H CB 1.115 30.873 29.762 -0.008 0.000 1.569 99 H HN 0.057 nan 8.280 nan 0.000 0.510 100 P HA -0.249 nan 4.420 nan 0.000 0.205 100 P C 0.355 177.661 177.300 0.009 0.000 1.046 100 P CA 1.366 64.454 63.100 -0.021 0.000 0.968 100 P CB 0.319 32.023 31.700 0.007 0.000 0.753 101 E N -0.166 120.061 120.200 0.046 0.000 2.989 101 E HA 0.125 4.479 4.350 0.007 0.000 0.224 101 E C -0.352 176.302 176.600 0.091 0.000 1.175 101 E CA -0.377 56.057 56.400 0.056 0.000 1.300 101 E CB -1.148 28.574 29.700 0.037 0.000 1.422 101 E HN 0.111 nan 8.360 nan 0.000 0.439 102 N N -0.313 118.480 118.700 0.155 0.000 2.693 102 N HA -0.166 4.578 4.740 0.007 0.000 0.249 102 N C -0.661 174.936 175.510 0.145 0.000 1.119 102 N CA 0.663 53.803 53.050 0.149 0.000 0.717 102 N CB -1.227 37.304 38.487 0.072 0.000 1.071 102 N HN 0.077 nan 8.380 nan 0.000 0.555 103 V N 1.111 121.116 119.914 0.150 0.000 2.313 103 V HA 0.267 4.391 4.120 0.007 0.000 0.278 103 V C 0.591 176.790 176.094 0.175 0.000 1.017 103 V CA -0.914 61.467 62.300 0.135 0.000 0.823 103 V CB 1.531 33.400 31.823 0.077 0.000 1.010 103 V HN 0.182 nan 8.190 nan 0.000 0.443 104 L N 5.066 126.423 121.223 0.224 0.000 2.654 104 L HA 0.123 4.467 4.340 0.007 0.000 0.271 104 L C 1.155 178.146 176.870 0.202 0.000 1.169 104 L CA 0.887 55.872 54.840 0.241 0.000 0.947 104 L CB -0.079 42.156 42.059 0.293 0.000 1.232 104 L HN 0.616 nan 8.230 nan 0.000 0.486 105 N N 1.083 119.885 118.700 0.168 0.000 2.124 105 N HA 0.036 4.780 4.740 0.007 0.000 0.188 105 N C -0.233 175.358 175.510 0.135 0.000 1.045 105 N CA 1.110 54.232 53.050 0.120 0.000 0.846 105 N CB 0.325 38.857 38.487 0.076 0.000 1.020 105 N HN 0.786 nan 8.380 nan 0.000 0.432 106 S N -1.952 113.839 115.700 0.151 0.000 2.625 106 S HA 0.551 5.025 4.470 0.007 0.000 0.271 106 S C -1.644 173.093 174.600 0.227 0.000 1.161 106 S CA -0.986 57.291 58.200 0.128 0.000 0.820 106 S CB 1.349 64.566 63.200 0.028 0.000 1.137 106 S HN 0.294 nan 8.310 nan 0.000 0.470 107 Y N -0.305 120.033 120.300 0.063 0.000 2.513 107 Y HA 0.819 5.374 4.550 0.007 0.000 0.340 107 Y C -1.579 174.360 175.900 0.064 0.000 1.055 107 Y CA -1.388 56.755 58.100 0.072 0.000 1.020 107 Y CB 1.344 39.835 38.460 0.051 0.000 1.301 107 Y HN 0.818 nan 8.280 nan 0.000 0.453 108 L N 5.659 126.997 121.223 0.192 0.000 2.381 108 L HA 0.766 5.110 4.340 0.007 0.000 0.274 108 L C -1.311 175.679 176.870 0.200 0.000 0.988 108 L CA -0.976 53.927 54.840 0.106 0.000 0.824 108 L CB 1.775 43.872 42.059 0.063 0.000 1.263 108 L HN 0.828 nan 8.230 nan 0.000 0.410 109 V N 1.761 121.767 119.914 0.154 0.000 2.448 109 V HA 0.733 4.857 4.120 0.007 0.000 0.295 109 V C -0.214 175.949 176.094 0.115 0.000 1.025 109 V CA -0.364 62.037 62.300 0.168 0.000 0.859 109 V CB 1.338 33.227 31.823 0.110 0.000 0.988 109 V HN 0.865 nan 8.190 nan 0.000 0.431 110 T N 2.223 116.851 114.554 0.122 0.000 2.916 110 T HA 0.693 5.047 4.350 0.007 0.000 0.292 110 T C -1.685 173.070 174.700 0.091 0.000 1.055 110 T CA -0.187 61.964 62.100 0.084 0.000 1.009 110 T CB 1.997 70.899 68.868 0.056 0.000 1.118 110 T HN 1.051 nan 8.240 nan 0.000 0.497 111 D N 0.759 121.199 120.400 0.066 0.000 2.736 111 D HA 0.476 5.120 4.640 0.007 0.000 0.223 111 D C -1.503 174.811 176.300 0.023 0.000 1.231 111 D CA -0.376 53.665 54.000 0.068 0.000 0.818 111 D CB 2.041 42.894 40.800 0.089 0.000 1.587 111 D HN 0.662 nan 8.370 nan 0.000 0.463 112 E N 1.314 121.517 120.200 0.004 0.000 2.288 112 E HA 0.689 5.043 4.350 0.007 0.000 0.268 112 E C -0.542 175.994 176.600 -0.107 0.000 0.885 112 E CA -0.701 55.636 56.400 -0.105 0.000 0.767 112 E CB 2.433 32.000 29.700 -0.220 0.000 1.220 112 E HN 0.286 nan 8.360 nan 0.000 0.427 113 I N 2.071 122.548 120.570 -0.154 0.000 2.436 113 I HA 0.369 4.543 4.170 0.007 0.000 0.289 113 I C -1.004 175.037 176.117 -0.127 0.000 1.010 113 I CA -0.834 60.450 61.300 -0.026 0.000 1.098 113 I CB 0.946 39.002 38.000 0.094 0.000 1.266 113 I HN 0.405 nan 8.210 nan 0.000 0.434 114 F N 5.045 125.103 119.950 0.179 0.000 2.410 114 F HA 0.374 4.903 4.527 0.005 0.000 0.349 114 F C 1.149 177.147 175.800 0.330 0.000 1.117 114 F CA -0.332 57.771 58.000 0.171 0.000 1.104 114 F CB 0.802 39.848 39.000 0.076 0.000 1.122 114 F HN 0.420 nan 8.300 nan 0.000 0.483 115 F N 0.524 120.595 119.950 0.202 0.000 2.257 115 F HA -0.302 4.229 4.527 0.008 0.000 0.302 115 F C 1.813 177.700 175.800 0.144 0.000 1.056 115 F CA 0.532 58.626 58.000 0.157 0.000 1.353 115 F CB -0.209 38.873 39.000 0.136 0.000 1.064 115 F HN 0.527 nan 8.300 nan 0.000 0.520 116 D N -0.672 119.933 120.400 0.341 0.000 2.324 116 D HA 0.024 4.668 4.640 0.007 0.000 0.235 116 D C 1.393 177.796 176.300 0.172 0.000 1.095 116 D CA 0.798 54.924 54.000 0.210 0.000 0.871 116 D CB -0.291 40.601 40.800 0.153 0.000 0.906 116 D HN 0.248 nan 8.370 nan 0.000 0.522 117 G N -0.407 108.515 108.800 0.203 0.000 3.581 117 G HA2 0.160 4.124 3.960 0.007 0.000 0.248 117 G HA3 0.160 4.124 3.960 0.007 0.000 0.248 117 G C -0.024 174.947 174.900 0.118 0.000 1.037 117 G CA -0.372 44.816 45.100 0.147 0.000 0.902 117 G HN 0.239 nan 8.290 nan 0.000 0.512 118 L N 3.056 124.366 121.223 0.144 0.000 2.456 118 L HA 0.642 4.986 4.340 0.007 0.000 0.272 118 L C 0.235 177.131 176.870 0.043 0.000 1.189 118 L CA 0.204 55.101 54.840 0.095 0.000 0.846 118 L CB 1.156 43.241 42.059 0.043 0.000 1.111 118 L HN 0.304 nan 8.230 nan 0.000 0.475 119 S N 2.552 118.208 115.700 -0.075 0.000 2.622 119 S HA 0.235 4.709 4.470 0.007 0.000 0.275 119 S C 0.273 174.376 174.600 -0.829 0.000 1.112 119 S CA -0.375 57.614 58.200 -0.353 0.000 0.837 119 S CB 0.653 63.718 63.200 -0.226 0.000 1.082 119 S HN 0.747 nan 8.310 nan 0.000 0.456 120 K N 0.807 120.277 120.400 -1.550 0.000 2.009 120 K HA -0.209 4.115 4.320 0.007 0.000 0.210 120 K C 1.600 177.813 176.600 -0.646 0.000 1.049 120 K CA 2.396 57.803 56.287 -1.467 0.000 0.929 120 K CB -0.733 30.828 32.500 -1.565 0.000 0.714 120 K HN 0.710 nan 8.250 nan 0.000 0.440 121 D N -0.147 119.967 120.400 -0.477 0.000 2.133 121 D HA -0.245 4.399 4.640 0.007 0.000 0.192 121 D C 2.064 178.247 176.300 -0.195 0.000 1.001 121 D CA 1.896 55.730 54.000 -0.276 0.000 0.844 121 D CB -0.007 40.670 40.800 -0.205 0.000 0.944 121 D HN 0.213 nan 8.370 nan 0.000 0.447 122 R N -0.618 119.774 120.500 -0.180 0.000 2.066 122 R HA -0.074 4.270 4.340 0.007 0.000 0.232 122 R C 2.305 178.568 176.300 -0.061 0.000 1.131 122 R CA 1.097 57.144 56.100 -0.089 0.000 0.955 122 R CB -0.610 29.657 30.300 -0.055 0.000 0.851 122 R HN 0.289 nan 8.270 nan 0.000 0.432 123 L N 0.663 121.830 121.223 -0.093 0.000 1.970 123 L HA -0.160 4.184 4.340 0.007 0.000 0.212 123 L C 1.977 178.838 176.870 -0.016 0.000 1.071 123 L CA 1.751 56.580 54.840 -0.019 0.000 0.751 123 L CB -0.532 41.535 42.059 0.013 0.000 0.889 123 L HN 0.255 nan 8.230 nan 0.000 0.432 124 I N -0.509 120.005 120.570 -0.093 0.000 2.236 124 I HA -0.313 3.861 4.170 0.007 0.000 0.249 124 I C 2.508 178.607 176.117 -0.029 0.000 1.102 124 I CA 1.529 62.776 61.300 -0.087 0.000 1.365 124 I CB -1.626 36.246 38.000 -0.213 0.000 1.051 124 I HN 0.325 nan 8.210 nan 0.000 0.420 125 S N 0.113 115.796 115.700 -0.028 0.000 2.345 125 S HA -0.150 4.324 4.470 0.007 0.000 0.219 125 S C 2.181 176.818 174.600 0.061 0.000 1.031 125 S CA 1.590 59.799 58.200 0.015 0.000 0.984 125 S CB -0.287 62.916 63.200 0.005 0.000 0.874 125 S HN 0.464 nan 8.310 nan 0.000 0.451 126 S N 1.078 116.814 115.700 0.059 0.000 2.400 126 S HA -0.066 4.408 4.470 0.007 0.000 0.232 126 S C 1.715 176.384 174.600 0.114 0.000 1.025 126 S CA 0.953 59.205 58.200 0.086 0.000 0.993 126 S CB -0.507 62.738 63.200 0.075 0.000 0.808 126 S HN 0.441 nan 8.310 nan 0.000 0.478 127 I N 0.685 121.325 120.570 0.117 0.000 2.193 127 I HA -0.125 4.049 4.170 0.007 0.000 0.240 127 I C 2.584 178.832 176.117 0.219 0.000 1.084 127 I CA 1.151 62.546 61.300 0.159 0.000 1.365 127 I CB -0.309 37.790 38.000 0.165 0.000 1.064 127 I HN 0.205 nan 8.210 nan 0.000 0.410 128 K N 0.597 121.104 120.400 0.178 0.000 2.097 128 K HA -0.223 4.101 4.320 0.007 0.000 0.206 128 K C 1.891 178.665 176.600 0.290 0.000 1.049 128 K CA 1.765 58.226 56.287 0.291 0.000 0.933 128 K CB -0.283 32.320 32.500 0.172 0.000 0.717 128 K HN 0.209 nan 8.250 nan 0.000 0.442 129 N N 0.551 119.374 118.700 0.205 0.000 2.216 129 N HA -0.117 4.627 4.740 0.007 0.000 0.183 129 N C 1.521 177.124 175.510 0.156 0.000 1.017 129 N CA 0.756 53.926 53.050 0.200 0.000 0.861 129 N CB 0.036 38.633 38.487 0.182 0.000 0.986 129 N HN -0.117 nan 8.380 nan 0.000 0.428 130 V N 0.208 120.214 119.914 0.154 0.000 2.407 130 V HA -0.167 3.957 4.120 0.007 0.000 0.248 130 V C 1.932 178.067 176.094 0.069 0.000 1.055 130 V CA 1.511 63.875 62.300 0.107 0.000 1.049 130 V CB -0.802 31.103 31.823 0.137 0.000 0.662 130 V HN 0.337 nan 8.190 nan 0.000 0.455 131 F N 1.319 121.274 119.950 0.008 0.000 2.146 131 F HA -0.121 4.410 4.527 0.006 0.000 0.298 131 F C 2.517 178.188 175.800 -0.215 0.000 1.096 131 F CA 1.568 59.507 58.000 -0.102 0.000 1.275 131 F CB -0.322 38.644 39.000 -0.058 0.000 1.008 131 F HN 0.008 nan 8.300 nan 0.000 0.480 132 R N 0.097 120.432 120.500 -0.274 0.000 2.092 132 R HA -0.080 4.264 4.340 0.007 0.000 0.231 132 R C 2.431 178.265 176.300 -0.777 0.000 1.119 132 R CA 1.136 56.998 56.100 -0.398 0.000 0.970 132 R CB -0.935 29.399 30.300 0.057 0.000 0.864 132 R HN 0.371 nan 8.270 nan 0.000 0.440 133 A N 2.086 124.349 122.820 -0.927 0.000 1.902 133 A HA -0.248 4.076 4.320 0.007 0.000 0.217 133 A C 2.119 179.199 177.584 -0.841 0.000 1.181 133 A CA 1.882 53.015 52.037 -1.507 0.000 0.623 133 A CB -0.289 18.244 19.000 -0.777 0.000 0.818 133 A HN 0.238 nan 8.150 nan 0.000 0.443 134 K N -0.341 119.741 120.400 -0.529 0.000 2.007 134 K HA -0.052 4.272 4.320 0.007 0.000 0.206 134 K C 1.732 178.073 176.600 -0.432 0.000 1.047 134 K CA 1.589 57.714 56.287 -0.270 0.000 0.937 134 K CB -0.717 31.670 32.500 -0.188 0.000 0.718 134 K HN 0.219 nan 8.250 nan 0.000 0.438 135 L N 1.290 121.995 121.223 -0.863 0.000 2.081 135 L HA -0.191 4.153 4.340 0.007 0.000 0.212 135 L C 2.272 178.709 176.870 -0.721 0.000 1.080 135 L CA 1.815 56.044 54.840 -1.019 0.000 0.754 135 L CB -0.795 40.357 42.059 -1.511 0.000 0.893 135 L HN 0.376 nan 8.230 nan 0.000 0.433 136 Q N -0.382 119.096 119.800 -0.537 0.000 2.030 136 Q HA -0.120 4.224 4.340 0.007 0.000 0.204 136 Q C 1.231 177.152 176.000 -0.132 0.000 0.986 136 Q CA 1.375 57.053 55.803 -0.208 0.000 0.843 136 Q CB -0.740 27.892 28.738 -0.177 0.000 0.904 136 Q HN 0.399 nan 8.270 nan 0.000 0.420 142 Q N 1.696 121.417 119.800 -0.130 0.000 2.119 142 Q HA -0.233 4.111 4.340 0.007 0.000 0.201 142 Q C 1.682 177.648 176.000 -0.057 0.000 0.972 142 Q CA 2.161 57.922 55.803 -0.070 0.000 0.847 142 Q CB -0.137 28.661 28.738 0.099 0.000 0.903 142 Q HN 0.595 nan 8.270 nan 0.000 0.433 143 E N 1.285 121.437 120.200 -0.079 0.000 2.153 143 E HA -0.230 4.125 4.350 0.007 0.000 0.194 143 E C 1.906 178.398 176.600 -0.181 0.000 0.988 143 E CA 1.296 57.628 56.400 -0.113 0.000 0.811 143 E CB -0.057 29.578 29.700 -0.108 0.000 0.746 143 E HN 0.209 nan 8.360 nan 0.000 0.466 144 R N -0.674 119.627 120.500 -0.332 0.000 2.090 144 R HA 0.123 4.467 4.340 0.007 0.000 0.219 144 R C 0.561 176.512 176.300 -0.581 0.000 1.100 144 R CA 0.970 56.712 56.100 -0.596 0.000 0.991 144 R CB 0.032 29.704 30.300 -1.046 0.000 0.893 144 R HN 0.284 nan 8.270 nan 0.000 0.443 145 F N 0.959 120.856 119.950 -0.087 0.000 2.923 145 F HA 0.408 4.939 4.527 0.007 0.000 0.314 145 F C 0.664 176.530 175.800 0.109 0.000 1.196 145 F CA -0.161 57.839 58.000 -0.000 0.000 1.320 145 F CB 1.148 40.166 39.000 0.031 0.000 0.953 145 F HN 0.286 nan 8.300 nan 0.000 0.505 146 G N 0.000 108.913 108.800 0.188 0.000 5.446 146 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 146 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 146 G CA 0.000 45.210 45.100 0.184 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925