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 1oh3_1_B DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAMIINPQE GKYGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDMKNEGKV KILVRNSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI DFQDAPGNGD RIWIKNLVHS TGSADDFVDP I 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.291 176.300 -0.014 0.000 0.893 4 R CA 0.000 56.108 56.100 0.013 0.000 0.921 4 R CB 0.000 30.321 30.300 0.036 0.000 0.687 5 A N 1.261 124.051 122.820 -0.049 0.000 2.271 5 A HA 0.606 4.924 4.320 -0.002 0.000 0.288 5 A C -0.320 177.137 177.584 -0.211 0.000 1.094 5 A CA -0.355 51.552 52.037 -0.217 0.000 0.828 5 A CB 1.128 19.826 19.000 -0.502 0.000 1.091 5 A HN 0.615 nan 8.150 nan 0.000 0.493 6 T N 1.253 115.661 114.554 -0.243 0.000 2.795 6 T HA 0.517 4.866 4.350 -0.002 0.000 0.282 6 T C -1.241 173.289 174.700 -0.283 0.000 0.980 6 T CA 0.455 62.483 62.100 -0.120 0.000 1.012 6 T CB 0.013 68.877 68.868 -0.007 0.000 0.936 6 T HN 0.354 nan 8.240 nan 0.000 0.457 7 Y N 1.371 121.670 120.300 -0.001 0.000 2.360 7 Y HA 0.461 5.010 4.550 -0.002 0.000 0.337 7 Y C 0.880 176.841 175.900 0.102 0.000 1.039 7 Y CA -0.863 57.238 58.100 0.001 0.000 1.109 7 Y CB 1.631 40.032 38.460 -0.098 0.000 1.201 7 Y HN 0.456 nan 8.280 nan 0.000 0.458 8 T N 3.199 117.932 114.554 0.300 0.000 2.833 8 T HA 0.322 4.671 4.350 -0.002 0.000 0.297 8 T C -0.662 174.204 174.700 0.278 0.000 1.015 8 T CA -0.647 61.643 62.100 0.316 0.000 0.963 8 T CB 0.542 69.697 68.868 0.479 0.000 0.955 8 T HN 0.287 nan 8.240 nan 0.000 0.449 9 V N 5.584 125.630 119.914 0.220 0.000 2.439 9 V HA 0.188 4.307 4.120 -0.002 0.000 0.271 9 V C 1.260 177.459 176.094 0.175 0.000 1.040 9 V CA 0.144 62.541 62.300 0.163 0.000 1.002 9 V CB 0.072 31.967 31.823 0.119 0.000 1.000 9 V HN 0.873 nan 8.190 nan 0.000 0.477 10 I N 4.950 125.596 120.570 0.126 0.000 2.385 10 I HA 0.136 4.305 4.170 -0.002 0.000 0.244 10 I C 0.493 176.738 176.117 0.214 0.000 1.089 10 I CA 1.130 62.495 61.300 0.110 0.000 1.410 10 I CB 0.170 38.168 38.000 -0.004 0.000 1.117 10 I HN 0.681 nan 8.210 nan 0.000 0.429 11 F N -1.664 118.293 119.950 0.012 0.000 2.641 11 F HA 0.551 5.077 4.527 -0.003 0.000 0.308 11 F C -0.105 175.721 175.800 0.043 0.000 1.105 11 F CA -1.193 56.821 58.000 0.023 0.000 0.964 11 F CB 1.296 40.296 39.000 -0.000 0.000 1.294 11 F HN -0.366 nan 8.300 nan 0.000 0.442 12 K N 0.470 120.963 120.400 0.156 0.000 2.218 12 K HA 0.338 4.657 4.320 -0.002 0.000 0.222 12 K C -0.291 176.408 176.600 0.165 0.000 1.030 12 K CA 0.092 56.418 56.287 0.064 0.000 0.946 12 K CB 0.090 32.625 32.500 0.058 0.000 1.000 12 K HN 0.635 nan 8.250 nan 0.000 0.461 13 N N 1.287 120.089 118.700 0.170 0.000 2.621 13 N HA 0.253 4.991 4.740 -0.002 0.000 0.237 13 N C -1.487 174.124 175.510 0.169 0.000 0.997 13 N CA -0.145 53.004 53.050 0.165 0.000 0.918 13 N CB 1.747 40.289 38.487 0.091 0.000 1.122 13 N HN 0.229 nan 8.380 nan 0.000 0.510 14 A N 1.298 124.256 122.820 0.229 0.000 2.404 14 A HA 0.177 4.496 4.320 -0.002 0.000 0.273 14 A C 1.234 178.826 177.584 0.014 0.000 1.144 14 A CA -0.224 51.857 52.037 0.074 0.000 0.806 14 A CB 0.247 19.237 19.000 -0.016 0.000 1.080 14 A HN 0.597 nan 8.150 nan 0.000 0.509 15 S N 2.046 117.663 115.700 -0.138 0.000 2.556 15 S HA 0.491 4.960 4.470 -0.002 0.000 0.216 15 S C 0.714 174.974 174.600 -0.567 0.000 0.970 15 S CA 0.626 58.700 58.200 -0.208 0.000 0.912 15 S CB -0.268 62.856 63.200 -0.126 0.000 0.790 15 S HN 2.011 nan 8.310 nan 0.000 0.504 16 G N 0.266 108.470 108.800 -0.992 0.000 2.342 16 G HA2 0.389 4.347 3.960 -0.002 0.000 0.297 16 G HA3 0.389 4.347 3.960 -0.002 0.000 0.297 16 G C -1.503 172.789 174.900 -1.012 0.000 1.313 16 G CA -1.098 43.142 45.100 -1.434 0.000 0.830 16 G HN 0.281 nan 8.290 nan 0.000 0.506 17 L N 2.170 123.045 121.223 -0.580 0.000 2.525 17 L HA 0.203 4.542 4.340 -0.002 0.000 0.278 17 L C -1.335 175.436 176.870 -0.166 0.000 1.218 17 L CA -0.977 53.729 54.840 -0.223 0.000 0.878 17 L CB 0.341 42.373 42.059 -0.044 0.000 1.127 17 L HN 0.317 nan 8.230 nan 0.000 0.492 18 P HA -0.002 nan 4.420 nan 0.000 0.269 18 P C -0.721 176.667 177.300 0.146 0.000 1.209 18 P CA -0.361 62.748 63.100 0.016 0.000 0.776 18 P CB 0.371 32.094 31.700 0.039 0.000 0.876 19 N N 1.370 120.151 118.700 0.135 0.000 2.412 19 N HA 0.189 4.927 4.740 -0.002 0.000 0.258 19 N C 1.347 176.997 175.510 0.232 0.000 1.236 19 N CA 1.789 54.922 53.050 0.137 0.000 0.882 19 N CB -0.366 38.178 38.487 0.095 0.000 1.066 19 N HN 0.751 nan 8.380 nan 0.000 0.465 20 G N 1.346 110.218 108.800 0.120 0.000 2.176 20 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.253 20 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.253 20 G C -0.698 174.063 174.900 -0.232 0.000 0.979 20 G CA 0.319 45.403 45.100 -0.027 0.000 0.641 20 G HN 0.583 nan 8.290 nan 0.000 0.530 21 Y N 0.302 120.614 120.300 0.020 0.000 2.512 21 Y HA 0.664 5.213 4.550 -0.003 0.000 0.348 21 Y C -0.139 175.776 175.900 0.026 0.000 0.990 21 Y CA -1.089 57.023 58.100 0.020 0.000 1.033 21 Y CB 1.975 40.476 38.460 0.068 0.000 1.259 21 Y HN 0.038 nan 8.280 nan 0.000 0.461 22 D N 0.273 120.762 120.400 0.147 0.000 2.414 22 D HA 0.221 4.860 4.640 -0.002 0.000 0.241 22 D C -1.114 175.323 176.300 0.228 0.000 1.008 22 D CA -0.684 53.426 54.000 0.183 0.000 1.001 22 D CB 1.299 42.238 40.800 0.232 0.000 1.277 22 D HN 0.370 nan 8.370 nan 0.000 0.538 23 N N 0.698 119.574 118.700 0.293 0.000 2.476 23 N HA 0.152 4.890 4.740 -0.002 0.000 0.257 23 N C -0.816 174.987 175.510 0.488 0.000 0.970 23 N CA -0.495 52.736 53.050 0.301 0.000 0.938 23 N CB 0.424 39.027 38.487 0.193 0.000 1.144 23 N HN 0.297 nan 8.380 nan 0.000 0.500 24 W N 2.641 124.033 121.300 0.153 0.000 3.151 24 W HA 0.469 5.128 4.660 -0.003 0.000 0.424 24 W C 1.187 177.871 176.519 0.276 0.000 1.012 24 W CA -0.935 56.519 57.345 0.181 0.000 2.018 24 W CB -0.286 29.276 29.460 0.170 0.000 1.087 24 W HN 0.470 nan 8.180 nan 0.000 0.740 25 G N 0.382 109.419 108.800 0.395 0.000 2.553 25 G HA2 0.419 4.378 3.960 -0.002 0.000 0.278 25 G HA3 0.419 4.378 3.960 -0.002 0.000 0.278 25 G C -1.243 173.895 174.900 0.395 0.000 1.349 25 G CA -0.329 44.929 45.100 0.264 0.000 1.037 25 G HN 0.243 nan 8.290 nan 0.000 0.508 26 W N -4.629 116.714 121.300 0.072 0.000 3.153 26 W HA 0.514 5.175 4.660 0.002 0.000 0.316 26 W C 0.440 176.978 176.519 0.032 0.000 1.255 26 W CA -0.846 56.525 57.345 0.044 0.000 1.192 26 W CB 0.676 30.162 29.460 0.043 0.000 1.400 26 W HN 1.673 nan 8.180 nan 0.000 0.568 27 G N 0.125 109.016 108.800 0.152 0.000 2.160 27 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.251 27 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.251 27 G C -0.258 174.602 174.900 -0.065 0.000 1.008 27 G CA 0.351 45.495 45.100 0.074 0.000 0.724 27 G HN 1.038 nan 8.290 nan 0.000 0.514 28 C N -0.391 118.855 119.300 -0.089 0.000 2.994 28 C HA 0.915 5.373 4.460 -0.002 0.000 0.304 28 C C 0.490 175.429 174.990 -0.084 0.000 1.273 28 C CA -0.077 58.869 59.018 -0.120 0.000 1.537 28 C CB 1.658 29.291 27.740 -0.180 0.000 2.001 28 C HN 0.946 nan 8.230 nan 0.000 0.471 29 T N 0.031 114.525 114.554 -0.100 0.000 2.925 29 T HA 0.847 5.196 4.350 -0.002 0.000 0.285 29 T C -1.057 173.555 174.700 -0.146 0.000 1.021 29 T CA -0.515 61.531 62.100 -0.090 0.000 1.042 29 T CB 0.939 69.766 68.868 -0.067 0.000 1.037 29 T HN 0.340 nan 8.240 nan 0.000 0.481 30 L N 2.371 123.507 121.223 -0.144 0.000 2.381 30 L HA 0.775 5.114 4.340 -0.002 0.000 0.268 30 L C 0.205 176.905 176.870 -0.284 0.000 0.997 30 L CA -0.369 54.310 54.840 -0.269 0.000 0.818 30 L CB 2.389 44.297 42.059 -0.250 0.000 1.310 30 L HN 1.124 nan 8.230 nan 0.000 0.416 31 S N 0.332 115.745 115.700 -0.477 0.000 2.661 31 S HA 0.820 5.289 4.470 -0.002 0.000 0.285 31 S C -1.523 172.619 174.600 -0.763 0.000 1.138 31 S CA -0.773 57.199 58.200 -0.380 0.000 0.855 31 S CB 1.598 64.786 63.200 -0.020 0.000 1.136 31 S HN 0.311 nan 8.310 nan 0.000 0.484 32 Y N 0.048 120.101 120.300 -0.411 0.000 2.373 32 Y HA 0.620 5.169 4.550 -0.003 0.000 0.327 32 Y C -1.456 174.057 175.900 -0.645 0.000 1.036 32 Y CA -0.637 57.239 58.100 -0.373 0.000 1.265 32 Y CB 1.063 39.342 38.460 -0.303 0.000 1.108 32 Y HN 0.704 nan 8.280 nan 0.000 0.471 33 Y N -0.365 120.022 120.300 0.146 0.000 2.534 33 Y HA 0.580 5.129 4.550 -0.002 0.000 0.345 33 Y C 0.820 176.813 175.900 0.156 0.000 1.031 33 Y CA -1.407 56.775 58.100 0.137 0.000 1.022 33 Y CB 2.468 40.996 38.460 0.114 0.000 1.292 33 Y HN 0.643 nan 8.280 nan 0.000 0.459 34 G N 0.829 109.801 108.800 0.287 0.000 2.225 34 G HA2 0.035 3.994 3.960 -0.002 0.000 0.267 34 G HA3 0.035 3.994 3.960 -0.002 0.000 0.267 34 G C 1.032 176.034 174.900 0.169 0.000 1.024 34 G CA 0.927 46.151 45.100 0.207 0.000 0.784 34 G HN 2.039 nan 8.290 nan 0.000 0.507 35 G N -2.397 106.499 108.800 0.161 0.000 2.159 35 G HA2 0.204 4.162 3.960 -0.002 0.000 0.256 35 G HA3 0.204 4.162 3.960 -0.002 0.000 0.256 35 G C 0.633 175.649 174.900 0.193 0.000 0.977 35 G CA 1.240 46.425 45.100 0.142 0.000 0.652 35 G HN 2.335 nan 8.290 nan 0.000 0.531 36 A N -0.196 122.764 122.820 0.234 0.000 2.320 36 A HA 0.859 5.178 4.320 -0.002 0.000 0.334 36 A C 0.207 177.890 177.584 0.165 0.000 1.147 36 A CA 0.040 52.245 52.037 0.280 0.000 0.820 36 A CB 1.122 20.386 19.000 0.440 0.000 1.218 36 A HN 1.081 nan 8.150 nan 0.000 0.482 37 M N 2.881 122.536 119.600 0.092 0.000 2.105 37 M HA 0.455 4.934 4.480 -0.002 0.000 0.350 37 M C -1.566 174.577 176.300 -0.262 0.000 1.308 37 M CA -0.052 55.094 55.300 -0.257 0.000 1.108 37 M CB -0.297 32.131 32.600 -0.288 0.000 1.622 37 M HN 0.542 nan 8.290 nan 0.000 0.468 38 I N 7.048 127.355 120.570 -0.438 0.000 2.330 38 I HA 0.339 4.507 4.170 -0.002 0.000 0.289 38 I C -0.627 175.185 176.117 -0.508 0.000 1.001 38 I CA -0.442 60.562 61.300 -0.494 0.000 1.193 38 I CB 1.070 38.825 38.000 -0.408 0.000 1.345 38 I HN 0.650 nan 8.210 nan 0.000 0.461 39 I N 6.091 126.364 120.570 -0.495 0.000 2.336 39 I HA 0.241 4.410 4.170 -0.002 0.000 0.292 39 I C 0.236 176.125 176.117 -0.379 0.000 0.991 39 I CA -0.286 60.786 61.300 -0.380 0.000 1.227 39 I CB 1.081 38.900 38.000 -0.300 0.000 1.366 39 I HN 0.624 nan 8.210 nan 0.000 0.466 40 N N 8.222 126.748 118.700 -0.290 0.000 2.936 40 N HA 0.352 5.091 4.740 -0.002 0.000 0.243 40 N C -2.705 172.697 175.510 -0.180 0.000 1.149 40 N CA -1.547 51.361 53.050 -0.237 0.000 0.914 40 N CB 1.122 39.493 38.487 -0.193 0.000 1.179 40 N HN 0.237 nan 8.380 nan 0.000 0.502 41 P HA 0.088 nan 4.420 nan 0.000 0.274 41 P C -0.861 176.371 177.300 -0.114 0.000 1.231 41 P CA -0.182 62.830 63.100 -0.147 0.000 0.790 41 P CB 0.719 32.333 31.700 -0.144 0.000 0.951 42 Q N 1.058 120.803 119.800 -0.092 0.000 2.245 42 Q HA 0.185 4.524 4.340 -0.002 0.000 0.256 42 Q C 0.134 176.083 176.000 -0.084 0.000 0.942 42 Q CA -0.661 55.100 55.803 -0.070 0.000 0.896 42 Q CB 0.951 29.665 28.738 -0.039 0.000 1.272 42 Q HN 0.431 nan 8.270 nan 0.000 0.442 43 E N 0.510 120.661 120.200 -0.081 0.000 2.558 43 E HA 0.025 4.374 4.350 -0.002 0.000 0.255 43 E C 0.563 177.095 176.600 -0.113 0.000 0.968 43 E CA 1.324 57.663 56.400 -0.101 0.000 0.939 43 E CB 0.224 29.882 29.700 -0.071 0.000 0.921 43 E HN 0.832 nan 8.360 nan 0.000 0.477 44 G N 5.458 114.137 108.800 -0.201 0.000 2.199 44 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.254 44 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.254 44 G C 0.890 175.678 174.900 -0.187 0.000 0.982 44 G CA 0.511 45.483 45.100 -0.213 0.000 0.632 44 G HN 0.529 nan 8.290 nan 0.000 0.529 45 K N -0.315 120.011 120.400 -0.124 0.000 2.356 45 K HA 0.261 4.579 4.320 -0.002 0.000 0.195 45 K C 0.791 177.570 176.600 0.299 0.000 1.037 45 K CA 0.193 56.545 56.287 0.108 0.000 1.014 45 K CB -0.077 32.508 32.500 0.141 0.000 0.815 45 K HN 0.759 nan 8.250 nan 0.000 0.507 46 Y N 0.292 120.686 120.300 0.157 0.000 3.168 46 Y HA -0.210 4.339 4.550 -0.002 0.000 0.207 46 Y C 0.934 176.965 175.900 0.218 0.000 1.280 46 Y CA 0.454 58.661 58.100 0.179 0.000 1.235 46 Y CB -2.371 36.212 38.460 0.205 0.000 1.370 46 Y HN 0.105 nan 8.280 nan 0.000 0.537 47 G N 0.060 108.891 108.800 0.052 0.000 2.544 47 G HA2 0.592 4.550 3.960 -0.002 0.000 0.242 47 G HA3 0.592 4.550 3.960 -0.002 0.000 0.242 47 G C -0.105 174.436 174.900 -0.599 0.000 1.247 47 G CA 0.153 45.039 45.100 -0.356 0.000 0.840 47 G HN 0.977 nan 8.290 nan 0.000 0.578 48 A N 0.468 122.578 122.820 -1.183 0.000 2.572 48 A HA 0.667 4.986 4.320 -0.002 0.000 0.295 48 A C -0.820 176.405 177.584 -0.598 0.000 1.072 48 A CA -0.512 51.015 52.037 -0.851 0.000 0.691 48 A CB 1.779 20.129 19.000 -1.083 0.000 1.291 48 A HN 1.002 nan 8.150 nan 0.000 0.404 49 V N 1.166 120.934 119.914 -0.244 0.000 2.465 49 V HA 0.612 4.730 4.120 -0.002 0.000 0.279 49 V C 0.492 176.613 176.094 0.046 0.000 1.045 49 V CA -0.043 62.218 62.300 -0.065 0.000 0.938 49 V CB 1.550 33.377 31.823 0.007 0.000 0.986 49 V HN 0.885 nan 8.190 nan 0.000 0.467 50 S N 5.936 121.707 115.700 0.120 0.000 2.653 50 S HA 0.516 4.985 4.470 -0.002 0.000 0.272 50 S C -0.658 174.077 174.600 0.224 0.000 1.221 50 S CA -0.628 57.690 58.200 0.196 0.000 1.149 50 S CB 0.075 63.467 63.200 0.319 0.000 1.029 50 S HN 0.570 nan 8.310 nan 0.000 0.481 51 L N 4.074 125.436 121.223 0.231 0.000 2.433 51 L HA 0.379 4.718 4.340 -0.002 0.000 0.275 51 L C 0.223 177.251 176.870 0.263 0.000 1.128 51 L CA -0.386 54.617 54.840 0.272 0.000 0.875 51 L CB 0.253 42.481 42.059 0.282 0.000 1.171 51 L HN 0.405 nan 8.230 nan 0.000 0.463 52 K N 4.831 125.302 120.400 0.119 0.000 2.293 52 K HA 0.243 4.561 4.320 -0.002 0.000 0.267 52 K C -0.257 176.229 176.600 -0.191 0.000 1.010 52 K CA -0.497 55.668 56.287 -0.203 0.000 0.875 52 K CB 0.792 32.768 32.500 -0.874 0.000 1.106 52 K HN 0.355 nan 8.250 nan 0.000 0.450 53 R N 4.022 124.359 120.500 -0.272 0.000 2.421 53 R HA 0.057 4.396 4.340 -0.002 0.000 0.305 53 R C 0.099 176.102 176.300 -0.495 0.000 1.039 53 R CA 0.028 55.719 56.100 -0.681 0.000 1.003 53 R CB 0.351 30.321 30.300 -0.549 0.000 0.959 53 R HN 0.720 nan 8.270 nan 0.000 0.427 54 N N 0.641 119.061 118.700 -0.467 0.000 2.331 54 N HA -0.092 4.646 4.740 -0.002 0.000 0.180 54 N C -0.115 175.257 175.510 -0.229 0.000 1.019 54 N CA 0.855 53.740 53.050 -0.275 0.000 0.881 54 N CB 0.245 38.623 38.487 -0.183 0.000 0.972 54 N HN 0.475 nan 8.380 nan 0.000 0.435 55 S N -0.657 114.878 115.700 -0.276 0.000 2.619 55 S HA 0.598 5.067 4.470 -0.002 0.000 0.280 55 S C -0.160 174.273 174.600 -0.278 0.000 1.150 55 S CA 0.170 58.238 58.200 -0.220 0.000 0.978 55 S CB 1.034 64.136 63.200 -0.164 0.000 1.041 55 S HN 0.553 nan 8.310 nan 0.000 0.485 56 G N 2.961 111.611 108.800 -0.251 0.000 2.757 56 G HA2 0.102 4.060 3.960 -0.002 0.000 0.638 56 G HA3 0.102 4.060 3.960 -0.002 0.000 0.638 56 G C -0.555 174.116 174.900 -0.382 0.000 1.344 56 G CA -0.310 44.616 45.100 -0.291 0.000 0.855 56 G HN 1.379 nan 8.290 nan 0.000 0.537 57 S N -0.851 114.595 115.700 -0.424 0.000 2.595 57 S HA 0.817 5.286 4.470 -0.002 0.000 0.281 57 S C -0.852 173.344 174.600 -0.673 0.000 1.117 57 S CA -0.621 57.277 58.200 -0.504 0.000 0.873 57 S CB 1.539 64.570 63.200 -0.281 0.000 1.108 57 S HN 0.672 nan 8.310 nan 0.000 0.477 58 F N 1.462 121.003 119.950 -0.681 0.000 2.378 58 F HA 0.600 5.126 4.527 -0.003 0.000 0.325 58 F C 0.864 176.252 175.800 -0.687 0.000 1.097 58 F CA -0.625 56.827 58.000 -0.914 0.000 1.079 58 F CB 0.760 38.728 39.000 -1.721 0.000 1.240 58 F HN 0.230 nan 8.300 nan 0.000 0.519 59 R N 0.471 120.915 120.500 -0.094 0.000 2.476 59 R HA 0.504 4.842 4.340 -0.002 0.000 0.305 59 R C 0.445 176.916 176.300 0.286 0.000 0.965 59 R CA -0.103 56.047 56.100 0.083 0.000 0.867 59 R CB 1.540 31.859 30.300 0.032 0.000 1.176 59 R HN 0.888 nan 8.270 nan 0.000 0.447 60 G N 2.312 111.356 108.800 0.406 0.000 2.614 60 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.303 60 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.303 60 G C 0.632 175.779 174.900 0.412 0.000 1.270 60 G CA 0.186 45.484 45.100 0.330 0.000 0.988 60 G HN 1.223 nan 8.290 nan 0.000 0.551 61 G N -1.831 107.085 108.800 0.194 0.000 2.527 61 G HA2 0.327 4.285 3.960 -0.002 0.000 0.268 61 G HA3 0.327 4.285 3.960 -0.002 0.000 0.268 61 G C 0.449 175.373 174.900 0.040 0.000 1.175 61 G CA 2.090 47.223 45.100 0.056 0.000 0.962 61 G HN 3.007 nan 8.290 nan 0.000 0.560 62 S N -1.408 114.238 115.700 -0.091 0.000 2.570 62 S HA 0.743 5.212 4.470 -0.002 0.000 0.270 62 S C -0.987 173.619 174.600 0.010 0.000 1.149 62 S CA -0.720 57.485 58.200 0.009 0.000 0.837 62 S CB 2.144 65.378 63.200 0.057 0.000 1.124 62 S HN 1.166 nan 8.310 nan 0.000 0.465 63 L N 1.905 123.173 121.223 0.075 0.000 2.341 63 L HA 0.705 5.043 4.340 -0.002 0.000 0.278 63 L C 0.013 176.910 176.870 0.046 0.000 1.005 63 L CA -0.721 54.211 54.840 0.153 0.000 0.818 63 L CB 1.788 44.001 42.059 0.256 0.000 1.259 63 L HN 0.706 nan 8.230 nan 0.000 0.418 64 R N 3.982 124.488 120.500 0.011 0.000 2.599 64 R HA 0.731 5.069 4.340 -0.002 0.000 0.295 64 R C -1.819 174.526 176.300 0.075 0.000 0.963 64 R CA -0.313 55.641 56.100 -0.244 0.000 0.883 64 R CB 1.850 31.762 30.300 -0.648 0.000 1.171 64 R HN 0.545 nan 8.270 nan 0.000 0.450 65 F N -0.440 119.501 119.950 -0.014 0.000 2.741 65 F HA 0.434 4.959 4.527 -0.002 0.000 0.311 65 F C -1.628 174.215 175.800 0.071 0.000 1.149 65 F CA -1.310 56.696 58.000 0.010 0.000 0.930 65 F CB 0.981 40.027 39.000 0.077 0.000 1.312 65 F HN 0.230 nan 8.300 nan 0.000 0.450 66 D N 2.418 122.962 120.400 0.239 0.000 2.168 66 D HA 0.562 5.201 4.640 -0.002 0.000 0.246 66 D C -0.915 175.706 176.300 0.536 0.000 1.050 66 D CA -0.030 54.112 54.000 0.237 0.000 0.857 66 D CB 2.025 42.836 40.800 0.017 0.000 1.169 66 D HN 0.822 nan 8.370 nan 0.000 0.453 67 M N 1.830 121.810 119.600 0.634 0.000 2.371 67 M HA 0.311 4.789 4.480 -0.002 0.000 0.287 67 M C -1.839 174.701 176.300 0.399 0.000 1.149 67 M CA -0.695 54.971 55.300 0.609 0.000 0.929 67 M CB 2.312 35.294 32.600 0.637 0.000 1.683 67 M HN 0.275 nan 8.290 nan 0.000 0.470 68 K N 2.824 123.309 120.400 0.141 0.000 2.328 68 K HA 0.775 5.094 4.320 -0.002 0.000 0.246 68 K C -1.653 175.073 176.600 0.210 0.000 0.955 68 K CA -0.858 55.392 56.287 -0.061 0.000 0.817 68 K CB 1.972 34.095 32.500 -0.627 0.000 1.208 68 K HN 0.793 nan 8.250 nan 0.000 0.432 69 N N 1.143 119.953 118.700 0.183 0.000 2.635 69 N HA 0.021 4.759 4.740 -0.002 0.000 0.260 69 N C -0.554 175.059 175.510 0.173 0.000 1.078 69 N CA -0.645 52.553 53.050 0.246 0.000 1.012 69 N CB 1.462 40.051 38.487 0.171 0.000 1.677 69 N HN 0.814 nan 8.380 nan 0.000 0.514 70 E N 0.677 120.995 120.200 0.197 0.000 2.208 70 E HA 0.053 4.402 4.350 -0.002 0.000 0.193 70 E C 0.895 177.537 176.600 0.071 0.000 0.988 70 E CA 0.987 57.462 56.400 0.124 0.000 0.828 70 E CB 0.215 29.992 29.700 0.128 0.000 0.763 70 E HN 0.675 nan 8.360 nan 0.000 0.478 71 G N 0.288 109.126 108.800 0.064 0.000 3.015 71 G HA2 0.348 4.306 3.960 -0.002 0.000 0.281 71 G HA3 0.348 4.306 3.960 -0.002 0.000 0.281 71 G C -1.046 173.882 174.900 0.047 0.000 1.386 71 G CA -0.819 44.308 45.100 0.044 0.000 0.959 71 G HN -0.154 nan 8.290 nan 0.000 0.522 72 K N -0.340 120.084 120.400 0.039 0.000 2.448 72 K HA 0.333 4.652 4.320 -0.002 0.000 0.278 72 K C -0.716 175.906 176.600 0.036 0.000 1.009 72 K CA 0.084 56.392 56.287 0.035 0.000 0.995 72 K CB 1.368 33.886 32.500 0.031 0.000 0.917 72 K HN 0.104 nan 8.250 nan 0.000 0.481 73 V N 3.723 123.655 119.914 0.029 0.000 2.487 73 V HA 0.204 4.323 4.120 -0.002 0.000 0.298 73 V C -0.193 175.906 176.094 0.007 0.000 1.028 73 V CA -0.879 61.441 62.300 0.032 0.000 0.860 73 V CB 1.560 33.419 31.823 0.061 0.000 0.991 73 V HN 0.641 nan 8.190 nan 0.000 0.427 74 K N 5.010 125.409 120.400 -0.001 0.000 2.201 74 K HA 0.546 4.865 4.320 -0.002 0.000 0.278 74 K C -0.955 175.592 176.600 -0.087 0.000 1.027 74 K CA -0.593 55.671 56.287 -0.038 0.000 0.909 74 K CB 0.813 33.296 32.500 -0.028 0.000 1.062 74 K HN 0.485 nan 8.250 nan 0.000 0.465 75 I N 6.348 126.840 120.570 -0.129 0.000 2.354 75 I HA 0.329 4.497 4.170 -0.002 0.000 0.292 75 I C -0.516 175.468 176.117 -0.223 0.000 0.989 75 I CA -0.743 60.408 61.300 -0.248 0.000 1.188 75 I CB 0.771 38.660 38.000 -0.186 0.000 1.342 75 I HN 0.538 nan 8.210 nan 0.000 0.457 76 L N 6.631 127.693 121.223 -0.270 0.000 2.327 76 L HA 0.776 5.114 4.340 -0.002 0.000 0.258 76 L C -0.188 176.532 176.870 -0.250 0.000 1.024 76 L CA -0.917 53.794 54.840 -0.215 0.000 0.825 76 L CB 2.011 43.981 42.059 -0.148 0.000 1.386 76 L HN 0.429 nan 8.230 nan 0.000 0.417 77 V N -1.338 118.415 119.914 -0.268 0.000 3.001 77 V HA 0.838 4.956 4.120 -0.002 0.000 0.314 77 V C -0.737 175.225 176.094 -0.219 0.000 1.099 77 V CA -0.788 61.341 62.300 -0.284 0.000 0.989 77 V CB 2.103 33.516 31.823 -0.682 0.000 1.040 77 V HN 0.773 nan 8.190 nan 0.000 0.434 78 R N 1.784 122.300 120.500 0.027 0.000 2.725 78 R HA 0.482 4.821 4.340 -0.002 0.000 0.277 78 R C -1.067 175.434 176.300 0.336 0.000 0.987 78 R CA -0.736 55.431 56.100 0.113 0.000 0.901 78 R CB 1.833 32.208 30.300 0.125 0.000 1.207 78 R HN 0.846 nan 8.270 nan 0.000 0.463 79 N N 0.779 119.733 118.700 0.425 0.000 2.439 79 N HA 0.074 4.813 4.740 -0.002 0.000 0.249 79 N C -0.181 175.454 175.510 0.208 0.000 1.003 79 N CA 0.081 53.330 53.050 0.331 0.000 0.942 79 N CB 1.487 40.170 38.487 0.327 0.000 1.115 79 N HN 0.498 nan 8.380 nan 0.000 0.505 80 S N 3.149 118.935 115.700 0.144 0.000 2.383 80 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 80 S C 1.413 176.096 174.600 0.138 0.000 1.026 80 S CA 0.879 59.165 58.200 0.143 0.000 0.981 80 S CB 0.103 63.355 63.200 0.087 0.000 0.818 80 S HN 0.669 nan 8.310 nan 0.000 0.472 81 E N 1.065 121.325 120.200 0.100 0.000 2.072 81 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 81 E C 2.120 178.769 176.600 0.082 0.000 0.985 81 E CA 0.998 57.447 56.400 0.081 0.000 0.801 81 E CB -0.152 29.578 29.700 0.049 0.000 0.750 81 E HN 0.500 nan 8.360 nan 0.000 0.452 82 A N 0.867 123.743 122.820 0.094 0.000 2.123 82 A HA -0.087 4.232 4.320 -0.002 0.000 0.214 82 A C 0.672 178.321 177.584 0.108 0.000 1.152 82 A CA 0.781 52.875 52.037 0.094 0.000 0.728 82 A CB 0.113 19.175 19.000 0.103 0.000 0.814 82 A HN 0.284 nan 8.150 nan 0.000 0.464 83 D N -0.199 120.276 120.400 0.125 0.000 2.708 83 D HA -0.115 4.523 4.640 -0.002 0.000 0.236 83 D C -0.638 175.739 176.300 0.128 0.000 1.146 83 D CA 0.866 54.937 54.000 0.119 0.000 0.662 83 D CB -1.022 39.829 40.800 0.085 0.000 1.059 83 D HN 0.512 nan 8.370 nan 0.000 0.428 84 E N 0.377 120.691 120.200 0.190 0.000 2.166 84 E HA 0.487 4.836 4.350 -0.002 0.000 0.275 84 E C 0.216 176.925 176.600 0.182 0.000 0.941 84 E CA -0.620 55.921 56.400 0.236 0.000 0.784 84 E CB 1.430 31.357 29.700 0.380 0.000 1.115 84 E HN 0.085 nan 8.360 nan 0.000 0.399 85 K N 1.207 121.634 120.400 0.046 0.000 2.208 85 K HA 0.583 4.902 4.320 -0.002 0.000 0.247 85 K C -1.037 175.424 176.600 -0.231 0.000 0.953 85 K CA -0.654 55.565 56.287 -0.113 0.000 0.837 85 K CB 1.379 33.844 32.500 -0.057 0.000 1.131 85 K HN 0.373 nan 8.250 nan 0.000 0.431 86 F N 0.677 120.279 119.950 -0.580 0.000 2.617 86 F HA 0.225 4.750 4.527 -0.003 0.000 0.325 86 F C -0.645 174.946 175.800 -0.348 0.000 1.179 86 F CA -0.602 57.076 58.000 -0.537 0.000 0.965 86 F CB 1.528 39.946 39.000 -0.971 0.000 1.232 86 F HN 0.513 nan 8.300 nan 0.000 0.461 87 E N 4.844 124.635 120.200 -0.681 0.000 2.217 87 E HA 0.237 4.585 4.350 -0.002 0.000 0.279 87 E C -0.017 176.317 176.600 -0.443 0.000 1.068 87 E CA -0.183 55.949 56.400 -0.448 0.000 0.882 87 E CB 1.158 30.645 29.700 -0.356 0.000 1.039 87 E HN 0.694 nan 8.360 nan 0.000 0.418 88 V N 3.911 123.736 119.914 -0.147 0.000 2.302 88 V HA -0.022 4.096 4.120 -0.002 0.000 0.243 88 V C 0.697 176.771 176.094 -0.033 0.000 1.036 88 V CA 1.304 63.609 62.300 0.008 0.000 1.020 88 V CB -0.211 31.617 31.823 0.008 0.000 0.657 88 V HN 0.769 nan 8.190 nan 0.000 0.453 89 E N -1.997 118.164 120.200 -0.065 0.000 2.388 89 E HA 0.339 4.688 4.350 -0.002 0.000 0.282 89 E C -1.280 175.282 176.600 -0.063 0.000 1.026 89 E CA -0.332 56.038 56.400 -0.050 0.000 0.820 89 E CB 1.768 31.455 29.700 -0.021 0.000 1.226 89 E HN 0.116 nan 8.360 nan 0.000 0.432 90 T N 3.516 118.038 114.554 -0.053 0.000 2.771 90 T HA 0.550 4.899 4.350 -0.002 0.000 0.281 90 T C -0.265 174.407 174.700 -0.046 0.000 0.982 90 T CA -0.445 61.629 62.100 -0.044 0.000 0.978 90 T CB 0.299 69.148 68.868 -0.032 0.000 0.930 90 T HN 0.312 nan 8.240 nan 0.000 0.447 91 I N 2.638 123.173 120.570 -0.059 0.000 2.354 91 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 91 I C 0.654 176.765 176.117 -0.009 0.000 0.989 91 I CA -0.640 60.604 61.300 -0.093 0.000 1.188 91 I CB 1.687 39.537 38.000 -0.250 0.000 1.342 91 I HN 0.549 nan 8.210 nan 0.000 0.457 92 S N 7.091 122.810 115.700 0.031 0.000 2.593 92 S HA 0.241 4.709 4.470 -0.002 0.000 0.269 92 S C -2.244 172.399 174.600 0.071 0.000 1.334 92 S CA -0.840 57.390 58.200 0.050 0.000 1.015 92 S CB 0.409 63.642 63.200 0.055 0.000 0.912 92 S HN 0.399 nan 8.310 nan 0.000 0.541 93 P HA 0.152 nan 4.420 nan 0.000 0.266 93 P C -0.886 176.452 177.300 0.064 0.000 1.195 93 P CA 0.117 63.255 63.100 0.063 0.000 0.768 93 P CB 0.518 32.246 31.700 0.045 0.000 0.838 94 S N 1.124 116.859 115.700 0.058 0.000 2.566 94 S HA 0.228 4.697 4.470 -0.002 0.000 0.273 94 S C -0.153 174.423 174.600 -0.040 0.000 1.157 94 S CA -0.618 57.597 58.200 0.025 0.000 0.938 94 S CB 0.672 63.910 63.200 0.063 0.000 1.087 94 S HN 0.246 nan 8.310 nan 0.000 0.474 95 D N 2.674 123.029 120.400 -0.074 0.000 2.340 95 D HA 0.193 4.831 4.640 -0.002 0.000 0.220 95 D C -0.213 175.955 176.300 -0.220 0.000 1.039 95 D CA 0.583 54.495 54.000 -0.148 0.000 0.866 95 D CB 0.528 41.265 40.800 -0.104 0.000 0.913 95 D HN 0.556 nan 8.370 nan 0.000 0.523 96 E N -0.647 119.448 120.200 -0.175 0.000 2.312 96 E HA 0.278 4.626 4.350 -0.002 0.000 0.267 96 E C -0.889 175.621 176.600 -0.149 0.000 0.894 96 E CA -0.810 55.484 56.400 -0.176 0.000 0.773 96 E CB 1.177 30.828 29.700 -0.081 0.000 1.241 96 E HN -0.093 nan 8.360 nan 0.000 0.432 97 Y N 0.573 120.828 120.300 -0.075 0.000 2.712 97 Y HA 0.202 4.750 4.550 -0.003 0.000 0.333 97 Y C 0.116 175.982 175.900 -0.056 0.000 1.225 97 Y CA 0.185 58.265 58.100 -0.033 0.000 1.499 97 Y CB 0.363 38.803 38.460 -0.032 0.000 1.288 97 Y HN 0.154 nan 8.280 nan 0.000 0.575 98 V N 3.160 123.142 119.914 0.114 0.000 2.656 98 V HA 0.299 4.417 4.120 -0.002 0.000 0.307 98 V C -0.196 175.715 176.094 -0.304 0.000 1.051 98 V CA -1.119 61.083 62.300 -0.163 0.000 0.893 98 V CB 2.213 33.844 31.823 -0.319 0.000 0.999 98 V HN 0.724 nan 8.190 nan 0.000 0.426 99 T N 4.627 118.946 114.554 -0.392 0.000 2.749 99 T HA 0.514 4.863 4.350 -0.002 0.000 0.295 99 T C -0.834 173.446 174.700 -0.699 0.000 0.936 99 T CA 0.207 62.064 62.100 -0.405 0.000 1.060 99 T CB -0.059 68.651 68.868 -0.263 0.000 0.904 99 T HN 0.414 nan 8.240 nan 0.000 0.500 100 Y N 2.642 122.649 120.300 -0.488 0.000 2.360 100 Y HA 0.593 5.142 4.550 -0.002 0.000 0.337 100 Y C 0.396 175.925 175.900 -0.619 0.000 1.039 100 Y CA -1.274 56.480 58.100 -0.576 0.000 1.109 100 Y CB 1.074 39.046 38.460 -0.815 0.000 1.201 100 Y HN 0.458 nan 8.280 nan 0.000 0.458 101 I N 5.404 125.797 120.570 -0.295 0.000 2.439 101 I HA 0.359 4.528 4.170 -0.002 0.000 0.283 101 I C -1.217 174.806 176.117 -0.155 0.000 1.023 101 I CA -0.458 60.634 61.300 -0.346 0.000 1.100 101 I CB 1.142 38.870 38.000 -0.453 0.000 1.238 101 I HN 0.386 nan 8.210 nan 0.000 0.445 102 L N 5.019 126.188 121.223 -0.090 0.000 2.333 102 L HA 0.480 4.819 4.340 -0.002 0.000 0.280 102 L C -0.354 176.532 176.870 0.028 0.000 1.004 102 L CA -0.874 53.968 54.840 0.004 0.000 0.820 102 L CB 1.849 43.943 42.059 0.058 0.000 1.247 102 L HN 0.465 nan 8.230 nan 0.000 0.416 103 D N 2.256 122.681 120.400 0.041 0.000 2.414 103 D HA 0.124 4.762 4.640 -0.002 0.000 0.242 103 D C -0.344 175.997 176.300 0.069 0.000 1.129 103 D CA 0.147 54.180 54.000 0.055 0.000 0.885 103 D CB 2.413 43.248 40.800 0.058 0.000 1.198 103 D HN 0.063 nan 8.370 nan 0.000 0.437 104 V N 3.365 123.313 119.914 0.058 0.000 2.294 104 V HA 0.045 4.163 4.120 -0.002 0.000 0.272 104 V C 0.546 176.610 176.094 -0.049 0.000 1.027 104 V CA -0.482 61.818 62.300 0.001 0.000 0.823 104 V CB 1.282 33.085 31.823 -0.034 0.000 1.030 104 V HN 0.385 nan 8.190 nan 0.000 0.457 105 D N 2.771 123.090 120.400 -0.135 0.000 2.328 105 D HA 0.073 4.712 4.640 -0.002 0.000 0.221 105 D C 0.440 176.445 176.300 -0.491 0.000 1.072 105 D CA 0.117 54.016 54.000 -0.168 0.000 0.850 105 D CB 0.175 41.023 40.800 0.080 0.000 0.922 105 D HN 0.396 nan 8.370 nan 0.000 0.516 106 F N 2.863 122.139 119.950 -1.124 0.000 2.572 106 F HA -0.007 4.518 4.527 -0.004 0.000 0.370 106 F C 1.269 176.864 175.800 -0.343 0.000 1.103 106 F CA -0.993 56.399 58.000 -1.013 0.000 1.286 106 F CB 0.837 39.373 39.000 -0.774 0.000 1.105 106 F HN -0.118 nan 8.300 nan 0.000 0.583 107 D N 4.389 124.549 120.400 -0.400 0.000 2.339 107 D HA 0.049 4.688 4.640 -0.002 0.000 0.217 107 D C 0.047 176.068 176.300 -0.465 0.000 1.050 107 D CA 0.479 54.287 54.000 -0.321 0.000 0.856 107 D CB -0.297 40.412 40.800 -0.152 0.000 0.922 107 D HN 0.368 nan 8.370 nan 0.000 0.518 108 L N -0.225 120.421 121.223 -0.963 0.000 2.319 108 L HA 0.497 4.836 4.340 -0.002 0.000 0.267 108 L C -2.418 174.209 176.870 -0.405 0.000 1.011 108 L CA -2.589 51.833 54.840 -0.697 0.000 0.818 108 L CB 1.809 43.387 42.059 -0.802 0.000 1.316 108 L HN -0.353 nan 8.230 nan 0.000 0.432 109 P HA 0.062 nan 4.420 nan 0.000 0.267 109 P C -1.194 176.217 177.300 0.185 0.000 1.200 109 P CA 0.180 63.271 63.100 -0.015 0.000 0.772 109 P CB 0.224 31.879 31.700 -0.075 0.000 0.855 110 F N -0.079 119.960 119.950 0.149 0.000 2.551 110 F HA 0.604 5.129 4.527 -0.003 0.000 0.316 110 F C 0.086 175.972 175.800 0.143 0.000 1.089 110 F CA -1.063 57.079 58.000 0.236 0.000 0.915 110 F CB 1.520 40.736 39.000 0.360 0.000 1.186 110 F HN 0.193 nan 8.300 nan 0.000 0.456 111 D N 0.452 120.977 120.400 0.209 0.000 2.527 111 D HA 0.204 4.842 4.640 -0.002 0.000 0.224 111 D C -0.076 176.287 176.300 0.105 0.000 1.217 111 D CA -0.114 53.904 54.000 0.030 0.000 0.819 111 D CB 0.200 40.925 40.800 -0.124 0.000 1.061 111 D HN 0.588 nan 8.370 nan 0.000 0.515 112 R N 0.164 120.812 120.500 0.246 0.000 2.628 112 R HA 0.673 5.012 4.340 -0.002 0.000 0.288 112 R C -0.954 175.498 176.300 0.253 0.000 0.980 112 R CA -0.686 55.532 56.100 0.196 0.000 0.891 112 R CB 2.420 32.792 30.300 0.120 0.000 1.188 112 R HN -0.028 nan 8.270 nan 0.000 0.450 113 I N 2.330 123.017 120.570 0.196 0.000 2.418 113 I HA 0.287 4.456 4.170 -0.002 0.000 0.287 113 I C -0.889 175.155 176.117 -0.122 0.000 1.008 113 I CA -0.779 60.531 61.300 0.016 0.000 1.104 113 I CB 2.013 40.053 38.000 0.067 0.000 1.264 113 I HN 0.350 nan 8.210 nan 0.000 0.438 114 D N 6.234 126.466 120.400 -0.279 0.000 2.192 114 D HA 0.480 5.119 4.640 -0.002 0.000 0.246 114 D C -0.957 175.015 176.300 -0.547 0.000 1.042 114 D CA -0.045 53.820 54.000 -0.225 0.000 0.847 114 D CB 1.839 42.602 40.800 -0.062 0.000 1.186 114 D HN 0.125 nan 8.370 nan 0.000 0.461 115 F N 1.126 121.001 119.950 -0.125 0.000 2.434 115 F HA 0.273 4.799 4.527 -0.002 0.000 0.355 115 F C 0.478 176.177 175.800 -0.167 0.000 1.115 115 F CA -0.810 57.098 58.000 -0.154 0.000 1.010 115 F CB 1.613 40.508 39.000 -0.176 0.000 1.234 115 F HN 0.026 nan 8.300 nan 0.000 0.439 116 Q N 1.994 121.792 119.800 -0.003 0.000 2.337 116 Q HA 0.240 4.578 4.340 -0.002 0.000 0.266 116 Q C -1.069 174.935 176.000 0.007 0.000 1.023 116 Q CA -0.919 54.863 55.803 -0.036 0.000 0.829 116 Q CB 1.790 30.543 28.738 0.026 0.000 1.306 116 Q HN 0.557 nan 8.270 nan 0.000 0.449 117 D N 3.024 123.417 120.400 -0.012 0.000 2.441 117 D HA 0.131 4.769 4.640 -0.002 0.000 0.243 117 D C 0.637 177.001 176.300 0.107 0.000 1.257 117 D CA 0.381 54.389 54.000 0.014 0.000 1.027 117 D CB 0.454 41.227 40.800 -0.044 0.000 1.084 117 D HN 0.642 nan 8.370 nan 0.000 0.514 118 A N 4.831 127.715 122.820 0.108 0.000 1.908 118 A HA -0.086 4.232 4.320 -0.002 0.000 0.218 118 A C -0.270 177.456 177.584 0.236 0.000 1.181 118 A CA 0.818 52.951 52.037 0.161 0.000 0.627 118 A CB -1.112 17.937 19.000 0.081 0.000 0.818 118 A HN 0.502 nan 8.150 nan 0.000 0.445 119 P HA 0.113 nan 4.420 nan 0.000 0.229 119 P C 0.994 178.315 177.300 0.036 0.000 1.160 119 P CA 1.291 64.465 63.100 0.124 0.000 0.777 119 P CB -0.108 31.621 31.700 0.050 0.000 0.814 120 G N -0.182 108.554 108.800 -0.106 0.000 2.153 120 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.252 120 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.252 120 G C 0.563 175.254 174.900 -0.350 0.000 0.994 120 G CA 0.435 45.209 45.100 -0.543 0.000 0.698 120 G HN 0.416 nan 8.290 nan 0.000 0.521 121 N N -0.128 118.471 118.700 -0.169 0.000 2.236 121 N HA 0.414 5.153 4.740 -0.002 0.000 0.196 121 N C 1.592 177.047 175.510 -0.092 0.000 1.114 121 N CA 0.518 53.500 53.050 -0.114 0.000 0.859 121 N CB 0.430 38.880 38.487 -0.063 0.000 0.982 121 N HN 1.214 nan 8.380 nan 0.000 0.493 122 G N 1.024 109.764 108.800 -0.099 0.000 2.131 122 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.223 122 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.223 122 G C -0.819 174.032 174.900 -0.081 0.000 0.990 122 G CA -0.552 44.493 45.100 -0.092 0.000 0.671 122 G HN 0.218 nan 8.290 nan 0.000 0.521 123 D N 0.250 120.614 120.400 -0.061 0.000 2.458 123 D HA 0.237 4.876 4.640 -0.002 0.000 0.243 123 D C 1.046 177.297 176.300 -0.082 0.000 1.146 123 D CA 0.249 54.227 54.000 -0.038 0.000 0.877 123 D CB 0.806 41.605 40.800 -0.003 0.000 1.176 123 D HN 0.448 nan 8.370 nan 0.000 0.461 124 R N 1.886 122.321 120.500 -0.108 0.000 2.582 124 R HA 0.481 4.819 4.340 -0.002 0.000 0.271 124 R C -0.341 175.795 176.300 -0.272 0.000 1.078 124 R CA -0.227 55.675 56.100 -0.330 0.000 1.127 124 R CB 0.557 30.516 30.300 -0.568 0.000 1.038 124 R HN 0.407 nan 8.270 nan 0.000 0.500 125 I N 2.549 122.868 120.570 -0.420 0.000 2.533 125 I HA 0.350 4.518 4.170 -0.002 0.000 0.290 125 I C -0.798 175.175 176.117 -0.239 0.000 1.056 125 I CA -0.635 60.581 61.300 -0.141 0.000 1.057 125 I CB 1.830 39.768 38.000 -0.104 0.000 1.240 125 I HN 0.431 nan 8.210 nan 0.000 0.423 126 W N 6.795 128.077 121.300 -0.031 0.000 2.656 126 W HA 0.660 5.319 4.660 -0.002 0.000 0.327 126 W C -0.855 175.757 176.519 0.154 0.000 1.041 126 W CA -0.598 56.775 57.345 0.047 0.000 1.229 126 W CB 2.163 31.658 29.460 0.060 0.000 1.397 126 W HN 0.181 nan 8.180 nan 0.000 0.479 127 I N 3.213 123.975 120.570 0.320 0.000 2.582 127 I HA 0.387 4.555 4.170 -0.002 0.000 0.292 127 I C -0.267 176.054 176.117 0.339 0.000 1.066 127 I CA -0.896 60.553 61.300 0.248 0.000 1.053 127 I CB 2.335 40.283 38.000 -0.088 0.000 1.241 127 I HN 0.198 nan 8.210 nan 0.000 0.421 128 K N 4.027 124.549 120.400 0.205 0.000 2.482 128 K HA 0.468 4.787 4.320 -0.002 0.000 0.257 128 K C -0.808 175.697 176.600 -0.157 0.000 0.969 128 K CA -1.038 55.290 56.287 0.069 0.000 0.842 128 K CB 1.693 34.142 32.500 -0.085 0.000 1.359 128 K HN 0.561 nan 8.250 nan 0.000 0.441 129 N N 1.089 119.614 118.700 -0.291 0.000 2.727 129 N HA -0.197 4.542 4.740 -0.002 0.000 0.251 129 N C -1.094 174.272 175.510 -0.239 0.000 1.040 129 N CA 0.416 53.329 53.050 -0.229 0.000 0.712 129 N CB -1.076 37.349 38.487 -0.104 0.000 0.912 129 N HN 0.429 nan 8.380 nan 0.000 0.545 130 L N 0.242 121.132 121.223 -0.556 0.000 2.281 130 L HA 0.541 4.879 4.340 -0.002 0.000 0.285 130 L C -0.376 176.440 176.870 -0.089 0.000 1.074 130 L CA -0.378 54.285 54.840 -0.296 0.000 0.817 130 L CB 1.502 43.249 42.059 -0.519 0.000 1.168 130 L HN 0.013 nan 8.230 nan 0.000 0.434 131 V N 4.789 124.763 119.914 0.101 0.000 2.760 131 V HA 0.377 4.496 4.120 -0.002 0.000 0.309 131 V C -0.731 175.520 176.094 0.261 0.000 1.077 131 V CA -0.779 61.648 62.300 0.212 0.000 0.910 131 V CB 1.682 33.709 31.823 0.341 0.000 1.008 131 V HN 0.777 nan 8.190 nan 0.000 0.424 132 H N 2.358 121.475 119.070 0.077 0.000 2.458 132 H HA 0.635 5.189 4.556 -0.002 0.000 0.330 132 H C -0.762 174.598 175.328 0.054 0.000 1.111 132 H CA -0.019 56.006 56.048 -0.038 0.000 1.245 132 H CB 2.028 31.424 29.762 -0.609 0.000 1.456 132 H HN 0.697 nan 8.280 nan 0.000 0.488 133 S N 2.210 117.576 115.700 -0.557 0.000 2.503 133 S HA 0.131 4.600 4.470 -0.002 0.000 0.301 133 S C 1.190 175.332 174.600 -0.763 0.000 1.087 133 S CA -0.130 57.659 58.200 -0.685 0.000 1.042 133 S CB 1.104 63.950 63.200 -0.589 0.000 1.043 133 S HN 0.816 nan 8.310 nan 0.000 0.489 134 T N 1.685 116.003 114.554 -0.393 0.000 3.035 134 T HA 0.212 4.561 4.350 -0.002 0.000 0.268 134 T C 1.010 175.635 174.700 -0.124 0.000 1.109 134 T CA 0.533 62.567 62.100 -0.110 0.000 1.119 134 T CB -0.500 68.356 68.868 -0.019 0.000 0.900 134 T HN 0.668 nan 8.240 nan 0.000 0.503 135 G N 1.298 109.971 108.800 -0.211 0.000 2.557 135 G HA2 0.507 4.465 3.960 -0.002 0.000 0.302 135 G HA3 0.507 4.465 3.960 -0.002 0.000 0.302 135 G C -0.124 174.755 174.900 -0.036 0.000 1.311 135 G CA -0.321 44.715 45.100 -0.106 0.000 1.030 135 G HN 0.538 nan 8.290 nan 0.000 0.509 136 S N -1.282 114.429 115.700 0.018 0.000 2.632 136 S HA 0.485 4.954 4.470 -0.002 0.000 0.267 136 S C 1.625 176.297 174.600 0.119 0.000 1.276 136 S CA 0.305 58.538 58.200 0.055 0.000 0.998 136 S CB 1.422 64.650 63.200 0.046 0.000 0.953 136 S HN 1.255 nan 8.310 nan 0.000 0.547 137 A N 0.879 123.759 122.820 0.100 0.000 1.933 137 A HA -0.082 4.236 4.320 -0.002 0.000 0.218 137 A C 1.721 179.375 177.584 0.118 0.000 1.175 137 A CA 1.660 53.755 52.037 0.098 0.000 0.628 137 A CB -1.056 17.954 19.000 0.017 0.000 0.814 137 A HN 0.873 nan 8.150 nan 0.000 0.444 138 D N 0.180 120.631 120.400 0.084 0.000 2.219 138 D HA -0.077 4.561 4.640 -0.002 0.000 0.205 138 D C 0.391 176.747 176.300 0.093 0.000 0.970 138 D CA 1.030 55.073 54.000 0.072 0.000 0.851 138 D CB -0.205 40.623 40.800 0.047 0.000 0.943 138 D HN 0.384 nan 8.370 nan 0.000 0.488 139 D N -0.635 119.832 120.400 0.112 0.000 2.368 139 D HA 0.002 4.640 4.640 -0.002 0.000 0.218 139 D C -0.028 176.368 176.300 0.161 0.000 1.112 139 D CA -0.328 53.734 54.000 0.103 0.000 0.834 139 D CB -0.252 40.584 40.800 0.061 0.000 0.953 139 D HN 0.102 nan 8.370 nan 0.000 0.505 140 F N 1.881 121.876 119.950 0.075 0.000 2.494 140 F HA 0.067 4.592 4.527 -0.003 0.000 0.369 140 F C 0.189 176.052 175.800 0.105 0.000 1.098 140 F CA -0.275 57.813 58.000 0.147 0.000 1.154 140 F CB 0.548 39.605 39.000 0.095 0.000 1.103 140 F HN -0.334 nan 8.300 nan 0.000 0.549 141 V N 6.032 125.893 119.914 -0.087 0.000 2.334 141 V HA 0.059 4.178 4.120 -0.002 0.000 0.267 141 V C -0.156 175.667 176.094 -0.452 0.000 1.040 141 V CA -0.795 61.391 62.300 -0.189 0.000 0.866 141 V CB 0.801 32.505 31.823 -0.197 0.000 1.019 141 V HN 0.527 nan 8.190 nan 0.000 0.468 142 D N 8.147 128.504 120.400 -0.071 0.000 2.349 142 D HA 0.149 4.787 4.640 -0.002 0.000 0.266 142 D C -0.763 175.453 176.300 -0.140 0.000 1.293 142 D CA -1.565 52.468 54.000 0.055 0.000 0.926 142 D CB 1.593 42.501 40.800 0.179 0.000 1.090 142 D HN 0.310 nan 8.370 nan 0.000 0.502 143 P HA -0.012 nan 4.420 nan 0.000 0.229 143 P C 0.799 178.053 177.300 -0.076 0.000 1.160 143 P CA 0.319 63.295 63.100 -0.206 0.000 0.777 143 P CB 0.445 31.996 31.700 -0.248 0.000 0.814 144 I N 0.000 120.559 120.570 -0.019 0.000 2.984 144 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 144 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 144 I CB 0.000 38.002 38.000 0.004 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494