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 1br4_1_B DATA FIRST_RESID 3 DATA SEQUENCE FSEEQTAEFK EAFQLFDRTG DGKILYSQCG DVMRALGQNP TNAEVMKVLG DATA SEQUENCE NPKSDEMNLK TLKFEQFLPM MQTIAKNKDQ GCFEDYVEGL RVFDKEGNGT DATA SEQUENCE VMGAEIRHVL VTLGEKMTEE EVEQLVAGHE DSNGCINYEE LVRMVLSG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.697 175.800 -0.172 0.000 0.967 3 F CA 0.000 57.878 58.000 -0.203 0.000 1.383 3 F CB 0.000 38.714 39.000 -0.478 0.000 1.145 4 S N 0.953 116.716 115.700 0.104 0.000 2.593 4 S HA 0.214 4.684 4.470 -0.001 0.000 0.269 4 S C 1.103 175.705 174.600 0.002 0.000 1.334 4 S CA 0.177 58.404 58.200 0.045 0.000 1.015 4 S CB 1.343 64.582 63.200 0.066 0.000 0.912 4 S HN 0.748 nan 8.310 nan 0.000 0.541 5 E N 1.123 121.333 120.200 0.016 0.000 2.106 5 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 5 E C 1.937 178.559 176.600 0.036 0.000 0.984 5 E CA 1.852 58.264 56.400 0.020 0.000 0.806 5 E CB -0.241 29.473 29.700 0.023 0.000 0.750 5 E HN 0.826 nan 8.360 nan 0.000 0.458 6 E N 0.355 120.580 120.200 0.043 0.000 2.072 6 E HA -0.270 4.080 4.350 -0.001 0.000 0.190 6 E C 2.049 178.700 176.600 0.085 0.000 0.982 6 E CA 1.464 57.897 56.400 0.056 0.000 0.803 6 E CB -0.183 29.548 29.700 0.052 0.000 0.755 6 E HN 0.541 nan 8.360 nan 0.000 0.453 7 Q N -0.178 119.680 119.800 0.097 0.000 2.187 7 Q HA -0.015 4.325 4.340 -0.001 0.000 0.199 7 Q C 1.871 178.032 176.000 0.268 0.000 0.957 7 Q CA 1.531 57.456 55.803 0.204 0.000 0.857 7 Q CB -0.230 28.640 28.738 0.220 0.000 0.929 7 Q HN 0.030 nan 8.270 nan 0.000 0.453 8 T N 0.839 115.349 114.554 -0.072 0.000 2.867 8 T HA 0.014 4.363 4.350 -0.001 0.000 0.268 8 T C 1.859 176.678 174.700 0.198 0.000 1.057 8 T CA 1.090 63.084 62.100 -0.176 0.000 1.136 8 T CB -0.194 68.603 68.868 -0.119 0.000 0.874 8 T HN 0.514 nan 8.240 nan 0.000 0.466 9 A N 1.328 124.240 122.820 0.153 0.000 1.897 9 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 9 A C 2.151 179.792 177.584 0.096 0.000 1.181 9 A CA 1.426 53.540 52.037 0.127 0.000 0.620 9 A CB -0.439 18.609 19.000 0.080 0.000 0.821 9 A HN 0.433 nan 8.150 nan 0.000 0.443 10 E N -1.086 119.197 120.200 0.139 0.000 2.204 10 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 10 E C 1.465 178.101 176.600 0.059 0.000 0.989 10 E CA 0.867 57.313 56.400 0.078 0.000 0.824 10 E CB -0.270 29.481 29.700 0.085 0.000 0.756 10 E HN 0.618 nan 8.360 nan 0.000 0.477 11 F N 1.645 121.551 119.950 -0.073 0.000 2.095 11 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 11 F C 1.946 177.563 175.800 -0.305 0.000 1.104 11 F CA 1.467 59.435 58.000 -0.054 0.000 1.232 11 F CB -0.317 38.752 39.000 0.115 0.000 0.987 11 F HN -0.019 nan 8.300 nan 0.000 0.475 12 K N 0.235 120.344 120.400 -0.485 0.000 2.026 12 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 12 K C 1.768 178.008 176.600 -0.601 0.000 1.048 12 K CA 1.847 57.226 56.287 -1.513 0.000 0.929 12 K CB -0.750 31.173 32.500 -0.963 0.000 0.713 12 K HN 0.332 nan 8.250 nan 0.000 0.439 13 E N 1.651 121.683 120.200 -0.281 0.000 2.033 13 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 13 E C 2.341 178.858 176.600 -0.138 0.000 1.011 13 E CA 1.329 57.635 56.400 -0.157 0.000 0.815 13 E CB -0.402 29.236 29.700 -0.103 0.000 0.755 13 E HN 0.432 nan 8.360 nan 0.000 0.451 14 A N 1.028 123.766 122.820 -0.135 0.000 1.978 14 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 14 A C 1.982 179.551 177.584 -0.024 0.000 1.170 14 A CA 1.333 53.302 52.037 -0.114 0.000 0.636 14 A CB -0.696 18.232 19.000 -0.119 0.000 0.810 14 A HN 0.343 nan 8.150 nan 0.000 0.448 15 F N 0.983 120.803 119.950 -0.218 0.000 2.128 15 F HA -0.125 4.402 4.527 -0.001 0.000 0.295 15 F C 2.466 178.205 175.800 -0.102 0.000 1.100 15 F CA 1.894 59.774 58.000 -0.199 0.000 1.260 15 F CB -0.284 38.484 39.000 -0.386 0.000 1.009 15 F HN 0.343 nan 8.300 nan 0.000 0.476 16 Q N 0.241 120.157 119.800 0.194 0.000 2.436 16 Q HA -0.087 4.253 4.340 -0.001 0.000 0.209 16 Q C 1.953 177.932 176.000 -0.034 0.000 0.965 16 Q CA 0.894 56.776 55.803 0.131 0.000 0.910 16 Q CB -0.551 28.240 28.738 0.090 0.000 0.980 16 Q HN 0.501 nan 8.270 nan 0.000 0.491 17 L N -0.712 120.441 121.223 -0.117 0.000 2.552 17 L HA 0.148 4.487 4.340 -0.001 0.000 0.227 17 L C -0.021 176.646 176.870 -0.337 0.000 1.146 17 L CA 0.867 55.570 54.840 -0.228 0.000 0.858 17 L CB -0.038 41.840 42.059 -0.303 0.000 0.969 17 L HN -0.103 nan 8.230 nan 0.000 0.451 18 F N 1.505 121.315 119.950 -0.233 0.000 2.344 18 F HA 0.476 5.002 4.527 -0.001 0.000 0.344 18 F C -0.364 175.278 175.800 -0.264 0.000 1.140 18 F CA -0.923 56.911 58.000 -0.276 0.000 1.256 18 F CB -0.002 38.748 39.000 -0.417 0.000 1.573 18 F HN 0.009 nan 8.300 nan 0.000 0.547 19 D N 1.185 121.584 120.400 -0.001 0.000 2.474 19 D HA 0.053 4.693 4.640 -0.001 0.000 0.199 19 D C 0.597 176.894 176.300 -0.005 0.000 1.151 19 D CA -0.310 53.688 54.000 -0.003 0.000 0.785 19 D CB 1.251 42.050 40.800 -0.001 0.000 2.567 19 D HN 0.334 nan 8.370 nan 0.000 0.491 20 R N 1.425 121.928 120.500 0.004 0.000 2.107 20 R HA -0.057 4.282 4.340 -0.001 0.000 0.223 20 R C 1.367 177.668 176.300 0.001 0.000 1.138 20 R CA 1.640 57.739 56.100 -0.001 0.000 0.900 20 R CB -1.761 28.542 30.300 0.005 0.000 0.814 20 R HN 0.481 nan 8.270 nan 0.000 0.437 21 T N -1.054 113.506 114.554 0.011 0.000 2.700 21 T HA 0.124 4.474 4.350 -0.001 0.000 0.226 21 T C 1.648 176.360 174.700 0.019 0.000 1.209 21 T CA 0.972 63.080 62.100 0.014 0.000 1.755 21 T CB -0.651 68.228 68.868 0.019 0.000 1.080 21 T HN 0.620 nan 8.240 nan 0.000 0.380 22 G N -0.490 108.330 108.800 0.032 0.000 4.496 22 G HA2 0.130 4.090 3.960 -0.001 0.000 0.211 22 G HA3 0.130 4.090 3.960 -0.001 0.000 0.211 22 G C 0.290 175.228 174.900 0.063 0.000 0.831 22 G CA 0.049 45.174 45.100 0.042 0.000 0.815 22 G HN 0.376 nan 8.290 nan 0.000 0.528 23 D N 1.240 121.681 120.400 0.068 0.000 2.389 23 D HA 0.062 4.702 4.640 -0.001 0.000 0.221 23 D C 2.126 178.499 176.300 0.121 0.000 0.974 23 D CA 1.794 55.844 54.000 0.083 0.000 0.923 23 D CB -0.240 40.608 40.800 0.080 0.000 0.892 23 D HN 0.868 nan 8.370 nan 0.000 0.518 24 G N 0.602 109.490 108.800 0.147 0.000 2.198 24 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 24 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 24 G C 0.145 175.262 174.900 0.363 0.000 1.025 24 G CA 0.390 45.633 45.100 0.238 0.000 0.769 24 G HN 0.348 nan 8.290 nan 0.000 0.507 25 K N -0.666 119.897 120.400 0.272 0.000 2.292 25 K HA 0.643 4.962 4.320 -0.001 0.000 0.257 25 K C -0.307 176.404 176.600 0.186 0.000 0.940 25 K CA -1.049 55.416 56.287 0.296 0.000 0.811 25 K CB 1.649 34.267 32.500 0.196 0.000 1.120 25 K HN 0.058 nan 8.250 nan 0.000 0.428 26 I N 3.889 124.583 120.570 0.207 0.000 2.337 26 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 26 I C -0.073 176.099 176.117 0.092 0.000 1.046 26 I CA -0.348 60.905 61.300 -0.077 0.000 1.324 26 I CB 0.491 38.289 38.000 -0.336 0.000 1.409 26 I HN 0.570 nan 8.210 nan 0.000 0.494 27 L N 6.440 127.692 121.223 0.049 0.000 2.536 27 L HA -0.181 4.159 4.340 -0.001 0.000 0.294 27 L C 0.813 177.789 176.870 0.177 0.000 1.257 27 L CA 0.466 55.373 54.840 0.112 0.000 0.850 27 L CB 0.368 42.463 42.059 0.059 0.000 1.105 27 L HN 0.603 nan 8.230 nan 0.000 0.517 28 Y N 0.822 121.146 120.300 0.040 0.000 2.224 28 Y HA -0.262 4.287 4.550 -0.001 0.000 0.289 28 Y C 2.637 178.553 175.900 0.027 0.000 1.146 28 Y CA 1.797 59.926 58.100 0.047 0.000 1.182 28 Y CB -0.193 38.291 38.460 0.040 0.000 0.983 28 Y HN 0.812 nan 8.280 nan 0.000 0.524 29 S N -1.044 114.729 115.700 0.123 0.000 2.395 29 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 29 S C 1.485 176.069 174.600 -0.026 0.000 1.027 29 S CA 0.516 58.737 58.200 0.035 0.000 0.965 29 S CB -0.478 62.748 63.200 0.043 0.000 0.812 29 S HN 0.467 nan 8.310 nan 0.000 0.482 30 Q N 0.532 120.313 119.800 -0.031 0.000 2.903 30 Q HA 0.190 4.530 4.340 -0.001 0.000 0.295 30 Q C 0.654 176.535 176.000 -0.199 0.000 1.157 30 Q CA -0.110 55.621 55.803 -0.121 0.000 0.930 30 Q CB -0.373 28.308 28.738 -0.095 0.000 1.571 30 Q HN 0.690 nan 8.270 nan 0.000 0.440 31 C N -1.925 117.295 119.300 -0.133 0.000 2.683 31 C HA 0.312 4.771 4.460 -0.001 0.000 0.491 31 C C 2.288 177.258 174.990 -0.034 0.000 1.342 31 C CA 0.797 59.801 59.018 -0.023 0.000 2.476 31 C CB -0.286 27.471 27.740 0.028 0.000 3.150 31 C HN 0.738 nan 8.230 nan 0.000 0.551 32 G N 1.617 110.369 108.800 -0.079 0.000 2.514 32 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 32 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 32 G C 1.146 175.990 174.900 -0.093 0.000 1.198 32 G CA 1.690 46.752 45.100 -0.062 0.000 0.780 32 G HN 0.676 nan 8.290 nan 0.000 0.565 33 D N 0.486 120.776 120.400 -0.183 0.000 2.178 33 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 33 D C 2.725 178.805 176.300 -0.367 0.000 0.980 33 D CA 1.099 54.971 54.000 -0.212 0.000 0.842 33 D CB -0.600 40.070 40.800 -0.216 0.000 0.948 33 D HN 0.292 nan 8.370 nan 0.000 0.472 34 V N 1.607 121.100 119.914 -0.703 0.000 2.343 34 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 34 V C 2.644 178.694 176.094 -0.073 0.000 1.051 34 V CA 1.396 63.250 62.300 -0.743 0.000 1.036 34 V CB -0.517 30.815 31.823 -0.818 0.000 0.654 34 V HN 0.189 nan 8.190 nan 0.000 0.451 35 M N -0.441 119.230 119.600 0.118 0.000 2.099 35 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 35 M C 2.499 178.863 176.300 0.106 0.000 1.067 35 M CA 1.789 57.231 55.300 0.237 0.000 1.124 35 M CB -0.657 32.059 32.600 0.193 0.000 1.353 35 M HN 0.180 nan 8.290 nan 0.000 0.410 36 R N 0.684 121.215 120.500 0.052 0.000 2.081 36 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 36 R C 2.438 178.764 176.300 0.045 0.000 1.131 36 R CA 1.634 57.760 56.100 0.043 0.000 0.960 36 R CB -0.666 29.649 30.300 0.026 0.000 0.856 36 R HN 0.415 nan 8.270 nan 0.000 0.436 37 A N 0.756 123.615 122.820 0.065 0.000 1.986 37 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 37 A C 1.861 179.449 177.584 0.005 0.000 1.171 37 A CA 1.258 53.350 52.037 0.092 0.000 0.640 37 A CB -0.468 18.700 19.000 0.279 0.000 0.811 37 A HN 0.231 nan 8.150 nan 0.000 0.451 38 L N -0.694 120.512 121.223 -0.029 0.000 2.675 38 L HA 0.198 4.538 4.340 -0.001 0.000 0.239 38 L C 1.415 178.215 176.870 -0.116 0.000 1.151 38 L CA 0.572 55.304 54.840 -0.181 0.000 0.905 38 L CB -0.299 41.612 42.059 -0.248 0.000 1.057 38 L HN 0.574 nan 8.230 nan 0.000 0.435 39 G N -0.246 108.538 108.800 -0.028 0.000 2.182 39 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 39 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 39 G C -0.079 174.854 174.900 0.056 0.000 1.042 39 G CA -0.239 44.869 45.100 0.014 0.000 0.775 39 G HN 0.325 nan 8.290 nan 0.000 0.501 40 Q N -0.126 119.713 119.800 0.065 0.000 2.309 40 Q HA 0.601 4.941 4.340 -0.001 0.000 0.264 40 Q C 0.350 176.393 176.000 0.072 0.000 1.008 40 Q CA -0.746 55.112 55.803 0.091 0.000 0.853 40 Q CB 0.836 29.646 28.738 0.120 0.000 1.314 40 Q HN 0.203 nan 8.270 nan 0.000 0.448 41 N N 3.531 122.276 118.700 0.075 0.000 2.635 41 N HA 0.241 4.980 4.740 -0.001 0.000 0.307 41 N C -2.368 173.178 175.510 0.060 0.000 1.433 41 N CA -0.980 52.109 53.050 0.066 0.000 0.973 41 N CB 0.778 39.313 38.487 0.081 0.000 1.304 41 N HN 0.393 nan 8.380 nan 0.000 0.507 42 P HA 0.005 nan 4.420 nan 0.000 0.268 42 P C 0.691 178.008 177.300 0.027 0.000 1.204 42 P CA 0.136 63.258 63.100 0.036 0.000 0.768 42 P CB 0.413 32.127 31.700 0.024 0.000 0.842 43 T N -0.610 113.960 114.554 0.026 0.000 2.802 43 T HA 0.044 4.393 4.350 -0.001 0.000 0.305 43 T C 0.975 175.680 174.700 0.008 0.000 1.053 43 T CA -0.343 61.770 62.100 0.023 0.000 1.058 43 T CB 0.103 68.987 68.868 0.026 0.000 0.988 43 T HN 0.155 nan 8.240 nan 0.000 0.539 44 N N 0.316 119.019 118.700 0.005 0.000 2.485 44 N HA 0.273 5.012 4.740 -0.001 0.000 0.199 44 N C 1.003 176.510 175.510 -0.004 0.000 1.236 44 N CA 0.495 53.543 53.050 -0.003 0.000 0.852 44 N CB -0.444 38.041 38.487 -0.003 0.000 1.018 44 N HN 0.716 nan 8.380 nan 0.000 0.457 45 A N -0.320 122.498 122.820 -0.003 0.000 2.016 45 A HA 0.165 4.485 4.320 -0.001 0.000 0.202 45 A C 1.789 179.367 177.584 -0.010 0.000 1.632 45 A CA 0.106 52.141 52.037 -0.004 0.000 0.891 45 A CB -0.101 18.900 19.000 0.002 0.000 1.103 45 A HN 0.228 nan 8.150 nan 0.000 0.547 46 E N 0.689 120.884 120.200 -0.009 0.000 2.065 46 E HA -0.240 4.109 4.350 -0.001 0.000 0.201 46 E C 1.998 178.577 176.600 -0.034 0.000 1.016 46 E CA 2.380 58.770 56.400 -0.017 0.000 0.818 46 E CB -0.657 29.037 29.700 -0.011 0.000 0.749 46 E HN 0.539 nan 8.360 nan 0.000 0.453 47 V N -0.516 119.374 119.914 -0.039 0.000 2.282 47 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 47 V C 2.289 178.337 176.094 -0.076 0.000 1.057 47 V CA 1.994 64.253 62.300 -0.067 0.000 1.032 47 V CB -0.632 31.155 31.823 -0.061 0.000 0.645 47 V HN 0.170 nan 8.190 nan 0.000 0.447 48 M N 1.290 120.862 119.600 -0.047 0.000 2.117 48 M HA -0.084 4.396 4.480 -0.001 0.000 0.262 48 M C 2.195 178.483 176.300 -0.020 0.000 1.065 48 M CA 2.254 57.536 55.300 -0.030 0.000 1.114 48 M CB -1.040 31.554 32.600 -0.009 0.000 1.361 48 M HN 0.661 nan 8.290 nan 0.000 0.408 49 K N -0.855 119.533 120.400 -0.021 0.000 2.057 49 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 49 K C 1.289 177.877 176.600 -0.020 0.000 1.049 49 K CA 1.847 58.125 56.287 -0.014 0.000 0.931 49 K CB -0.537 31.953 32.500 -0.015 0.000 0.714 49 K HN 0.233 nan 8.250 nan 0.000 0.440 50 V N 1.208 121.097 119.914 -0.042 0.000 3.306 50 V HA -0.008 4.111 4.120 -0.001 0.000 0.264 50 V C 1.789 177.850 176.094 -0.056 0.000 1.149 50 V CA 0.815 63.082 62.300 -0.055 0.000 1.143 50 V CB -0.301 31.469 31.823 -0.089 0.000 0.767 50 V HN 0.343 nan 8.190 nan 0.000 0.476 51 L N 0.592 121.782 121.223 -0.056 0.000 2.653 51 L HA 0.297 4.637 4.340 -0.001 0.000 0.231 51 L C 1.846 178.784 176.870 0.114 0.000 1.153 51 L CA 0.838 55.654 54.840 -0.040 0.000 0.933 51 L CB -0.340 41.638 42.059 -0.135 0.000 1.175 51 L HN 0.545 nan 8.230 nan 0.000 0.473 52 G N 0.831 109.671 108.800 0.066 0.000 2.196 52 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.268 52 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.268 52 G C 0.467 175.407 174.900 0.068 0.000 0.975 52 G CA 0.393 45.535 45.100 0.071 0.000 0.648 52 G HN 0.634 nan 8.290 nan 0.000 0.538 53 N N -1.125 117.619 118.700 0.073 0.000 2.858 53 N HA -0.107 4.633 4.740 -0.001 0.000 0.247 53 N C -2.198 173.365 175.510 0.088 0.000 1.092 53 N CA 0.734 53.822 53.050 0.062 0.000 0.675 53 N CB -1.164 37.346 38.487 0.038 0.000 0.959 53 N HN 0.535 nan 8.380 nan 0.000 0.558 54 P HA 0.098 nan 4.420 nan 0.000 0.272 54 P C 0.322 177.682 177.300 0.099 0.000 1.248 54 P CA 0.255 63.444 63.100 0.149 0.000 0.799 54 P CB 0.793 32.673 31.700 0.301 0.000 0.997 55 K N 0.129 120.569 120.400 0.067 0.000 2.123 55 K HA 0.163 4.483 4.320 -0.001 0.000 0.259 55 K C 1.575 178.206 176.600 0.052 0.000 0.960 55 K CA -0.117 56.198 56.287 0.047 0.000 0.872 55 K CB 1.330 33.845 32.500 0.025 0.000 1.079 55 K HN 0.541 nan 8.250 nan 0.000 0.440 56 S N 1.664 117.390 115.700 0.042 0.000 2.389 56 S HA -0.250 4.219 4.470 -0.001 0.000 0.231 56 S C 1.120 175.741 174.600 0.035 0.000 1.052 56 S CA 2.155 60.379 58.200 0.040 0.000 1.053 56 S CB -0.359 62.857 63.200 0.027 0.000 0.886 56 S HN 0.703 nan 8.310 nan 0.000 0.456 57 D N 2.580 122.994 120.400 0.024 0.000 2.084 57 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 57 D C 1.994 178.300 176.300 0.011 0.000 0.990 57 D CA 1.622 55.631 54.000 0.015 0.000 0.826 57 D CB -0.757 40.048 40.800 0.008 0.000 0.971 57 D HN 0.832 nan 8.370 nan 0.000 0.453 58 E N 0.339 120.542 120.200 0.005 0.000 2.274 58 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 58 E C 2.236 178.829 176.600 -0.011 0.000 0.996 58 E CA 0.317 56.702 56.400 -0.026 0.000 0.840 58 E CB -0.274 29.394 29.700 -0.053 0.000 0.772 58 E HN 0.254 nan 8.360 nan 0.000 0.491 59 M N 1.198 120.836 119.600 0.063 0.000 2.229 59 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 59 M C 1.806 178.180 176.300 0.124 0.000 1.063 59 M CA 0.943 56.338 55.300 0.158 0.000 1.114 59 M CB -0.699 31.986 32.600 0.140 0.000 1.387 59 M HN 0.169 nan 8.290 nan 0.000 0.420 60 N N 0.299 119.038 118.700 0.065 0.000 2.412 60 N HA 0.059 4.799 4.740 -0.001 0.000 0.184 60 N C 0.618 176.150 175.510 0.037 0.000 1.101 60 N CA 0.392 53.471 53.050 0.049 0.000 0.881 60 N CB 0.524 39.030 38.487 0.032 0.000 0.969 60 N HN 0.325 nan 8.380 nan 0.000 0.459 61 L N -0.058 121.178 121.223 0.022 0.000 3.366 61 L HA 0.313 4.652 4.340 -0.001 0.000 0.304 61 L C -0.183 176.672 176.870 -0.026 0.000 1.292 61 L CA -0.123 54.719 54.840 0.003 0.000 1.012 61 L CB 0.655 42.709 42.059 -0.008 0.000 1.414 61 L HN -0.191 nan 8.230 nan 0.000 0.603 62 K N 1.037 121.421 120.400 -0.025 0.000 2.166 62 K HA 0.661 4.980 4.320 -0.001 0.000 0.245 62 K C -0.022 176.610 176.600 0.055 0.000 0.967 62 K CA -0.248 55.965 56.287 -0.124 0.000 0.863 62 K CB 2.807 34.991 32.500 -0.526 0.000 1.107 62 K HN 0.030 nan 8.250 nan 0.000 0.436 63 T N -1.228 113.366 114.554 0.067 0.000 2.940 63 T HA 0.716 5.065 4.350 -0.001 0.000 0.288 63 T C -0.683 174.201 174.700 0.305 0.000 1.045 63 T CA -0.843 61.364 62.100 0.177 0.000 1.018 63 T CB 1.039 69.978 68.868 0.118 0.000 1.151 63 T HN 0.456 nan 8.240 nan 0.000 0.529 64 L N 1.229 122.648 121.223 0.327 0.000 2.830 64 L HA 0.419 4.758 4.340 -0.001 0.000 0.259 64 L C -0.890 176.272 176.870 0.488 0.000 0.943 64 L CA -0.758 54.326 54.840 0.406 0.000 0.997 64 L CB 1.830 44.178 42.059 0.482 0.000 1.427 64 L HN 0.767 nan 8.230 nan 0.000 0.456 65 K N 1.751 122.344 120.400 0.321 0.000 2.237 65 K HA 0.152 4.471 4.320 -0.001 0.000 0.270 65 K C 0.720 177.292 176.600 -0.048 0.000 1.015 65 K CA -0.323 56.086 56.287 0.204 0.000 0.949 65 K CB 0.987 33.546 32.500 0.098 0.000 0.976 65 K HN 0.401 nan 8.250 nan 0.000 0.472 66 F N 2.438 121.880 119.950 -0.847 0.000 2.115 66 F HA -0.271 4.256 4.527 -0.001 0.000 0.300 66 F C 1.703 177.243 175.800 -0.433 0.000 1.092 66 F CA 1.900 58.993 58.000 -1.511 0.000 1.245 66 F CB 0.043 38.309 39.000 -1.224 0.000 0.995 66 F HN 0.637 nan 8.300 nan 0.000 0.481 67 E N 0.488 120.407 120.200 -0.469 0.000 2.110 67 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 67 E C 2.235 178.699 176.600 -0.227 0.000 0.988 67 E CA 1.423 57.578 56.400 -0.409 0.000 0.804 67 E CB -0.443 29.145 29.700 -0.186 0.000 0.745 67 E HN 0.648 nan 8.360 nan 0.000 0.458 68 Q N -1.284 118.466 119.800 -0.084 0.000 2.172 68 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 68 Q C 1.982 178.025 176.000 0.072 0.000 0.964 68 Q CA 0.703 56.520 55.803 0.023 0.000 0.855 68 Q CB -0.134 28.670 28.738 0.110 0.000 0.918 68 Q HN 0.245 nan 8.270 nan 0.000 0.444 69 F N 1.145 121.065 119.950 -0.050 0.000 2.259 69 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 69 F C 1.879 177.695 175.800 0.026 0.000 1.088 69 F CA 0.362 58.407 58.000 0.073 0.000 1.358 69 F CB 0.010 39.184 39.000 0.291 0.000 1.040 69 F HN 0.018 nan 8.300 nan 0.000 0.505 70 L N 1.882 123.127 121.223 0.036 0.000 1.997 70 L HA -0.185 4.155 4.340 -0.001 0.000 0.216 70 L C -0.718 176.142 176.870 -0.016 0.000 1.074 70 L CA 2.476 57.304 54.840 -0.019 0.000 0.763 70 L CB -2.067 39.849 42.059 -0.239 0.000 0.890 70 L HN 0.015 nan 8.230 nan 0.000 0.434 71 P HA -0.196 nan 4.420 nan 0.000 0.216 71 P C 2.070 179.317 177.300 -0.089 0.000 1.150 71 P CA 1.820 64.877 63.100 -0.072 0.000 0.837 71 P CB -0.166 31.493 31.700 -0.067 0.000 0.786 72 M N -2.268 117.242 119.600 -0.149 0.000 2.132 72 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 72 M C 2.233 178.421 176.300 -0.186 0.000 1.065 72 M CA 1.580 56.752 55.300 -0.214 0.000 1.122 72 M CB -0.612 31.764 32.600 -0.373 0.000 1.365 72 M HN -0.107 nan 8.290 nan 0.000 0.411 73 M N 0.670 120.176 119.600 -0.156 0.000 2.065 73 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 73 M C 2.043 178.484 176.300 0.235 0.000 1.071 73 M CA 2.211 57.588 55.300 0.128 0.000 1.109 73 M CB -0.957 31.936 32.600 0.488 0.000 1.313 73 M HN 0.254 nan 8.290 nan 0.000 0.408 74 Q N -0.895 118.976 119.800 0.119 0.000 2.020 74 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 74 Q C 1.875 177.799 176.000 -0.126 0.000 0.982 74 Q CA 2.580 58.272 55.803 -0.184 0.000 0.838 74 Q CB -1.146 27.414 28.738 -0.296 0.000 0.899 74 Q HN 0.698 nan 8.270 nan 0.000 0.423 75 T N -0.012 114.490 114.554 -0.087 0.000 2.653 75 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 75 T C 1.893 176.565 174.700 -0.047 0.000 1.035 75 T CA 1.465 63.522 62.100 -0.072 0.000 1.154 75 T CB -0.525 68.302 68.868 -0.069 0.000 0.862 75 T HN 0.203 nan 8.240 nan 0.000 0.441 76 I N 1.850 122.402 120.570 -0.030 0.000 2.252 76 I HA -0.075 4.094 4.170 -0.001 0.000 0.245 76 I C 3.222 179.358 176.117 0.032 0.000 1.102 76 I CA 1.123 62.420 61.300 -0.004 0.000 1.385 76 I CB -0.733 37.264 38.000 -0.005 0.000 1.064 76 I HN 0.369 nan 8.210 nan 0.000 0.414 77 A N 1.079 123.936 122.820 0.063 0.000 2.076 77 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 77 A C 0.900 178.499 177.584 0.025 0.000 1.160 77 A CA 1.163 53.260 52.037 0.101 0.000 0.653 77 A CB -0.456 18.629 19.000 0.142 0.000 0.801 77 A HN 0.402 nan 8.150 nan 0.000 0.455 78 K N 1.201 121.587 120.400 -0.024 0.000 2.389 78 K HA 0.509 4.829 4.320 -0.001 0.000 0.261 78 K C -0.730 175.858 176.600 -0.020 0.000 1.014 78 K CA -0.498 55.769 56.287 -0.035 0.000 0.920 78 K CB 1.134 33.591 32.500 -0.071 0.000 1.149 78 K HN 0.300 nan 8.250 nan 0.000 0.444 79 N N 1.552 120.248 118.700 -0.006 0.000 3.566 79 N HA 0.333 5.072 4.740 -0.001 0.000 0.354 79 N C 0.005 175.513 175.510 -0.004 0.000 1.632 79 N CA -0.728 52.320 53.050 -0.004 0.000 0.690 79 N CB 0.884 39.374 38.487 0.006 0.000 2.273 79 N HN 0.273 nan 8.380 nan 0.000 0.643 80 K N 0.124 120.523 120.400 -0.002 0.000 2.353 80 K HA 0.293 4.613 4.320 -0.001 0.000 0.206 80 K C -0.399 176.199 176.600 -0.003 0.000 1.191 80 K CA 0.498 56.783 56.287 -0.004 0.000 0.897 80 K CB 0.292 32.788 32.500 -0.007 0.000 1.283 80 K HN 0.312 nan 8.250 nan 0.000 0.477 81 D N 0.677 121.075 120.400 -0.004 0.000 2.374 81 D HA 0.376 5.016 4.640 -0.001 0.000 0.239 81 D C -1.457 174.840 176.300 -0.005 0.000 0.991 81 D CA -0.279 53.715 54.000 -0.011 0.000 0.960 81 D CB 1.674 42.462 40.800 -0.021 0.000 1.284 81 D HN -0.102 nan 8.370 nan 0.000 0.512 82 Q N -0.013 119.772 119.800 -0.023 0.000 2.331 82 Q HA 0.526 4.866 4.340 -0.001 0.000 0.249 82 Q C -0.209 175.720 176.000 -0.119 0.000 0.913 82 Q CA -0.704 55.089 55.803 -0.017 0.000 0.874 82 Q CB 2.046 30.800 28.738 0.026 0.000 1.384 82 Q HN 0.524 nan 8.270 nan 0.000 0.427 83 G N 0.808 109.458 108.800 -0.250 0.000 2.720 83 G HA2 0.346 4.305 3.960 -0.001 0.000 0.237 83 G HA3 0.346 4.305 3.960 -0.001 0.000 0.237 83 G C 0.099 174.469 174.900 -0.884 0.000 1.239 83 G CA 0.490 45.081 45.100 -0.849 0.000 0.847 83 G HN 1.033 nan 8.290 nan 0.000 0.593 84 C N -1.210 117.520 119.300 -0.951 0.000 3.312 84 C HA 0.549 5.009 4.460 -0.001 0.000 0.332 84 C C 1.114 176.153 174.990 0.081 0.000 1.340 84 C CA -1.092 57.825 59.018 -0.168 0.000 1.265 84 C CB 0.194 27.923 27.740 -0.018 0.000 1.563 84 C HN 0.676 nan 8.230 nan 0.000 0.471 85 F N 1.927 121.976 119.950 0.164 0.000 2.077 85 F HA -0.260 4.267 4.527 -0.001 0.000 0.292 85 F C 2.410 178.276 175.800 0.110 0.000 1.120 85 F CA 3.141 61.245 58.000 0.173 0.000 1.246 85 F CB -0.292 38.779 39.000 0.118 0.000 0.941 85 F HN 0.871 nan 8.300 nan 0.000 0.514 86 E N 0.212 120.590 120.200 0.296 0.000 2.196 86 E HA -0.283 4.067 4.350 -0.001 0.000 0.222 86 E C 1.823 178.458 176.600 0.058 0.000 1.072 86 E CA 2.312 58.804 56.400 0.154 0.000 0.902 86 E CB -0.681 29.069 29.700 0.084 0.000 0.780 86 E HN 0.649 nan 8.360 nan 0.000 0.467 87 D N -2.300 118.101 120.400 0.002 0.000 2.525 87 D HA -0.015 4.625 4.640 -0.001 0.000 0.248 87 D C 1.855 178.167 176.300 0.019 0.000 1.000 87 D CA -0.038 53.945 54.000 -0.029 0.000 0.923 87 D CB -0.399 40.351 40.800 -0.083 0.000 1.101 87 D HN 0.099 nan 8.370 nan 0.000 0.493 88 Y N 2.891 123.171 120.300 -0.033 0.000 1.977 88 Y HA -0.296 4.253 4.550 -0.001 0.000 0.264 88 Y C 2.867 178.700 175.900 -0.110 0.000 1.167 88 Y CA 1.297 59.364 58.100 -0.054 0.000 1.102 88 Y CB -1.224 37.212 38.460 -0.040 0.000 0.948 88 Y HN -0.106 nan 8.280 nan 0.000 0.489 89 V N -0.360 119.549 119.914 -0.007 0.000 2.287 89 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 89 V C 2.078 178.075 176.094 -0.162 0.000 1.053 89 V CA 2.391 64.601 62.300 -0.151 0.000 1.027 89 V CB -1.235 30.387 31.823 -0.334 0.000 0.646 89 V HN 0.615 nan 8.190 nan 0.000 0.447 90 E N 2.104 122.245 120.200 -0.099 0.000 2.196 90 E HA -0.324 4.025 4.350 -0.001 0.000 0.222 90 E C 2.127 178.633 176.600 -0.157 0.000 1.072 90 E CA 2.750 59.093 56.400 -0.095 0.000 0.902 90 E CB -1.179 28.492 29.700 -0.049 0.000 0.780 90 E HN 0.655 nan 8.360 nan 0.000 0.467 91 G N 0.988 109.713 108.800 -0.124 0.000 2.421 91 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 91 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 91 G C 1.745 176.511 174.900 -0.224 0.000 1.143 91 G CA 0.664 45.667 45.100 -0.162 0.000 0.784 91 G HN 0.247 nan 8.290 nan 0.000 0.541 92 L N -0.176 120.939 121.223 -0.181 0.000 2.201 92 L HA 0.026 4.365 4.340 -0.001 0.000 0.212 92 L C 2.843 179.375 176.870 -0.564 0.000 1.105 92 L CA 0.924 55.642 54.840 -0.203 0.000 0.775 92 L CB -0.397 41.514 42.059 -0.247 0.000 0.913 92 L HN 0.228 nan 8.230 nan 0.000 0.440 93 R N 0.521 120.599 120.500 -0.704 0.000 2.092 93 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 93 R C 2.151 178.238 176.300 -0.355 0.000 1.119 93 R CA 1.066 56.764 56.100 -0.670 0.000 0.970 93 R CB -0.080 30.020 30.300 -0.334 0.000 0.864 93 R HN 0.154 nan 8.270 nan 0.000 0.440 94 V N 0.765 120.437 119.914 -0.403 0.000 2.660 94 V HA -0.219 3.901 4.120 -0.001 0.000 0.257 94 V C 1.415 177.235 176.094 -0.456 0.000 1.088 94 V CA 1.476 63.505 62.300 -0.452 0.000 1.106 94 V CB -0.639 30.796 31.823 -0.647 0.000 0.686 94 V HN 0.247 nan 8.190 nan 0.000 0.481 95 F N -0.988 118.891 119.950 -0.119 0.000 2.765 95 F HA 0.282 4.809 4.527 -0.001 0.000 0.302 95 F C 0.972 176.754 175.800 -0.030 0.000 1.111 95 F CA -0.962 56.999 58.000 -0.065 0.000 1.359 95 F CB -0.333 38.628 39.000 -0.066 0.000 1.097 95 F HN 0.051 nan 8.300 nan 0.000 0.577 96 D N 1.437 121.890 120.400 0.089 0.000 2.479 96 D HA -0.075 4.564 4.640 -0.001 0.000 0.257 96 D C 1.475 177.837 176.300 0.102 0.000 1.230 96 D CA 0.349 54.422 54.000 0.122 0.000 0.912 96 D CB 0.747 41.614 40.800 0.111 0.000 1.130 96 D HN -0.012 nan 8.370 nan 0.000 0.515 97 K N 3.017 123.483 120.400 0.110 0.000 2.023 97 K HA -0.278 4.041 4.320 -0.001 0.000 0.227 97 K C 0.423 177.061 176.600 0.062 0.000 1.054 97 K CA 2.094 58.430 56.287 0.081 0.000 0.977 97 K CB 0.118 32.661 32.500 0.071 0.000 0.733 97 K HN 0.510 nan 8.250 nan 0.000 0.451 98 E N -2.850 117.386 120.200 0.061 0.000 3.254 98 E HA 0.314 4.663 4.350 -0.001 0.000 0.184 98 E C -0.134 176.497 176.600 0.052 0.000 0.967 98 E CA 0.249 56.678 56.400 0.047 0.000 1.311 98 E CB 1.132 30.855 29.700 0.038 0.000 1.071 98 E HN 0.428 nan 8.360 nan 0.000 0.456 99 G N 1.882 110.724 108.800 0.071 0.000 2.165 99 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.226 99 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.226 99 G C 0.415 175.370 174.900 0.091 0.000 1.035 99 G CA 0.154 45.304 45.100 0.084 0.000 0.744 99 G HN 0.358 nan 8.290 nan 0.000 0.501 100 N N 0.885 119.646 118.700 0.100 0.000 2.609 100 N HA 0.049 4.788 4.740 -0.001 0.000 0.190 100 N C 1.934 177.484 175.510 0.066 0.000 1.157 100 N CA 1.055 54.151 53.050 0.077 0.000 0.918 100 N CB -0.063 38.470 38.487 0.077 0.000 0.978 100 N HN 1.607 nan 8.380 nan 0.000 0.448 101 G N 1.280 110.155 108.800 0.124 0.000 2.180 101 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 101 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 101 G C 0.144 174.881 174.900 -0.272 0.000 0.989 101 G CA 1.199 46.310 45.100 0.020 0.000 0.692 101 G HN 0.688 nan 8.290 nan 0.000 0.526 102 T N -3.628 110.956 114.554 0.050 0.000 3.041 102 T HA 0.676 5.025 4.350 -0.001 0.000 0.321 102 T C -0.323 174.524 174.700 0.245 0.000 1.184 102 T CA -0.245 61.884 62.100 0.049 0.000 1.050 102 T CB 2.576 71.434 68.868 -0.016 0.000 1.159 102 T HN 0.791 nan 8.240 nan 0.000 0.469 103 V N 2.389 122.492 119.914 0.315 0.000 3.406 103 V HA 0.679 4.798 4.120 -0.001 0.000 0.305 103 V C 0.285 176.456 176.094 0.129 0.000 1.136 103 V CA -1.182 61.252 62.300 0.222 0.000 1.011 103 V CB 1.372 33.329 31.823 0.224 0.000 1.221 103 V HN 0.916 nan 8.190 nan 0.000 0.454 104 M N 0.766 120.416 119.600 0.083 0.000 2.336 104 M HA 0.478 4.958 4.480 -0.001 0.000 0.256 104 M C 1.373 177.690 176.300 0.028 0.000 1.176 104 M CA 0.372 55.701 55.300 0.047 0.000 0.948 104 M CB 0.302 32.919 32.600 0.028 0.000 1.393 104 M HN 0.641 nan 8.290 nan 0.000 0.528 105 G N -0.937 107.871 108.800 0.014 0.000 2.551 105 G HA2 0.219 4.179 3.960 -0.001 0.000 0.216 105 G HA3 0.219 4.179 3.960 -0.001 0.000 0.216 105 G C 1.139 176.027 174.900 -0.019 0.000 1.137 105 G CA 0.756 45.855 45.100 -0.000 0.000 0.798 105 G HN 0.734 nan 8.290 nan 0.000 0.536 106 A N 0.441 123.246 122.820 -0.025 0.000 1.901 106 A HA 0.240 4.560 4.320 -0.001 0.000 0.210 106 A C 2.098 179.654 177.584 -0.046 0.000 1.208 106 A CA 1.489 53.501 52.037 -0.040 0.000 0.644 106 A CB -0.243 18.724 19.000 -0.056 0.000 0.863 106 A HN 0.175 nan 8.150 nan 0.000 0.454 107 E N 0.210 120.375 120.200 -0.059 0.000 2.097 107 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 107 E C 1.747 178.207 176.600 -0.234 0.000 1.000 107 E CA 1.040 57.366 56.400 -0.123 0.000 0.804 107 E CB -0.269 29.385 29.700 -0.077 0.000 0.740 107 E HN 0.408 nan 8.360 nan 0.000 0.454 108 I N 0.383 120.866 120.570 -0.145 0.000 2.193 108 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 108 I C 2.367 178.414 176.117 -0.117 0.000 1.084 108 I CA 1.152 62.367 61.300 -0.141 0.000 1.365 108 I CB -0.775 37.197 38.000 -0.047 0.000 1.064 108 I HN 0.090 nan 8.210 nan 0.000 0.410 109 R N -0.732 119.730 120.500 -0.063 0.000 2.094 109 R HA -0.236 4.104 4.340 -0.001 0.000 0.239 109 R C 2.430 178.723 176.300 -0.013 0.000 1.137 109 R CA 1.803 57.880 56.100 -0.037 0.000 0.943 109 R CB -0.638 29.649 30.300 -0.021 0.000 0.850 109 R HN 0.507 nan 8.270 nan 0.000 0.433 110 H N -0.093 118.901 119.070 -0.127 0.000 2.290 110 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 110 H C 2.070 177.310 175.328 -0.147 0.000 1.087 110 H CA 1.813 57.786 56.048 -0.125 0.000 1.291 110 H CB 0.136 29.819 29.762 -0.132 0.000 1.369 110 H HN 0.023 nan 8.280 nan 0.000 0.492 111 V N 1.565 121.329 119.914 -0.250 0.000 2.220 111 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 111 V C 2.705 178.680 176.094 -0.197 0.000 1.049 111 V CA 1.821 63.920 62.300 -0.334 0.000 1.003 111 V CB -0.551 30.951 31.823 -0.534 0.000 0.634 111 V HN 0.438 nan 8.190 nan 0.000 0.444 112 L N -0.012 121.123 121.223 -0.146 0.000 2.651 112 L HA -0.070 4.269 4.340 -0.001 0.000 0.236 112 L C 0.813 177.637 176.870 -0.078 0.000 1.173 112 L CA 0.716 55.501 54.840 -0.092 0.000 0.843 112 L CB -0.241 41.771 42.059 -0.078 0.000 0.964 112 L HN 0.319 nan 8.230 nan 0.000 0.454 113 V N -2.189 117.666 119.914 -0.098 0.000 3.047 113 V HA 0.134 4.253 4.120 -0.001 0.000 0.374 113 V C 0.463 176.494 176.094 -0.105 0.000 1.399 113 V CA 0.221 62.477 62.300 -0.074 0.000 1.251 113 V CB 0.593 32.393 31.823 -0.038 0.000 1.228 113 V HN 0.321 nan 8.190 nan 0.000 0.589 114 T N -1.539 112.926 114.554 -0.148 0.000 3.416 114 T HA 0.355 4.704 4.350 -0.001 0.000 0.298 114 T C -0.313 174.313 174.700 -0.123 0.000 0.874 114 T CA -0.059 61.936 62.100 -0.174 0.000 0.901 114 T CB 0.503 69.146 68.868 -0.374 0.000 1.215 114 T HN 0.079 nan 8.240 nan 0.000 0.677 115 L N 2.053 123.220 121.223 -0.095 0.000 2.376 115 L HA 0.743 5.082 4.340 -0.001 0.000 0.275 115 L C 1.073 177.927 176.870 -0.027 0.000 0.987 115 L CA 0.326 55.138 54.840 -0.048 0.000 0.828 115 L CB 1.117 43.161 42.059 -0.026 0.000 1.249 115 L HN 0.362 nan 8.230 nan 0.000 0.409 116 G N 2.260 111.051 108.800 -0.015 0.000 2.596 116 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.295 116 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.295 116 G C 0.073 174.966 174.900 -0.011 0.000 1.240 116 G CA -0.211 44.885 45.100 -0.006 0.000 0.985 116 G HN 0.594 nan 8.290 nan 0.000 0.555 117 E N 2.640 122.837 120.200 -0.006 0.000 1.896 117 E HA 0.094 4.443 4.350 -0.001 0.000 0.276 117 E C 0.490 177.080 176.600 -0.016 0.000 1.171 117 E CA 0.404 56.800 56.400 -0.008 0.000 1.118 117 E CB -0.351 29.348 29.700 -0.001 0.000 1.077 117 E HN 0.451 nan 8.360 nan 0.000 0.452 118 K N 2.425 122.812 120.400 -0.021 0.000 2.453 118 K HA 0.065 4.385 4.320 -0.001 0.000 0.280 118 K C 0.568 177.153 176.600 -0.025 0.000 1.045 118 K CA 0.463 56.733 56.287 -0.029 0.000 1.059 118 K CB 0.311 32.793 32.500 -0.030 0.000 0.901 118 K HN 0.234 nan 8.250 nan 0.000 0.475 119 M N 2.251 121.834 119.600 -0.029 0.000 2.216 119 M HA 0.029 4.508 4.480 -0.001 0.000 0.356 119 M C 0.828 177.114 176.300 -0.024 0.000 1.205 119 M CA -0.317 54.967 55.300 -0.027 0.000 1.122 119 M CB 1.346 33.926 32.600 -0.033 0.000 1.571 119 M HN 0.674 nan 8.290 nan 0.000 0.464 120 T N 1.116 115.659 114.554 -0.019 0.000 2.906 120 T HA -0.000 4.349 4.350 -0.001 0.000 0.320 120 T C 1.474 176.164 174.700 -0.017 0.000 1.088 120 T CA -0.345 61.745 62.100 -0.015 0.000 1.120 120 T CB 0.603 69.464 68.868 -0.012 0.000 1.000 120 T HN 0.795 nan 8.240 nan 0.000 0.550 121 E N 3.059 123.252 120.200 -0.013 0.000 2.200 121 E HA -0.289 4.060 4.350 -0.001 0.000 0.211 121 E C 1.558 178.146 176.600 -0.019 0.000 1.048 121 E CA 2.094 58.486 56.400 -0.013 0.000 0.851 121 E CB -0.537 29.157 29.700 -0.009 0.000 0.747 121 E HN 0.888 nan 8.360 nan 0.000 0.462 122 E N 1.467 121.656 120.200 -0.018 0.000 2.000 122 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 122 E C 2.143 178.726 176.600 -0.027 0.000 1.011 122 E CA 1.141 57.528 56.400 -0.020 0.000 0.836 122 E CB -0.519 29.172 29.700 -0.016 0.000 0.778 122 E HN 0.437 nan 8.360 nan 0.000 0.462 123 E N 0.340 120.524 120.200 -0.026 0.000 2.149 123 E HA -0.259 4.090 4.350 -0.001 0.000 0.215 123 E C 2.309 178.883 176.600 -0.043 0.000 1.055 123 E CA 2.582 58.963 56.400 -0.032 0.000 0.870 123 E CB -0.367 29.316 29.700 -0.028 0.000 0.764 123 E HN 0.240 nan 8.360 nan 0.000 0.463 124 V N -0.172 119.716 119.914 -0.043 0.000 2.307 124 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 124 V C 2.321 178.380 176.094 -0.059 0.000 1.045 124 V CA 2.075 64.344 62.300 -0.051 0.000 1.024 124 V CB -0.822 30.975 31.823 -0.042 0.000 0.651 124 V HN 0.144 nan 8.190 nan 0.000 0.449 125 E N 2.285 122.457 120.200 -0.047 0.000 2.017 125 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 125 E C 2.182 178.745 176.600 -0.061 0.000 0.997 125 E CA 2.327 58.699 56.400 -0.047 0.000 0.804 125 E CB -0.693 28.987 29.700 -0.033 0.000 0.757 125 E HN 0.819 nan 8.360 nan 0.000 0.448 126 Q N -0.069 119.698 119.800 -0.054 0.000 2.369 126 Q HA -0.029 4.310 4.340 -0.001 0.000 0.206 126 Q C 2.073 178.021 176.000 -0.086 0.000 0.963 126 Q CA 1.012 56.780 55.803 -0.058 0.000 0.894 126 Q CB -0.240 28.475 28.738 -0.039 0.000 0.965 126 Q HN 0.307 nan 8.270 nan 0.000 0.475 127 L N 1.178 122.342 121.223 -0.098 0.000 2.044 127 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 127 L C 1.997 178.718 176.870 -0.249 0.000 1.075 127 L CA 1.511 56.275 54.840 -0.127 0.000 0.747 127 L CB -0.288 41.712 42.059 -0.098 0.000 0.903 127 L HN 0.254 nan 8.230 nan 0.000 0.435 128 V N -2.729 117.028 119.914 -0.261 0.000 3.590 128 V HA 0.446 4.565 4.120 -0.001 0.000 0.265 128 V C 1.414 177.284 176.094 -0.372 0.000 1.239 128 V CA 0.045 62.089 62.300 -0.427 0.000 1.117 128 V CB -1.507 30.203 31.823 -0.187 0.000 0.818 128 V HN 0.360 nan 8.190 nan 0.000 0.451 129 A N 1.523 124.223 122.820 -0.199 0.000 2.522 129 A HA 0.408 4.727 4.320 -0.001 0.000 0.285 129 A C 1.562 179.117 177.584 -0.048 0.000 1.222 129 A CA 1.133 53.114 52.037 -0.094 0.000 0.931 129 A CB -1.470 17.492 19.000 -0.064 0.000 1.003 129 A HN 1.909 nan 8.150 nan 0.000 0.560 130 G N 1.332 110.153 108.800 0.035 0.000 2.367 130 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.181 130 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.181 130 G C 0.574 175.658 174.900 0.307 0.000 1.000 130 G CA 0.420 45.610 45.100 0.150 0.000 0.693 130 G HN 0.741 nan 8.290 nan 0.000 0.480 131 H N 1.440 120.512 119.070 0.003 0.000 2.547 131 H HA 0.210 4.766 4.556 -0.001 0.000 0.272 131 H C 1.309 176.640 175.328 0.005 0.000 0.971 131 H CA 0.753 56.804 56.048 0.005 0.000 1.245 131 H CB 0.258 30.025 29.762 0.009 0.000 1.440 131 H HN 0.688 nan 8.280 nan 0.000 0.540 132 E N 3.228 123.507 120.200 0.131 0.000 2.290 132 E HA 0.050 4.400 4.350 -0.001 0.000 0.277 132 E C -0.246 176.384 176.600 0.050 0.000 1.035 132 E CA -0.304 56.138 56.400 0.070 0.000 0.873 132 E CB 1.396 31.121 29.700 0.042 0.000 1.029 132 E HN 0.398 nan 8.360 nan 0.000 0.419 133 D N 3.398 123.819 120.400 0.036 0.000 2.360 133 D HA -0.072 4.568 4.640 -0.001 0.000 0.289 133 D C 1.125 177.436 176.300 0.017 0.000 1.183 133 D CA -0.065 53.949 54.000 0.023 0.000 1.082 133 D CB -0.171 40.638 40.800 0.015 0.000 1.146 133 D HN 0.430 nan 8.370 nan 0.000 0.545 134 S N -0.158 115.549 115.700 0.012 0.000 2.348 134 S HA -0.214 4.256 4.470 -0.001 0.000 0.221 134 S C 1.492 176.098 174.600 0.010 0.000 1.033 134 S CA 1.354 59.559 58.200 0.009 0.000 1.010 134 S CB -1.212 61.992 63.200 0.007 0.000 0.891 134 S HN 0.581 nan 8.310 nan 0.000 0.442 135 N N 1.644 120.350 118.700 0.011 0.000 2.521 135 N HA 0.284 5.023 4.740 -0.001 0.000 0.188 135 N C 0.793 176.312 175.510 0.014 0.000 1.146 135 N CA 0.188 53.245 53.050 0.012 0.000 0.893 135 N CB -0.216 38.279 38.487 0.013 0.000 0.975 135 N HN 0.649 nan 8.380 nan 0.000 0.451 136 G N 0.957 109.767 108.800 0.017 0.000 2.324 136 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.292 136 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.292 136 G C -0.319 174.597 174.900 0.028 0.000 1.079 136 G CA -0.387 44.725 45.100 0.020 0.000 1.026 136 G HN 0.370 nan 8.290 nan 0.000 0.506 137 C N 0.025 119.346 119.300 0.034 0.000 2.411 137 C HA 0.798 5.257 4.460 -0.001 0.000 0.330 137 C C 0.545 175.568 174.990 0.055 0.000 1.224 137 C CA -0.986 58.058 59.018 0.044 0.000 1.770 137 C CB 1.219 28.982 27.740 0.037 0.000 2.297 137 C HN 0.521 nan 8.230 nan 0.000 0.507 138 I N 2.629 123.245 120.570 0.076 0.000 2.420 138 I HA 0.259 4.428 4.170 -0.001 0.000 0.282 138 I C 0.214 176.381 176.117 0.084 0.000 1.019 138 I CA 0.040 61.400 61.300 0.101 0.000 1.130 138 I CB 0.559 38.637 38.000 0.129 0.000 1.262 138 I HN 0.692 nan 8.210 nan 0.000 0.454 139 N N 5.074 123.779 118.700 0.009 0.000 2.438 139 N HA -0.041 4.698 4.740 -0.001 0.000 0.267 139 N C 0.938 176.403 175.510 -0.075 0.000 1.222 139 N CA -0.047 52.933 53.050 -0.118 0.000 0.930 139 N CB 0.621 39.019 38.487 -0.148 0.000 1.083 139 N HN 0.605 nan 8.380 nan 0.000 0.476 140 Y N 2.907 123.229 120.300 0.036 0.000 2.200 140 Y HA 0.013 4.562 4.550 -0.001 0.000 0.290 140 Y C 1.240 177.126 175.900 -0.023 0.000 1.137 140 Y CA 0.623 58.727 58.100 0.006 0.000 1.163 140 Y CB -0.473 37.980 38.460 -0.012 0.000 0.988 140 Y HN 0.466 nan 8.280 nan 0.000 0.518 141 E N 1.068 121.115 120.200 -0.255 0.000 2.499 141 E HA -0.129 4.221 4.350 -0.001 0.000 0.207 141 E C 0.457 177.175 176.600 0.197 0.000 1.175 141 E CA 0.705 57.105 56.400 -0.001 0.000 0.932 141 E CB -0.189 29.480 29.700 -0.051 0.000 0.906 141 E HN 0.707 nan 8.360 nan 0.000 0.556 142 E N -0.759 119.504 120.200 0.104 0.000 2.626 142 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 142 E C 1.467 178.125 176.600 0.096 0.000 0.950 142 E CA 0.010 56.473 56.400 0.105 0.000 1.583 142 E CB -0.123 29.577 29.700 -0.000 0.000 1.881 142 E HN 0.158 nan 8.360 nan 0.000 0.979 143 L N 1.429 122.723 121.223 0.119 0.000 2.068 143 L HA -0.043 4.296 4.340 -0.001 0.000 0.204 143 L C 2.110 179.067 176.870 0.146 0.000 1.076 143 L CA 1.464 56.421 54.840 0.195 0.000 0.753 143 L CB -0.461 41.726 42.059 0.214 0.000 0.910 143 L HN -0.079 nan 8.230 nan 0.000 0.439 144 V N 0.030 120.003 119.914 0.098 0.000 2.332 144 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 144 V C 2.734 178.906 176.094 0.130 0.000 1.055 144 V CA 2.142 64.468 62.300 0.042 0.000 1.038 144 V CB -1.239 30.564 31.823 -0.034 0.000 0.651 144 V HN 0.455 nan 8.190 nan 0.000 0.450 145 R N -0.310 120.333 120.500 0.238 0.000 2.096 145 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 145 R C 2.323 178.711 176.300 0.145 0.000 1.127 145 R CA 1.717 57.968 56.100 0.251 0.000 0.968 145 R CB -0.494 29.972 30.300 0.276 0.000 0.861 145 R HN 0.495 nan 8.270 nan 0.000 0.440 146 M N 1.362 121.039 119.600 0.129 0.000 2.296 146 M HA -0.105 4.374 4.480 -0.001 0.000 0.265 146 M C 1.620 177.980 176.300 0.099 0.000 1.064 146 M CA 1.637 57.005 55.300 0.115 0.000 1.109 146 M CB 0.087 32.795 32.600 0.180 0.000 1.396 146 M HN 0.013 nan 8.290 nan 0.000 0.430 147 V N -1.676 118.288 119.914 0.084 0.000 2.795 147 V HA -0.067 4.053 4.120 -0.001 0.000 0.243 147 V C 2.172 178.297 176.094 0.052 0.000 1.069 147 V CA 0.311 62.639 62.300 0.046 0.000 1.089 147 V CB -0.916 30.906 31.823 -0.001 0.000 0.756 147 V HN 0.260 nan 8.190 nan 0.000 0.471 148 L N 0.666 121.937 121.223 0.080 0.000 2.004 148 L HA 0.042 4.382 4.340 -0.001 0.000 0.205 148 L C 2.755 179.686 176.870 0.103 0.000 1.089 148 L CA 2.249 57.158 54.840 0.115 0.000 0.756 148 L CB -0.925 41.248 42.059 0.190 0.000 0.900 148 L HN 0.210 nan 8.230 nan 0.000 0.440 149 S N -0.621 115.142 115.700 0.104 0.000 2.419 149 S HA -0.028 4.442 4.470 -0.001 0.000 0.233 149 S C 1.072 175.707 174.600 0.059 0.000 1.016 149 S CA 0.661 58.906 58.200 0.075 0.000 0.974 149 S CB -0.702 62.536 63.200 0.063 0.000 0.786 149 S HN 0.544 nan 8.310 nan 0.000 0.492 150 G N 0.000 108.837 108.800 0.062 0.000 5.446 150 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 150 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 150 G CA 0.000 45.130 45.100 0.051 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925