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 1xxt_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 1.244 120.282 119.070 -0.052 0.000 2.551 2 H HA 0.594 5.151 4.556 0.002 0.000 0.238 2 H C -1.211 174.088 175.328 -0.049 0.000 1.345 2 H CA -0.183 55.839 56.048 -0.044 0.000 1.105 2 H CB 0.258 30.000 29.762 -0.033 0.000 1.805 2 H HN 0.289 nan 8.280 nan 0.000 0.553 3 L N 1.828 122.901 121.223 -0.250 0.000 2.292 3 L HA 0.206 4.547 4.340 0.002 0.000 0.284 3 L C 0.729 177.426 176.870 -0.289 0.000 1.065 3 L CA -0.374 54.309 54.840 -0.263 0.000 0.806 3 L CB 1.706 43.656 42.059 -0.181 0.000 1.175 3 L HN 0.258 nan 8.230 nan 0.000 0.431 4 T N 4.812 119.199 114.554 -0.278 0.000 2.907 4 T HA 0.096 4.447 4.350 0.002 0.000 0.298 4 T C -1.434 173.185 174.700 -0.135 0.000 1.017 4 T CA -0.992 60.987 62.100 -0.201 0.000 1.118 4 T CB 1.179 69.951 68.868 -0.160 0.000 0.948 4 T HN 0.462 nan 8.240 nan 0.000 0.531 5 P HA -0.179 nan 4.420 nan 0.000 0.218 5 P C 1.045 178.303 177.300 -0.071 0.000 1.154 5 P CA 1.374 64.428 63.100 -0.077 0.000 0.872 5 P CB 0.307 31.973 31.700 -0.057 0.000 0.790 6 E N -0.004 120.155 120.200 -0.068 0.000 2.072 6 E HA -0.152 4.200 4.350 0.002 0.000 0.191 6 E C 2.083 178.643 176.600 -0.067 0.000 0.985 6 E CA 1.083 57.449 56.400 -0.057 0.000 0.801 6 E CB -0.722 28.949 29.700 -0.049 0.000 0.750 6 E HN 0.460 nan 8.360 nan 0.000 0.452 7 E N 0.324 120.470 120.200 -0.091 0.000 2.208 7 E HA -0.129 4.223 4.350 0.002 0.000 0.193 7 E C 1.820 178.344 176.600 -0.127 0.000 0.988 7 E CA 0.701 57.036 56.400 -0.108 0.000 0.828 7 E CB 0.008 29.629 29.700 -0.132 0.000 0.763 7 E HN 0.094 nan 8.360 nan 0.000 0.478 8 K N 0.572 120.899 120.400 -0.121 0.000 2.062 8 K HA -0.086 4.235 4.320 0.002 0.000 0.205 8 K C 2.360 178.905 176.600 -0.091 0.000 1.051 8 K CA 1.188 57.401 56.287 -0.124 0.000 0.941 8 K CB -0.078 32.357 32.500 -0.108 0.000 0.719 8 K HN -0.044 nan 8.250 nan 0.000 0.440 9 S N 0.402 116.064 115.700 -0.063 0.000 2.368 9 S HA -0.110 4.362 4.470 0.002 0.000 0.224 9 S C 2.109 176.703 174.600 -0.010 0.000 1.029 9 S CA 1.179 59.360 58.200 -0.032 0.000 0.988 9 S CB -0.225 62.960 63.200 -0.025 0.000 0.838 9 S HN 0.301 nan 8.310 nan 0.000 0.462 10 A N 0.928 123.737 122.820 -0.019 0.000 1.933 10 A HA 0.074 4.395 4.320 0.002 0.000 0.218 10 A C 2.381 180.008 177.584 0.073 0.000 1.175 10 A CA 1.670 53.717 52.037 0.016 0.000 0.628 10 A CB -1.023 17.976 19.000 -0.003 0.000 0.814 10 A HN 0.476 nan 8.150 nan 0.000 0.444 11 V N -0.866 119.028 119.914 -0.035 0.000 2.244 11 V HA -0.215 3.906 4.120 0.002 0.000 0.244 11 V C 2.724 178.889 176.094 0.119 0.000 1.042 11 V CA 2.482 64.701 62.300 -0.134 0.000 1.006 11 V CB -1.250 30.289 31.823 -0.473 0.000 0.641 11 V HN 0.567 nan 8.190 nan 0.000 0.446 12 T N 0.236 114.811 114.554 0.036 0.000 2.653 12 T HA -0.262 4.089 4.350 0.002 0.000 0.268 12 T C 1.930 176.729 174.700 0.164 0.000 1.035 12 T CA 2.061 64.214 62.100 0.089 0.000 1.154 12 T CB -0.417 68.459 68.868 0.013 0.000 0.862 12 T HN 0.572 nan 8.240 nan 0.000 0.441 13 A N 0.970 123.860 122.820 0.117 0.000 1.968 13 A HA 0.092 4.414 4.320 0.002 0.000 0.217 13 A C 2.237 179.886 177.584 0.107 0.000 1.169 13 A CA 0.834 52.931 52.037 0.101 0.000 0.638 13 A CB -0.549 18.488 19.000 0.061 0.000 0.812 13 A HN 0.442 nan 8.150 nan 0.000 0.446 14 L N -1.208 120.097 121.223 0.137 0.000 2.072 14 L HA -0.086 4.255 4.340 0.002 0.000 0.205 14 L C 2.165 179.061 176.870 0.044 0.000 1.079 14 L CA 1.649 56.473 54.840 -0.027 0.000 0.752 14 L CB -1.089 40.946 42.059 -0.041 0.000 0.906 14 L HN 0.751 nan 8.230 nan 0.000 0.436 15 W N 1.156 122.507 121.300 0.085 0.000 2.321 15 W HA -0.213 4.448 4.660 0.002 0.000 0.306 15 W C 1.951 178.535 176.519 0.109 0.000 1.217 15 W CA 1.587 59.016 57.345 0.139 0.000 1.257 15 W CB -0.352 29.231 29.460 0.205 0.000 1.145 15 W HN 0.361 nan 8.180 nan 0.000 0.509 16 G N 0.403 109.306 108.800 0.173 0.000 2.479 16 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 16 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 16 G C 1.465 176.381 174.900 0.026 0.000 1.115 16 G CA 0.695 45.846 45.100 0.086 0.000 0.757 16 G HN 0.262 nan 8.290 nan 0.000 0.560 17 K N -0.296 120.132 120.400 0.048 0.000 2.404 17 K HA 0.216 4.537 4.320 0.002 0.000 0.194 17 K C 0.013 176.682 176.600 0.114 0.000 1.023 17 K CA -0.275 56.088 56.287 0.126 0.000 1.094 17 K CB 0.903 33.589 32.500 0.310 0.000 0.841 17 K HN 0.129 nan 8.250 nan 0.000 0.523 18 V N 2.764 122.617 119.914 -0.101 0.000 2.498 18 V HA 0.037 4.158 4.120 0.002 0.000 0.279 18 V C 0.125 176.037 176.094 -0.303 0.000 1.048 18 V CA -0.856 61.273 62.300 -0.285 0.000 0.967 18 V CB 1.150 32.479 31.823 -0.824 0.000 0.988 18 V HN 0.222 nan 8.190 nan 0.000 0.473 19 N N 4.723 123.272 118.700 -0.251 0.000 2.521 19 N HA 0.112 4.853 4.740 0.002 0.000 0.236 19 N C 0.760 176.141 175.510 -0.214 0.000 1.067 19 N CA -0.028 52.910 53.050 -0.186 0.000 0.939 19 N CB 1.548 39.955 38.487 -0.133 0.000 1.201 19 N HN 0.380 nan 8.380 nan 0.000 0.511 20 V N 3.207 123.009 119.914 -0.187 0.000 2.392 20 V HA -0.249 3.872 4.120 0.002 0.000 0.249 20 V C 1.376 177.428 176.094 -0.070 0.000 1.059 20 V CA 1.725 63.951 62.300 -0.124 0.000 1.051 20 V CB -0.427 31.381 31.823 -0.024 0.000 0.658 20 V HN 0.561 nan 8.190 nan 0.000 0.455 21 D N 0.042 120.407 120.400 -0.058 0.000 2.087 21 D HA -0.175 4.466 4.640 0.002 0.000 0.192 21 D C 2.274 178.550 176.300 -0.041 0.000 0.993 21 D CA 1.708 55.687 54.000 -0.035 0.000 0.828 21 D CB -0.195 40.588 40.800 -0.028 0.000 0.968 21 D HN 0.559 nan 8.370 nan 0.000 0.448 22 E N -0.013 120.152 120.200 -0.059 0.000 2.046 22 E HA -0.084 4.267 4.350 0.002 0.000 0.190 22 E C 2.320 178.882 176.600 -0.063 0.000 0.982 22 E CA 0.559 56.934 56.400 -0.042 0.000 0.800 22 E CB 0.001 29.687 29.700 -0.023 0.000 0.756 22 E HN 0.060 nan 8.360 nan 0.000 0.449 23 V N 1.138 120.956 119.914 -0.161 0.000 2.343 23 V HA -0.203 3.918 4.120 0.002 0.000 0.247 23 V C 2.354 178.390 176.094 -0.096 0.000 1.051 23 V CA 2.047 64.222 62.300 -0.207 0.000 1.036 23 V CB -0.956 30.662 31.823 -0.343 0.000 0.654 23 V HN 0.418 nan 8.190 nan 0.000 0.451 24 G N -0.096 108.664 108.800 -0.067 0.000 2.418 24 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 24 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 24 G C 1.618 176.503 174.900 -0.024 0.000 1.158 24 G CA 0.923 46.003 45.100 -0.033 0.000 0.771 24 G HN 0.583 nan 8.290 nan 0.000 0.545 25 G N 0.056 108.845 108.800 -0.017 0.000 2.408 25 G HA2 -0.107 3.854 3.960 0.002 0.000 0.217 25 G HA3 -0.107 3.854 3.960 0.002 0.000 0.217 25 G C 1.557 176.455 174.900 -0.004 0.000 1.150 25 G CA 1.057 46.154 45.100 -0.005 0.000 0.776 25 G HN 0.501 nan 8.290 nan 0.000 0.542 26 E N 0.200 120.401 120.200 0.001 0.000 2.072 26 E HA 0.018 4.369 4.350 0.002 0.000 0.190 26 E C 2.854 179.453 176.600 -0.003 0.000 0.982 26 E CA 0.692 57.101 56.400 0.014 0.000 0.803 26 E CB -0.105 29.637 29.700 0.069 0.000 0.755 26 E HN 0.340 nan 8.360 nan 0.000 0.453 27 A N 1.047 123.858 122.820 -0.015 0.000 1.858 27 A HA -0.184 4.137 4.320 0.002 0.000 0.216 27 A C 2.118 179.692 177.584 -0.015 0.000 1.190 27 A CA 1.169 53.192 52.037 -0.023 0.000 0.617 27 A CB -0.697 18.275 19.000 -0.047 0.000 0.827 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 L N -0.033 121.179 121.223 -0.019 0.000 2.083 28 L HA -0.021 4.321 4.340 0.002 0.000 0.209 28 L C 2.429 179.274 176.870 -0.042 0.000 1.083 28 L CA 2.115 56.940 54.840 -0.025 0.000 0.752 28 L CB -0.821 41.222 42.059 -0.027 0.000 0.899 28 L HN 0.339 nan 8.230 nan 0.000 0.433 29 G N -1.178 107.603 108.800 -0.032 0.000 2.404 29 G HA2 -0.230 3.732 3.960 0.002 0.000 0.215 29 G HA3 -0.230 3.732 3.960 0.002 0.000 0.215 29 G C 1.761 176.634 174.900 -0.044 0.000 1.174 29 G CA 0.592 45.671 45.100 -0.035 0.000 0.780 29 G HN 0.325 nan 8.290 nan 0.000 0.537 30 R N -0.562 119.913 120.500 -0.041 0.000 2.096 30 R HA -0.008 4.333 4.340 0.002 0.000 0.235 30 R C 2.500 178.763 176.300 -0.061 0.000 1.127 30 R CA 1.115 57.178 56.100 -0.062 0.000 0.968 30 R CB -0.472 29.794 30.300 -0.057 0.000 0.861 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 1.026 122.243 121.223 -0.009 0.000 2.012 31 L HA -0.174 4.167 4.340 0.002 0.000 0.210 31 L C 1.934 178.798 176.870 -0.009 0.000 1.073 31 L CA 1.708 56.580 54.840 0.053 0.000 0.748 31 L CB -0.278 41.824 42.059 0.072 0.000 0.891 31 L HN 0.158 nan 8.230 nan 0.000 0.431 32 L N -1.619 119.584 121.223 -0.034 0.000 2.201 32 L HA -0.168 4.173 4.340 0.002 0.000 0.212 32 L C 2.226 179.049 176.870 -0.079 0.000 1.105 32 L CA 0.697 55.513 54.840 -0.039 0.000 0.775 32 L CB -0.399 41.639 42.059 -0.035 0.000 0.913 32 L HN 0.199 nan 8.230 nan 0.000 0.440 33 V N -1.397 118.454 119.914 -0.105 0.000 2.426 33 V HA -0.124 3.997 4.120 0.002 0.000 0.242 33 V C 2.258 178.220 176.094 -0.220 0.000 1.036 33 V CA 0.891 63.115 62.300 -0.127 0.000 1.044 33 V CB 0.350 32.111 31.823 -0.102 0.000 0.688 33 V HN 0.117 nan 8.190 nan 0.000 0.462 34 V N -1.194 118.513 119.914 -0.345 0.000 2.379 34 V HA -0.130 3.991 4.120 0.002 0.000 0.245 34 V C 0.833 176.377 176.094 -0.917 0.000 1.044 34 V CA 1.405 63.318 62.300 -0.645 0.000 1.036 34 V CB -0.583 30.758 31.823 -0.803 0.000 0.664 34 V HN 0.613 nan 8.190 nan 0.000 0.453 35 Y N 0.197 120.255 120.300 -0.403 0.000 2.915 35 Y HA 0.399 4.950 4.550 0.002 0.000 0.350 35 Y C -1.654 173.739 175.900 -0.845 0.000 1.061 35 Y CA -3.150 54.370 58.100 -0.968 0.000 1.179 35 Y CB 0.136 37.933 38.460 -1.106 0.000 1.180 35 Y HN 0.159 nan 8.280 nan 0.000 0.605 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 1.182 178.484 177.300 0.003 0.000 1.146 36 P CA 1.770 64.816 63.100 -0.089 0.000 0.820 36 P CB -0.081 31.642 31.700 0.038 0.000 0.778 37 W N 0.692 122.046 121.300 0.090 0.000 2.525 37 W HA -0.064 4.597 4.660 0.002 0.000 0.259 37 W C 1.609 178.156 176.519 0.048 0.000 1.253 37 W CA 1.354 58.724 57.345 0.042 0.000 1.262 37 W CB -2.426 27.051 29.460 0.027 0.000 1.122 37 W HN -0.041 nan 8.180 nan 0.000 0.607 38 T N -1.515 112.961 114.554 -0.130 0.000 3.007 38 T HA -0.170 4.181 4.350 0.002 0.000 0.270 38 T C 1.489 176.333 174.700 0.241 0.000 1.107 38 T CA 1.390 63.557 62.100 0.111 0.000 1.118 38 T CB -0.557 68.361 68.868 0.083 0.000 0.889 38 T HN 0.469 nan 8.240 nan 0.000 0.506 39 Q N 1.084 120.966 119.800 0.138 0.000 2.439 39 Q HA -0.058 4.283 4.340 0.002 0.000 0.211 39 Q C 2.466 178.466 176.000 0.000 0.000 0.978 39 Q CA 0.850 56.754 55.803 0.169 0.000 0.897 39 Q CB -0.335 28.458 28.738 0.093 0.000 0.956 39 Q HN 0.756 nan 8.270 nan 0.000 0.483 40 R N -0.046 120.344 120.500 -0.184 0.000 2.241 40 R HA -0.127 4.214 4.340 0.002 0.000 0.224 40 R C 0.803 176.726 176.300 -0.627 0.000 1.101 40 R CA 1.306 57.153 56.100 -0.420 0.000 0.995 40 R CB -0.272 29.680 30.300 -0.580 0.000 0.870 40 R HN 0.231 nan 8.270 nan 0.000 0.463 41 F N -0.422 119.246 119.950 -0.469 0.000 2.749 41 F HA 0.288 4.816 4.527 0.002 0.000 0.300 41 F C 0.350 175.477 175.800 -1.121 0.000 1.103 41 F CA -0.268 57.229 58.000 -0.838 0.000 1.342 41 F CB 0.441 38.780 39.000 -1.102 0.000 1.098 41 F HN -0.136 nan 8.300 nan 0.000 0.586 42 F N -0.066 119.750 119.950 -0.223 0.000 2.831 42 F HA 0.295 4.823 4.527 0.002 0.000 0.355 42 F C 1.294 176.945 175.800 -0.249 0.000 1.341 42 F CA -0.486 57.173 58.000 -0.569 0.000 1.201 42 F CB -0.041 38.453 39.000 -0.844 0.000 1.058 42 F HN -0.148 nan 8.300 nan 0.000 0.514 43 E N 0.326 120.512 120.200 -0.024 0.000 2.072 43 E HA -0.150 4.201 4.350 0.002 0.000 0.191 43 E C 2.239 178.915 176.600 0.126 0.000 0.985 43 E CA 1.528 57.952 56.400 0.041 0.000 0.801 43 E CB -0.248 29.454 29.700 0.002 0.000 0.750 43 E HN 0.432 nan 8.360 nan 0.000 0.452 44 S N -0.163 115.642 115.700 0.175 0.000 2.595 44 S HA 0.005 4.476 4.470 0.002 0.000 0.235 44 S C 1.775 176.616 174.600 0.401 0.000 0.974 44 S CA 0.201 58.550 58.200 0.249 0.000 0.942 44 S CB -0.683 62.656 63.200 0.231 0.000 0.766 44 S HN 0.194 nan 8.310 nan 0.000 0.536 45 F N 1.907 121.917 119.950 0.100 0.000 2.367 45 F HA 0.307 4.835 4.527 0.002 0.000 0.298 45 F C 2.068 177.901 175.800 0.055 0.000 1.094 45 F CA 0.186 58.236 58.000 0.083 0.000 1.409 45 F CB 0.021 39.083 39.000 0.102 0.000 1.064 45 F HN 0.600 nan 8.300 nan 0.000 0.528 46 G N 0.219 109.162 108.800 0.238 0.000 2.348 46 G HA2 -0.227 3.734 3.960 0.002 0.000 0.199 46 G HA3 -0.227 3.734 3.960 0.002 0.000 0.199 46 G C -1.426 173.540 174.900 0.109 0.000 1.235 46 G CA -0.414 44.768 45.100 0.135 0.000 1.264 46 G HN 0.069 nan 8.290 nan 0.000 0.543 47 D N 1.523 121.972 120.400 0.082 0.000 2.352 47 D HA 0.535 5.177 4.640 0.002 0.000 0.245 47 D C 1.139 177.477 176.300 0.063 0.000 1.224 47 D CA 0.043 54.079 54.000 0.060 0.000 0.879 47 D CB 0.127 40.952 40.800 0.042 0.000 1.057 47 D HN 0.443 nan 8.370 nan 0.000 0.491 48 L N 2.595 123.853 121.223 0.059 0.000 3.229 48 L HA 0.165 4.506 4.340 0.002 0.000 0.286 48 L C 1.683 178.572 176.870 0.032 0.000 1.239 48 L CA -0.251 54.620 54.840 0.050 0.000 1.035 48 L CB 0.361 42.460 42.059 0.067 0.000 1.408 48 L HN 0.198 nan 8.230 nan 0.000 0.593 49 S N -0.076 115.641 115.700 0.028 0.000 2.419 49 S HA -0.070 4.402 4.470 0.002 0.000 0.233 49 S C 1.060 175.666 174.600 0.011 0.000 1.016 49 S CA 1.533 59.745 58.200 0.020 0.000 0.974 49 S CB -0.269 62.943 63.200 0.019 0.000 0.786 49 S HN 0.684 nan 8.310 nan 0.000 0.492 50 T N -2.763 111.796 114.554 0.008 0.000 2.883 50 T HA 0.447 4.798 4.350 0.002 0.000 0.301 50 T C -2.849 171.847 174.700 -0.007 0.000 1.158 50 T CA -1.911 60.189 62.100 -0.001 0.000 1.007 50 T CB 1.824 70.692 68.868 -0.001 0.000 1.186 50 T HN -0.302 nan 8.240 nan 0.000 0.499 51 P HA -0.137 nan 4.420 nan 0.000 0.215 51 P C 1.161 178.450 177.300 -0.018 0.000 1.163 51 P CA 1.420 64.504 63.100 -0.026 0.000 0.894 51 P CB -0.032 31.647 31.700 -0.035 0.000 0.791 52 D N -0.254 120.138 120.400 -0.014 0.000 2.123 52 D HA -0.179 4.462 4.640 0.002 0.000 0.196 52 D C 1.906 178.204 176.300 -0.003 0.000 0.992 52 D CA 1.710 55.704 54.000 -0.010 0.000 0.833 52 D CB -0.739 40.056 40.800 -0.009 0.000 0.954 52 D HN 0.154 nan 8.370 nan 0.000 0.455 53 A N 0.966 123.787 122.820 0.002 0.000 1.969 53 A HA -0.052 4.269 4.320 0.002 0.000 0.218 53 A C 2.580 180.174 177.584 0.018 0.000 1.169 53 A CA 0.837 52.881 52.037 0.012 0.000 0.635 53 A CB -0.482 18.528 19.000 0.016 0.000 0.810 53 A HN 0.145 nan 8.150 nan 0.000 0.445 54 V N -0.138 119.783 119.914 0.011 0.000 2.302 54 V HA -0.205 3.916 4.120 0.002 0.000 0.243 54 V C 2.600 178.699 176.094 0.009 0.000 1.036 54 V CA 1.766 64.074 62.300 0.014 0.000 1.020 54 V CB -0.626 31.196 31.823 -0.001 0.000 0.657 54 V HN 0.474 nan 8.190 nan 0.000 0.453 55 M N 0.767 120.365 119.600 -0.003 0.000 2.202 55 M HA -0.096 4.386 4.480 0.002 0.000 0.262 55 M C 2.170 178.470 176.300 -0.001 0.000 1.063 55 M CA 2.054 57.351 55.300 -0.006 0.000 1.097 55 M CB -1.800 30.791 32.600 -0.013 0.000 1.382 55 M HN 0.449 nan 8.290 nan 0.000 0.413 56 G N -0.096 108.705 108.800 0.002 0.000 2.494 56 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 56 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 56 G C 0.814 175.717 174.900 0.004 0.000 1.140 56 G CA -0.198 44.903 45.100 0.001 0.000 0.801 56 G HN 0.431 nan 8.290 nan 0.000 0.536 57 N N 1.698 120.407 118.700 0.015 0.000 2.414 57 N HA 0.036 4.778 4.740 0.002 0.000 0.268 57 N C -1.092 174.419 175.510 0.001 0.000 1.286 57 N CA -1.219 51.842 53.050 0.020 0.000 0.896 57 N CB 1.869 40.389 38.487 0.056 0.000 1.093 57 N HN 0.051 nan 8.380 nan 0.000 0.480 58 P HA -0.097 nan 4.420 nan 0.000 0.221 58 P C 0.765 178.013 177.300 -0.086 0.000 1.150 58 P CA 1.099 64.174 63.100 -0.042 0.000 0.800 58 P CB 0.471 32.146 31.700 -0.042 0.000 0.787 59 K N -0.312 119.995 120.400 -0.155 0.000 2.155 59 K HA -0.018 4.303 4.320 0.002 0.000 0.203 59 K C 2.067 178.484 176.600 -0.304 0.000 1.052 59 K CA 0.789 56.830 56.287 -0.409 0.000 0.948 59 K CB -0.370 31.676 32.500 -0.758 0.000 0.728 59 K HN 0.002 nan 8.250 nan 0.000 0.448 60 V N 1.362 121.273 119.914 -0.004 0.000 2.323 60 V HA -0.225 3.896 4.120 0.002 0.000 0.244 60 V C 1.922 178.065 176.094 0.082 0.000 1.041 60 V CA 1.685 64.078 62.300 0.153 0.000 1.025 60 V CB -0.225 31.663 31.823 0.110 0.000 0.656 60 V HN 0.216 nan 8.190 nan 0.000 0.451 61 K N 0.482 120.898 120.400 0.027 0.000 2.063 61 K HA -0.110 4.212 4.320 0.002 0.000 0.208 61 K C 2.163 178.775 176.600 0.019 0.000 1.048 61 K CA 1.640 57.936 56.287 0.014 0.000 0.928 61 K CB -0.533 31.966 32.500 -0.001 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.442 62 A N -0.077 122.749 122.820 0.011 0.000 1.968 62 A HA -0.155 4.166 4.320 0.002 0.000 0.217 62 A C 1.912 179.544 177.584 0.079 0.000 1.169 62 A CA 1.514 53.563 52.037 0.020 0.000 0.638 62 A CB -0.584 18.408 19.000 -0.013 0.000 0.812 62 A HN 0.373 nan 8.150 nan 0.000 0.446 63 H N -0.248 118.838 119.070 0.027 0.000 2.395 63 H HA 0.048 4.605 4.556 0.002 0.000 0.299 63 H C 2.147 177.533 175.328 0.097 0.000 1.070 63 H CA 1.530 57.650 56.048 0.120 0.000 1.356 63 H CB -0.468 29.468 29.762 0.289 0.000 1.401 63 H HN 0.323 nan 8.280 nan 0.000 0.524 64 G N 0.607 109.420 108.800 0.022 0.000 2.440 64 G HA2 -0.291 3.671 3.960 0.002 0.000 0.218 64 G HA3 -0.291 3.671 3.960 0.002 0.000 0.218 64 G C 1.734 176.613 174.900 -0.035 0.000 1.154 64 G CA 0.709 45.789 45.100 -0.033 0.000 0.767 64 G HN 0.362 nan 8.290 nan 0.000 0.552 65 K N 0.558 120.953 120.400 -0.009 0.000 2.097 65 K HA -0.060 4.262 4.320 0.002 0.000 0.205 65 K C 2.414 179.028 176.600 0.023 0.000 1.050 65 K CA 1.390 57.684 56.287 0.011 0.000 0.938 65 K CB -0.154 32.355 32.500 0.015 0.000 0.718 65 K HN 0.334 nan 8.250 nan 0.000 0.442 66 K N 0.296 120.693 120.400 -0.005 0.000 2.057 66 K HA -0.073 4.248 4.320 0.002 0.000 0.206 66 K C 1.965 178.568 176.600 0.006 0.000 1.050 66 K CA 0.942 57.233 56.287 0.008 0.000 0.935 66 K CB 0.089 32.596 32.500 0.013 0.000 0.715 66 K HN -0.084 nan 8.250 nan 0.000 0.439 67 V N 1.511 121.370 119.914 -0.092 0.000 2.270 67 V HA -0.241 3.880 4.120 0.002 0.000 0.245 67 V C 2.302 178.456 176.094 0.100 0.000 1.043 67 V CA 1.385 63.669 62.300 -0.027 0.000 1.014 67 V CB -0.331 31.414 31.823 -0.130 0.000 0.645 67 V HN 0.410 nan 8.190 nan 0.000 0.447 68 L N 0.333 121.613 121.223 0.095 0.000 2.201 68 L HA -0.082 4.259 4.340 0.002 0.000 0.212 68 L C 2.463 179.528 176.870 0.326 0.000 1.105 68 L CA 1.982 56.948 54.840 0.211 0.000 0.775 68 L CB -1.573 40.567 42.059 0.136 0.000 0.913 68 L HN 0.485 nan 8.230 nan 0.000 0.440 69 G N -0.382 108.546 108.800 0.213 0.000 2.453 69 G HA2 -0.283 3.678 3.960 0.002 0.000 0.215 69 G HA3 -0.283 3.678 3.960 0.002 0.000 0.215 69 G C 1.737 176.777 174.900 0.233 0.000 1.201 69 G CA 0.929 46.151 45.100 0.204 0.000 0.784 69 G HN 0.480 nan 8.290 nan 0.000 0.545 70 A N 0.249 123.200 122.820 0.218 0.000 1.940 70 A HA 0.013 4.335 4.320 0.002 0.000 0.219 70 A C 2.207 179.995 177.584 0.340 0.000 1.176 70 A CA 1.726 53.908 52.037 0.241 0.000 0.631 70 A CB -0.579 18.576 19.000 0.258 0.000 0.814 70 A HN 0.474 nan 8.150 nan 0.000 0.446 71 F N 0.539 120.606 119.950 0.195 0.000 2.102 71 F HA -0.153 4.375 4.527 0.002 0.000 0.298 71 F C 2.671 178.538 175.800 0.113 0.000 1.105 71 F CA 1.903 59.997 58.000 0.156 0.000 1.239 71 F CB -0.444 38.596 39.000 0.067 0.000 0.991 71 F HN 0.218 nan 8.300 nan 0.000 0.474 72 S N 0.248 116.193 115.700 0.408 0.000 2.365 72 S HA -0.256 4.215 4.470 0.002 0.000 0.225 72 S C 1.686 176.352 174.600 0.110 0.000 1.039 72 S CA 2.011 60.420 58.200 0.347 0.000 1.033 72 S CB -0.643 62.921 63.200 0.607 0.000 0.887 72 S HN 0.524 nan 8.310 nan 0.000 0.447 73 D N 0.328 120.799 120.400 0.118 0.000 2.218 73 D HA -0.007 4.634 4.640 0.002 0.000 0.204 73 D C 1.962 178.265 176.300 0.006 0.000 0.976 73 D CA 1.105 55.142 54.000 0.062 0.000 0.853 73 D CB -0.879 39.946 40.800 0.041 0.000 0.939 73 D HN 0.532 nan 8.370 nan 0.000 0.481 74 G N 0.347 109.095 108.800 -0.087 0.000 2.484 74 G HA2 -0.125 3.836 3.960 0.002 0.000 0.218 74 G HA3 -0.125 3.836 3.960 0.002 0.000 0.218 74 G C 1.552 176.369 174.900 -0.138 0.000 1.130 74 G CA -0.047 44.961 45.100 -0.154 0.000 0.784 74 G HN 0.270 nan 8.290 nan 0.000 0.543 75 L N 0.471 121.537 121.223 -0.263 0.000 2.551 75 L HA 0.102 4.444 4.340 0.002 0.000 0.228 75 L C 2.819 179.578 176.870 -0.186 0.000 1.153 75 L CA 0.516 55.162 54.840 -0.322 0.000 0.851 75 L CB -0.016 41.737 42.059 -0.509 0.000 0.959 75 L HN 0.309 nan 8.230 nan 0.000 0.451 76 A N -1.539 121.216 122.820 -0.108 0.000 2.267 76 A HA 0.026 4.347 4.320 0.002 0.000 0.213 76 A C 0.505 177.802 177.584 -0.479 0.000 1.192 76 A CA 0.217 52.118 52.037 -0.226 0.000 0.851 76 A CB -0.330 18.547 19.000 -0.206 0.000 0.881 76 A HN 0.476 nan 8.150 nan 0.000 0.494 77 H N -1.400 117.573 119.070 -0.161 0.000 2.676 77 H HA 0.297 4.854 4.556 0.002 0.000 0.238 77 H C 0.594 175.837 175.328 -0.142 0.000 1.276 77 H CA -0.603 55.354 56.048 -0.152 0.000 0.983 77 H CB 0.212 29.861 29.762 -0.188 0.000 2.000 77 H HN 0.157 nan 8.280 nan 0.000 0.584 78 L N 0.773 121.953 121.223 -0.073 0.000 2.447 78 L HA -0.103 4.238 4.340 0.002 0.000 0.225 78 L C 0.844 177.676 176.870 -0.063 0.000 1.148 78 L CA 1.527 56.313 54.840 -0.091 0.000 0.808 78 L CB -0.109 41.868 42.059 -0.136 0.000 0.928 78 L HN 0.433 nan 8.230 nan 0.000 0.448 79 D N -1.704 118.665 120.400 -0.051 0.000 2.349 79 D HA 0.033 4.674 4.640 0.002 0.000 0.214 79 D C 0.403 176.687 176.300 -0.026 0.000 1.063 79 D CA 0.276 54.253 54.000 -0.039 0.000 0.847 79 D CB 0.190 40.963 40.800 -0.044 0.000 0.933 79 D HN 0.232 nan 8.370 nan 0.000 0.513 80 N N 0.402 119.093 118.700 -0.016 0.000 2.725 80 N HA 0.077 4.818 4.740 0.002 0.000 0.225 80 N C 0.560 176.050 175.510 -0.032 0.000 1.465 80 N CA -0.018 53.018 53.050 -0.024 0.000 0.830 80 N CB -0.064 38.412 38.487 -0.018 0.000 1.460 80 N HN -0.158 nan 8.380 nan 0.000 0.538 81 L N 0.103 121.322 121.223 -0.007 0.000 2.093 81 L HA -0.022 4.319 4.340 0.002 0.000 0.208 81 L C 2.128 179.057 176.870 0.098 0.000 1.085 81 L CA 0.929 55.813 54.840 0.074 0.000 0.755 81 L CB -0.121 42.007 42.059 0.115 0.000 0.904 81 L HN 0.274 nan 8.230 nan 0.000 0.435 82 K N 0.399 120.799 120.400 0.000 0.000 2.009 82 K HA -0.145 4.177 4.320 0.002 0.000 0.210 82 K C 2.037 178.624 176.600 -0.023 0.000 1.049 82 K CA 1.685 57.938 56.287 -0.058 0.000 0.929 82 K CB -0.620 31.737 32.500 -0.238 0.000 0.714 82 K HN 0.322 nan 8.250 nan 0.000 0.440 83 G N -1.190 107.575 108.800 -0.058 0.000 2.448 83 G HA2 -0.162 3.799 3.960 0.002 0.000 0.218 83 G HA3 -0.162 3.799 3.960 0.002 0.000 0.218 83 G C 1.349 176.167 174.900 -0.137 0.000 1.135 83 G CA 1.127 46.191 45.100 -0.060 0.000 0.784 83 G HN 0.289 nan 8.290 nan 0.000 0.543 84 T N 0.607 115.013 114.554 -0.247 0.000 2.857 84 T HA 0.004 4.355 4.350 0.002 0.000 0.266 84 T C 1.451 175.787 174.700 -0.608 0.000 1.048 84 T CA 0.638 62.408 62.100 -0.551 0.000 1.139 84 T CB -0.234 68.129 68.868 -0.841 0.000 0.874 84 T HN 0.308 nan 8.240 nan 0.000 0.455 85 F N 0.502 120.393 119.950 -0.098 0.000 2.641 85 F HA 0.517 5.045 4.527 0.002 0.000 0.302 85 F C 2.022 177.822 175.800 -0.001 0.000 1.098 85 F CA -0.586 57.375 58.000 -0.065 0.000 1.318 85 F CB -0.224 38.718 39.000 -0.097 0.000 1.035 85 F HN 0.065 nan 8.300 nan 0.000 0.551 86 A N 0.340 123.240 122.820 0.133 0.000 1.873 86 A HA -0.220 4.101 4.320 0.002 0.000 0.218 86 A C 2.278 179.930 177.584 0.114 0.000 1.193 86 A CA 2.669 54.792 52.037 0.145 0.000 0.629 86 A CB -1.154 17.907 19.000 0.102 0.000 0.826 86 A HN 0.321 nan 8.150 nan 0.000 0.447 87 T N -0.284 114.314 114.554 0.074 0.000 2.821 87 T HA -0.067 4.284 4.350 0.002 0.000 0.267 87 T C 1.752 176.514 174.700 0.103 0.000 1.046 87 T CA 1.300 63.438 62.100 0.062 0.000 1.139 87 T CB -0.258 68.628 68.868 0.029 0.000 0.871 87 T HN 0.196 nan 8.240 nan 0.000 0.454 88 L N 1.186 122.504 121.223 0.157 0.000 2.093 88 L HA 0.087 4.428 4.340 0.002 0.000 0.208 88 L C 2.672 179.723 176.870 0.301 0.000 1.085 88 L CA 1.327 56.321 54.840 0.256 0.000 0.755 88 L CB -1.058 41.188 42.059 0.311 0.000 0.904 88 L HN 0.197 nan 8.230 nan 0.000 0.435 89 S N -0.877 114.954 115.700 0.218 0.000 2.368 89 S HA -0.180 4.291 4.470 0.002 0.000 0.225 89 S C 1.828 176.508 174.600 0.132 0.000 1.030 89 S CA 1.398 59.734 58.200 0.227 0.000 0.999 89 S CB -0.118 63.227 63.200 0.241 0.000 0.844 89 S HN 0.582 nan 8.310 nan 0.000 0.459 90 E N 0.399 120.645 120.200 0.076 0.000 2.072 90 E HA -0.127 4.224 4.350 0.002 0.000 0.191 90 E C 2.120 178.695 176.600 -0.042 0.000 0.985 90 E CA 1.153 57.550 56.400 -0.005 0.000 0.801 90 E CB -0.302 29.402 29.700 0.008 0.000 0.750 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 L N 0.695 121.925 121.223 0.013 0.000 2.017 91 L HA -0.190 4.151 4.340 0.002 0.000 0.208 91 L C 2.070 178.872 176.870 -0.113 0.000 1.073 91 L CA 1.937 56.749 54.840 -0.047 0.000 0.745 91 L CB -0.296 41.749 42.059 -0.024 0.000 0.894 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -2.245 116.816 119.070 -0.015 0.000 2.421 92 H HA -0.175 4.383 4.556 0.002 0.000 0.298 92 H C 2.298 177.555 175.328 -0.119 0.000 1.087 92 H CA 1.760 57.849 56.048 0.068 0.000 1.330 92 H CB -0.339 29.659 29.762 0.393 0.000 1.388 92 H HN 0.550 nan 8.280 nan 0.000 0.526 93 C N 0.299 119.368 119.300 -0.386 0.000 2.675 93 C HA -0.089 4.372 4.460 0.002 0.000 0.285 93 C C 2.260 176.979 174.990 -0.452 0.000 1.282 93 C CA 0.993 59.541 59.018 -0.782 0.000 1.708 93 C CB -0.459 26.614 27.740 -1.111 0.000 2.134 93 C HN 0.561 nan 8.230 nan 0.000 0.494 94 D N 0.110 120.314 120.400 -0.328 0.000 2.219 94 D HA -0.050 4.591 4.640 0.002 0.000 0.205 94 D C 2.019 178.117 176.300 -0.337 0.000 0.970 94 D CA 1.253 55.119 54.000 -0.223 0.000 0.851 94 D CB -0.172 40.599 40.800 -0.047 0.000 0.943 94 D HN 0.457 nan 8.370 nan 0.000 0.488 95 K N -0.616 119.571 120.400 -0.355 0.000 2.325 95 K HA 0.288 4.610 4.320 0.002 0.000 0.203 95 K C 1.963 178.346 176.600 -0.362 0.000 1.128 95 K CA 0.108 56.220 56.287 -0.291 0.000 0.931 95 K CB 0.239 32.649 32.500 -0.150 0.000 1.125 95 K HN -0.019 nan 8.250 nan 0.000 0.487 96 L N 0.213 121.237 121.223 -0.331 0.000 2.375 96 L HA 0.103 4.445 4.340 0.002 0.000 0.215 96 L C -0.298 176.533 176.870 -0.065 0.000 1.108 96 L CA 0.120 54.847 54.840 -0.187 0.000 0.830 96 L CB -0.409 41.529 42.059 -0.202 0.000 0.959 96 L HN 0.400 nan 8.230 nan 0.000 0.457 97 H N -0.326 118.773 119.070 0.049 0.000 2.692 97 H HA -0.103 4.454 4.556 0.002 0.000 0.316 97 H C -0.422 175.020 175.328 0.191 0.000 1.176 97 H CA 0.168 56.282 56.048 0.111 0.000 1.142 97 H CB -1.959 27.867 29.762 0.107 0.000 1.475 97 H HN 0.057 nan 8.280 nan 0.000 0.423 98 V N 1.332 121.344 119.914 0.164 0.000 2.383 98 V HA 0.067 4.189 4.120 0.002 0.000 0.275 98 V C 0.937 177.025 176.094 -0.012 0.000 1.036 98 V CA -0.664 61.573 62.300 -0.105 0.000 0.889 98 V CB 1.922 33.572 31.823 -0.288 0.000 0.985 98 V HN 0.301 nan 8.190 nan 0.000 0.459 99 D N 7.139 127.528 120.400 -0.017 0.000 2.417 99 D HA 0.130 4.771 4.640 0.002 0.000 0.250 99 D C -1.568 174.436 176.300 -0.493 0.000 1.166 99 D CA -1.784 52.144 54.000 -0.120 0.000 0.881 99 D CB 1.817 42.631 40.800 0.024 0.000 1.164 99 D HN 0.220 nan 8.370 nan 0.000 0.467 100 P HA -0.141 nan 4.420 nan 0.000 0.223 100 P C 0.900 177.888 177.300 -0.520 0.000 1.144 100 P CA 0.766 63.364 63.100 -0.836 0.000 0.783 100 P CB 0.273 31.656 31.700 -0.529 0.000 0.771 101 E N 0.381 120.392 120.200 -0.314 0.000 2.160 101 E HA -0.205 4.147 4.350 0.002 0.000 0.195 101 E C 1.511 178.010 176.600 -0.169 0.000 0.991 101 E CA 1.526 57.828 56.400 -0.163 0.000 0.810 101 E CB -1.109 28.547 29.700 -0.073 0.000 0.742 101 E HN 0.274 nan 8.360 nan 0.000 0.466 102 N N -1.061 117.473 118.700 -0.278 0.000 2.223 102 N HA -0.134 4.608 4.740 0.002 0.000 0.185 102 N C 1.130 176.559 175.510 -0.135 0.000 1.016 102 N CA 1.199 54.119 53.050 -0.217 0.000 0.863 102 N CB -0.189 38.124 38.487 -0.290 0.000 0.983 102 N HN 0.147 nan 8.380 nan 0.000 0.429 103 F N 1.006 120.901 119.950 -0.091 0.000 2.171 103 F HA -0.014 4.514 4.527 0.002 0.000 0.300 103 F C 2.228 177.980 175.800 -0.079 0.000 1.090 103 F CA 0.804 58.739 58.000 -0.107 0.000 1.293 103 F CB -0.604 38.302 39.000 -0.157 0.000 1.013 103 F HN -0.067 nan 8.300 nan 0.000 0.486 104 R N 0.135 120.681 120.500 0.076 0.000 2.066 104 R HA -0.078 4.264 4.340 0.002 0.000 0.232 104 R C 2.281 178.572 176.300 -0.015 0.000 1.131 104 R CA 1.096 57.211 56.100 0.025 0.000 0.955 104 R CB -0.667 29.630 30.300 -0.005 0.000 0.851 104 R HN 0.263 nan 8.270 nan 0.000 0.432 105 L N 0.323 121.498 121.223 -0.081 0.000 2.012 105 L HA -0.207 4.134 4.340 0.002 0.000 0.210 105 L C 2.370 179.210 176.870 -0.050 0.000 1.073 105 L CA 0.887 55.620 54.840 -0.178 0.000 0.748 105 L CB -0.503 41.343 42.059 -0.355 0.000 0.891 105 L HN 0.213 nan 8.230 nan 0.000 0.431 106 L N 0.302 121.526 121.223 0.002 0.000 2.017 106 L HA -0.089 4.253 4.340 0.002 0.000 0.208 106 L C 2.391 179.270 176.870 0.015 0.000 1.073 106 L CA 2.126 56.985 54.840 0.030 0.000 0.745 106 L CB -1.100 40.994 42.059 0.058 0.000 0.894 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 G N -0.516 108.301 108.800 0.028 0.000 2.529 107 G HA2 -0.383 3.578 3.960 0.002 0.000 0.219 107 G HA3 -0.383 3.578 3.960 0.002 0.000 0.219 107 G C 1.472 176.405 174.900 0.055 0.000 1.177 107 G CA 1.080 46.204 45.100 0.040 0.000 0.773 107 G HN 0.471 nan 8.290 nan 0.000 0.573 108 N N 0.150 118.885 118.700 0.059 0.000 2.120 108 N HA -0.081 4.661 4.740 0.002 0.000 0.188 108 N C 2.359 177.919 175.510 0.083 0.000 1.024 108 N CA 1.054 54.153 53.050 0.082 0.000 0.852 108 N CB -0.554 37.980 38.487 0.079 0.000 1.003 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.417 121.379 119.914 0.081 0.000 2.295 109 V HA -0.192 3.930 4.120 0.002 0.000 0.246 109 V C 2.386 178.490 176.094 0.017 0.000 1.049 109 V CA 1.079 63.420 62.300 0.069 0.000 1.024 109 V CB -0.580 31.295 31.823 0.086 0.000 0.648 109 V HN 0.210 nan 8.190 nan 0.000 0.447 110 L N 0.249 121.467 121.223 -0.008 0.000 2.013 110 L HA -0.179 4.162 4.340 0.002 0.000 0.212 110 L C 2.379 179.223 176.870 -0.044 0.000 1.073 110 L CA 2.065 56.873 54.840 -0.054 0.000 0.753 110 L CB -0.718 41.263 42.059 -0.131 0.000 0.890 110 L HN 0.158 nan 8.230 nan 0.000 0.432 111 V N -1.257 118.669 119.914 0.019 0.000 2.392 111 V HA -0.360 3.762 4.120 0.002 0.000 0.249 111 V C 2.643 178.701 176.094 -0.061 0.000 1.059 111 V CA 1.857 64.182 62.300 0.042 0.000 1.051 111 V CB -0.910 31.036 31.823 0.204 0.000 0.658 111 V HN 0.659 nan 8.190 nan 0.000 0.455 112 C N -0.915 118.381 119.300 -0.007 0.000 2.440 112 C HA -0.067 4.394 4.460 0.002 0.000 0.278 112 C C 2.748 177.717 174.990 -0.035 0.000 1.295 112 C CA 0.652 59.663 59.018 -0.011 0.000 1.738 112 C CB -0.687 27.058 27.740 0.008 0.000 1.987 112 C HN 0.442 nan 8.230 nan 0.000 0.492 113 V N 0.999 120.896 119.914 -0.029 0.000 2.343 113 V HA -0.204 3.917 4.120 0.002 0.000 0.247 113 V C 2.312 178.431 176.094 0.041 0.000 1.051 113 V CA 1.789 64.124 62.300 0.058 0.000 1.036 113 V CB -0.555 31.284 31.823 0.028 0.000 0.654 113 V HN 0.552 nan 8.190 nan 0.000 0.451 114 L N -0.014 121.088 121.223 -0.202 0.000 2.083 114 L HA -0.151 4.190 4.340 0.002 0.000 0.209 114 L C 2.697 179.281 176.870 -0.476 0.000 1.083 114 L CA 1.558 56.183 54.840 -0.358 0.000 0.752 114 L CB -0.773 40.868 42.059 -0.697 0.000 0.899 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 A N -0.727 121.689 122.820 -0.673 0.000 1.898 115 A HA -0.276 4.045 4.320 0.002 0.000 0.216 115 A C 2.137 179.728 177.584 0.013 0.000 1.181 115 A CA 1.747 53.603 52.037 -0.300 0.000 0.620 115 A CB -0.757 18.226 19.000 -0.030 0.000 0.819 115 A HN 0.478 nan 8.150 nan 0.000 0.442 116 H N -0.638 118.383 119.070 -0.081 0.000 2.319 116 H HA -0.152 4.405 4.556 0.002 0.000 0.299 116 H C 1.997 177.244 175.328 -0.136 0.000 1.092 116 H CA 2.273 58.274 56.048 -0.078 0.000 1.302 116 H CB -0.362 29.356 29.762 -0.073 0.000 1.373 116 H HN 0.645 nan 8.280 nan 0.000 0.497 117 H N -1.543 117.375 119.070 -0.253 0.000 2.333 117 H HA -0.076 4.481 4.556 0.002 0.000 0.302 117 H C 1.440 176.479 175.328 -0.481 0.000 1.075 117 H CA 1.558 57.337 56.048 -0.449 0.000 1.348 117 H CB -0.125 29.325 29.762 -0.520 0.000 1.393 117 H HN 0.383 nan 8.280 nan 0.000 0.509 118 F N 0.332 120.274 119.950 -0.013 0.000 2.727 118 F HA 0.160 4.688 4.527 0.002 0.000 0.302 118 F C 2.012 177.843 175.800 0.051 0.000 1.097 118 F CA 0.344 58.358 58.000 0.023 0.000 1.330 118 F CB -0.017 39.024 39.000 0.068 0.000 1.084 118 F HN 0.218 nan 8.300 nan 0.000 0.578 119 G N 1.897 110.789 108.800 0.154 0.000 2.700 119 G HA2 -0.482 3.479 3.960 0.002 0.000 0.350 119 G HA3 -0.482 3.479 3.960 0.002 0.000 0.350 119 G C 1.571 176.584 174.900 0.189 0.000 1.250 119 G CA 1.297 46.474 45.100 0.128 0.000 0.978 119 G HN 0.373 nan 8.290 nan 0.000 0.551 120 K N 0.261 120.742 120.400 0.136 0.000 2.052 120 K HA -0.237 4.085 4.320 0.002 0.000 0.215 120 K C 2.305 178.996 176.600 0.150 0.000 1.053 120 K CA 2.051 58.411 56.287 0.121 0.000 0.934 120 K CB -0.350 32.202 32.500 0.087 0.000 0.717 120 K HN 0.612 nan 8.250 nan 0.000 0.450 121 E N 0.120 120.438 120.200 0.197 0.000 2.209 121 E HA -0.132 4.219 4.350 0.002 0.000 0.196 121 E C 0.141 176.863 176.600 0.204 0.000 0.993 121 E CA 0.471 56.988 56.400 0.196 0.000 0.819 121 E CB -0.025 29.834 29.700 0.265 0.000 0.745 121 E HN 0.176 nan 8.360 nan 0.000 0.477 122 F N 2.018 122.023 119.950 0.092 0.000 2.626 122 F HA 0.087 4.615 4.527 0.002 0.000 0.353 122 F C 0.300 176.135 175.800 0.058 0.000 1.230 122 F CA -0.378 57.656 58.000 0.056 0.000 1.298 122 F CB -0.433 38.619 39.000 0.087 0.000 1.670 122 F HN -0.204 nan 8.300 nan 0.000 0.633 123 T N 1.491 115.980 114.554 -0.107 0.000 2.813 123 T HA 0.219 4.570 4.350 0.002 0.000 0.297 123 T C -1.564 173.020 174.700 -0.192 0.000 1.036 123 T CA -1.493 60.551 62.100 -0.093 0.000 1.044 123 T CB 1.219 70.059 68.868 -0.047 0.000 0.993 123 T HN 0.157 nan 8.240 nan 0.000 0.535 124 P HA -0.052 nan 4.420 nan 0.000 0.216 124 P C -1.460 175.774 177.300 -0.111 0.000 1.157 124 P CA 1.458 64.505 63.100 -0.087 0.000 0.880 124 P CB -1.216 30.466 31.700 -0.031 0.000 0.791 125 P HA -0.071 nan 4.420 nan 0.000 0.219 125 P C 1.583 178.817 177.300 -0.110 0.000 1.150 125 P CA 0.962 64.014 63.100 -0.080 0.000 0.814 125 P CB -0.442 31.225 31.700 -0.055 0.000 0.787 126 V N 0.175 119.984 119.914 -0.174 0.000 2.453 126 V HA -0.234 3.887 4.120 0.002 0.000 0.247 126 V C 2.781 178.702 176.094 -0.288 0.000 1.048 126 V CA 1.796 63.981 62.300 -0.191 0.000 1.049 126 V CB -1.274 30.421 31.823 -0.213 0.000 0.672 126 V HN 0.180 nan 8.190 nan 0.000 0.457 127 Q N 0.404 119.869 119.800 -0.558 0.000 2.084 127 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 127 Q C 2.258 178.231 176.000 -0.045 0.000 0.978 127 Q CA 2.105 57.656 55.803 -0.420 0.000 0.844 127 Q CB -0.312 28.237 28.738 -0.314 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.426 128 A N 0.972 123.757 122.820 -0.058 0.000 1.917 128 A HA -0.193 4.128 4.320 0.002 0.000 0.219 128 A C 2.320 179.903 177.584 -0.001 0.000 1.182 128 A CA 2.009 54.039 52.037 -0.011 0.000 0.633 128 A CB -1.119 17.865 19.000 -0.026 0.000 0.819 128 A HN 0.606 nan 8.150 nan 0.000 0.448 129 A N -1.940 120.865 122.820 -0.026 0.000 1.930 129 A HA -0.054 4.267 4.320 0.002 0.000 0.217 129 A C 2.091 179.624 177.584 -0.086 0.000 1.175 129 A CA 1.496 53.487 52.037 -0.076 0.000 0.627 129 A CB -0.732 18.197 19.000 -0.118 0.000 0.815 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 Y N 0.200 120.513 120.300 0.022 0.000 2.293 130 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 130 Y C 2.812 178.778 175.900 0.111 0.000 1.137 130 Y CA 1.628 59.796 58.100 0.113 0.000 1.202 130 Y CB 0.020 38.639 38.460 0.264 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.458 120.381 119.800 0.205 0.000 2.124 131 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 131 Q C 1.941 177.991 176.000 0.084 0.000 0.977 131 Q CA 1.359 57.249 55.803 0.145 0.000 0.850 131 Q CB -0.268 28.535 28.738 0.109 0.000 0.901 131 Q HN 0.522 nan 8.270 nan 0.000 0.429 132 K N 0.060 120.483 120.400 0.038 0.000 2.148 132 K HA -0.062 4.259 4.320 0.002 0.000 0.204 132 K C 2.202 178.794 176.600 -0.013 0.000 1.050 132 K CA 0.971 57.261 56.287 0.005 0.000 0.942 132 K CB 0.035 32.519 32.500 -0.027 0.000 0.724 132 K HN -0.012 nan 8.250 nan 0.000 0.446 133 V N 1.418 121.312 119.914 -0.032 0.000 2.270 133 V HA -0.221 3.900 4.120 0.002 0.000 0.245 133 V C 2.424 178.541 176.094 0.038 0.000 1.043 133 V CA 1.828 64.091 62.300 -0.060 0.000 1.014 133 V CB -0.508 31.215 31.823 -0.166 0.000 0.645 133 V HN 0.218 nan 8.190 nan 0.000 0.447 134 V N -0.278 119.725 119.914 0.148 0.000 2.332 134 V HA -0.197 3.924 4.120 0.002 0.000 0.248 134 V C 2.485 178.631 176.094 0.086 0.000 1.055 134 V CA 2.070 64.480 62.300 0.183 0.000 1.038 134 V CB -1.529 30.409 31.823 0.192 0.000 0.651 134 V HN 0.390 nan 8.190 nan 0.000 0.450 135 A N 1.419 124.275 122.820 0.061 0.000 1.877 135 A HA 0.052 4.374 4.320 0.002 0.000 0.216 135 A C 2.451 180.039 177.584 0.007 0.000 1.186 135 A CA 2.100 54.157 52.037 0.034 0.000 0.620 135 A CB -1.611 17.410 19.000 0.034 0.000 0.822 135 A HN 0.734 nan 8.150 nan 0.000 0.443 136 G N -0.465 108.332 108.800 -0.007 0.000 2.446 136 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 136 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 136 G C 1.528 176.390 174.900 -0.062 0.000 1.168 136 G CA 1.394 46.477 45.100 -0.029 0.000 0.771 136 G HN 0.333 nan 8.290 nan 0.000 0.551 137 V N 1.581 121.437 119.914 -0.096 0.000 2.295 137 V HA -0.129 3.993 4.120 0.002 0.000 0.246 137 V C 3.343 179.264 176.094 -0.289 0.000 1.049 137 V CA 2.033 64.185 62.300 -0.247 0.000 1.024 137 V CB -0.950 30.724 31.823 -0.248 0.000 0.648 137 V HN 0.491 nan 8.190 nan 0.000 0.447 138 A N 0.154 122.893 122.820 -0.135 0.000 1.908 138 A HA -0.265 4.057 4.320 0.002 0.000 0.218 138 A C 2.121 179.678 177.584 -0.046 0.000 1.181 138 A CA 2.165 54.162 52.037 -0.067 0.000 0.627 138 A CB -0.764 18.269 19.000 0.055 0.000 0.818 138 A HN 0.647 nan 8.150 nan 0.000 0.445 139 N N 0.033 118.715 118.700 -0.029 0.000 2.120 139 N HA -0.141 4.600 4.740 0.002 0.000 0.188 139 N C 2.028 177.551 175.510 0.022 0.000 1.024 139 N CA 1.302 54.357 53.050 0.008 0.000 0.852 139 N CB -0.251 38.241 38.487 0.009 0.000 1.003 139 N HN 0.500 nan 8.380 nan 0.000 0.424 140 A N 1.550 124.352 122.820 -0.030 0.000 1.902 140 A HA -0.056 4.265 4.320 0.002 0.000 0.217 140 A C 2.272 179.874 177.584 0.030 0.000 1.181 140 A CA 0.863 52.914 52.037 0.023 0.000 0.623 140 A CB -0.687 18.352 19.000 0.065 0.000 0.818 140 A HN 0.180 nan 8.150 nan 0.000 0.443 141 L N -1.025 120.073 121.223 -0.208 0.000 2.201 141 L HA -0.143 4.198 4.340 0.002 0.000 0.212 141 L C 2.791 179.706 176.870 0.075 0.000 1.105 141 L CA 0.909 55.561 54.840 -0.312 0.000 0.775 141 L CB -0.216 41.180 42.059 -1.104 0.000 0.913 141 L HN 0.454 nan 8.230 nan 0.000 0.440 142 A N -1.906 120.984 122.820 0.117 0.000 2.178 142 A HA -0.157 4.164 4.320 0.002 0.000 0.211 142 A C 2.111 179.859 177.584 0.274 0.000 1.157 142 A CA 0.325 52.432 52.037 0.118 0.000 0.780 142 A CB -0.713 18.278 19.000 -0.016 0.000 0.828 142 A HN 0.491 nan 8.150 nan 0.000 0.476 143 H N 0.813 119.985 119.070 0.170 0.000 2.353 143 H HA -0.106 4.451 4.556 0.002 0.000 0.298 143 H C 0.588 176.038 175.328 0.203 0.000 1.103 143 H CA 1.741 57.880 56.048 0.151 0.000 1.293 143 H CB 0.124 29.946 29.762 0.099 0.000 1.372 143 H HN 0.254 nan 8.280 nan 0.000 0.501 144 K N 0.549 120.972 120.400 0.038 0.000 2.437 144 K HA 0.017 4.338 4.320 0.002 0.000 0.198 144 K C -0.357 176.335 176.600 0.155 0.000 1.024 144 K CA -0.200 56.063 56.287 -0.040 0.000 1.148 144 K CB -0.189 32.307 32.500 -0.006 0.000 0.860 144 K HN 0.329 nan 8.250 nan 0.000 0.515 145 Y N 1.561 121.907 120.300 0.076 0.000 2.411 145 Y HA -0.043 4.509 4.550 0.002 0.000 0.333 145 Y C 1.141 177.114 175.900 0.121 0.000 1.186 145 Y CA 0.180 58.337 58.100 0.096 0.000 1.381 145 Y CB 0.494 38.992 38.460 0.064 0.000 1.273 145 Y HN 0.294 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.131 119.070 0.102 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496