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 1znp_1_G DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSPGD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.309 174.600 -0.484 0.000 1.055 6 S CA 0.000 58.058 58.200 -0.236 0.000 1.107 6 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 7 A N 2.168 124.578 122.820 -0.683 0.000 1.958 7 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 7 A C 2.135 179.450 177.584 -0.447 0.000 1.178 7 A CA 2.106 53.660 52.037 -0.805 0.000 0.642 7 A CB -0.750 17.975 19.000 -0.458 0.000 0.816 7 A HN 0.638 nan 8.150 nan 0.000 0.453 8 Q N -0.921 118.699 119.800 -0.300 0.000 2.049 8 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 8 Q C 2.519 178.379 176.000 -0.234 0.000 0.971 8 Q CA 1.219 56.877 55.803 -0.241 0.000 0.833 8 Q CB -0.407 28.228 28.738 -0.170 0.000 0.896 8 Q HN 0.671 nan 8.270 nan 0.000 0.434 9 A N 1.257 123.949 122.820 -0.214 0.000 1.892 9 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 9 A C 2.067 179.531 177.584 -0.200 0.000 1.188 9 A CA 1.499 53.427 52.037 -0.181 0.000 0.631 9 A CB -0.886 18.020 19.000 -0.157 0.000 0.822 9 A HN 0.355 nan 8.150 nan 0.000 0.447 10 I N 0.041 120.460 120.570 -0.252 0.000 2.423 10 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 10 I C 2.036 178.022 176.117 -0.219 0.000 1.151 10 I CA 0.743 61.898 61.300 -0.243 0.000 1.421 10 I CB -0.302 37.520 38.000 -0.297 0.000 1.079 10 I HN 0.302 nan 8.210 nan 0.000 0.431 11 I N 0.491 120.918 120.570 -0.239 0.000 2.202 11 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 11 I C 2.649 178.651 176.117 -0.191 0.000 1.091 11 I CA 1.452 62.610 61.300 -0.238 0.000 1.368 11 I CB -1.180 36.607 38.000 -0.356 0.000 1.058 11 I HN 0.278 nan 8.210 nan 0.000 0.410 12 R N 1.206 121.597 120.500 -0.181 0.000 2.064 12 R HA -0.222 4.118 4.340 -0.000 0.000 0.228 12 R C 2.319 178.536 176.300 -0.138 0.000 1.144 12 R CA 1.818 57.831 56.100 -0.145 0.000 0.932 12 R CB -0.277 29.946 30.300 -0.128 0.000 0.833 12 R HN 0.114 nan 8.270 nan 0.000 0.429 13 E N 0.482 120.598 120.200 -0.141 0.000 2.136 13 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 13 E C 1.657 178.167 176.600 -0.150 0.000 1.019 13 E CA 1.776 58.096 56.400 -0.134 0.000 0.819 13 E CB -0.185 29.433 29.700 -0.136 0.000 0.739 13 E HN 0.483 nan 8.360 nan 0.000 0.458 14 L N -1.386 119.730 121.223 -0.178 0.000 2.567 14 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 14 L C 1.147 177.871 176.870 -0.243 0.000 1.119 14 L CA 0.174 54.895 54.840 -0.198 0.000 0.871 14 L CB -0.052 41.864 42.059 -0.237 0.000 1.036 14 L HN 0.379 nan 8.230 nan 0.000 0.459 15 G N 1.809 110.491 108.800 -0.197 0.000 2.333 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.296 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.296 15 G C 0.005 174.824 174.900 -0.134 0.000 1.059 15 G CA -0.112 44.876 45.100 -0.188 0.000 1.050 15 G HN 0.228 nan 8.290 nan 0.000 0.508 16 L N -0.212 120.982 121.223 -0.047 0.000 2.371 16 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 16 L C 0.528 177.489 176.870 0.151 0.000 1.124 16 L CA -0.524 54.376 54.840 0.099 0.000 0.816 16 L CB 0.729 42.877 42.059 0.149 0.000 1.129 16 L HN 0.169 nan 8.230 nan 0.000 0.448 17 E N 2.186 122.519 120.200 0.222 0.000 2.263 17 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 17 E C -2.450 174.433 176.600 0.472 0.000 0.923 17 E CA -2.276 54.286 56.400 0.269 0.000 0.802 17 E CB 1.558 31.329 29.700 0.119 0.000 1.228 17 E HN 0.242 nan 8.360 nan 0.000 0.417 18 P HA -0.019 nan 4.420 nan 0.000 0.265 18 P C -0.418 177.049 177.300 0.280 0.000 1.193 18 P CA 0.471 63.705 63.100 0.222 0.000 0.765 18 P CB 0.338 32.128 31.700 0.150 0.000 0.823 19 H N 5.153 124.288 119.070 0.107 0.000 2.458 19 H HA 0.232 4.788 4.556 -0.000 0.000 0.330 19 H C -1.666 173.652 175.328 -0.018 0.000 1.111 19 H CA -2.222 53.869 56.048 0.072 0.000 1.245 19 H CB 1.247 31.014 29.762 0.007 0.000 1.456 19 H HN 0.233 nan 8.280 nan 0.000 0.488 20 P HA -0.188 nan 4.420 nan 0.000 0.218 20 P C 0.756 178.246 177.300 0.316 0.000 1.146 20 P CA 1.725 64.912 63.100 0.145 0.000 0.820 20 P CB 0.212 31.910 31.700 -0.003 0.000 0.778 21 E N -1.492 118.971 120.200 0.438 0.000 2.472 21 E HA 0.318 4.668 4.350 -0.000 0.000 0.196 21 E C 0.806 177.371 176.600 -0.058 0.000 1.033 21 E CA 0.259 56.759 56.400 0.167 0.000 0.886 21 E CB -0.025 29.614 29.700 -0.103 0.000 0.944 21 E HN 0.098 nan 8.360 nan 0.000 0.492 22 G N -0.231 108.548 108.800 -0.035 0.000 2.381 22 G HA2 0.287 4.247 3.960 -0.000 0.000 0.672 22 G HA3 0.287 4.247 3.960 -0.000 0.000 0.672 22 G C 0.297 175.107 174.900 -0.150 0.000 1.324 22 G CA -0.484 44.498 45.100 -0.197 0.000 0.975 22 G HN 0.866 nan 8.290 nan 0.000 0.593 23 G N -1.491 107.098 108.800 -0.352 0.000 2.806 23 G HA2 0.297 4.257 3.960 -0.000 0.000 0.236 23 G HA3 0.297 4.257 3.960 -0.000 0.000 0.236 23 G C -0.342 174.186 174.900 -0.621 0.000 1.387 23 G CA 0.424 45.248 45.100 -0.461 0.000 0.884 23 G HN 1.780 nan 8.290 nan 0.000 0.560 24 F N -0.016 119.941 119.950 0.012 0.000 2.551 24 F HA 0.765 5.292 4.527 0.000 0.000 0.316 24 F C 0.498 176.519 175.800 0.368 0.000 1.089 24 F CA -0.286 57.845 58.000 0.217 0.000 0.915 24 F CB 1.923 40.991 39.000 0.113 0.000 1.186 24 F HN 0.840 nan 8.300 nan 0.000 0.456 25 Y N -0.327 120.245 120.300 0.454 0.000 2.876 25 Y HA 0.847 5.397 4.550 0.000 0.000 0.317 25 Y C -1.665 174.492 175.900 0.429 0.000 1.369 25 Y CA -1.316 57.069 58.100 0.475 0.000 1.101 25 Y CB 2.029 40.838 38.460 0.581 0.000 1.346 25 Y HN 0.683 nan 8.280 nan 0.000 0.505 26 H N 0.309 119.343 119.070 -0.060 0.000 3.151 26 H HA 0.214 4.770 4.556 -0.000 0.000 0.333 26 H C -1.927 173.387 175.328 -0.023 0.000 1.093 26 H CA -0.607 55.305 56.048 -0.226 0.000 1.342 26 H CB 1.858 31.637 29.762 0.027 0.000 1.983 26 H HN 0.845 nan 8.280 nan 0.000 0.503 27 Q N 2.806 122.248 119.800 -0.596 0.000 2.294 27 Q HA 0.290 4.630 4.340 -0.000 0.000 0.257 27 Q C 0.219 176.051 176.000 -0.280 0.000 0.955 27 Q CA 0.374 56.028 55.803 -0.247 0.000 0.936 27 Q CB 0.958 29.606 28.738 -0.150 0.000 1.188 27 Q HN 0.844 nan 8.270 nan 0.000 0.420 28 T N 1.651 116.179 114.554 -0.043 0.000 3.015 28 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 28 T C -0.111 174.678 174.700 0.149 0.000 1.057 28 T CA -0.101 62.027 62.100 0.046 0.000 1.066 28 T CB 0.211 69.051 68.868 -0.046 0.000 0.959 28 T HN 0.434 nan 8.240 nan 0.000 0.488 29 F N 0.769 120.680 119.950 -0.066 0.000 2.688 29 F HA 0.649 5.176 4.527 0.000 0.000 0.308 29 F C -1.693 174.090 175.800 -0.029 0.000 1.117 29 F CA -1.432 56.541 58.000 -0.044 0.000 0.976 29 F CB 1.635 40.608 39.000 -0.045 0.000 1.291 29 F HN 0.022 nan 8.300 nan 0.000 0.439 30 R N 4.030 123.887 120.500 -1.072 0.000 2.512 30 R HA 0.259 4.599 4.340 -0.000 0.000 0.291 30 R C -1.776 173.773 176.300 -1.251 0.000 1.097 30 R CA -0.646 54.915 56.100 -0.897 0.000 0.940 30 R CB 1.206 31.264 30.300 -0.403 0.000 1.198 30 R HN 0.711 nan 8.270 nan 0.000 0.429 31 D N 3.393 123.122 120.400 -1.118 0.000 2.487 31 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 31 D C 0.627 176.748 176.300 -0.297 0.000 1.154 31 D CA 0.367 54.055 54.000 -0.519 0.000 0.876 31 D CB 1.163 41.924 40.800 -0.066 0.000 1.161 31 D HN 0.398 nan 8.370 nan 0.000 0.478 32 K N 1.900 122.210 120.400 -0.150 0.000 2.362 32 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 32 K C 0.580 177.104 176.600 -0.126 0.000 1.046 32 K CA 0.315 56.537 56.287 -0.109 0.000 0.952 32 K CB -0.024 32.459 32.500 -0.029 0.000 0.753 32 K HN 0.371 nan 8.250 nan 0.000 0.466 33 A N 0.099 122.831 122.820 -0.147 0.000 2.306 33 A HA 0.589 4.909 4.320 -0.000 0.000 0.330 33 A C 0.615 177.804 177.584 -0.658 0.000 1.146 33 A CA 0.159 52.036 52.037 -0.266 0.000 0.827 33 A CB 0.864 19.790 19.000 -0.122 0.000 1.178 33 A HN 0.324 nan 8.150 nan 0.000 0.490 34 G N 0.123 108.489 108.800 -0.723 0.000 2.270 34 G HA2 0.453 4.413 3.960 -0.000 0.000 0.224 34 G HA3 0.453 4.413 3.960 -0.000 0.000 0.224 34 G C 1.355 176.093 174.900 -0.270 0.000 1.079 34 G CA 0.506 45.154 45.100 -0.752 0.000 0.807 34 G HN 3.079 nan 8.290 nan 0.000 0.492 35 G N -0.601 108.092 108.800 -0.178 0.000 2.660 35 G HA2 0.127 4.087 3.960 -0.000 0.000 0.215 35 G HA3 0.127 4.087 3.960 -0.000 0.000 0.215 35 G C 0.354 175.188 174.900 -0.110 0.000 1.345 35 G CA 0.683 45.719 45.100 -0.106 0.000 0.877 35 G HN 1.225 nan 8.290 nan 0.000 0.549 36 E N -0.283 119.867 120.200 -0.084 0.000 2.299 36 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 36 E C 2.608 179.149 176.600 -0.098 0.000 0.998 36 E CA 1.182 57.531 56.400 -0.085 0.000 0.851 36 E CB -0.004 29.658 29.700 -0.065 0.000 0.795 36 E HN 0.481 nan 8.360 nan 0.000 0.492 37 R N -0.691 119.754 120.500 -0.092 0.000 2.210 37 R HA 0.248 4.588 4.340 -0.000 0.000 0.203 37 R C 0.726 176.959 176.300 -0.112 0.000 1.010 37 R CA 0.530 56.574 56.100 -0.093 0.000 1.008 37 R CB 0.271 30.534 30.300 -0.061 0.000 0.923 37 R HN 0.166 nan 8.270 nan 0.000 0.469 38 G N 0.043 108.764 108.800 -0.132 0.000 2.795 38 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.664 38 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.664 38 G C -0.161 174.691 174.900 -0.081 0.000 1.381 38 G CA -0.097 44.897 45.100 -0.176 0.000 0.853 38 G HN 0.468 nan 8.290 nan 0.000 0.545 39 H N 0.401 119.450 119.070 -0.035 0.000 2.428 39 H HA 0.316 4.872 4.556 -0.000 0.000 0.296 39 H C 1.808 177.146 175.328 0.015 0.000 1.062 39 H CA 1.543 57.594 56.048 0.005 0.000 1.350 39 H CB 0.204 29.988 29.762 0.037 0.000 1.403 39 H HN 1.019 nan 8.280 nan 0.000 0.533 40 S N -0.593 115.176 115.700 0.114 0.000 2.636 40 S HA 0.364 4.834 4.470 -0.000 0.000 0.266 40 S C -0.774 173.815 174.600 -0.017 0.000 1.147 40 S CA -0.487 57.767 58.200 0.089 0.000 0.815 40 S CB 2.241 65.545 63.200 0.174 0.000 1.119 40 S HN 0.217 nan 8.310 nan 0.000 0.470 41 T N -1.364 113.214 114.554 0.040 0.000 2.903 41 T HA 0.888 5.238 4.350 -0.000 0.000 0.299 41 T C -0.454 174.316 174.700 0.117 0.000 1.093 41 T CA -0.429 61.678 62.100 0.010 0.000 1.002 41 T CB 1.317 70.200 68.868 0.026 0.000 1.127 41 T HN 1.836 nan 8.240 nan 0.000 0.488 42 A N 2.063 124.975 122.820 0.153 0.000 2.374 42 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 42 A C -0.922 176.696 177.584 0.056 0.000 1.094 42 A CA -0.981 51.124 52.037 0.112 0.000 0.765 42 A CB 0.992 20.074 19.000 0.137 0.000 1.268 42 A HN 0.963 nan 8.150 nan 0.000 0.438 43 I N 0.204 120.792 120.570 0.029 0.000 2.841 43 I HA 0.275 4.445 4.170 -0.000 0.000 0.298 43 I C -1.524 174.686 176.117 0.155 0.000 1.304 43 I CA -0.363 60.998 61.300 0.103 0.000 1.019 43 I CB 2.408 40.510 38.000 0.170 0.000 1.282 43 I HN 0.761 nan 8.210 nan 0.000 0.432 44 Y N 3.636 124.111 120.300 0.293 0.000 2.323 44 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 44 Y C -0.971 175.162 175.900 0.388 0.000 1.092 44 Y CA -0.561 57.732 58.100 0.322 0.000 1.150 44 Y CB 1.737 40.357 38.460 0.267 0.000 1.200 44 Y HN 0.415 nan 8.280 nan 0.000 0.472 45 Y N 4.596 125.100 120.300 0.340 0.000 2.470 45 Y HA 0.594 5.144 4.550 -0.000 0.000 0.341 45 Y C -2.006 174.020 175.900 0.211 0.000 1.021 45 Y CA -1.457 56.771 58.100 0.214 0.000 1.025 45 Y CB 1.484 39.919 38.460 -0.040 0.000 1.266 45 Y HN 0.594 nan 8.280 nan 0.000 0.448 46 L N 6.480 127.530 121.223 -0.287 0.000 2.422 46 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 46 L C -2.043 174.677 176.870 -0.250 0.000 0.984 46 L CA -0.642 54.114 54.840 -0.140 0.000 0.819 46 L CB 1.894 44.003 42.059 0.084 0.000 1.330 46 L HN 0.720 nan 8.230 nan 0.000 0.410 47 L N 3.071 124.260 121.223 -0.057 0.000 2.371 47 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 47 L C -0.811 176.146 176.870 0.146 0.000 1.006 47 L CA -0.636 54.207 54.840 0.005 0.000 0.818 47 L CB 2.364 44.431 42.059 0.013 0.000 1.354 47 L HN 0.642 nan 8.230 nan 0.000 0.415 48 E N 0.491 120.786 120.200 0.158 0.000 2.370 48 E HA 0.328 4.678 4.350 -0.000 0.000 0.259 48 E C -1.153 175.529 176.600 0.138 0.000 0.947 48 E CA -1.106 55.407 56.400 0.188 0.000 0.809 48 E CB 2.054 31.868 29.700 0.190 0.000 1.300 48 E HN 0.312 nan 8.360 nan 0.000 0.419 49 K N 0.540 121.019 120.400 0.132 0.000 2.447 49 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 49 K C 0.593 177.249 176.600 0.094 0.000 1.031 49 K CA 1.223 57.569 56.287 0.099 0.000 1.019 49 K CB -0.084 32.469 32.500 0.089 0.000 0.918 49 K HN 0.702 nan 8.250 nan 0.000 0.476 50 G N 2.763 111.613 108.800 0.084 0.000 5.259 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.288 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.288 50 G C 0.040 174.995 174.900 0.091 0.000 1.534 50 G CA -0.065 45.086 45.100 0.085 0.000 1.031 50 G HN 0.835 nan 8.290 nan 0.000 0.724 51 V N 5.253 125.224 119.914 0.094 0.000 2.506 51 V HA 0.481 4.601 4.120 -0.000 0.000 0.296 51 V C 1.001 177.121 176.094 0.043 0.000 1.004 51 V CA 1.382 63.724 62.300 0.070 0.000 1.150 51 V CB -0.341 31.529 31.823 0.078 0.000 0.911 51 V HN 0.993 nan 8.190 nan 0.000 0.476 52 R N 4.162 124.674 120.500 0.020 0.000 3.084 52 R HA 0.716 5.056 4.340 -0.000 0.000 0.234 52 R C -0.560 175.699 176.300 -0.067 0.000 1.433 52 R CA -0.711 55.402 56.100 0.023 0.000 1.053 52 R CB 1.328 31.678 30.300 0.082 0.000 1.449 52 R HN 0.502 nan 8.270 nan 0.000 0.505 53 S N -0.111 115.613 115.700 0.039 0.000 2.448 53 S HA 0.271 4.741 4.470 -0.000 0.000 0.320 53 S C -0.747 173.909 174.600 0.093 0.000 1.071 53 S CA -0.641 57.602 58.200 0.072 0.000 1.113 53 S CB -0.100 63.300 63.200 0.333 0.000 0.972 53 S HN 0.568 nan 8.310 nan 0.000 0.465 54 H N 2.524 121.686 119.070 0.153 0.000 2.679 54 H HA 0.139 4.696 4.556 0.000 0.000 0.369 54 H C -0.211 175.312 175.328 0.325 0.000 1.178 54 H CA -0.624 55.528 56.048 0.172 0.000 1.419 54 H CB 0.491 30.380 29.762 0.212 0.000 1.458 54 H HN 0.620 nan 8.280 nan 0.000 0.605 55 W N 3.223 124.818 121.300 0.491 0.000 2.377 55 W HA -0.020 4.640 4.660 0.000 0.000 0.341 55 W C 0.792 177.637 176.519 0.544 0.000 1.240 55 W CA 0.938 58.576 57.345 0.489 0.000 1.311 55 W CB 0.136 29.877 29.460 0.468 0.000 1.175 55 W HN 0.642 nan 8.180 nan 0.000 0.571 56 H N 0.096 119.575 119.070 0.682 0.000 2.904 56 H HA 0.584 5.140 4.556 -0.000 0.000 0.290 56 H C -1.298 174.111 175.328 0.135 0.000 1.437 56 H CA -1.589 54.642 56.048 0.304 0.000 1.147 56 H CB 0.939 30.706 29.762 0.009 0.000 1.824 56 H HN 0.629 nan 8.280 nan 0.000 0.505 57 R N 0.389 120.678 120.500 -0.351 0.000 2.643 57 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 57 R C -1.882 174.270 176.300 -0.247 0.000 1.037 57 R CA -1.082 54.752 56.100 -0.443 0.000 0.894 57 R CB 1.902 31.695 30.300 -0.845 0.000 1.238 57 R HN 0.233 nan 8.270 nan 0.000 0.459 58 V N 2.630 122.478 119.914 -0.111 0.000 2.334 58 V HA 0.095 4.215 4.120 -0.000 0.000 0.267 58 V C 1.528 177.586 176.094 -0.059 0.000 1.040 58 V CA 0.062 62.374 62.300 0.021 0.000 0.866 58 V CB 0.870 32.729 31.823 0.060 0.000 1.019 58 V HN 1.068 nan 8.190 nan 0.000 0.468 59 T N 2.974 117.488 114.554 -0.066 0.000 2.684 59 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 59 T C 1.041 175.715 174.700 -0.043 0.000 1.036 59 T CA 2.143 64.191 62.100 -0.087 0.000 1.148 59 T CB -0.108 68.718 68.868 -0.069 0.000 0.863 59 T HN 0.867 nan 8.240 nan 0.000 0.436 60 D N 0.413 120.811 120.400 -0.002 0.000 2.892 60 D HA 0.580 5.220 4.640 -0.000 0.000 0.291 60 D C -0.354 175.958 176.300 0.019 0.000 1.341 60 D CA -0.304 53.699 54.000 0.006 0.000 0.844 60 D CB -0.058 40.749 40.800 0.012 0.000 1.093 60 D HN 0.487 nan 8.370 nan 0.000 0.480 61 A N -0.599 122.231 122.820 0.016 0.000 2.594 61 A HA 0.529 4.849 4.320 -0.000 0.000 0.296 61 A C -1.347 176.241 177.584 0.007 0.000 1.056 61 A CA -0.818 51.232 52.037 0.022 0.000 0.693 61 A CB 1.273 20.303 19.000 0.049 0.000 1.278 61 A HN 0.046 nan 8.150 nan 0.000 0.408 62 V N 1.666 121.584 119.914 0.007 0.000 2.498 62 V HA 0.462 4.582 4.120 -0.000 0.000 0.279 62 V C 0.387 176.479 176.094 -0.004 0.000 1.048 62 V CA -0.040 62.260 62.300 0.000 0.000 0.967 62 V CB 1.338 33.163 31.823 0.002 0.000 0.988 62 V HN 0.876 nan 8.190 nan 0.000 0.473 63 E N 3.770 123.967 120.200 -0.005 0.000 2.187 63 E HA 0.592 4.942 4.350 -0.000 0.000 0.268 63 E C -1.673 174.937 176.600 0.017 0.000 0.896 63 E CA -0.576 55.810 56.400 -0.024 0.000 0.766 63 E CB 2.068 31.732 29.700 -0.061 0.000 1.142 63 E HN 0.468 nan 8.360 nan 0.000 0.408 64 V N 4.511 124.405 119.914 -0.034 0.000 2.398 64 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 64 V C -0.760 175.192 176.094 -0.237 0.000 1.026 64 V CA -0.763 61.474 62.300 -0.105 0.000 0.868 64 V CB 0.596 32.330 31.823 -0.149 0.000 0.982 64 V HN 0.659 nan 8.190 nan 0.000 0.443 65 W N 3.069 124.125 121.300 -0.408 0.000 2.365 65 W HA 0.609 5.269 4.660 -0.000 0.000 0.316 65 W C 0.114 176.322 176.519 -0.518 0.000 1.164 65 W CA -0.117 57.029 57.345 -0.332 0.000 1.204 65 W CB 0.626 29.977 29.460 -0.183 0.000 1.213 65 W HN 0.575 nan 8.180 nan 0.000 0.539 66 H N 1.421 120.498 119.070 0.013 0.000 2.609 66 H HA 0.199 4.755 4.556 0.000 0.000 0.344 66 H C -1.206 173.955 175.328 -0.279 0.000 1.040 66 H CA -1.034 54.951 56.048 -0.105 0.000 1.216 66 H CB 1.156 30.814 29.762 -0.175 0.000 1.529 66 H HN 0.407 nan 8.280 nan 0.000 0.519 67 Y N 3.167 123.437 120.300 -0.049 0.000 2.359 67 Y HA 0.077 4.627 4.550 -0.000 0.000 0.330 67 Y C -0.590 175.331 175.900 0.034 0.000 1.143 67 Y CA 0.262 58.344 58.100 -0.031 0.000 1.318 67 Y CB 0.315 38.804 38.460 0.048 0.000 1.234 67 Y HN 0.661 nan 8.280 nan 0.000 0.522 68 Y N 3.249 123.056 120.300 -0.820 0.000 2.886 68 Y HA 0.651 5.201 4.550 0.000 0.000 0.244 68 Y C 0.482 175.921 175.900 -0.770 0.000 1.017 68 Y CA 0.040 57.820 58.100 -0.534 0.000 1.389 68 Y CB -0.255 38.102 38.460 -0.171 0.000 1.477 68 Y HN 0.611 nan 8.280 nan 0.000 0.466 69 A N -0.892 121.599 122.820 -0.550 0.000 2.609 69 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 69 A C 0.119 177.631 177.584 -0.120 0.000 1.096 69 A CA -0.207 51.705 52.037 -0.209 0.000 0.684 69 A CB 0.887 19.914 19.000 0.044 0.000 1.282 69 A HN 0.990 nan 8.150 nan 0.000 0.412 70 G N -0.932 107.825 108.800 -0.072 0.000 2.627 70 G HA2 0.464 4.424 3.960 -0.000 0.000 0.214 70 G HA3 0.464 4.424 3.960 -0.000 0.000 0.214 70 G C 0.422 175.249 174.900 -0.121 0.000 1.331 70 G CA 0.021 44.835 45.100 -0.478 0.000 0.891 70 G HN 2.457 nan 8.290 nan 0.000 0.539 71 A N 1.621 124.286 122.820 -0.259 0.000 2.425 71 A HA 0.691 5.011 4.320 -0.000 0.000 0.242 71 A C -0.760 176.841 177.584 0.029 0.000 1.077 71 A CA 0.191 52.175 52.037 -0.089 0.000 0.781 71 A CB -0.175 18.758 19.000 -0.111 0.000 1.020 71 A HN 0.869 nan 8.150 nan 0.000 0.494 72 P HA 0.265 nan 4.420 nan 0.000 0.274 72 P C -0.550 176.763 177.300 0.020 0.000 1.264 72 P CA 0.149 63.231 63.100 -0.031 0.000 0.795 72 P CB 0.629 32.261 31.700 -0.114 0.000 1.064 73 I N -0.834 119.747 120.570 0.018 0.000 2.689 73 I HA 0.432 4.602 4.170 -0.000 0.000 0.299 73 I C -0.263 175.798 176.117 -0.093 0.000 1.059 73 I CA -1.260 60.037 61.300 -0.005 0.000 1.055 73 I CB 2.188 40.221 38.000 0.054 0.000 1.243 73 I HN 0.284 nan 8.210 nan 0.000 0.425 74 A N 6.258 128.992 122.820 -0.144 0.000 2.253 74 A HA 0.594 4.914 4.320 -0.000 0.000 0.316 74 A C -1.075 176.183 177.584 -0.544 0.000 1.327 74 A CA -0.318 51.550 52.037 -0.280 0.000 0.917 74 A CB 0.475 19.367 19.000 -0.180 0.000 1.162 74 A HN 0.475 nan 8.150 nan 0.000 0.535 75 L N 4.357 125.257 121.223 -0.537 0.000 2.282 75 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 75 L C -0.675 175.875 176.870 -0.533 0.000 1.033 75 L CA -0.090 54.397 54.840 -0.588 0.000 0.807 75 L CB 0.669 42.413 42.059 -0.525 0.000 1.209 75 L HN 0.666 nan 8.230 nan 0.000 0.423 76 H N 6.723 125.701 119.070 -0.153 0.000 2.511 76 H HA 0.499 5.055 4.556 0.000 0.000 0.328 76 H C -0.864 174.557 175.328 0.154 0.000 1.044 76 H CA -0.541 55.502 56.048 -0.009 0.000 1.212 76 H CB 1.440 31.138 29.762 -0.106 0.000 1.428 76 H HN 0.502 nan 8.280 nan 0.000 0.483 77 L N 1.556 123.011 121.223 0.387 0.000 2.354 77 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 77 L C 0.166 177.276 176.870 0.399 0.000 1.005 77 L CA -0.703 54.380 54.840 0.405 0.000 0.819 77 L CB 2.278 44.530 42.059 0.322 0.000 1.311 77 L HN 0.430 nan 8.230 nan 0.000 0.423 78 S N 0.629 116.570 115.700 0.401 0.000 2.673 78 S HA 0.162 4.632 4.470 -0.000 0.000 0.256 78 S C 0.164 174.950 174.600 0.309 0.000 1.141 78 S CA -0.465 57.902 58.200 0.278 0.000 1.109 78 S CB 1.508 64.797 63.200 0.147 0.000 1.101 78 S HN 0.700 nan 8.310 nan 0.000 0.471 79 Q N 2.753 122.678 119.800 0.209 0.000 2.119 79 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 79 Q C 1.164 177.277 176.000 0.189 0.000 0.972 79 Q CA 2.530 58.432 55.803 0.166 0.000 0.847 79 Q CB 0.090 28.893 28.738 0.108 0.000 0.903 79 Q HN 0.834 nan 8.270 nan 0.000 0.433 80 D N -2.695 117.816 120.400 0.184 0.000 2.369 80 D HA 0.161 4.801 4.640 -0.000 0.000 0.211 80 D C 0.918 177.358 176.300 0.232 0.000 1.077 80 D CA 0.623 54.727 54.000 0.174 0.000 0.842 80 D CB -0.181 40.676 40.800 0.096 0.000 0.947 80 D HN 0.314 nan 8.370 nan 0.000 0.509 81 G N 0.488 109.458 108.800 0.283 0.000 2.153 81 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 81 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 81 G C 1.148 176.003 174.900 -0.074 0.000 0.994 81 G CA 0.476 45.645 45.100 0.115 0.000 0.698 81 G HN 0.342 nan 8.290 nan 0.000 0.521 82 R N -0.118 120.350 120.500 -0.052 0.000 2.207 82 R HA 0.205 4.545 4.340 -0.000 0.000 0.184 82 R C 0.865 177.090 176.300 -0.125 0.000 1.280 82 R CA 0.966 57.004 56.100 -0.103 0.000 1.166 82 R CB -0.085 30.192 30.300 -0.039 0.000 1.116 82 R HN 0.607 nan 8.270 nan 0.000 0.494 83 E N 0.814 120.979 120.200 -0.057 0.000 2.283 83 E HA 0.343 4.693 4.350 -0.000 0.000 0.271 83 E C -0.898 175.692 176.600 -0.016 0.000 1.031 83 E CA -0.458 55.915 56.400 -0.045 0.000 0.868 83 E CB 2.507 32.198 29.700 -0.016 0.000 1.094 83 E HN -0.112 nan 8.360 nan 0.000 0.401 84 V N 1.444 121.353 119.914 -0.007 0.000 2.962 84 V HA 0.316 4.436 4.120 -0.000 0.000 0.313 84 V C -1.652 174.469 176.094 0.045 0.000 1.099 84 V CA -0.480 61.860 62.300 0.066 0.000 0.971 84 V CB 2.091 33.977 31.823 0.106 0.000 1.028 84 V HN 0.689 nan 8.190 nan 0.000 0.430 85 Q N 2.459 122.297 119.800 0.064 0.000 2.365 85 Q HA 0.605 4.945 4.340 -0.000 0.000 0.269 85 Q C -1.269 174.612 176.000 -0.198 0.000 1.061 85 Q CA -0.627 55.095 55.803 -0.135 0.000 0.816 85 Q CB 2.509 31.129 28.738 -0.197 0.000 1.325 85 Q HN 0.772 nan 8.270 nan 0.000 0.446 86 T N 2.570 116.904 114.554 -0.367 0.000 2.791 86 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 86 T C -1.058 173.334 174.700 -0.512 0.000 0.999 86 T CA -0.377 61.549 62.100 -0.291 0.000 0.952 86 T CB 0.146 68.983 68.868 -0.053 0.000 0.938 86 T HN 0.243 nan 8.240 nan 0.000 0.444 87 F N 1.496 121.338 119.950 -0.181 0.000 2.443 87 F HA 0.390 4.917 4.527 -0.000 0.000 0.335 87 F C 1.126 176.809 175.800 -0.195 0.000 1.104 87 F CA -0.947 56.955 58.000 -0.164 0.000 1.013 87 F CB 1.434 40.333 39.000 -0.168 0.000 1.136 87 F HN 0.282 nan 8.300 nan 0.000 0.470 88 T N 4.939 119.509 114.554 0.027 0.000 2.875 88 T HA 0.221 4.571 4.350 -0.000 0.000 0.307 88 T C -0.037 174.644 174.700 -0.030 0.000 1.013 88 T CA -0.336 61.742 62.100 -0.037 0.000 0.970 88 T CB -0.087 68.753 68.868 -0.047 0.000 0.986 88 T HN 0.413 nan 8.240 nan 0.000 0.536 89 L N 4.477 125.671 121.223 -0.047 0.000 2.433 89 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 89 L C 0.538 177.374 176.870 -0.058 0.000 1.120 89 L CA 0.156 54.979 54.840 -0.028 0.000 0.879 89 L CB -0.530 41.525 42.059 -0.006 0.000 1.232 89 L HN 0.751 nan 8.230 nan 0.000 0.454 90 G N 4.607 113.303 108.800 -0.173 0.000 2.645 90 G HA2 0.423 4.383 3.960 -0.000 0.000 0.292 90 G HA3 0.423 4.383 3.960 -0.000 0.000 0.292 90 G C -2.859 171.743 174.900 -0.497 0.000 1.415 90 G CA -0.371 44.427 45.100 -0.503 0.000 0.785 90 G HN 0.336 nan 8.290 nan 0.000 0.483 91 P HA 0.221 nan 4.420 nan 0.000 0.267 91 P C 0.645 177.855 177.300 -0.151 0.000 1.289 91 P CA 0.352 63.277 63.100 -0.292 0.000 0.866 91 P CB 0.923 32.480 31.700 -0.237 0.000 1.309 92 A N 1.331 124.053 122.820 -0.163 0.000 3.048 92 A HA 0.136 4.456 4.320 -0.000 0.000 0.264 92 A C 1.585 179.132 177.584 -0.061 0.000 1.796 92 A CA -0.209 51.773 52.037 -0.091 0.000 1.445 92 A CB -1.302 17.645 19.000 -0.089 0.000 1.074 92 A HN -0.068 nan 8.150 nan 0.000 0.621 93 I N 0.081 120.625 120.570 -0.043 0.000 2.181 93 I HA -0.290 3.880 4.170 -0.000 0.000 0.247 93 I C 1.849 177.956 176.117 -0.016 0.000 1.081 93 I CA 1.790 63.077 61.300 -0.022 0.000 1.340 93 I CB -0.843 37.154 38.000 -0.006 0.000 1.036 93 I HN 0.579 nan 8.210 nan 0.000 0.417 94 L N -0.069 121.145 121.223 -0.016 0.000 2.627 94 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 94 L C 0.433 177.293 176.870 -0.017 0.000 1.150 94 L CA 0.302 55.134 54.840 -0.012 0.000 0.917 94 L CB -0.324 41.730 42.059 -0.009 0.000 1.104 94 L HN 0.211 nan 8.230 nan 0.000 0.445 95 E N -0.109 120.076 120.200 -0.024 0.000 4.017 95 E HA 0.240 4.590 4.350 -0.000 0.000 0.205 95 E C 0.864 177.447 176.600 -0.029 0.000 1.054 95 E CA 0.072 56.456 56.400 -0.027 0.000 1.398 95 E CB 0.948 30.629 29.700 -0.032 0.000 1.164 95 E HN 0.278 nan 8.360 nan 0.000 0.445 96 G N 1.372 110.160 108.800 -0.021 0.000 2.175 96 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 96 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 96 G C 0.125 175.016 174.900 -0.015 0.000 0.979 96 G CA 0.596 45.686 45.100 -0.016 0.000 0.663 96 G HN 0.393 nan 8.290 nan 0.000 0.533 97 E N -0.435 119.747 120.200 -0.030 0.000 2.227 97 E HA 0.741 5.091 4.350 -0.000 0.000 0.268 97 E C 0.149 176.731 176.600 -0.029 0.000 0.990 97 E CA -0.900 55.474 56.400 -0.043 0.000 0.856 97 E CB 0.924 30.567 29.700 -0.095 0.000 1.159 97 E HN 0.069 nan 8.360 nan 0.000 0.401 98 R N 1.615 122.098 120.500 -0.028 0.000 2.510 98 R HA 0.199 4.539 4.340 -0.000 0.000 0.287 98 R C -2.325 173.966 176.300 -0.014 0.000 1.084 98 R CA -1.811 54.281 56.100 -0.014 0.000 0.934 98 R CB 1.582 31.880 30.300 -0.003 0.000 1.201 98 R HN 0.392 nan 8.270 nan 0.000 0.431 99 P HA -0.044 nan 4.420 nan 0.000 0.245 99 P C -0.284 177.086 177.300 0.116 0.000 1.212 99 P CA 0.554 63.715 63.100 0.101 0.000 0.774 99 P CB 0.908 32.705 31.700 0.161 0.000 0.999 100 Q N 0.451 120.272 119.800 0.036 0.000 2.263 100 Q HA 0.474 4.814 4.340 -0.000 0.000 0.266 100 Q C -1.999 173.939 176.000 -0.103 0.000 1.002 100 Q CA -0.683 55.106 55.803 -0.025 0.000 0.790 100 Q CB 2.944 31.702 28.738 0.033 0.000 1.272 100 Q HN -0.101 nan 8.270 nan 0.000 0.435 101 V N 4.738 124.555 119.914 -0.161 0.000 2.760 101 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 101 V C -1.217 174.743 176.094 -0.223 0.000 1.077 101 V CA -0.775 61.367 62.300 -0.263 0.000 0.910 101 V CB 1.804 33.370 31.823 -0.429 0.000 1.008 101 V HN 0.720 nan 8.190 nan 0.000 0.424 102 I N 6.505 126.932 120.570 -0.238 0.000 2.371 102 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 102 I C 0.089 176.120 176.117 -0.143 0.000 1.028 102 I CA -0.235 60.976 61.300 -0.148 0.000 1.345 102 I CB 1.294 39.227 38.000 -0.113 0.000 1.407 102 I HN 0.440 nan 8.210 nan 0.000 0.501 103 V N 9.040 128.925 119.914 -0.050 0.000 2.293 103 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 103 V C -2.148 173.941 176.094 -0.008 0.000 1.021 103 V CA -1.765 60.524 62.300 -0.019 0.000 0.815 103 V CB 1.294 33.152 31.823 0.058 0.000 1.025 103 V HN 0.593 nan 8.190 nan 0.000 0.448 104 P HA 0.099 nan 4.420 nan 0.000 0.267 104 P C 0.073 177.364 177.300 -0.015 0.000 1.200 104 P CA 0.175 63.271 63.100 -0.007 0.000 0.772 104 P CB 0.522 32.224 31.700 0.004 0.000 0.855 105 A N 3.158 125.968 122.820 -0.017 0.000 2.565 105 A HA 0.076 4.396 4.320 -0.000 0.000 0.237 105 A C 1.154 178.704 177.584 -0.056 0.000 1.053 105 A CA 0.637 52.657 52.037 -0.029 0.000 0.755 105 A CB -1.149 17.841 19.000 -0.017 0.000 0.980 105 A HN 0.742 nan 8.150 nan 0.000 0.506 106 N N -1.213 117.427 118.700 -0.100 0.000 2.800 106 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 106 N C -0.332 175.042 175.510 -0.228 0.000 1.078 106 N CA 1.179 54.121 53.050 -0.181 0.000 0.804 106 N CB -1.938 36.470 38.487 -0.132 0.000 1.135 106 N HN 0.999 nan 8.380 nan 0.000 0.565 107 C N 1.064 120.278 119.300 -0.144 0.000 2.347 107 C HA 0.543 5.003 4.460 -0.000 0.000 0.353 107 C C 0.651 175.616 174.990 -0.042 0.000 1.273 107 C CA -0.890 58.095 59.018 -0.056 0.000 1.861 107 C CB -1.084 26.675 27.740 0.031 0.000 2.420 107 C HN 0.372 nan 8.230 nan 0.000 0.542 108 W N 5.110 126.470 121.300 0.101 0.000 2.223 108 W HA 0.372 5.032 4.660 0.000 0.000 0.334 108 W C 0.604 177.329 176.519 0.342 0.000 1.334 108 W CA 0.306 57.768 57.345 0.194 0.000 1.246 108 W CB 0.430 30.023 29.460 0.222 0.000 1.184 108 W HN 0.704 nan 8.180 nan 0.000 0.563 109 Q N 1.656 121.769 119.800 0.522 0.000 2.416 109 Q HA 0.781 5.121 4.340 -0.000 0.000 0.281 109 Q C -0.974 175.046 176.000 0.034 0.000 1.067 109 Q CA -1.174 54.780 55.803 0.251 0.000 0.809 109 Q CB 2.311 31.048 28.738 -0.002 0.000 1.418 109 Q HN 0.356 nan 8.270 nan 0.000 0.411 110 S N -0.142 115.379 115.700 -0.297 0.000 2.547 110 S HA 0.964 5.434 4.470 -0.000 0.000 0.270 110 S C -1.266 173.180 174.600 -0.257 0.000 1.150 110 S CA -0.254 57.711 58.200 -0.392 0.000 0.850 110 S CB 1.664 64.088 63.200 -1.293 0.000 1.118 110 S HN 1.257 nan 8.310 nan 0.000 0.461 111 A N 0.867 123.629 122.820 -0.098 0.000 2.593 111 A HA 0.984 5.304 4.320 -0.000 0.000 0.290 111 A C -1.375 176.222 177.584 0.022 0.000 1.126 111 A CA -0.645 51.316 52.037 -0.128 0.000 0.695 111 A CB 1.695 20.528 19.000 -0.279 0.000 1.290 111 A HN 1.346 nan 8.150 nan 0.000 0.414 112 E N -0.037 120.170 120.200 0.012 0.000 2.400 112 E HA 0.448 4.798 4.350 -0.000 0.000 0.285 112 E C -1.111 175.518 176.600 0.048 0.000 1.005 112 E CA -0.470 55.965 56.400 0.059 0.000 0.816 112 E CB 1.211 30.958 29.700 0.078 0.000 1.220 112 E HN 0.681 nan 8.360 nan 0.000 0.426 113 S N 1.682 117.422 115.700 0.066 0.000 2.576 113 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 113 S C 0.515 175.137 174.600 0.037 0.000 1.339 113 S CA -0.447 57.787 58.200 0.056 0.000 1.039 113 S CB 0.388 63.632 63.200 0.073 0.000 0.902 113 S HN 0.490 nan 8.310 nan 0.000 0.516 114 L N 4.486 125.718 121.223 0.015 0.000 2.607 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.228 114 L C 1.116 177.987 176.870 0.001 0.000 1.123 114 L CA 0.825 55.669 54.840 0.006 0.000 0.890 114 L CB -0.258 41.795 42.059 -0.011 0.000 1.103 114 L HN 0.860 nan 8.230 nan 0.000 0.468 115 G N -2.492 106.306 108.800 -0.003 0.000 3.039 115 G HA2 0.162 4.122 3.960 -0.000 0.000 0.202 115 G HA3 0.162 4.122 3.960 -0.000 0.000 0.202 115 G C -0.027 174.890 174.900 0.028 0.000 1.151 115 G CA -0.085 45.012 45.100 -0.006 0.000 0.836 115 G HN -0.089 nan 8.290 nan 0.000 0.598 116 D N -0.403 120.021 120.400 0.040 0.000 2.097 116 D HA 0.080 4.720 4.640 -0.000 0.000 0.195 116 D C 0.642 177.112 176.300 0.284 0.000 0.989 116 D CA 1.907 56.010 54.000 0.171 0.000 0.827 116 D CB -0.037 40.931 40.800 0.280 0.000 0.966 116 D HN 0.277 nan 8.370 nan 0.000 0.456 117 F N -2.192 117.790 119.950 0.052 0.000 2.773 117 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 117 F C -1.528 174.315 175.800 0.073 0.000 1.160 117 F CA -1.082 56.950 58.000 0.053 0.000 0.920 117 F CB 1.323 40.344 39.000 0.034 0.000 1.323 117 F HN -0.416 nan 8.300 nan 0.000 0.457 118 T N 2.889 117.528 114.554 0.142 0.000 3.071 118 T HA 0.468 4.818 4.350 -0.000 0.000 0.311 118 T C -1.672 173.143 174.700 0.192 0.000 1.042 118 T CA -0.418 61.725 62.100 0.073 0.000 1.028 118 T CB 1.611 70.549 68.868 0.117 0.000 1.068 118 T HN 0.905 nan 8.240 nan 0.000 0.451 119 L N 5.119 126.435 121.223 0.155 0.000 2.287 119 L HA 0.832 5.172 4.340 -0.000 0.000 0.287 119 L C -0.422 176.507 176.870 0.098 0.000 1.022 119 L CA -0.664 54.282 54.840 0.176 0.000 0.814 119 L CB 0.658 42.832 42.059 0.191 0.000 1.217 119 L HN 0.626 nan 8.230 nan 0.000 0.420 120 V N 1.695 121.689 119.914 0.133 0.000 3.160 120 V HA 0.945 5.065 4.120 -0.000 0.000 0.310 120 V C -0.141 175.896 176.094 -0.096 0.000 1.181 120 V CA -0.455 61.766 62.300 -0.132 0.000 1.047 120 V CB 1.612 33.499 31.823 0.107 0.000 1.068 120 V HN 0.702 nan 8.190 nan 0.000 0.441 121 G N -1.081 107.442 108.800 -0.461 0.000 2.489 121 G HA2 0.644 4.604 3.960 -0.000 0.000 0.327 121 G HA3 0.644 4.604 3.960 -0.000 0.000 0.327 121 G C -1.131 173.746 174.900 -0.039 0.000 1.189 121 G CA -0.676 44.397 45.100 -0.045 0.000 0.962 121 G HN 1.194 nan 8.290 nan 0.000 0.486 122 C N 0.952 120.234 119.300 -0.031 0.000 2.727 122 C HA 0.605 5.065 4.460 -0.000 0.000 0.369 122 C C -0.049 174.898 174.990 -0.072 0.000 1.067 122 C CA -0.928 57.965 59.018 -0.208 0.000 1.273 122 C CB 0.469 27.865 27.740 -0.574 0.000 1.778 122 C HN 0.970 nan 8.230 nan 0.000 0.467 123 T N 0.044 114.620 114.554 0.037 0.000 2.772 123 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 123 T C -0.645 174.064 174.700 0.014 0.000 0.994 123 T CA -0.460 61.682 62.100 0.071 0.000 0.951 123 T CB 1.035 70.005 68.868 0.170 0.000 0.933 123 T HN 0.377 nan 8.240 nan 0.000 0.447 124 V N 3.936 123.844 119.914 -0.009 0.000 2.311 124 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 124 V C 1.468 177.586 176.094 0.040 0.000 1.022 124 V CA -0.400 61.891 62.300 -0.014 0.000 0.830 124 V CB 0.657 32.454 31.823 -0.043 0.000 1.012 124 V HN 1.087 nan 8.190 nan 0.000 0.452 125 S N 6.370 122.095 115.700 0.043 0.000 2.345 125 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 125 S C -0.273 174.364 174.600 0.062 0.000 1.031 125 S CA 1.746 59.981 58.200 0.058 0.000 0.996 125 S CB -0.471 62.759 63.200 0.050 0.000 0.882 125 S HN 0.740 nan 8.310 nan 0.000 0.445 126 P HA 0.157 nan 4.420 nan 0.000 0.222 126 P C 0.421 177.755 177.300 0.056 0.000 1.147 126 P CA 1.149 64.285 63.100 0.059 0.000 0.790 126 P CB -0.295 31.433 31.700 0.046 0.000 0.780 127 G N -0.712 108.126 108.800 0.063 0.000 2.648 127 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.317 127 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.317 127 G C -0.835 174.108 174.900 0.071 0.000 1.216 127 G CA -1.013 44.114 45.100 0.045 0.000 1.210 127 G HN 0.194 nan 8.290 nan 0.000 0.583 128 F N 2.043 121.928 119.950 -0.108 0.000 2.623 128 F HA 0.354 4.881 4.527 -0.000 0.000 0.386 128 F C 0.662 176.343 175.800 -0.198 0.000 1.068 128 F CA 1.004 58.907 58.000 -0.161 0.000 1.265 128 F CB 0.541 39.415 39.000 -0.209 0.000 1.026 128 F HN 1.031 nan 8.300 nan 0.000 0.568 129 A N 6.330 128.798 122.820 -0.587 0.000 2.488 129 A HA 0.386 4.706 4.320 -0.000 0.000 0.295 129 A C -0.431 176.799 177.584 -0.590 0.000 1.045 129 A CA -0.713 50.942 52.037 -0.637 0.000 0.703 129 A CB 0.401 19.268 19.000 -0.221 0.000 1.271 129 A HN 0.834 nan 8.150 nan 0.000 0.400 130 F N 1.549 121.199 119.950 -0.499 0.000 2.333 130 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 130 F C 2.631 178.426 175.800 -0.008 0.000 1.083 130 F CA 1.846 59.710 58.000 -0.226 0.000 1.395 130 F CB 0.321 39.163 39.000 -0.263 0.000 1.056 130 F HN 0.643 nan 8.300 nan 0.000 0.529 131 S N -2.016 113.747 115.700 0.104 0.000 2.603 131 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 131 S C 1.124 175.782 174.600 0.096 0.000 0.972 131 S CA 0.711 58.967 58.200 0.093 0.000 0.935 131 S CB -0.251 62.973 63.200 0.038 0.000 0.769 131 S HN 0.143 nan 8.310 nan 0.000 0.536 132 S N 0.219 115.995 115.700 0.126 0.000 2.819 132 S HA 0.407 4.877 4.470 -0.000 0.000 0.249 132 S C -0.563 174.176 174.600 0.231 0.000 1.030 132 S CA -0.704 57.572 58.200 0.126 0.000 1.052 132 S CB -0.026 63.230 63.200 0.094 0.000 1.017 132 S HN 0.570 nan 8.310 nan 0.000 0.576 133 F N 2.498 122.529 119.950 0.135 0.000 2.421 133 F HA 0.698 5.225 4.527 0.000 0.000 0.337 133 F C -0.255 175.640 175.800 0.159 0.000 1.105 133 F CA -0.507 57.625 58.000 0.220 0.000 1.049 133 F CB 0.878 40.104 39.000 0.378 0.000 1.139 133 F HN -0.120 nan 8.300 nan 0.000 0.479 137 E N 1.173 121.273 120.200 -0.166 0.000 2.452 137 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 137 E C -2.363 174.283 176.600 0.076 0.000 0.987 137 E CA -0.995 55.391 56.400 -0.023 0.000 0.926 137 E CB -0.287 29.394 29.700 -0.033 0.000 0.934 137 E HN 0.271 nan 8.360 nan 0.000 0.452 138 P HA 0.040 nan 4.420 nan 0.000 0.266 138 P C 0.723 178.075 177.300 0.087 0.000 1.195 138 P CA 1.140 64.275 63.100 0.058 0.000 0.768 138 P CB 0.738 32.440 31.700 0.004 0.000 0.838 139 G N 0.652 109.510 108.800 0.098 0.000 2.199 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 139 G C -0.124 174.848 174.900 0.120 0.000 0.982 139 G CA -0.246 44.906 45.100 0.087 0.000 0.632 139 G HN 0.556 nan 8.290 nan 0.000 0.529 140 W N 2.010 123.281 121.300 -0.049 0.000 2.202 140 W HA 0.647 5.307 4.660 -0.000 0.000 0.332 140 W C 0.090 176.475 176.519 -0.224 0.000 1.263 140 W CA 0.487 57.740 57.345 -0.153 0.000 1.223 140 W CB 1.118 30.444 29.460 -0.223 0.000 1.128 140 W HN 0.206 nan 8.180 nan 0.000 0.573 141 S N 6.132 121.081 115.700 -1.252 0.000 2.540 141 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 141 S C -2.650 170.627 174.600 -2.205 0.000 1.123 141 S CA -1.252 56.094 58.200 -1.422 0.000 0.907 141 S CB 2.106 64.933 63.200 -0.622 0.000 1.081 141 S HN 0.355 nan 8.310 nan 0.000 0.476 142 P HA 0.196 nan 4.420 nan 0.000 0.264 142 P C 0.890 177.715 177.300 -0.793 0.000 1.183 142 P CA 1.084 63.329 63.100 -1.426 0.000 0.763 142 P CB 0.340 31.487 31.700 -0.921 0.000 0.807 143 G N 2.854 111.336 108.800 -0.531 0.000 2.493 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 143 G C 0.062 174.807 174.900 -0.257 0.000 1.109 143 G CA 0.284 45.197 45.100 -0.313 0.000 0.689 143 G HN 0.725 nan 8.290 nan 0.000 0.516 144 D N 0.000 120.184 120.400 -0.360 0.000 6.856 144 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 144 D CA 0.000 53.860 54.000 -0.234 0.000 0.868 144 D CB 0.000 40.632 40.800 -0.280 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683