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 1yp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLF GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.665 176.600 0.109 0.000 1.382 1 E CA 0.000 56.473 56.400 0.122 0.000 0.976 1 E CB 0.000 29.776 29.700 0.126 0.000 0.812 2 E N 0.021 120.272 120.200 0.085 0.000 2.235 2 E HA 0.853 5.203 4.350 -0.001 0.000 0.265 2 E C -0.842 175.773 176.600 0.025 0.000 0.940 2 E CA -1.077 55.334 56.400 0.019 0.000 0.819 2 E CB 2.075 31.841 29.700 0.110 0.000 1.206 2 E HN 0.675 nan 8.360 nan 0.000 0.409 3 A N 0.904 123.695 122.820 -0.048 0.000 2.599 3 A HA 0.608 4.928 4.320 -0.001 0.000 0.290 3 A C -1.323 176.262 177.584 0.002 0.000 1.101 3 A CA -0.622 51.449 52.037 0.057 0.000 0.674 3 A CB 2.011 21.153 19.000 0.237 0.000 1.277 3 A HN 0.365 nan 8.150 nan 0.000 0.419 4 S N -0.531 115.160 115.700 -0.015 0.000 2.503 4 S HA 0.500 4.970 4.470 -0.001 0.000 0.301 4 S C 1.305 175.596 174.600 -0.515 0.000 1.087 4 S CA 0.287 58.380 58.200 -0.178 0.000 1.042 4 S CB 1.365 64.511 63.200 -0.091 0.000 1.043 4 S HN 1.893 nan 8.310 nan 0.000 0.489 5 S N 2.664 117.804 115.700 -0.933 0.000 2.419 5 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 5 S C 1.652 175.932 174.600 -0.534 0.000 1.019 5 S CA 1.807 59.097 58.200 -1.516 0.000 0.982 5 S CB -1.231 61.433 63.200 -0.894 0.000 0.789 5 S HN 0.947 nan 8.310 nan 0.000 0.490 6 T N -1.344 113.040 114.554 -0.283 0.000 3.088 6 T HA 0.341 4.690 4.350 -0.001 0.000 0.259 6 T C 1.091 175.759 174.700 -0.055 0.000 1.122 6 T CA 0.237 62.262 62.100 -0.124 0.000 1.095 6 T CB -0.625 68.191 68.868 -0.087 0.000 0.930 6 T HN 0.493 nan 8.240 nan 0.000 0.508 7 G N 0.624 109.397 108.800 -0.044 0.000 2.651 7 G HA2 0.383 4.343 3.960 -0.001 0.000 0.260 7 G HA3 0.383 4.343 3.960 -0.001 0.000 0.260 7 G C 0.567 175.522 174.900 0.092 0.000 1.216 7 G CA -0.797 44.324 45.100 0.035 0.000 0.913 7 G HN 0.150 nan 8.290 nan 0.000 0.535 8 R N -0.919 119.635 120.500 0.089 0.000 2.200 8 R HA 0.015 4.354 4.340 -0.001 0.000 0.208 8 R C 2.052 178.427 176.300 0.125 0.000 1.033 8 R CA 1.161 57.318 56.100 0.094 0.000 1.000 8 R CB -0.162 30.175 30.300 0.062 0.000 0.906 8 R HN 0.800 nan 8.270 nan 0.000 0.462 9 N N -1.285 117.506 118.700 0.152 0.000 2.268 9 N HA -0.024 4.716 4.740 -0.001 0.000 0.204 9 N C -0.483 175.177 175.510 0.251 0.000 1.124 9 N CA -0.412 52.736 53.050 0.162 0.000 0.838 9 N CB 0.084 38.657 38.487 0.143 0.000 0.994 9 N HN -0.082 nan 8.380 nan 0.000 0.489 10 F N 2.575 122.594 119.950 0.114 0.000 2.538 10 F HA 0.131 4.658 4.527 -0.000 0.000 0.371 10 F C 0.159 176.051 175.800 0.153 0.000 1.087 10 F CA -0.788 57.314 58.000 0.171 0.000 1.250 10 F CB 0.381 39.463 39.000 0.136 0.000 1.110 10 F HN 0.106 nan 8.300 nan 0.000 0.570 11 N N 5.682 124.116 118.700 -0.443 0.000 2.800 11 N HA 0.173 4.912 4.740 -0.001 0.000 0.240 11 N C 0.754 175.800 175.510 -0.773 0.000 1.096 11 N CA -0.386 52.372 53.050 -0.487 0.000 0.877 11 N CB 0.969 39.217 38.487 -0.398 0.000 1.138 11 N HN 0.649 nan 8.380 nan 0.000 0.509 12 V N 2.997 122.434 119.914 -0.795 0.000 2.453 12 V HA -0.212 3.908 4.120 -0.001 0.000 0.252 12 V C 1.879 177.847 176.094 -0.209 0.000 1.068 12 V CA 1.850 63.843 62.300 -0.512 0.000 1.070 12 V CB -0.294 31.523 31.823 -0.010 0.000 0.664 12 V HN 0.661 nan 8.190 nan 0.000 0.461 13 E N 0.038 120.124 120.200 -0.190 0.000 2.209 13 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 13 E C 2.123 178.644 176.600 -0.131 0.000 0.993 13 E CA 1.198 57.528 56.400 -0.115 0.000 0.819 13 E CB -0.251 29.384 29.700 -0.109 0.000 0.745 13 E HN 0.657 nan 8.360 nan 0.000 0.477 14 K N 0.720 120.965 120.400 -0.258 0.000 2.504 14 K HA -0.025 4.294 4.320 -0.001 0.000 0.195 14 K C 2.020 178.650 176.600 0.051 0.000 1.036 14 K CA 0.526 56.656 56.287 -0.261 0.000 0.984 14 K CB -0.157 31.873 32.500 -0.784 0.000 0.788 14 K HN 0.280 nan 8.250 nan 0.000 0.488 15 I N -2.268 118.412 120.570 0.185 0.000 3.793 15 I HA 0.070 4.239 4.170 -0.001 0.000 0.315 15 I C 0.150 176.505 176.117 0.397 0.000 1.275 15 I CA -0.536 61.028 61.300 0.439 0.000 1.214 15 I CB -0.284 37.924 38.000 0.347 0.000 1.018 15 I HN -0.121 nan 8.210 nan 0.000 0.439 16 N N 2.105 120.898 118.700 0.155 0.000 2.441 16 N HA 0.426 5.166 4.740 -0.001 0.000 0.251 16 N C 0.484 176.000 175.510 0.010 0.000 1.242 16 N CA 1.908 55.002 53.050 0.073 0.000 0.898 16 N CB 0.509 38.984 38.487 -0.021 0.000 1.100 16 N HN 0.644 nan 8.380 nan 0.000 0.443 17 G N 1.212 109.991 108.800 -0.035 0.000 2.500 17 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.209 17 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.209 17 G C -0.842 173.943 174.900 -0.192 0.000 1.283 17 G CA -0.424 44.591 45.100 -0.141 0.000 0.960 17 G HN 0.800 nan 8.290 nan 0.000 0.528 18 E N -0.318 119.701 120.200 -0.302 0.000 2.415 18 E HA 0.370 4.719 4.350 -0.001 0.000 0.263 18 E C -0.698 175.552 176.600 -0.585 0.000 0.995 18 E CA 0.070 56.268 56.400 -0.336 0.000 0.915 18 E CB 0.285 29.832 29.700 -0.254 0.000 0.951 18 E HN 0.434 nan 8.360 nan 0.000 0.449 19 W N 1.850 123.011 121.300 -0.232 0.000 3.075 19 W HA 0.352 5.012 4.660 -0.000 0.000 0.334 19 W C -0.599 175.731 176.519 -0.316 0.000 1.243 19 W CA -0.720 56.531 57.345 -0.156 0.000 1.170 19 W CB 1.524 30.891 29.460 -0.155 0.000 1.452 19 W HN 0.441 nan 8.180 nan 0.000 0.572 20 H N 0.464 119.797 119.070 0.438 0.000 2.806 20 H HA 0.302 4.858 4.556 -0.001 0.000 0.367 20 H C -0.830 174.735 175.328 0.397 0.000 1.136 20 H CA -0.763 55.488 56.048 0.338 0.000 1.178 20 H CB 2.178 32.078 29.762 0.229 0.000 1.718 20 H HN 0.101 nan 8.280 nan 0.000 0.540 21 T N 4.028 118.852 114.554 0.449 0.000 2.834 21 T HA 0.085 4.434 4.350 -0.001 0.000 0.298 21 T C 1.561 176.289 174.700 0.047 0.000 0.966 21 T CA -0.223 61.970 62.100 0.155 0.000 1.141 21 T CB 0.357 69.225 68.868 0.000 0.000 0.905 21 T HN 0.364 nan 8.240 nan 0.000 0.535 22 I N 2.605 123.075 120.570 -0.166 0.000 3.136 22 I HA 0.356 4.526 4.170 -0.001 0.000 0.262 22 I C 0.746 176.754 176.117 -0.183 0.000 1.132 22 I CA 0.759 61.993 61.300 -0.110 0.000 1.450 22 I CB -0.154 37.778 38.000 -0.114 0.000 1.315 22 I HN 0.507 nan 8.210 nan 0.000 0.460 23 I N 1.462 121.811 120.570 -0.369 0.000 2.722 23 I HA 0.383 4.552 4.170 -0.001 0.000 0.295 23 I C -1.090 174.810 176.117 -0.362 0.000 1.161 23 I CA -0.461 60.662 61.300 -0.295 0.000 1.032 23 I CB 3.202 41.051 38.000 -0.253 0.000 1.244 23 I HN -0.143 nan 8.210 nan 0.000 0.421 24 L N 4.281 125.417 121.223 -0.144 0.000 2.370 24 L HA 0.928 5.268 4.340 -0.001 0.000 0.266 24 L C -0.530 176.383 176.870 0.071 0.000 1.002 24 L CA -0.617 54.178 54.840 -0.075 0.000 0.818 24 L CB 2.186 44.170 42.059 -0.125 0.000 1.325 24 L HN 0.749 nan 8.230 nan 0.000 0.418 25 A N 1.531 124.420 122.820 0.115 0.000 2.549 25 A HA 0.854 5.173 4.320 -0.001 0.000 0.297 25 A C -1.095 176.510 177.584 0.036 0.000 1.061 25 A CA -0.474 51.606 52.037 0.072 0.000 0.690 25 A CB 2.230 21.262 19.000 0.054 0.000 1.287 25 A HN 0.544 nan 8.150 nan 0.000 0.402 26 S N -0.257 115.448 115.700 0.009 0.000 2.552 26 S HA 0.478 4.948 4.470 -0.001 0.000 0.272 26 S C -0.758 173.842 174.600 -0.001 0.000 1.150 26 S CA 0.152 58.363 58.200 0.018 0.000 0.849 26 S CB 1.275 64.466 63.200 -0.016 0.000 1.113 26 S HN 0.886 nan 8.310 nan 0.000 0.458 27 D N 1.789 122.209 120.400 0.032 0.000 2.363 27 D HA 0.135 4.775 4.640 -0.001 0.000 0.226 27 D C 0.025 176.309 176.300 -0.028 0.000 1.020 27 D CA 0.471 54.481 54.000 0.015 0.000 0.892 27 D CB -0.050 40.778 40.800 0.047 0.000 0.900 27 D HN 0.376 nan 8.370 nan 0.000 0.531 28 K N 0.549 120.887 120.400 -0.102 0.000 2.646 28 K HA 0.265 4.584 4.320 -0.001 0.000 0.210 28 K C 0.458 176.922 176.600 -0.227 0.000 1.020 28 K CA -0.471 55.697 56.287 -0.199 0.000 1.040 28 K CB 1.593 33.874 32.500 -0.365 0.000 1.253 28 K HN -0.150 nan 8.250 nan 0.000 0.532 29 R N 2.142 122.564 120.500 -0.128 0.000 2.117 29 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 29 R C 1.821 178.055 176.300 -0.111 0.000 1.143 29 R CA 2.321 58.361 56.100 -0.100 0.000 0.968 29 R CB 0.168 30.433 30.300 -0.058 0.000 0.863 29 R HN 0.647 nan 8.270 nan 0.000 0.444 30 E N 0.321 120.447 120.200 -0.124 0.000 2.171 30 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 30 E C 1.244 177.773 176.600 -0.119 0.000 0.997 30 E CA 1.119 57.457 56.400 -0.103 0.000 0.810 30 E CB -0.103 29.538 29.700 -0.099 0.000 0.738 30 E HN 0.149 nan 8.360 nan 0.000 0.467 31 K N 0.952 121.212 120.400 -0.233 0.000 2.209 31 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 31 K C 2.208 178.794 176.600 -0.024 0.000 1.048 31 K CA 1.467 57.623 56.287 -0.218 0.000 0.940 31 K CB -0.241 31.812 32.500 -0.744 0.000 0.729 31 K HN 0.612 nan 8.250 nan 0.000 0.451 32 I N -2.354 118.185 120.570 -0.052 0.000 4.082 32 I HA 0.207 4.376 4.170 -0.001 0.000 0.337 32 I C 0.143 176.254 176.117 -0.010 0.000 1.352 32 I CA -0.468 60.826 61.300 -0.009 0.000 1.097 32 I CB 0.226 38.213 38.000 -0.021 0.000 1.048 32 I HN -0.166 nan 8.210 nan 0.000 0.393 33 E N 2.014 122.208 120.200 -0.010 0.000 2.385 33 E HA 0.173 4.523 4.350 -0.001 0.000 0.254 33 E C -0.674 175.944 176.600 0.029 0.000 1.228 33 E CA -0.780 55.624 56.400 0.007 0.000 0.956 33 E CB 0.504 30.202 29.700 -0.003 0.000 1.116 33 E HN 0.187 nan 8.360 nan 0.000 0.507 34 D N 0.528 120.952 120.400 0.041 0.000 2.506 34 D HA -0.034 4.606 4.640 -0.001 0.000 0.234 34 D C -0.051 176.277 176.300 0.047 0.000 1.143 34 D CA 1.095 55.130 54.000 0.058 0.000 0.871 34 D CB 0.024 40.856 40.800 0.053 0.000 1.190 34 D HN 0.513 nan 8.370 nan 0.000 0.459 35 N N -0.762 117.973 118.700 0.060 0.000 2.955 35 N HA -0.176 4.564 4.740 -0.001 0.000 0.230 35 N C 0.558 176.093 175.510 0.043 0.000 0.891 35 N CA 0.590 53.669 53.050 0.048 0.000 1.002 35 N CB -0.840 37.667 38.487 0.034 0.000 1.063 35 N HN 0.529 nan 8.380 nan 0.000 0.601 36 G N 0.101 108.927 108.800 0.044 0.000 2.441 36 G HA2 0.159 4.118 3.960 -0.001 0.000 0.243 36 G HA3 0.159 4.118 3.960 -0.001 0.000 0.243 36 G C 0.527 175.471 174.900 0.073 0.000 1.281 36 G CA -0.089 45.043 45.100 0.054 0.000 0.854 36 G HN 0.329 nan 8.290 nan 0.000 0.560 37 N N 0.455 119.213 118.700 0.097 0.000 2.453 37 N HA -0.062 4.678 4.740 -0.001 0.000 0.183 37 N C 0.642 176.061 175.510 -0.152 0.000 1.041 37 N CA 0.711 53.754 53.050 -0.012 0.000 0.900 37 N CB -0.007 38.413 38.487 -0.113 0.000 0.961 37 N HN 0.493 nan 8.380 nan 0.000 0.443 38 F N 0.181 120.172 119.950 0.069 0.000 2.639 38 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 38 F C 0.879 176.627 175.800 -0.086 0.000 1.097 38 F CA -0.374 57.646 58.000 0.033 0.000 1.294 38 F CB 0.297 39.376 39.000 0.131 0.000 1.027 38 F HN -0.216 nan 8.300 nan 0.000 0.550 39 R N 2.096 122.598 120.500 0.002 0.000 3.268 39 R HA 0.293 4.633 4.340 -0.001 0.000 0.217 39 R C -0.991 175.154 176.300 -0.258 0.000 1.568 39 R CA -0.036 55.992 56.100 -0.121 0.000 1.322 39 R CB -0.571 29.712 30.300 -0.029 0.000 1.280 39 R HN 0.234 nan 8.270 nan 0.000 0.667 40 L N 4.004 125.029 121.223 -0.330 0.000 2.289 40 L HA 0.380 4.720 4.340 -0.001 0.000 0.285 40 L C -0.580 176.108 176.870 -0.304 0.000 1.049 40 L CA -0.600 54.038 54.840 -0.336 0.000 0.804 40 L CB 1.144 42.848 42.059 -0.592 0.000 1.195 40 L HN 0.343 nan 8.230 nan 0.000 0.428 41 F N 4.001 123.937 119.950 -0.023 0.000 2.303 41 F HA 0.293 4.819 4.527 -0.000 0.000 0.368 41 F C 0.183 176.003 175.800 0.034 0.000 1.105 41 F CA -0.649 57.291 58.000 -0.101 0.000 1.153 41 F CB 1.082 39.696 39.000 -0.643 0.000 1.362 41 F HN 0.276 nan 8.300 nan 0.000 0.511 42 L N 3.556 124.958 121.223 0.298 0.000 2.456 42 L HA 0.122 4.462 4.340 -0.001 0.000 0.272 42 L C 0.744 177.583 176.870 -0.052 0.000 1.189 42 L CA 0.865 55.644 54.840 -0.101 0.000 0.846 42 L CB 0.554 42.444 42.059 -0.282 0.000 1.111 42 L HN 0.674 nan 8.230 nan 0.000 0.475 43 E N 2.054 122.159 120.200 -0.159 0.000 2.367 43 E HA 0.194 4.544 4.350 -0.001 0.000 0.204 43 E C -0.240 176.278 176.600 -0.136 0.000 0.840 43 E CA -0.010 56.329 56.400 -0.102 0.000 1.051 43 E CB 0.760 30.459 29.700 -0.001 0.000 1.051 43 E HN 0.650 nan 8.360 nan 0.000 0.509 44 Q N -0.055 119.655 119.800 -0.151 0.000 2.578 44 Q HA 0.464 4.804 4.340 -0.001 0.000 0.284 44 Q C -1.849 174.092 176.000 -0.099 0.000 0.960 44 Q CA -0.272 55.483 55.803 -0.079 0.000 0.809 44 Q CB 2.696 31.386 28.738 -0.079 0.000 1.462 44 Q HN -0.019 nan 8.270 nan 0.000 0.392 45 I N 1.561 122.142 120.570 0.019 0.000 2.447 45 I HA 0.322 4.492 4.170 -0.001 0.000 0.287 45 I C -1.160 174.992 176.117 0.059 0.000 1.023 45 I CA -0.772 60.521 61.300 -0.012 0.000 1.083 45 I CB 1.539 39.540 38.000 0.001 0.000 1.245 45 I HN 0.537 nan 8.210 nan 0.000 0.434 46 H N 6.757 125.796 119.070 -0.051 0.000 2.581 46 H HA 0.406 4.961 4.556 -0.001 0.000 0.308 46 H C -1.163 174.151 175.328 -0.025 0.000 1.040 46 H CA -0.581 55.449 56.048 -0.030 0.000 1.231 46 H CB 1.400 31.144 29.762 -0.030 0.000 1.396 46 H HN 0.216 nan 8.280 nan 0.000 0.467 47 V N 7.770 127.847 119.914 0.271 0.000 2.455 47 V HA 0.143 4.263 4.120 -0.001 0.000 0.273 47 V C 0.792 176.970 176.094 0.139 0.000 1.045 47 V CA -0.170 62.217 62.300 0.144 0.000 0.976 47 V CB 0.551 32.428 31.823 0.089 0.000 0.993 47 V HN 0.581 nan 8.190 nan 0.000 0.475 48 L N 2.661 123.920 121.223 0.060 0.000 2.341 48 L HA 0.497 4.837 4.340 -0.001 0.000 0.267 48 L C 1.586 178.489 176.870 0.056 0.000 1.022 48 L CA -0.709 54.145 54.840 0.023 0.000 0.844 48 L CB 0.942 42.983 42.059 -0.030 0.000 1.436 48 L HN 0.521 nan 8.230 nan 0.000 0.483 49 E N 0.135 120.359 120.200 0.040 0.000 2.051 49 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 49 E C 0.792 177.433 176.600 0.069 0.000 0.991 49 E CA 1.534 57.962 56.400 0.047 0.000 0.799 49 E CB 0.259 29.976 29.700 0.028 0.000 0.748 49 E HN 0.376 nan 8.360 nan 0.000 0.449 50 K N -0.305 120.138 120.400 0.072 0.000 2.469 50 K HA 0.112 4.432 4.320 -0.001 0.000 0.204 50 K C -0.240 176.451 176.600 0.151 0.000 1.047 50 K CA -0.110 56.229 56.287 0.086 0.000 1.072 50 K CB 1.347 33.873 32.500 0.044 0.000 0.863 50 K HN -0.000 nan 8.250 nan 0.000 0.530 51 S N -0.509 115.297 115.700 0.177 0.000 2.688 51 S HA 0.590 5.060 4.470 -0.001 0.000 0.275 51 S C -1.255 173.414 174.600 0.116 0.000 1.175 51 S CA -1.025 57.304 58.200 0.215 0.000 0.818 51 S CB 1.396 64.669 63.200 0.121 0.000 1.157 51 S HN 0.022 nan 8.310 nan 0.000 0.482 52 L N 1.358 122.590 121.223 0.015 0.000 2.381 52 L HA 0.625 4.965 4.340 -0.001 0.000 0.274 52 L C -1.239 175.614 176.870 -0.029 0.000 0.988 52 L CA -1.050 53.744 54.840 -0.076 0.000 0.824 52 L CB 2.131 44.033 42.059 -0.262 0.000 1.263 52 L HN 0.563 nan 8.230 nan 0.000 0.410 53 V N 4.940 124.837 119.914 -0.027 0.000 2.364 53 V HA 0.347 4.467 4.120 -0.001 0.000 0.272 53 V C 0.109 176.168 176.094 -0.058 0.000 1.036 53 V CA -0.296 61.989 62.300 -0.024 0.000 0.880 53 V CB 1.318 33.121 31.823 -0.033 0.000 0.991 53 V HN 0.484 nan 8.190 nan 0.000 0.460 54 L N 6.273 127.438 121.223 -0.098 0.000 2.287 54 L HA 0.578 4.918 4.340 -0.001 0.000 0.287 54 L C 0.046 176.735 176.870 -0.301 0.000 1.022 54 L CA -0.638 54.028 54.840 -0.291 0.000 0.814 54 L CB 1.173 43.037 42.059 -0.325 0.000 1.217 54 L HN 0.425 nan 8.230 nan 0.000 0.420 55 K N 4.351 124.529 120.400 -0.370 0.000 2.265 55 K HA 0.622 4.942 4.320 -0.001 0.000 0.267 55 K C -0.926 175.478 176.600 -0.327 0.000 0.994 55 K CA -0.257 55.909 56.287 -0.202 0.000 0.860 55 K CB 1.842 34.290 32.500 -0.086 0.000 1.099 55 K HN 0.230 nan 8.250 nan 0.000 0.448 56 F N 0.944 120.871 119.950 -0.040 0.000 2.679 56 F HA 0.445 4.971 4.527 -0.001 0.000 0.341 56 F C 0.666 176.511 175.800 0.074 0.000 1.095 56 F CA -0.812 57.166 58.000 -0.036 0.000 1.004 56 F CB 1.363 40.289 39.000 -0.123 0.000 1.388 56 F HN 0.494 nan 8.300 nan 0.000 0.505 57 H N -1.776 117.496 119.070 0.337 0.000 3.046 57 H HA 0.561 5.117 4.556 -0.000 0.000 0.363 57 H C -1.752 173.751 175.328 0.292 0.000 1.203 57 H CA -0.916 55.264 56.048 0.221 0.000 1.169 57 H CB 1.486 31.332 29.762 0.141 0.000 1.851 57 H HN 0.629 nan 8.280 nan 0.000 0.546 58 T N 0.149 114.906 114.554 0.337 0.000 2.948 58 T HA 0.651 5.001 4.350 -0.001 0.000 0.285 58 T C -0.145 174.770 174.700 0.358 0.000 1.019 58 T CA -0.788 61.504 62.100 0.319 0.000 1.013 58 T CB 1.868 70.835 68.868 0.165 0.000 1.117 58 T HN 0.434 nan 8.240 nan 0.000 0.533 59 V N 0.572 120.671 119.914 0.308 0.000 2.789 59 V HA 0.716 4.835 4.120 -0.001 0.000 0.311 59 V C -0.388 175.783 176.094 0.128 0.000 1.073 59 V CA -1.051 61.353 62.300 0.174 0.000 0.921 59 V CB 1.921 33.789 31.823 0.075 0.000 1.009 59 V HN 0.906 nan 8.190 nan 0.000 0.426 60 R N 1.795 122.339 120.500 0.075 0.000 2.510 60 R HA 0.420 4.760 4.340 -0.001 0.000 0.287 60 R C -0.828 175.492 176.300 0.034 0.000 1.084 60 R CA -0.581 55.554 56.100 0.058 0.000 0.934 60 R CB 1.326 31.658 30.300 0.053 0.000 1.201 60 R HN 0.893 nan 8.270 nan 0.000 0.431 61 D N 2.520 122.938 120.400 0.029 0.000 2.945 61 D HA -0.194 4.446 4.640 -0.001 0.000 0.225 61 D C -0.458 175.845 176.300 0.004 0.000 1.158 61 D CA 1.833 55.843 54.000 0.016 0.000 0.805 61 D CB -0.618 40.190 40.800 0.014 0.000 1.098 61 D HN 0.938 nan 8.370 nan 0.000 0.426 62 E N -1.787 118.414 120.200 0.001 0.000 3.370 62 E HA -0.304 4.046 4.350 -0.001 0.000 0.291 62 E C 0.029 176.606 176.600 -0.038 0.000 0.916 62 E CA 1.169 57.555 56.400 -0.024 0.000 0.981 62 E CB -1.005 28.680 29.700 -0.026 0.000 1.498 62 E HN 0.727 nan 8.360 nan 0.000 0.452 63 E N 0.635 120.824 120.200 -0.019 0.000 2.146 63 E HA 0.283 4.632 4.350 -0.001 0.000 0.282 63 E C -0.690 175.896 176.600 -0.024 0.000 0.989 63 E CA -0.610 55.775 56.400 -0.025 0.000 0.799 63 E CB 0.787 30.483 29.700 -0.006 0.000 1.088 63 E HN 0.162 nan 8.360 nan 0.000 0.397 64 c N 3.613 122.170 118.600 -0.073 0.000 2.514 64 c HA 0.361 4.931 4.570 -0.001 0.000 0.392 64 c C -0.065 174.021 174.090 -0.007 0.000 1.294 64 c CA -0.394 55.882 56.329 -0.089 0.000 1.957 64 c CB 0.178 42.482 42.510 -0.344 0.000 2.541 64 c HN 0.603 nan 8.230 nan 0.000 0.569 65 S N 3.220 118.970 115.700 0.083 0.000 2.640 65 S HA 0.284 4.754 4.470 -0.001 0.000 0.320 65 S C -0.413 174.273 174.600 0.143 0.000 1.097 65 S CA -0.510 57.745 58.200 0.090 0.000 1.092 65 S CB 0.672 63.925 63.200 0.089 0.000 0.988 65 S HN 0.693 nan 8.310 nan 0.000 0.470 66 E N 2.762 123.030 120.200 0.114 0.000 2.383 66 E HA 0.454 4.803 4.350 -0.001 0.000 0.264 66 E C -0.082 176.591 176.600 0.122 0.000 1.050 66 E CA -0.266 56.217 56.400 0.139 0.000 0.896 66 E CB 0.886 30.641 29.700 0.091 0.000 0.982 66 E HN 0.676 nan 8.360 nan 0.000 0.424 67 L N -1.911 119.396 121.223 0.139 0.000 2.545 67 L HA 0.599 4.939 4.340 -0.001 0.000 0.258 67 L C -0.956 175.995 176.870 0.135 0.000 0.942 67 L CA -0.687 54.218 54.840 0.108 0.000 0.855 67 L CB 2.210 44.310 42.059 0.068 0.000 1.374 67 L HN 0.200 nan 8.230 nan 0.000 0.411 68 S N 3.030 118.790 115.700 0.101 0.000 2.566 68 S HA 0.860 5.329 4.470 -0.001 0.000 0.298 68 S C -0.668 173.986 174.600 0.090 0.000 1.083 68 S CA -0.789 57.472 58.200 0.103 0.000 0.978 68 S CB 1.907 65.144 63.200 0.062 0.000 1.073 68 S HN 0.679 nan 8.310 nan 0.000 0.491 69 M N 1.979 121.641 119.600 0.104 0.000 2.393 69 M HA 0.464 4.944 4.480 -0.001 0.000 0.299 69 M C -1.521 174.831 176.300 0.087 0.000 1.103 69 M CA -0.725 54.632 55.300 0.094 0.000 0.910 69 M CB 2.223 34.882 32.600 0.099 0.000 1.659 69 M HN 0.274 nan 8.290 nan 0.000 0.445 70 V N 2.363 122.332 119.914 0.092 0.000 2.347 70 V HA 0.674 4.793 4.120 -0.001 0.000 0.280 70 V C -0.161 176.009 176.094 0.125 0.000 1.021 70 V CA -0.620 61.730 62.300 0.082 0.000 0.847 70 V CB 1.385 33.247 31.823 0.064 0.000 0.990 70 V HN 0.919 nan 8.190 nan 0.000 0.444 71 A N 4.443 127.351 122.820 0.146 0.000 2.276 71 A HA 0.661 4.981 4.320 -0.001 0.000 0.316 71 A C -0.382 177.347 177.584 0.241 0.000 1.229 71 A CA -0.620 51.545 52.037 0.213 0.000 0.851 71 A CB 0.369 19.551 19.000 0.303 0.000 1.165 71 A HN 0.755 nan 8.150 nan 0.000 0.513 72 D N 2.096 122.622 120.400 0.211 0.000 2.163 72 D HA 0.241 4.881 4.640 -0.001 0.000 0.248 72 D C -0.274 176.079 176.300 0.089 0.000 1.035 72 D CA -0.272 53.833 54.000 0.174 0.000 0.872 72 D CB 1.436 42.296 40.800 0.100 0.000 1.183 72 D HN 0.464 nan 8.370 nan 0.000 0.445 73 K N 0.557 120.932 120.400 -0.042 0.000 2.414 73 K HA 0.113 4.432 4.320 -0.001 0.000 0.272 73 K C 0.893 177.362 176.600 -0.220 0.000 0.993 73 K CA 0.190 56.243 56.287 -0.391 0.000 0.964 73 K CB 0.567 32.887 32.500 -0.301 0.000 0.925 73 K HN 0.504 nan 8.250 nan 0.000 0.487 74 T N -1.691 112.704 114.554 -0.264 0.000 2.855 74 T HA 0.166 4.515 4.350 -0.001 0.000 0.275 74 T C 0.950 175.583 174.700 -0.112 0.000 1.022 74 T CA -0.728 61.295 62.100 -0.128 0.000 0.977 74 T CB 0.671 69.476 68.868 -0.106 0.000 1.559 74 T HN 0.549 nan 8.240 nan 0.000 0.600 75 E N 0.418 120.579 120.200 -0.066 0.000 2.435 75 E HA 0.040 4.390 4.350 -0.001 0.000 0.195 75 E C 0.336 176.898 176.600 -0.064 0.000 1.029 75 E CA 0.308 56.675 56.400 -0.054 0.000 0.865 75 E CB 0.062 29.744 29.700 -0.029 0.000 0.833 75 E HN 0.540 nan 8.360 nan 0.000 0.510 76 K N 0.690 121.040 120.400 -0.082 0.000 2.159 76 K HA 0.604 4.924 4.320 -0.001 0.000 0.266 76 K C -0.373 176.159 176.600 -0.113 0.000 0.975 76 K CA -0.689 55.551 56.287 -0.079 0.000 0.865 76 K CB 1.819 34.282 32.500 -0.063 0.000 1.087 76 K HN -0.206 nan 8.250 nan 0.000 0.446 77 A N 1.983 124.753 122.820 -0.083 0.000 2.531 77 A HA 0.354 4.674 4.320 -0.001 0.000 0.236 77 A C 1.393 178.912 177.584 -0.108 0.000 1.062 77 A CA 0.760 52.749 52.037 -0.080 0.000 0.760 77 A CB -0.938 18.043 19.000 -0.031 0.000 0.995 77 A HN 1.297 nan 8.150 nan 0.000 0.501 78 G N 0.564 109.292 108.800 -0.120 0.000 2.189 78 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.267 78 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.267 78 G C 0.179 174.980 174.900 -0.166 0.000 0.975 78 G CA 0.816 45.838 45.100 -0.131 0.000 0.644 78 G HN 1.176 nan 8.290 nan 0.000 0.537 79 E N -0.365 119.660 120.200 -0.292 0.000 2.195 79 E HA 0.682 5.032 4.350 -0.001 0.000 0.271 79 E C -0.843 175.384 176.600 -0.621 0.000 0.923 79 E CA -0.989 55.219 56.400 -0.320 0.000 0.790 79 E CB 0.944 30.523 29.700 -0.202 0.000 1.155 79 E HN 0.222 nan 8.360 nan 0.000 0.402 80 Y N 0.568 120.491 120.300 -0.629 0.000 2.562 80 Y HA 0.399 4.948 4.550 -0.001 0.000 0.343 80 Y C 0.076 175.634 175.900 -0.570 0.000 1.025 80 Y CA -0.651 57.068 58.100 -0.637 0.000 1.082 80 Y CB 2.269 40.196 38.460 -0.889 0.000 1.264 80 Y HN 0.540 nan 8.280 nan 0.000 0.478 81 S N 0.493 116.117 115.700 -0.126 0.000 2.599 81 S HA 0.899 5.369 4.470 -0.001 0.000 0.287 81 S C -1.454 173.172 174.600 0.043 0.000 1.105 81 S CA -0.781 57.351 58.200 -0.112 0.000 0.899 81 S CB 1.946 65.124 63.200 -0.037 0.000 1.100 81 S HN 0.787 nan 8.310 nan 0.000 0.482 82 V N 0.702 120.627 119.914 0.019 0.000 3.023 82 V HA 0.573 4.693 4.120 -0.001 0.000 0.294 82 V C -1.248 174.936 176.094 0.150 0.000 1.324 82 V CA -0.299 62.087 62.300 0.142 0.000 0.979 82 V CB 2.257 34.206 31.823 0.209 0.000 1.093 82 V HN 1.126 nan 8.190 nan 0.000 0.434 83 T N 6.229 120.914 114.554 0.218 0.000 2.743 83 T HA 0.625 4.975 4.350 -0.001 0.000 0.293 83 T C -1.420 173.436 174.700 0.260 0.000 0.945 83 T CA 0.180 62.427 62.100 0.245 0.000 1.030 83 T CB 0.257 69.259 68.868 0.224 0.000 0.912 83 T HN 0.800 nan 8.240 nan 0.000 0.483 84 Y N 3.102 123.458 120.300 0.092 0.000 2.282 84 Y HA 0.289 4.839 4.550 -0.001 0.000 0.317 84 Y C -0.356 175.596 175.900 0.088 0.000 1.236 84 Y CA -1.141 56.977 58.100 0.030 0.000 1.134 84 Y CB 0.956 39.383 38.460 -0.054 0.000 1.267 84 Y HN 0.652 nan 8.280 nan 0.000 0.410 85 D N 3.917 124.033 120.400 -0.472 0.000 2.692 85 D HA 0.029 4.668 4.640 -0.001 0.000 0.233 85 D C 0.321 176.667 176.300 0.076 0.000 1.172 85 D CA 2.855 56.707 54.000 -0.247 0.000 0.636 85 D CB -0.929 39.652 40.800 -0.365 0.000 1.028 85 D HN 1.604 nan 8.370 nan 0.000 0.419 86 G N -0.851 108.002 108.800 0.089 0.000 2.352 86 G HA2 0.104 4.064 3.960 -0.001 0.000 0.324 86 G HA3 0.104 4.064 3.960 -0.001 0.000 0.324 86 G C -1.095 173.944 174.900 0.231 0.000 1.249 86 G CA -0.448 44.745 45.100 0.156 0.000 1.053 86 G HN 0.596 nan 8.290 nan 0.000 0.492 87 F N 2.743 122.729 119.950 0.061 0.000 2.427 87 F HA 0.706 5.232 4.527 -0.001 0.000 0.346 87 F C -0.138 175.695 175.800 0.055 0.000 1.120 87 F CA -1.277 56.760 58.000 0.062 0.000 1.033 87 F CB 1.129 40.150 39.000 0.035 0.000 1.126 87 F HN 0.496 nan 8.300 nan 0.000 0.462 88 N N 3.251 121.603 118.700 -0.581 0.000 2.272 88 N HA 0.463 5.202 4.740 -0.001 0.000 0.305 88 N C -1.163 174.000 175.510 -0.579 0.000 1.103 88 N CA -0.492 52.298 53.050 -0.434 0.000 0.791 88 N CB 2.265 40.727 38.487 -0.042 0.000 1.356 88 N HN 0.626 nan 8.380 nan 0.000 0.486 89 T N -1.509 112.845 114.554 -0.333 0.000 2.893 89 T HA 0.810 5.159 4.350 -0.001 0.000 0.291 89 T C -0.636 174.082 174.700 0.031 0.000 1.028 89 T CA -0.756 61.215 62.100 -0.216 0.000 0.995 89 T CB 1.100 69.860 68.868 -0.180 0.000 1.051 89 T HN 0.461 nan 8.240 nan 0.000 0.470 90 F N -1.007 118.935 119.950 -0.014 0.000 2.668 90 F HA 0.848 5.375 4.527 -0.001 0.000 0.309 90 F C -0.613 175.245 175.800 0.097 0.000 1.117 90 F CA -0.948 57.073 58.000 0.035 0.000 0.951 90 F CB 1.368 40.374 39.000 0.010 0.000 1.323 90 F HN 0.930 nan 8.300 nan 0.000 0.451 91 T N -0.945 113.807 114.554 0.330 0.000 2.864 91 T HA 0.754 5.103 4.350 -0.001 0.000 0.289 91 T C -1.116 173.729 174.700 0.241 0.000 1.082 91 T CA -0.848 61.365 62.100 0.188 0.000 1.009 91 T CB 2.024 70.934 68.868 0.069 0.000 1.234 91 T HN 0.770 nan 8.240 nan 0.000 0.526 92 I N 2.027 122.638 120.570 0.069 0.000 2.502 92 I HA 0.296 4.465 4.170 -0.001 0.000 0.276 92 I C -2.067 174.023 176.117 -0.046 0.000 1.057 92 I CA -2.567 58.745 61.300 0.020 0.000 1.163 92 I CB 2.160 40.127 38.000 -0.054 0.000 1.288 92 I HN 0.461 nan 8.210 nan 0.000 0.479 93 P HA -0.121 nan 4.420 nan 0.000 0.219 93 P C -0.023 177.300 177.300 0.038 0.000 1.146 93 P CA 1.253 64.370 63.100 0.029 0.000 0.808 93 P CB 0.192 31.938 31.700 0.076 0.000 0.779 94 K N -2.386 118.060 120.400 0.077 0.000 2.569 94 K HA 0.575 4.895 4.320 -0.001 0.000 0.259 94 K C -1.593 175.047 176.600 0.067 0.000 0.932 94 K CA -0.455 55.900 56.287 0.114 0.000 0.833 94 K CB 1.252 33.904 32.500 0.253 0.000 1.340 94 K HN -0.256 nan 8.250 nan 0.000 0.429 95 T N 1.116 115.544 114.554 -0.210 0.000 2.886 95 T HA 0.336 4.686 4.350 -0.001 0.000 0.330 95 T C -1.325 172.869 174.700 -0.842 0.000 1.488 95 T CA -0.384 61.296 62.100 -0.700 0.000 1.054 95 T CB 0.817 69.421 68.868 -0.440 0.000 1.348 95 T HN 0.662 nan 8.240 nan 0.000 0.489 96 D N 1.717 121.501 120.400 -1.027 0.000 2.440 96 D HA 0.136 4.776 4.640 -0.001 0.000 0.216 96 D C 0.743 176.946 176.300 -0.162 0.000 1.150 96 D CA -0.126 53.592 54.000 -0.471 0.000 0.832 96 D CB -0.337 40.349 40.800 -0.189 0.000 0.992 96 D HN 0.667 nan 8.370 nan 0.000 0.502 97 Y N 0.306 120.585 120.300 -0.035 0.000 2.902 97 Y HA -0.340 4.210 4.550 -0.000 0.000 0.486 97 Y C 1.196 177.150 175.900 0.090 0.000 1.163 97 Y CA 1.628 59.801 58.100 0.122 0.000 2.765 97 Y CB -1.661 36.828 38.460 0.048 0.000 0.870 97 Y HN 0.185 nan 8.280 nan 0.000 0.536 98 D N -0.503 120.003 120.400 0.178 0.000 2.350 98 D HA 0.084 4.723 4.640 -0.001 0.000 0.213 98 D C 1.534 177.844 176.300 0.018 0.000 1.031 98 D CA 0.963 54.992 54.000 0.047 0.000 0.861 98 D CB 0.049 40.880 40.800 0.052 0.000 0.926 98 D HN 0.733 nan 8.370 nan 0.000 0.520 99 N N -0.884 117.874 118.700 0.098 0.000 2.575 99 N HA -0.032 4.708 4.740 -0.001 0.000 0.258 99 N C -0.484 175.253 175.510 0.377 0.000 1.019 99 N CA -0.051 53.104 53.050 0.176 0.000 0.909 99 N CB 0.953 39.577 38.487 0.229 0.000 1.728 99 N HN 0.003 nan 8.380 nan 0.000 0.604 100 F N 1.242 121.395 119.950 0.338 0.000 2.603 100 F HA 0.764 5.291 4.527 -0.001 0.000 0.317 100 F C -1.493 174.479 175.800 0.288 0.000 1.066 100 F CA -0.959 57.252 58.000 0.351 0.000 0.941 100 F CB 1.404 40.500 39.000 0.161 0.000 1.291 100 F HN -0.175 nan 8.300 nan 0.000 0.472 101 L N 3.651 125.000 121.223 0.210 0.000 2.493 101 L HA 0.589 4.929 4.340 -0.001 0.000 0.265 101 L C -1.816 175.155 176.870 0.168 0.000 0.954 101 L CA -0.704 54.069 54.840 -0.113 0.000 0.844 101 L CB 2.076 43.665 42.059 -0.784 0.000 1.302 101 L HN 0.868 nan 8.230 nan 0.000 0.405 102 M N 4.614 124.340 119.600 0.210 0.000 2.227 102 M HA 0.677 5.157 4.480 -0.001 0.000 0.335 102 M C -0.427 176.000 176.300 0.210 0.000 1.053 102 M CA -0.429 55.020 55.300 0.249 0.000 0.973 102 M CB 1.943 34.756 32.600 0.355 0.000 1.623 102 M HN 0.667 nan 8.290 nan 0.000 0.434 103 A N 2.104 125.081 122.820 0.261 0.000 2.355 103 A HA 0.688 5.007 4.320 -0.001 0.000 0.324 103 A C -1.472 176.243 177.584 0.218 0.000 1.117 103 A CA -0.555 51.607 52.037 0.209 0.000 0.785 103 A CB 1.068 20.153 19.000 0.141 0.000 1.254 103 A HN 0.891 nan 8.150 nan 0.000 0.453 104 H N 2.386 121.513 119.070 0.095 0.000 2.658 104 H HA 0.630 5.186 4.556 -0.000 0.000 0.337 104 H C -2.146 173.229 175.328 0.078 0.000 1.009 104 H CA -0.361 55.697 56.048 0.017 0.000 1.231 104 H CB 1.277 30.988 29.762 -0.086 0.000 1.508 104 H HN 0.665 nan 8.280 nan 0.000 0.517 105 L N 6.427 127.405 121.223 -0.407 0.000 2.381 105 L HA 0.572 4.912 4.340 -0.001 0.000 0.268 105 L C -1.303 175.310 176.870 -0.429 0.000 0.997 105 L CA -0.820 53.884 54.840 -0.226 0.000 0.818 105 L CB 1.751 43.752 42.059 -0.097 0.000 1.310 105 L HN 0.592 nan 8.230 nan 0.000 0.416 106 I N 4.446 124.845 120.570 -0.284 0.000 2.436 106 I HA 0.390 4.560 4.170 -0.001 0.000 0.289 106 I C -0.713 175.173 176.117 -0.386 0.000 1.010 106 I CA -0.494 60.611 61.300 -0.325 0.000 1.098 106 I CB 1.733 39.652 38.000 -0.134 0.000 1.266 106 I HN 0.584 nan 8.210 nan 0.000 0.434 107 N N 5.976 124.293 118.700 -0.639 0.000 2.361 107 N HA 0.416 5.155 4.740 -0.001 0.000 0.302 107 N C -1.265 174.049 175.510 -0.326 0.000 1.074 107 N CA -0.370 52.340 53.050 -0.566 0.000 0.850 107 N CB 2.097 39.947 38.487 -1.062 0.000 1.228 107 N HN 0.620 nan 8.380 nan 0.000 0.491 108 E N 1.796 121.944 120.200 -0.087 0.000 2.246 108 E HA 0.319 4.669 4.350 -0.001 0.000 0.266 108 E C -1.156 175.496 176.600 0.087 0.000 0.880 108 E CA -0.708 55.710 56.400 0.030 0.000 0.762 108 E CB 2.568 32.340 29.700 0.119 0.000 1.180 108 E HN 0.420 nan 8.360 nan 0.000 0.416 109 K N 2.785 123.233 120.400 0.081 0.000 2.550 109 K HA 0.130 4.450 4.320 -0.001 0.000 0.252 109 K C -1.261 175.381 176.600 0.071 0.000 0.943 109 K CA -0.538 55.804 56.287 0.092 0.000 0.806 109 K CB 1.160 33.729 32.500 0.115 0.000 1.289 109 K HN 0.409 nan 8.250 nan 0.000 0.435 110 D N 3.145 123.579 120.400 0.057 0.000 2.706 110 D HA -0.213 4.426 4.640 -0.001 0.000 0.230 110 D C 0.767 177.089 176.300 0.038 0.000 1.184 110 D CA 2.154 56.178 54.000 0.041 0.000 0.628 110 D CB -1.076 39.747 40.800 0.038 0.000 1.019 110 D HN 1.074 nan 8.370 nan 0.000 0.415 111 G N -1.119 107.704 108.800 0.038 0.000 2.205 111 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.261 111 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.261 111 G C 0.125 175.049 174.900 0.039 0.000 0.980 111 G CA 0.539 45.659 45.100 0.033 0.000 0.632 111 G HN 0.435 nan 8.290 nan 0.000 0.533 112 E N 0.244 120.474 120.200 0.051 0.000 2.212 112 E HA 0.669 5.019 4.350 -0.001 0.000 0.270 112 E C -0.259 176.382 176.600 0.068 0.000 0.956 112 E CA -0.035 56.402 56.400 0.061 0.000 0.825 112 E CB 1.941 31.683 29.700 0.071 0.000 1.167 112 E HN 0.186 nan 8.360 nan 0.000 0.400 113 T N 1.189 115.783 114.554 0.066 0.000 2.906 113 T HA 0.728 5.078 4.350 -0.001 0.000 0.295 113 T C -1.590 173.166 174.700 0.093 0.000 1.061 113 T CA -0.671 61.443 62.100 0.022 0.000 1.000 113 T CB 0.511 69.374 68.868 -0.008 0.000 1.103 113 T HN 0.402 nan 8.240 nan 0.000 0.486 114 F N 0.670 120.562 119.950 -0.097 0.000 2.693 114 F HA 0.690 5.217 4.527 -0.001 0.000 0.309 114 F C -1.440 174.263 175.800 -0.162 0.000 1.129 114 F CA -1.129 56.797 58.000 -0.124 0.000 0.948 114 F CB 1.219 40.121 39.000 -0.163 0.000 1.315 114 F HN 0.508 nan 8.300 nan 0.000 0.447 115 Q N 2.298 122.127 119.800 0.049 0.000 2.245 115 Q HA 0.687 5.027 4.340 -0.001 0.000 0.256 115 Q C -1.708 174.296 176.000 0.007 0.000 0.942 115 Q CA -1.161 54.565 55.803 -0.127 0.000 0.896 115 Q CB 2.755 31.459 28.738 -0.057 0.000 1.272 115 Q HN 0.736 nan 8.270 nan 0.000 0.442 116 L N 2.449 123.572 121.223 -0.168 0.000 2.381 116 L HA 0.581 4.921 4.340 -0.001 0.000 0.274 116 L C -1.540 175.276 176.870 -0.091 0.000 0.988 116 L CA -0.152 54.674 54.840 -0.023 0.000 0.824 116 L CB 1.677 43.757 42.059 0.035 0.000 1.263 116 L HN 0.675 nan 8.230 nan 0.000 0.410 117 M N 3.752 123.362 119.600 0.016 0.000 2.464 117 M HA 0.767 5.247 4.480 -0.001 0.000 0.308 117 M C -0.156 176.299 176.300 0.257 0.000 1.127 117 M CA -0.583 54.786 55.300 0.114 0.000 0.913 117 M CB 2.328 34.959 32.600 0.052 0.000 1.689 117 M HN 0.779 nan 8.290 nan 0.000 0.445 118 G N 1.904 110.825 108.800 0.203 0.000 2.620 118 G HA2 0.712 4.672 3.960 -0.001 0.000 0.301 118 G HA3 0.712 4.672 3.960 -0.001 0.000 0.301 118 G C -2.444 172.001 174.900 -0.758 0.000 1.347 118 G CA -0.518 44.392 45.100 -0.316 0.000 0.971 118 G HN 0.565 nan 8.290 nan 0.000 0.488 119 L N 1.249 121.644 121.223 -1.379 0.000 2.305 119 L HA 0.843 5.183 4.340 -0.001 0.000 0.284 119 L C -1.542 174.776 176.870 -0.919 0.000 1.013 119 L CA -1.011 53.166 54.840 -1.105 0.000 0.819 119 L CB 0.667 41.933 42.059 -1.322 0.000 1.227 119 L HN 0.360 nan 8.230 nan 0.000 0.417 120 F N 2.923 122.798 119.950 -0.124 0.000 2.546 120 F HA 0.858 5.384 4.527 -0.001 0.000 0.320 120 F C 0.811 176.800 175.800 0.316 0.000 1.076 120 F CA -0.536 57.492 58.000 0.046 0.000 0.928 120 F CB 2.263 41.207 39.000 -0.094 0.000 1.189 120 F HN 0.584 nan 8.300 nan 0.000 0.465 121 G N 0.968 110.140 108.800 0.621 0.000 2.533 121 G HA2 0.424 4.383 3.960 -0.001 0.000 0.304 121 G HA3 0.424 4.383 3.960 -0.001 0.000 0.304 121 G C 0.090 175.282 174.900 0.485 0.000 1.263 121 G CA -0.701 44.736 45.100 0.562 0.000 0.964 121 G HN 0.441 nan 8.290 nan 0.000 0.479 122 R N -0.150 120.426 120.500 0.127 0.000 2.148 122 R HA 0.055 4.395 4.340 -0.001 0.000 0.223 122 R C 0.645 177.002 176.300 0.095 0.000 1.088 122 R CA 0.795 56.786 56.100 -0.181 0.000 0.985 122 R CB -0.039 30.078 30.300 -0.306 0.000 0.880 122 R HN 0.692 nan 8.270 nan 0.000 0.451 123 E N -0.568 119.696 120.200 0.108 0.000 2.243 123 E HA 0.197 4.547 4.350 -0.001 0.000 0.260 123 E C -2.048 174.445 176.600 -0.178 0.000 0.985 123 E CA -2.066 54.324 56.400 -0.017 0.000 0.858 123 E CB 1.027 30.712 29.700 -0.024 0.000 1.210 123 E HN -0.194 nan 8.360 nan 0.000 0.411 124 P HA -0.011 nan 4.420 nan 0.000 0.239 124 P C -0.768 176.460 177.300 -0.119 0.000 1.184 124 P CA 1.023 63.839 63.100 -0.473 0.000 0.760 124 P CB 0.281 31.717 31.700 -0.441 0.000 0.884 125 D N -1.852 118.514 120.400 -0.056 0.000 2.599 125 D HA 0.483 5.123 4.640 -0.001 0.000 0.252 125 D C -1.366 174.947 176.300 0.022 0.000 1.232 125 D CA -0.508 53.489 54.000 -0.006 0.000 0.819 125 D CB 1.151 41.943 40.800 -0.014 0.000 1.401 125 D HN -0.244 nan 8.370 nan 0.000 0.429 126 L N 0.487 121.724 121.223 0.024 0.000 2.359 126 L HA 0.521 4.860 4.340 -0.001 0.000 0.256 126 L C 0.339 177.218 176.870 0.016 0.000 1.026 126 L CA -0.991 53.871 54.840 0.037 0.000 0.828 126 L CB 2.024 44.112 42.059 0.049 0.000 1.406 126 L HN 0.526 nan 8.230 nan 0.000 0.413 127 S N -0.586 115.124 115.700 0.017 0.000 2.589 127 S HA 0.105 4.575 4.470 -0.001 0.000 0.265 127 S C 1.004 175.601 174.600 -0.006 0.000 1.342 127 S CA -0.212 57.992 58.200 0.006 0.000 1.005 127 S CB 1.262 64.467 63.200 0.009 0.000 0.909 127 S HN 0.597 nan 8.310 nan 0.000 0.555 128 S N 1.725 117.423 115.700 -0.003 0.000 2.365 128 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 128 S C 1.797 176.391 174.600 -0.011 0.000 1.039 128 S CA 1.537 59.735 58.200 -0.004 0.000 1.033 128 S CB -0.806 62.393 63.200 -0.001 0.000 0.887 128 S HN 0.951 nan 8.310 nan 0.000 0.447 129 D N 1.698 122.088 120.400 -0.017 0.000 2.104 129 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 129 D C 1.883 178.147 176.300 -0.059 0.000 0.994 129 D CA 1.103 55.086 54.000 -0.029 0.000 0.830 129 D CB -0.615 40.170 40.800 -0.025 0.000 0.959 129 D HN 0.445 nan 8.370 nan 0.000 0.452 130 I N 0.703 121.220 120.570 -0.088 0.000 2.315 130 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 130 I C 2.581 178.642 176.117 -0.092 0.000 1.117 130 I CA 0.916 62.109 61.300 -0.178 0.000 1.404 130 I CB -0.212 37.647 38.000 -0.235 0.000 1.071 130 I HN -0.100 nan 8.210 nan 0.000 0.419 131 K N 0.467 120.846 120.400 -0.035 0.000 2.097 131 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 131 K C 2.066 178.715 176.600 0.081 0.000 1.049 131 K CA 1.483 57.786 56.287 0.028 0.000 0.933 131 K CB -0.086 32.423 32.500 0.015 0.000 0.717 131 K HN 0.134 nan 8.250 nan 0.000 0.442 132 E N 1.192 121.409 120.200 0.028 0.000 2.112 132 E HA -0.078 4.271 4.350 -0.001 0.000 0.190 132 E C 1.754 178.360 176.600 0.010 0.000 0.979 132 E CA 1.119 57.530 56.400 0.019 0.000 0.814 132 E CB 0.115 29.816 29.700 0.001 0.000 0.762 132 E HN 0.109 nan 8.360 nan 0.000 0.460 133 R N -0.785 119.710 120.500 -0.008 0.000 2.105 133 R HA -0.132 4.208 4.340 -0.001 0.000 0.239 133 R C 2.207 178.524 176.300 0.028 0.000 1.135 133 R CA 1.442 57.529 56.100 -0.022 0.000 0.967 133 R CB -0.498 29.749 30.300 -0.088 0.000 0.861 133 R HN 0.260 nan 8.270 nan 0.000 0.442 134 F N 1.219 121.114 119.950 -0.093 0.000 2.146 134 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 134 F C 2.231 178.011 175.800 -0.033 0.000 1.096 134 F CA 1.221 59.183 58.000 -0.063 0.000 1.275 134 F CB -0.402 38.552 39.000 -0.077 0.000 1.008 134 F HN -0.042 nan 8.300 nan 0.000 0.480 135 A N 0.061 122.845 122.820 -0.061 0.000 1.978 135 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 135 A C 2.136 179.628 177.584 -0.153 0.000 1.170 135 A CA 1.605 53.550 52.037 -0.153 0.000 0.636 135 A CB -0.676 18.303 19.000 -0.035 0.000 0.810 135 A HN 0.508 nan 8.150 nan 0.000 0.448 136 Q N -1.012 118.732 119.800 -0.094 0.000 2.079 136 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 136 Q C 2.103 178.058 176.000 -0.075 0.000 0.974 136 Q CA 1.360 57.122 55.803 -0.067 0.000 0.840 136 Q CB -0.577 28.139 28.738 -0.038 0.000 0.898 136 Q HN 0.609 nan 8.270 nan 0.000 0.430 137 L N 0.235 121.399 121.223 -0.099 0.000 2.093 137 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 137 L C 2.285 179.134 176.870 -0.035 0.000 1.085 137 L CA 1.469 56.286 54.840 -0.039 0.000 0.755 137 L CB -0.636 41.406 42.059 -0.028 0.000 0.904 137 L HN 0.161 nan 8.230 nan 0.000 0.435 138 C N -0.288 118.848 119.300 -0.274 0.000 2.413 138 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 138 C C 2.706 177.665 174.990 -0.051 0.000 1.236 138 C CA 1.163 60.042 59.018 -0.231 0.000 1.735 138 C CB -0.934 26.567 27.740 -0.398 0.000 2.031 138 C HN 0.686 nan 8.230 nan 0.000 0.474 139 E N 1.060 121.216 120.200 -0.073 0.000 2.085 139 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 139 E C 1.878 178.460 176.600 -0.030 0.000 0.994 139 E CA 1.499 57.874 56.400 -0.042 0.000 0.801 139 E CB -0.208 29.463 29.700 -0.048 0.000 0.743 139 E HN 0.658 nan 8.360 nan 0.000 0.453 140 E N -0.648 119.531 120.200 -0.035 0.000 2.267 140 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 140 E C 1.580 178.051 176.600 -0.215 0.000 0.998 140 E CA 0.808 57.143 56.400 -0.109 0.000 0.830 140 E CB -0.086 29.544 29.700 -0.118 0.000 0.751 140 E HN 0.485 nan 8.360 nan 0.000 0.491 141 H N -1.160 117.878 119.070 -0.053 0.000 2.551 141 H HA 0.155 4.710 4.556 -0.000 0.000 0.271 141 H C 1.152 176.473 175.328 -0.012 0.000 0.984 141 H CA 0.652 56.686 56.048 -0.022 0.000 1.164 141 H CB 1.156 30.927 29.762 0.015 0.000 1.437 141 H HN 0.317 nan 8.280 nan 0.000 0.550 142 G N 1.632 110.456 108.800 0.040 0.000 2.136 142 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 142 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 142 G C 0.153 175.066 174.900 0.022 0.000 0.989 142 G CA -0.021 45.092 45.100 0.021 0.000 0.682 142 G HN 0.320 nan 8.290 nan 0.000 0.522 143 I N 1.321 121.903 120.570 0.019 0.000 2.312 143 I HA 0.420 4.590 4.170 -0.001 0.000 0.290 143 I C 0.917 177.017 176.117 -0.029 0.000 1.008 143 I CA -0.796 60.500 61.300 -0.007 0.000 1.226 143 I CB 1.047 39.033 38.000 -0.023 0.000 1.371 143 I HN -0.032 nan 8.210 nan 0.000 0.468 144 L N 6.034 127.244 121.223 -0.022 0.000 2.439 144 L HA 0.379 4.719 4.340 -0.001 0.000 0.259 144 L C 1.639 178.494 176.870 -0.025 0.000 1.129 144 L CA -0.550 54.275 54.840 -0.025 0.000 0.803 144 L CB 0.610 42.659 42.059 -0.017 0.000 1.161 144 L HN 0.574 nan 8.230 nan 0.000 0.462 145 R N 0.526 121.012 120.500 -0.022 0.000 2.139 145 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 145 R C 1.820 178.116 176.300 -0.007 0.000 1.145 145 R CA 1.867 57.959 56.100 -0.014 0.000 0.976 145 R CB -0.229 30.065 30.300 -0.010 0.000 0.866 145 R HN 0.713 nan 8.270 nan 0.000 0.449 146 E N 0.056 120.251 120.200 -0.008 0.000 2.338 146 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 146 E C 0.646 177.242 176.600 -0.007 0.000 1.007 146 E CA 0.982 57.379 56.400 -0.006 0.000 0.849 146 E CB -0.198 29.498 29.700 -0.007 0.000 0.774 146 E HN 0.444 nan 8.360 nan 0.000 0.506 147 N N 0.522 119.215 118.700 -0.010 0.000 2.251 147 N HA 0.222 4.961 4.740 -0.001 0.000 0.217 147 N C -0.637 174.871 175.510 -0.003 0.000 1.124 147 N CA -0.147 52.895 53.050 -0.013 0.000 0.843 147 N CB 0.521 38.997 38.487 -0.018 0.000 1.024 147 N HN 0.129 nan 8.380 nan 0.000 0.501 148 I N 1.948 122.523 120.570 0.008 0.000 2.382 148 I HA 0.368 4.538 4.170 -0.001 0.000 0.286 148 I C -0.648 175.492 176.117 0.039 0.000 1.002 148 I CA -0.508 60.815 61.300 0.038 0.000 1.135 148 I CB 1.673 39.698 38.000 0.041 0.000 1.288 148 I HN -0.159 nan 8.210 nan 0.000 0.448 149 I N 5.116 125.708 120.570 0.037 0.000 2.355 149 I HA 0.222 4.392 4.170 -0.001 0.000 0.288 149 I C -0.205 175.919 176.117 0.011 0.000 0.999 149 I CA -0.558 60.754 61.300 0.020 0.000 1.163 149 I CB 1.627 39.630 38.000 0.005 0.000 1.316 149 I HN 0.499 nan 8.210 nan 0.000 0.454 150 D N 7.449 127.859 120.400 0.018 0.000 2.325 150 D HA 0.188 4.828 4.640 -0.001 0.000 0.251 150 D C 0.268 176.584 176.300 0.027 0.000 1.196 150 D CA 0.106 54.112 54.000 0.009 0.000 0.866 150 D CB 1.265 42.075 40.800 0.017 0.000 1.101 150 D HN 0.504 nan 8.370 nan 0.000 0.476 151 L N 3.086 124.324 121.223 0.026 0.000 2.857 151 L HA 0.004 4.344 4.340 -0.001 0.000 0.249 151 L C 2.194 179.163 176.870 0.164 0.000 1.172 151 L CA -0.127 54.782 54.840 0.116 0.000 0.980 151 L CB 0.160 42.275 42.059 0.094 0.000 1.299 151 L HN 0.330 nan 8.230 nan 0.000 0.535 152 S N 0.095 115.846 115.700 0.085 0.000 2.442 152 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 152 S C 1.579 176.223 174.600 0.074 0.000 1.007 152 S CA 1.274 59.521 58.200 0.078 0.000 0.965 152 S CB -0.413 62.805 63.200 0.031 0.000 0.773 152 S HN 0.662 nan 8.310 nan 0.000 0.504 153 N N 1.691 120.435 118.700 0.072 0.000 2.353 153 N HA 0.210 4.950 4.740 -0.001 0.000 0.185 153 N C 0.972 176.518 175.510 0.059 0.000 1.098 153 N CA 0.768 53.849 53.050 0.051 0.000 0.872 153 N CB 0.014 38.526 38.487 0.041 0.000 0.970 153 N HN 0.566 nan 8.380 nan 0.000 0.467 154 A N 0.950 123.835 122.820 0.108 0.000 2.571 154 A HA 0.112 4.432 4.320 -0.001 0.000 0.274 154 A C 1.090 178.658 177.584 -0.026 0.000 1.196 154 A CA -0.555 51.528 52.037 0.077 0.000 0.957 154 A CB -0.730 18.362 19.000 0.153 0.000 1.150 154 A HN 0.552 nan 8.150 nan 0.000 0.539 155 N N -0.467 118.289 118.700 0.093 0.000 2.398 155 N HA 0.044 4.784 4.740 -0.001 0.000 0.188 155 N C 0.279 175.814 175.510 0.041 0.000 1.122 155 N CA -0.315 52.785 53.050 0.084 0.000 0.866 155 N CB 0.225 38.975 38.487 0.440 0.000 0.970 155 N HN 0.325 nan 8.380 nan 0.000 0.462 156 R N -0.016 120.472 120.500 -0.020 0.000 2.643 156 R HA 0.514 4.854 4.340 -0.001 0.000 0.272 156 R C -0.654 175.587 176.300 -0.099 0.000 0.995 156 R CA -0.714 55.383 56.100 -0.004 0.000 1.032 156 R CB 1.669 31.968 30.300 -0.002 0.000 1.126 156 R HN 0.076 nan 8.270 nan 0.000 0.505 157 c N 0.000 118.527 118.600 -0.122 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.218 56.329 -0.186 0.000 1.963 157 c CB 0.000 42.326 42.510 -0.307 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568