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 3lm1_1_M DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.970 174.900 0.117 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 2 V N 1.973 121.993 119.914 0.177 0.000 2.432 2 V HA 0.474 4.594 4.120 -0.000 0.000 0.271 2 V C 1.130 177.330 176.094 0.176 0.000 1.046 2 V CA 0.157 62.592 62.300 0.225 0.000 0.945 2 V CB 0.581 32.587 31.823 0.304 0.000 0.992 2 V HN 1.061 nan 8.190 nan 0.000 0.471 3 T N 3.130 117.774 114.554 0.149 0.000 2.868 3 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 3 T C -0.606 174.212 174.700 0.196 0.000 1.028 3 T CA -0.316 61.846 62.100 0.103 0.000 1.059 3 T CB 0.906 69.824 68.868 0.084 0.000 0.991 3 T HN 0.695 nan 8.240 nan 0.000 0.531 4 F N -1.421 118.505 119.950 -0.040 0.000 2.668 4 F HA 0.760 5.287 4.527 -0.000 0.000 0.309 4 F C -1.752 174.040 175.800 -0.013 0.000 1.117 4 F CA -1.245 56.703 58.000 -0.087 0.000 0.951 4 F CB 1.864 40.548 39.000 -0.526 0.000 1.323 4 F HN 0.566 nan 8.300 nan 0.000 0.451 5 D N 1.850 122.369 120.400 0.198 0.000 2.365 5 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 5 D C -0.452 176.030 176.300 0.303 0.000 1.368 5 D CA -0.212 53.895 54.000 0.178 0.000 1.001 5 D CB 1.252 42.131 40.800 0.133 0.000 1.364 5 D HN 0.611 nan 8.370 nan 0.000 0.577 6 D N 2.020 122.663 120.400 0.406 0.000 2.219 6 D HA 0.166 4.806 4.640 -0.000 0.000 0.205 6 D C 1.403 177.764 176.300 0.101 0.000 0.970 6 D CA 1.598 55.830 54.000 0.387 0.000 0.851 6 D CB 0.065 41.207 40.800 0.570 0.000 0.943 6 D HN 0.764 nan 8.370 nan 0.000 0.488 7 G N -0.014 108.670 108.800 -0.192 0.000 2.627 7 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 7 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 7 G C -0.590 173.615 174.900 -1.159 0.000 1.331 7 G CA -0.306 44.424 45.100 -0.616 0.000 0.891 7 G HN 0.541 nan 8.290 nan 0.000 0.539 8 A N -0.851 121.312 122.820 -1.095 0.000 2.325 8 A HA 0.978 5.298 4.320 -0.000 0.000 0.333 8 A C -0.637 176.317 177.584 -1.049 0.000 1.155 8 A CA -0.228 51.283 52.037 -0.876 0.000 0.814 8 A CB 1.168 19.898 19.000 -0.449 0.000 1.206 8 A HN 1.408 nan 8.150 nan 0.000 0.482 9 Y N -0.963 119.074 120.300 -0.438 0.000 3.068 9 Y HA 0.489 5.039 4.550 -0.000 0.000 0.302 9 Y C 1.638 177.457 175.900 -0.134 0.000 1.610 9 Y CA 0.204 58.104 58.100 -0.334 0.000 1.078 9 Y CB 0.952 39.152 38.460 -0.433 0.000 1.418 9 Y HN 0.606 nan 8.280 nan 0.000 0.525 10 T N -2.141 112.492 114.554 0.131 0.000 3.092 10 T HA 0.639 4.989 4.350 -0.000 0.000 0.258 10 T C 0.325 175.151 174.700 0.210 0.000 1.031 10 T CA 0.323 62.502 62.100 0.132 0.000 0.925 10 T CB -0.295 68.650 68.868 0.129 0.000 1.036 10 T HN 1.092 nan 8.240 nan 0.000 0.544 11 G N 0.626 109.553 108.800 0.212 0.000 2.324 11 G HA2 0.436 4.396 3.960 -0.000 0.000 0.293 11 G HA3 0.436 4.396 3.960 -0.000 0.000 0.293 11 G C -2.204 172.793 174.900 0.161 0.000 1.297 11 G CA -1.061 44.193 45.100 0.258 0.000 0.853 11 G HN 0.331 nan 8.290 nan 0.000 0.535 12 I N 0.338 120.992 120.570 0.141 0.000 2.466 12 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 12 I C 0.930 177.013 176.117 -0.058 0.000 1.026 12 I CA -0.783 60.533 61.300 0.027 0.000 1.078 12 I CB 2.456 40.534 38.000 0.130 0.000 1.249 12 I HN 0.627 nan 8.210 nan 0.000 0.429 13 R N 2.606 122.984 120.500 -0.202 0.000 2.167 13 R HA 0.258 4.598 4.340 -0.000 0.000 0.201 13 R C 0.165 176.393 176.300 -0.120 0.000 1.024 13 R CA 0.343 56.357 56.100 -0.142 0.000 1.053 13 R CB 0.799 30.969 30.300 -0.217 0.000 0.987 13 R HN 0.591 nan 8.270 nan 0.000 0.493 14 E N 0.354 120.433 120.200 -0.202 0.000 2.363 14 E HA 0.342 4.692 4.350 -0.000 0.000 0.281 14 E C -1.603 174.808 176.600 -0.316 0.000 0.953 14 E CA -0.477 55.782 56.400 -0.234 0.000 0.778 14 E CB 1.857 31.437 29.700 -0.200 0.000 1.220 14 E HN -0.042 nan 8.360 nan 0.000 0.431 15 I N 3.470 123.828 120.570 -0.354 0.000 2.439 15 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 15 I C -0.914 175.009 176.117 -0.323 0.000 1.021 15 I CA -0.916 60.145 61.300 -0.399 0.000 1.091 15 I CB 1.632 39.288 38.000 -0.573 0.000 1.242 15 I HN 0.314 nan 8.210 nan 0.000 0.439 16 N N 7.715 126.255 118.700 -0.266 0.000 2.372 16 N HA 0.634 5.374 4.740 -0.000 0.000 0.285 16 N C -1.087 174.339 175.510 -0.140 0.000 1.008 16 N CA -0.272 52.622 53.050 -0.260 0.000 0.880 16 N CB 2.317 40.660 38.487 -0.240 0.000 1.239 16 N HN 0.466 nan 8.380 nan 0.000 0.484 17 F N -1.209 118.590 119.950 -0.252 0.000 2.662 17 F HA 0.603 5.130 4.527 -0.000 0.000 0.312 17 F C -0.535 175.181 175.800 -0.140 0.000 1.113 17 F CA -1.092 56.784 58.000 -0.207 0.000 0.951 17 F CB 1.315 40.204 39.000 -0.185 0.000 1.344 17 F HN 0.114 nan 8.300 nan 0.000 0.462 18 E N 0.691 120.928 120.200 0.063 0.000 2.212 18 E HA 0.543 4.893 4.350 -0.000 0.000 0.270 18 E C -1.820 174.911 176.600 0.219 0.000 0.956 18 E CA -0.958 55.408 56.400 -0.056 0.000 0.825 18 E CB 2.489 31.974 29.700 -0.358 0.000 1.167 18 E HN 0.684 nan 8.360 nan 0.000 0.400 19 Y N -0.747 119.691 120.300 0.230 0.000 2.609 19 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 19 Y C -1.521 174.678 175.900 0.499 0.000 1.129 19 Y CA -1.261 57.072 58.100 0.389 0.000 1.040 19 Y CB 1.471 40.170 38.460 0.398 0.000 1.310 19 Y HN 0.332 nan 8.280 nan 0.000 0.460 20 N N 1.165 120.247 118.700 0.638 0.000 2.480 20 N HA 0.206 4.946 4.740 -0.000 0.000 0.289 20 N C -0.463 175.263 175.510 0.360 0.000 1.073 20 N CA -0.253 53.032 53.050 0.392 0.000 0.885 20 N CB 2.249 40.926 38.487 0.316 0.000 1.421 20 N HN 0.809 nan 8.380 nan 0.000 0.503 21 S N 2.155 118.048 115.700 0.322 0.000 2.488 21 S HA -0.101 4.369 4.470 -0.000 0.000 0.246 21 S C 0.979 175.659 174.600 0.133 0.000 0.992 21 S CA 1.098 59.440 58.200 0.236 0.000 0.963 21 S CB 0.126 63.444 63.200 0.198 0.000 0.754 21 S HN 0.662 nan 8.310 nan 0.000 0.519 22 E N -0.351 119.918 120.200 0.115 0.000 2.490 22 E HA 0.042 4.392 4.350 -0.000 0.000 0.209 22 E C 1.614 178.234 176.600 0.033 0.000 0.971 22 E CA 0.787 57.224 56.400 0.062 0.000 0.988 22 E CB 0.549 30.280 29.700 0.052 0.000 1.029 22 E HN 0.636 nan 8.360 nan 0.000 0.496 23 T N -1.587 113.001 114.554 0.057 0.000 2.638 23 T HA 0.703 5.053 4.350 -0.000 0.000 0.169 23 T C 0.585 175.212 174.700 -0.121 0.000 0.790 23 T CA 0.153 62.201 62.100 -0.087 0.000 1.151 23 T CB 0.431 69.281 68.868 -0.029 0.000 2.581 23 T HN 0.054 nan 8.240 nan 0.000 0.391 24 A N -0.188 122.603 122.820 -0.047 0.000 2.791 24 A HA 0.671 4.991 4.320 -0.000 0.000 0.309 24 A C -1.382 176.423 177.584 0.368 0.000 1.200 24 A CA -0.856 51.225 52.037 0.073 0.000 0.635 24 A CB 0.147 19.064 19.000 -0.138 0.000 1.393 24 A HN 0.535 nan 8.150 nan 0.000 0.557 25 I N 1.615 122.373 120.570 0.313 0.000 2.529 25 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 25 I C 1.219 177.446 176.117 0.184 0.000 1.082 25 I CA 0.862 62.331 61.300 0.281 0.000 1.406 25 I CB 0.192 38.286 38.000 0.156 0.000 1.405 25 I HN 0.839 nan 8.210 nan 0.000 0.548 26 G N 4.711 113.398 108.800 -0.189 0.000 3.411 26 G HA2 0.458 4.418 3.960 -0.000 0.000 0.186 26 G HA3 0.458 4.418 3.960 -0.000 0.000 0.186 26 G C 0.395 175.064 174.900 -0.384 0.000 1.766 26 G CA -0.024 44.639 45.100 -0.729 0.000 0.971 26 G HN 0.718 nan 8.290 nan 0.000 0.590 27 G N -1.141 107.398 108.800 -0.435 0.000 2.634 27 G HA2 0.483 4.443 3.960 -0.000 0.000 0.255 27 G HA3 0.483 4.443 3.960 -0.000 0.000 0.255 27 G C -1.213 173.598 174.900 -0.150 0.000 1.205 27 G CA -0.010 44.949 45.100 -0.236 0.000 0.884 27 G HN 0.891 nan 8.290 nan 0.000 0.549 28 L N -0.359 120.765 121.223 -0.166 0.000 2.482 28 L HA 0.820 5.160 4.340 -0.000 0.000 0.263 28 L C -0.645 176.103 176.870 -0.203 0.000 0.957 28 L CA -0.935 53.806 54.840 -0.164 0.000 0.836 28 L CB 2.371 44.297 42.059 -0.222 0.000 1.324 28 L HN 0.653 nan 8.230 nan 0.000 0.406 29 R N 3.756 124.130 120.500 -0.210 0.000 2.514 29 R HA 0.815 5.155 4.340 -0.000 0.000 0.296 29 R C -2.180 173.958 176.300 -0.269 0.000 1.012 29 R CA -0.455 55.507 56.100 -0.230 0.000 0.897 29 R CB 1.916 32.082 30.300 -0.224 0.000 1.184 29 R HN 0.467 nan 8.270 nan 0.000 0.440 30 V N 3.560 123.303 119.914 -0.285 0.000 2.513 30 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 30 V C -0.328 175.476 176.094 -0.484 0.000 1.035 30 V CA -0.658 61.358 62.300 -0.474 0.000 0.889 30 V CB 2.133 33.528 31.823 -0.713 0.000 0.988 30 V HN 0.856 nan 8.190 nan 0.000 0.440 31 T N 4.864 119.140 114.554 -0.464 0.000 2.801 31 T HA 0.547 4.897 4.350 -0.000 0.000 0.306 31 T C -0.619 173.852 174.700 -0.382 0.000 1.020 31 T CA -0.059 61.852 62.100 -0.316 0.000 0.948 31 T CB -0.004 68.733 68.868 -0.218 0.000 0.962 31 T HN 0.408 nan 8.240 nan 0.000 0.465 32 Y N 1.471 121.643 120.300 -0.215 0.000 2.408 32 Y HA 0.457 5.007 4.550 -0.000 0.000 0.324 32 Y C 0.806 176.553 175.900 -0.256 0.000 1.302 32 Y CA -1.099 56.832 58.100 -0.282 0.000 1.384 32 Y CB 0.725 38.816 38.460 -0.614 0.000 1.367 32 Y HN 0.512 nan 8.280 nan 0.000 0.525 33 D N 0.481 120.811 120.400 -0.117 0.000 2.192 33 D HA 0.413 5.053 4.640 -0.000 0.000 0.246 33 D C -1.797 174.512 176.300 0.014 0.000 1.042 33 D CA -0.466 53.378 54.000 -0.261 0.000 0.847 33 D CB 1.064 41.340 40.800 -0.874 0.000 1.186 33 D HN 0.335 nan 8.370 nan 0.000 0.461 34 L N 3.955 125.228 121.223 0.084 0.000 2.401 34 L HA 0.455 4.795 4.340 -0.000 0.000 0.263 34 L C -0.784 176.151 176.870 0.107 0.000 1.004 34 L CA -0.284 54.632 54.840 0.126 0.000 0.881 34 L CB -0.000 42.167 42.059 0.180 0.000 1.219 34 L HN 0.710 nan 8.230 nan 0.000 0.441 35 N N 3.907 122.668 118.700 0.102 0.000 2.738 35 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 35 N C 0.987 176.572 175.510 0.124 0.000 1.047 35 N CA 0.861 53.972 53.050 0.103 0.000 0.707 35 N CB -1.075 37.455 38.487 0.071 0.000 0.937 35 N HN 1.186 nan 8.380 nan 0.000 0.545 36 G N -2.319 106.585 108.800 0.175 0.000 2.253 36 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 36 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 36 G C 0.018 175.007 174.900 0.148 0.000 0.998 36 G CA 0.681 45.901 45.100 0.200 0.000 0.621 36 G HN 0.284 nan 8.290 nan 0.000 0.524 37 M N 1.740 121.403 119.600 0.106 0.000 2.508 37 M HA 0.489 4.969 4.480 -0.000 0.000 0.327 37 M C -2.370 173.967 176.300 0.061 0.000 1.160 37 M CA -3.357 51.991 55.300 0.081 0.000 0.980 37 M CB 1.197 33.847 32.600 0.083 0.000 1.693 37 M HN -0.017 nan 8.290 nan 0.000 0.452 38 P HA 0.163 nan 4.420 nan 0.000 0.268 38 P C -1.191 176.158 177.300 0.082 0.000 1.205 38 P CA 0.027 63.128 63.100 0.003 0.000 0.771 38 P CB 0.421 32.101 31.700 -0.034 0.000 0.858 39 F N 3.598 123.505 119.950 -0.072 0.000 2.716 39 F HA 0.251 4.778 4.527 -0.000 0.000 0.354 39 F C -0.957 174.793 175.800 -0.083 0.000 1.168 39 F CA -1.010 56.965 58.000 -0.042 0.000 1.045 39 F CB 1.082 40.089 39.000 0.011 0.000 1.311 39 F HN -0.049 nan 8.300 nan 0.000 0.477 40 V N 6.782 126.561 119.914 -0.225 0.000 2.415 40 V HA 0.522 4.642 4.120 -0.000 0.000 0.267 40 V C 0.830 176.855 176.094 -0.114 0.000 1.042 40 V CA -0.007 62.197 62.300 -0.159 0.000 1.000 40 V CB 0.117 31.819 31.823 -0.201 0.000 1.015 40 V HN 0.895 nan 8.190 nan 0.000 0.478 41 A N 4.301 127.189 122.820 0.113 0.000 2.280 41 A HA 0.409 4.729 4.320 -0.000 0.000 0.268 41 A C 0.476 178.073 177.584 0.021 0.000 1.111 41 A CA -0.457 51.731 52.037 0.252 0.000 0.814 41 A CB 0.218 19.476 19.000 0.430 0.000 1.093 41 A HN 0.865 nan 8.150 nan 0.000 0.498 42 E N -0.125 120.088 120.200 0.021 0.000 2.442 42 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 42 E C -0.875 175.383 176.600 -0.571 0.000 1.004 42 E CA -0.168 56.097 56.400 -0.225 0.000 0.928 42 E CB 0.408 30.016 29.700 -0.154 0.000 0.937 42 E HN 0.505 nan 8.360 nan 0.000 0.446 43 D N 2.781 122.892 120.400 -0.481 0.000 2.295 43 D HA 0.106 4.745 4.640 -0.000 0.000 0.248 43 D C -1.290 174.653 176.300 -0.595 0.000 1.154 43 D CA -0.178 53.544 54.000 -0.464 0.000 0.857 43 D CB 0.382 41.024 40.800 -0.264 0.000 1.117 43 D HN 0.407 nan 8.370 nan 0.000 0.468 44 H N 3.053 121.963 119.070 -0.266 0.000 2.724 44 H HA 0.284 4.840 4.556 -0.000 0.000 0.278 44 H C 0.068 175.261 175.328 -0.225 0.000 1.159 44 H CA -0.584 55.283 56.048 -0.302 0.000 1.254 44 H CB 0.651 30.009 29.762 -0.673 0.000 1.412 44 H HN 0.052 nan 8.280 nan 0.000 0.488 45 K N 1.427 121.786 120.400 -0.068 0.000 2.118 45 K HA 0.258 4.578 4.320 -0.000 0.000 0.264 45 K C 0.485 177.078 176.600 -0.011 0.000 1.000 45 K CA -0.615 55.637 56.287 -0.058 0.000 0.929 45 K CB 1.361 33.837 32.500 -0.041 0.000 1.021 45 K HN 0.434 nan 8.250 nan 0.000 0.463 46 S N 1.086 116.745 115.700 -0.068 0.000 2.592 46 S HA 0.148 4.618 4.470 -0.000 0.000 0.271 46 S C 0.925 175.576 174.600 0.086 0.000 1.326 46 S CA -0.566 57.582 58.200 -0.087 0.000 1.024 46 S CB 0.210 63.309 63.200 -0.168 0.000 0.921 46 S HN 0.551 nan 8.310 nan 0.000 0.527 47 F N 1.797 121.589 119.950 -0.262 0.000 2.365 47 F HA 0.093 4.620 4.527 0.000 0.000 0.300 47 F C 1.090 176.627 175.800 -0.439 0.000 1.090 47 F CA -0.040 57.760 58.000 -0.334 0.000 1.408 47 F CB -0.042 38.724 39.000 -0.390 0.000 1.060 47 F HN 0.552 nan 8.300 nan 0.000 0.534 48 I N -2.870 117.540 120.570 -0.267 0.000 3.436 48 I HA 0.607 4.777 4.170 -0.000 0.000 0.300 48 I C 0.060 176.170 176.117 -0.012 0.000 1.131 48 I CA -0.748 60.393 61.300 -0.265 0.000 1.001 48 I CB 1.726 39.421 38.000 -0.509 0.000 1.305 48 I HN -0.258 nan 8.210 nan 0.000 0.494 49 T N -2.973 111.523 114.554 -0.097 0.000 2.724 49 T HA 0.713 5.063 4.350 -0.000 0.000 0.274 49 T C 0.551 175.065 174.700 -0.310 0.000 0.984 49 T CA -0.384 61.686 62.100 -0.050 0.000 1.024 49 T CB 0.977 69.819 68.868 -0.043 0.000 1.320 49 T HN 1.942 nan 8.240 nan 0.000 0.555 50 G N -0.045 108.618 108.800 -0.228 0.000 2.131 50 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.201 50 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.201 50 G C -0.341 174.327 174.900 -0.386 0.000 1.000 50 G CA -0.332 44.592 45.100 -0.294 0.000 0.680 50 G HN 0.629 nan 8.290 nan 0.000 0.514 51 F N 0.117 120.034 119.950 -0.055 0.000 2.457 51 F HA 0.681 5.208 4.527 -0.000 0.000 0.330 51 F C 0.943 176.618 175.800 -0.208 0.000 1.069 51 F CA -0.771 57.170 58.000 -0.098 0.000 1.009 51 F CB 1.203 40.166 39.000 -0.062 0.000 1.276 51 F HN -0.174 nan 8.300 nan 0.000 0.492 52 K N 2.271 122.558 120.400 -0.189 0.000 2.334 52 K HA 0.362 4.682 4.320 -0.000 0.000 0.265 52 K C -2.663 173.655 176.600 -0.471 0.000 1.039 52 K CA -1.762 54.278 56.287 -0.412 0.000 0.920 52 K CB 1.163 33.248 32.500 -0.691 0.000 1.160 52 K HN 0.135 nan 8.250 nan 0.000 0.451 53 P HA 0.027 nan 4.420 nan 0.000 0.271 53 P C -1.028 176.099 177.300 -0.287 0.000 1.218 53 P CA -0.474 62.472 63.100 -0.257 0.000 0.780 53 P CB 0.906 32.497 31.700 -0.183 0.000 0.901 54 V N 3.224 122.862 119.914 -0.459 0.000 2.638 54 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 54 V C -1.227 174.532 176.094 -0.559 0.000 1.052 54 V CA -0.717 61.263 62.300 -0.534 0.000 0.885 54 V CB 1.667 32.918 31.823 -0.954 0.000 0.999 54 V HN 0.357 nan 8.190 nan 0.000 0.424 55 K N 7.608 127.790 120.400 -0.363 0.000 2.464 55 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 55 K C -0.909 175.511 176.600 -0.300 0.000 1.000 55 K CA -0.389 55.711 56.287 -0.312 0.000 0.951 55 K CB 1.771 34.144 32.500 -0.212 0.000 1.183 55 K HN 0.629 nan 8.250 nan 0.000 0.445 56 I N 2.529 122.861 120.570 -0.396 0.000 2.281 56 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 56 I C -0.095 175.791 176.117 -0.386 0.000 1.085 56 I CA -0.113 60.876 61.300 -0.520 0.000 1.257 56 I CB 0.910 38.472 38.000 -0.730 0.000 1.430 56 I HN 0.414 nan 8.210 nan 0.000 0.489 57 S N 7.639 123.187 115.700 -0.254 0.000 2.404 57 S HA 0.467 4.937 4.470 -0.000 0.000 0.309 57 S C 0.029 174.585 174.600 -0.073 0.000 1.076 57 S CA -0.598 57.520 58.200 -0.137 0.000 1.095 57 S CB 0.382 63.540 63.200 -0.070 0.000 0.972 57 S HN 0.364 nan 8.310 nan 0.000 0.484 58 L N 2.613 123.806 121.223 -0.050 0.000 2.375 58 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 58 L C 1.097 178.040 176.870 0.121 0.000 1.107 58 L CA -0.394 54.481 54.840 0.058 0.000 0.806 58 L CB 0.593 42.706 42.059 0.089 0.000 1.146 58 L HN 0.583 nan 8.230 nan 0.000 0.447 59 E N 2.821 123.105 120.200 0.139 0.000 1.979 59 E HA 0.043 4.393 4.350 -0.000 0.000 0.285 59 E C -0.369 176.335 176.600 0.174 0.000 1.188 59 E CA -0.649 55.830 56.400 0.133 0.000 1.214 59 E CB 0.065 29.821 29.700 0.093 0.000 1.210 59 E HN 0.336 nan 8.360 nan 0.000 0.477 60 F N 4.084 124.075 119.950 0.070 0.000 2.594 60 F HA -0.139 4.388 4.527 -0.000 0.000 0.384 60 F C -1.635 174.222 175.800 0.094 0.000 1.060 60 F CA 0.091 58.145 58.000 0.091 0.000 1.278 60 F CB 0.268 39.312 39.000 0.072 0.000 0.977 60 F HN 0.565 nan 8.300 nan 0.000 0.576 61 P HA -0.289 nan 4.420 nan 0.000 0.397 61 P C 1.274 178.525 177.300 -0.082 0.000 0.502 61 P CA 2.650 65.445 63.100 -0.510 0.000 1.866 61 P CB -1.421 30.026 31.700 -0.422 0.000 0.854 62 S N -0.504 115.185 115.700 -0.019 0.000 2.399 62 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 62 S C 0.763 175.428 174.600 0.109 0.000 1.022 62 S CA 1.290 59.530 58.200 0.066 0.000 0.983 62 S CB -0.249 62.970 63.200 0.032 0.000 0.803 62 S HN 0.431 nan 8.310 nan 0.000 0.480 63 E N 0.252 120.514 120.200 0.103 0.000 2.166 63 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 63 E C -1.470 175.237 176.600 0.180 0.000 0.941 63 E CA -1.061 55.365 56.400 0.043 0.000 0.784 63 E CB 1.130 30.874 29.700 0.073 0.000 1.115 63 E HN 0.573 nan 8.360 nan 0.000 0.399 64 Y N 1.095 121.485 120.300 0.149 0.000 2.609 64 Y HA 0.459 5.009 4.550 -0.000 0.000 0.336 64 Y C -0.871 175.145 175.900 0.194 0.000 1.129 64 Y CA -1.320 56.888 58.100 0.180 0.000 1.040 64 Y CB 0.414 38.970 38.460 0.160 0.000 1.310 64 Y HN 0.291 nan 8.280 nan 0.000 0.460 65 I N 3.045 123.836 120.570 0.368 0.000 2.533 65 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 65 I C 0.972 177.295 176.117 0.343 0.000 1.109 65 I CA -0.250 61.252 61.300 0.336 0.000 1.412 65 I CB 1.199 39.442 38.000 0.405 0.000 1.396 65 I HN 0.793 nan 8.210 nan 0.000 0.543 66 V N 1.678 121.737 119.914 0.241 0.000 3.605 66 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 66 V C 0.279 176.476 176.094 0.171 0.000 1.386 66 V CA 0.183 62.613 62.300 0.216 0.000 1.053 66 V CB -0.110 31.799 31.823 0.144 0.000 0.857 66 V HN 0.890 nan 8.190 nan 0.000 0.436 67 E N -0.319 119.988 120.200 0.178 0.000 2.422 67 E HA 0.563 4.913 4.350 -0.000 0.000 0.289 67 E C -2.225 174.448 176.600 0.122 0.000 0.985 67 E CA -0.493 55.985 56.400 0.131 0.000 0.812 67 E CB 2.735 32.478 29.700 0.073 0.000 1.226 67 E HN 0.012 nan 8.360 nan 0.000 0.419 68 V N 3.208 123.178 119.914 0.093 0.000 2.540 68 V HA 0.711 4.831 4.120 -0.000 0.000 0.302 68 V C -0.405 175.652 176.094 -0.062 0.000 1.035 68 V CA -0.156 62.131 62.300 -0.022 0.000 0.873 68 V CB 1.522 33.438 31.823 0.154 0.000 0.992 68 V HN 0.781 nan 8.190 nan 0.000 0.428 69 S N 2.763 118.291 115.700 -0.288 0.000 2.671 69 S HA 1.041 5.511 4.470 -0.000 0.000 0.277 69 S C -0.331 173.769 174.600 -0.833 0.000 1.165 69 S CA -0.123 57.718 58.200 -0.598 0.000 0.822 69 S CB 2.291 65.247 63.200 -0.406 0.000 1.150 69 S HN 1.679 nan 8.310 nan 0.000 0.479 70 G N -0.560 107.465 108.800 -1.292 0.000 2.323 70 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 70 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 70 G C -2.615 171.936 174.900 -0.581 0.000 1.278 70 G CA -0.720 43.978 45.100 -0.669 0.000 0.860 70 G HN 0.681 nan 8.290 nan 0.000 0.504 71 Y N -0.996 119.317 120.300 0.021 0.000 2.446 71 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 71 Y C 0.280 176.362 175.900 0.303 0.000 0.984 71 Y CA -0.732 57.463 58.100 0.159 0.000 1.058 71 Y CB 2.593 41.091 38.460 0.063 0.000 1.220 71 Y HN 0.371 nan 8.280 nan 0.000 0.455 72 V N 2.368 122.518 119.914 0.394 0.000 2.581 72 V HA 0.958 5.078 4.120 -0.000 0.000 0.303 72 V C 0.147 176.361 176.094 0.200 0.000 1.041 72 V CA -0.254 62.206 62.300 0.266 0.000 0.907 72 V CB 1.367 33.295 31.823 0.174 0.000 0.994 72 V HN 0.959 nan 8.190 nan 0.000 0.442 73 G N 3.365 112.250 108.800 0.143 0.000 2.554 73 G HA2 0.480 4.440 3.960 -0.000 0.000 0.306 73 G HA3 0.480 4.440 3.960 -0.000 0.000 0.306 73 G C -1.740 173.194 174.900 0.057 0.000 1.320 73 G CA -0.833 44.323 45.100 0.094 0.000 0.800 73 G HN 0.494 nan 8.290 nan 0.000 0.481 74 K N -0.408 120.008 120.400 0.025 0.000 2.164 74 K HA 0.688 5.008 4.320 -0.000 0.000 0.258 74 K C -1.214 175.356 176.600 -0.050 0.000 0.951 74 K CA -0.693 55.599 56.287 0.009 0.000 0.844 74 K CB 2.483 34.987 32.500 0.006 0.000 1.099 74 K HN 0.213 nan 8.250 nan 0.000 0.435 75 V N 3.411 123.279 119.914 -0.076 0.000 2.567 75 V HA 0.104 4.224 4.120 -0.000 0.000 0.298 75 V C -0.267 175.816 176.094 -0.019 0.000 1.047 75 V CA -0.666 61.505 62.300 -0.215 0.000 0.880 75 V CB 1.378 32.779 31.823 -0.704 0.000 1.009 75 V HN 0.902 nan 8.190 nan 0.000 0.429 76 E N 3.360 123.588 120.200 0.047 0.000 2.791 76 E HA -0.280 4.070 4.350 -0.000 0.000 0.271 76 E C 1.223 177.888 176.600 0.109 0.000 1.044 76 E CA 1.173 57.673 56.400 0.167 0.000 0.814 76 E CB -1.468 28.455 29.700 0.372 0.000 1.400 76 E HN 1.750 nan 8.360 nan 0.000 0.423 77 G N -1.068 107.730 108.800 -0.002 0.000 2.195 77 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.246 77 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.246 77 G C -0.089 174.657 174.900 -0.257 0.000 0.984 77 G CA 0.413 45.415 45.100 -0.163 0.000 0.633 77 G HN 0.244 nan 8.290 nan 0.000 0.525 78 Y N 1.310 121.647 120.300 0.061 0.000 2.342 78 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 78 Y C 0.936 176.879 175.900 0.072 0.000 1.067 78 Y CA -0.353 57.802 58.100 0.093 0.000 1.128 78 Y CB 1.652 40.217 38.460 0.175 0.000 1.200 78 Y HN 0.007 nan 8.280 nan 0.000 0.464 79 T N 4.740 119.422 114.554 0.214 0.000 2.737 79 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 79 T C -0.124 174.695 174.700 0.199 0.000 0.922 79 T CA -0.419 61.773 62.100 0.154 0.000 1.079 79 T CB -0.348 68.586 68.868 0.111 0.000 0.892 79 T HN 0.555 nan 8.240 nan 0.000 0.514 80 V N 1.002 121.018 119.914 0.170 0.000 3.182 80 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 80 V C -0.912 175.291 176.094 0.182 0.000 1.240 80 V CA -1.524 60.894 62.300 0.197 0.000 1.063 80 V CB 1.485 33.448 31.823 0.234 0.000 1.076 80 V HN 0.501 nan 8.190 nan 0.000 0.446 81 I N 2.006 122.706 120.570 0.216 0.000 2.396 81 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 81 I C 1.435 177.686 176.117 0.223 0.000 1.056 81 I CA 0.387 61.843 61.300 0.260 0.000 1.365 81 I CB 0.850 39.031 38.000 0.302 0.000 1.407 81 I HN 0.631 nan 8.210 nan 0.000 0.509 82 R N 2.497 123.133 120.500 0.228 0.000 2.254 82 R HA 0.256 4.596 4.340 -0.000 0.000 0.193 82 R C 0.381 176.798 176.300 0.195 0.000 0.929 82 R CA 0.178 56.379 56.100 0.168 0.000 1.038 82 R CB 0.447 30.816 30.300 0.114 0.000 1.009 82 R HN 0.609 nan 8.270 nan 0.000 0.512 83 S N 0.144 115.987 115.700 0.238 0.000 2.556 83 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 83 S C -1.594 173.093 174.600 0.145 0.000 1.135 83 S CA -0.717 57.600 58.200 0.194 0.000 0.858 83 S CB 1.310 64.628 63.200 0.196 0.000 1.114 83 S HN 0.055 nan 8.310 nan 0.000 0.468 84 L N 2.243 123.513 121.223 0.078 0.000 2.445 84 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 84 L C -1.065 175.799 176.870 -0.010 0.000 0.974 84 L CA -0.597 54.195 54.840 -0.080 0.000 0.822 84 L CB 2.813 44.708 42.059 -0.275 0.000 1.339 84 L HN 0.681 nan 8.230 nan 0.000 0.409 85 T N 1.812 116.243 114.554 -0.205 0.000 2.937 85 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 85 T C -1.037 173.550 174.700 -0.189 0.000 0.991 85 T CA -0.351 61.715 62.100 -0.056 0.000 0.990 85 T CB 0.906 69.729 68.868 -0.076 0.000 0.991 85 T HN 0.118 nan 8.240 nan 0.000 0.440 86 F N 2.786 122.889 119.950 0.254 0.000 2.375 86 F HA 0.497 5.024 4.527 -0.000 0.000 0.361 86 F C 0.537 176.507 175.800 0.284 0.000 1.117 86 F CA -0.903 57.257 58.000 0.267 0.000 1.037 86 F CB 1.402 40.580 39.000 0.297 0.000 1.192 86 F HN 0.224 nan 8.300 nan 0.000 0.452 87 K N 2.921 123.505 120.400 0.307 0.000 2.206 87 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 87 K C -0.121 176.604 176.600 0.208 0.000 0.967 87 K CA -0.360 56.048 56.287 0.202 0.000 0.844 87 K CB 1.217 33.774 32.500 0.095 0.000 1.099 87 K HN 0.762 nan 8.250 nan 0.000 0.441 88 T N -0.393 114.254 114.554 0.156 0.000 2.870 88 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 88 T C 1.004 175.665 174.700 -0.066 0.000 1.000 88 T CA -0.742 61.400 62.100 0.070 0.000 0.982 88 T CB 0.814 69.760 68.868 0.130 0.000 1.249 88 T HN 0.673 nan 8.240 nan 0.000 0.589 89 N N 0.107 118.659 118.700 -0.248 0.000 2.521 89 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 89 N C 0.883 176.309 175.510 -0.140 0.000 1.146 89 N CA 0.172 53.076 53.050 -0.243 0.000 0.893 89 N CB -0.035 38.163 38.487 -0.481 0.000 0.975 89 N HN 0.409 nan 8.380 nan 0.000 0.451 90 K N -0.109 120.229 120.400 -0.103 0.000 2.306 90 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 90 K C 0.948 177.503 176.600 -0.075 0.000 1.083 90 K CA 0.660 56.908 56.287 -0.064 0.000 0.959 90 K CB 0.653 33.135 32.500 -0.030 0.000 0.994 90 K HN 0.612 nan 8.250 nan 0.000 0.492 91 Q N -0.994 118.744 119.800 -0.103 0.000 2.737 91 Q HA 0.365 4.705 4.340 -0.000 0.000 0.307 91 Q C -1.336 174.530 176.000 -0.224 0.000 0.905 91 Q CA -0.791 54.900 55.803 -0.186 0.000 0.753 91 Q CB 1.278 29.845 28.738 -0.286 0.000 1.463 91 Q HN -0.211 nan 8.270 nan 0.000 0.455 92 T N 1.520 115.918 114.554 -0.260 0.000 2.786 92 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 92 T C -1.449 173.091 174.700 -0.266 0.000 0.992 92 T CA -0.286 61.716 62.100 -0.164 0.000 0.954 92 T CB 0.161 68.984 68.868 -0.076 0.000 0.934 92 T HN 0.354 nan 8.240 nan 0.000 0.440 93 Y N 2.574 122.976 120.300 0.171 0.000 2.632 93 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 93 Y C 1.626 177.606 175.900 0.132 0.000 1.237 93 Y CA -0.595 57.658 58.100 0.255 0.000 1.595 93 Y CB -0.369 38.352 38.460 0.435 0.000 1.508 93 Y HN 0.916 nan 8.280 nan 0.000 0.480 94 G N 4.520 113.285 108.800 -0.060 0.000 3.377 94 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.230 94 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.230 94 G C -2.283 172.321 174.900 -0.494 0.000 1.240 94 G CA -1.049 43.900 45.100 -0.252 0.000 0.860 94 G HN 0.371 nan 8.290 nan 0.000 0.585 95 P HA 0.060 nan 4.420 nan 0.000 0.266 95 P C -1.201 175.792 177.300 -0.512 0.000 1.195 95 P CA 0.601 63.536 63.100 -0.276 0.000 0.768 95 P CB 0.282 31.896 31.700 -0.143 0.000 0.838 96 Y N 1.388 121.642 120.300 -0.076 0.000 2.361 96 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 96 Y C 1.169 176.951 175.900 -0.196 0.000 0.965 96 Y CA 0.252 58.139 58.100 -0.355 0.000 1.091 96 Y CB 2.177 40.445 38.460 -0.321 0.000 1.182 96 Y HN 0.887 nan 8.280 nan 0.000 0.450 97 G N 0.426 109.196 108.800 -0.050 0.000 2.428 97 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.202 97 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.202 97 G C -1.861 173.100 174.900 0.102 0.000 1.247 97 G CA -0.911 44.301 45.100 0.185 0.000 1.020 97 G HN 0.556 nan 8.290 nan 0.000 0.529 98 V N 1.589 121.556 119.914 0.089 0.000 2.348 98 V HA 0.497 4.617 4.120 -0.000 0.000 0.270 98 V C 1.245 177.286 176.094 -0.088 0.000 1.037 98 V CA 0.511 62.812 62.300 0.001 0.000 0.872 98 V CB 0.884 32.709 31.823 0.004 0.000 1.002 98 V HN 1.395 nan 8.190 nan 0.000 0.464 99 T N 1.226 115.645 114.554 -0.225 0.000 4.099 99 T HA 0.290 4.640 4.350 -0.000 0.000 0.223 99 T C 0.173 174.292 174.700 -0.967 0.000 0.968 99 T CA -0.462 61.267 62.100 -0.618 0.000 0.966 99 T CB -0.868 67.712 68.868 -0.481 0.000 1.328 99 T HN 0.524 nan 8.240 nan 0.000 0.783 100 N N 0.477 118.831 118.700 -0.577 0.000 2.262 100 N HA 0.741 5.481 4.740 -0.000 0.000 0.295 100 N C 0.441 175.949 175.510 -0.002 0.000 1.161 100 N CA 0.134 52.992 53.050 -0.319 0.000 0.767 100 N CB 2.148 40.550 38.487 -0.142 0.000 1.499 100 N HN 0.611 nan 8.380 nan 0.000 0.476 101 G N -0.113 108.768 108.800 0.135 0.000 2.408 101 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 101 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 101 G C -1.236 173.854 174.900 0.316 0.000 1.186 101 G CA -0.668 44.564 45.100 0.221 0.000 1.139 101 G HN 0.518 nan 8.290 nan 0.000 0.563 102 T N 4.636 119.334 114.554 0.239 0.000 2.749 102 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 102 T C -2.086 172.623 174.700 0.014 0.000 0.970 102 T CA -0.408 61.770 62.100 0.130 0.000 0.980 102 T CB 1.986 70.906 68.868 0.087 0.000 0.924 102 T HN 0.582 nan 8.240 nan 0.000 0.456 103 P HA 0.448 nan 4.420 nan 0.000 0.274 103 P C -0.996 176.197 177.300 -0.178 0.000 1.246 103 P CA -0.462 62.257 63.100 -0.636 0.000 0.795 103 P CB 0.604 31.861 31.700 -0.738 0.000 1.006 104 F N -1.957 117.825 119.950 -0.280 0.000 2.668 104 F HA 0.706 5.233 4.527 0.000 0.000 0.309 104 F C -1.479 174.251 175.800 -0.117 0.000 1.117 104 F CA -0.986 56.924 58.000 -0.150 0.000 0.951 104 F CB 1.409 40.348 39.000 -0.101 0.000 1.323 104 F HN 0.483 nan 8.300 nan 0.000 0.451 105 S N 2.330 118.070 115.700 0.067 0.000 2.535 105 S HA 0.710 5.180 4.470 -0.000 0.000 0.272 105 S C -2.244 172.418 174.600 0.104 0.000 1.149 105 S CA -0.716 57.477 58.200 -0.011 0.000 0.888 105 S CB 1.777 64.915 63.200 -0.102 0.000 1.110 105 S HN 1.435 nan 8.310 nan 0.000 0.463 106 L N 3.105 124.398 121.223 0.117 0.000 2.433 106 L HA 0.605 4.945 4.340 -0.000 0.000 0.256 106 L C -2.739 174.185 176.870 0.091 0.000 1.063 106 L CA -1.613 53.294 54.840 0.110 0.000 0.922 106 L CB 1.417 43.566 42.059 0.149 0.000 1.238 106 L HN 0.560 nan 8.230 nan 0.000 0.466 107 P HA 0.355 nan 4.420 nan 0.000 0.282 107 P C -0.779 176.567 177.300 0.076 0.000 1.249 107 P CA -0.207 62.932 63.100 0.065 0.000 0.806 107 P CB 1.744 33.468 31.700 0.040 0.000 0.984 108 I N 2.012 122.641 120.570 0.098 0.000 2.382 108 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 108 I C 1.541 177.718 176.117 0.099 0.000 1.007 108 I CA -0.345 61.014 61.300 0.099 0.000 1.142 108 I CB 1.889 39.966 38.000 0.129 0.000 1.289 108 I HN 0.405 nan 8.210 nan 0.000 0.453 109 E N 4.051 124.294 120.200 0.072 0.000 2.112 109 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 109 E C 0.160 176.801 176.600 0.068 0.000 0.979 109 E CA 0.763 57.203 56.400 0.066 0.000 0.814 109 E CB 0.433 30.160 29.700 0.045 0.000 0.762 109 E HN 0.593 nan 8.360 nan 0.000 0.460 110 N N -1.113 117.620 118.700 0.055 0.000 2.455 110 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 110 N C -1.119 174.407 175.510 0.028 0.000 1.080 110 N CA 0.535 53.607 53.050 0.037 0.000 0.932 110 N CB 1.995 40.496 38.487 0.023 0.000 1.610 110 N HN 0.226 nan 8.380 nan 0.000 0.493 111 G N 0.751 109.556 108.800 0.009 0.000 2.354 111 G HA2 0.167 4.127 3.960 -0.000 0.000 0.582 111 G HA3 0.167 4.127 3.960 -0.000 0.000 0.582 111 G C -2.159 172.750 174.900 0.015 0.000 1.316 111 G CA -0.844 44.261 45.100 0.008 0.000 0.995 111 G HN 0.527 nan 8.290 nan 0.000 0.573 112 L N -0.328 120.916 121.223 0.036 0.000 2.409 112 L HA 0.615 4.955 4.340 -0.000 0.000 0.262 112 L C 0.165 177.100 176.870 0.110 0.000 0.992 112 L CA -1.049 53.836 54.840 0.076 0.000 0.817 112 L CB 2.344 44.437 42.059 0.055 0.000 1.350 112 L HN 0.556 nan 8.230 nan 0.000 0.411 113 I N 2.533 123.194 120.570 0.150 0.000 2.416 113 I HA 0.083 4.253 4.170 -0.000 0.000 0.288 113 I C 0.775 176.988 176.117 0.160 0.000 1.051 113 I CA -0.105 61.265 61.300 0.116 0.000 1.375 113 I CB 1.288 39.357 38.000 0.114 0.000 1.407 113 I HN 0.459 nan 8.210 nan 0.000 0.516 114 V N 2.417 122.418 119.914 0.145 0.000 3.166 114 V HA 0.696 4.816 4.120 -0.000 0.000 0.332 114 V C 0.238 176.415 176.094 0.138 0.000 1.434 114 V CA 0.000 62.408 62.300 0.179 0.000 1.121 114 V CB 0.062 31.946 31.823 0.101 0.000 1.062 114 V HN 0.870 nan 8.190 nan 0.000 0.489 115 G N -0.235 108.667 108.800 0.171 0.000 2.411 115 G HA2 0.564 4.524 3.960 -0.000 0.000 0.295 115 G HA3 0.564 4.524 3.960 -0.000 0.000 0.295 115 G C -1.893 173.140 174.900 0.221 0.000 1.542 115 G CA -0.565 44.619 45.100 0.140 0.000 0.814 115 G HN 0.101 nan 8.290 nan 0.000 0.557 116 F N 0.398 120.669 119.950 0.534 0.000 2.588 116 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 116 F C 0.374 176.451 175.800 0.461 0.000 1.069 116 F CA -0.643 57.685 58.000 0.546 0.000 0.931 116 F CB 3.054 42.377 39.000 0.538 0.000 1.260 116 F HN 0.722 nan 8.300 nan 0.000 0.465 117 K N 0.687 121.329 120.400 0.404 0.000 2.555 117 K HA 0.963 5.283 4.320 -0.000 0.000 0.279 117 K C -0.807 175.418 176.600 -0.624 0.000 0.986 117 K CA -0.952 55.188 56.287 -0.245 0.000 0.880 117 K CB 2.571 35.081 32.500 0.018 0.000 1.474 117 K HN 0.891 nan 8.250 nan 0.000 0.433 118 G N -0.028 108.009 108.800 -1.271 0.000 2.455 118 G HA2 0.315 4.275 3.960 -0.000 0.000 0.223 118 G HA3 0.315 4.275 3.960 -0.000 0.000 0.223 118 G C -1.645 172.764 174.900 -0.819 0.000 1.226 118 G CA -0.080 44.562 45.100 -0.765 0.000 0.948 118 G HN 0.791 nan 8.290 nan 0.000 0.478 119 S N -0.984 114.330 115.700 -0.642 0.000 2.533 119 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 119 S C -1.558 172.965 174.600 -0.129 0.000 1.143 119 S CA -0.636 57.349 58.200 -0.358 0.000 0.891 119 S CB 1.169 63.956 63.200 -0.689 0.000 1.105 119 S HN 0.851 nan 8.310 nan 0.000 0.468 120 I N 3.322 123.880 120.570 -0.019 0.000 2.569 120 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 120 I C 0.719 176.636 176.117 -0.332 0.000 1.088 120 I CA -0.761 60.477 61.300 -0.103 0.000 1.047 120 I CB 2.115 40.082 38.000 -0.055 0.000 1.237 120 I HN 0.800 nan 8.210 nan 0.000 0.421 121 G N 2.953 111.419 108.800 -0.557 0.000 3.069 121 G HA2 0.115 4.075 3.960 -0.000 0.000 0.205 121 G HA3 0.115 4.075 3.960 -0.000 0.000 0.205 121 G C 0.237 174.478 174.900 -1.097 0.000 1.771 121 G CA 0.332 44.627 45.100 -1.341 0.000 0.739 121 G HN 0.438 nan 8.290 nan 0.000 0.784 122 Y N -0.377 119.309 120.300 -1.023 0.000 2.314 122 Y HA 0.204 4.754 4.550 -0.000 0.000 0.293 122 Y C 0.773 176.047 175.900 -1.042 0.000 1.129 122 Y CA 0.106 57.561 58.100 -1.076 0.000 1.201 122 Y CB 0.218 37.612 38.460 -1.776 0.000 0.999 122 Y HN 0.171 nan 8.280 nan 0.000 0.541 123 W N -1.743 119.576 121.300 0.032 0.000 3.032 123 W HA 0.355 5.015 4.660 0.000 0.000 0.341 123 W C -1.088 175.399 176.519 -0.053 0.000 1.202 123 W CA -1.847 55.511 57.345 0.022 0.000 1.132 123 W CB 0.650 30.186 29.460 0.126 0.000 1.465 123 W HN -0.490 nan 8.180 nan 0.000 0.576 124 L N 3.007 124.356 121.223 0.212 0.000 2.530 124 L HA 0.042 4.381 4.340 -0.000 0.000 0.273 124 L C 1.025 177.987 176.870 0.152 0.000 1.141 124 L CA 0.963 55.876 54.840 0.120 0.000 0.905 124 L CB -0.188 41.937 42.059 0.110 0.000 1.202 124 L HN 0.253 nan 8.230 nan 0.000 0.473 125 D N 4.649 125.075 120.400 0.044 0.000 2.103 125 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 125 D C -0.240 176.181 176.300 0.202 0.000 0.978 125 D CA 1.884 55.940 54.000 0.093 0.000 0.829 125 D CB 0.044 40.835 40.800 -0.016 0.000 0.981 125 D HN 0.653 nan 8.370 nan 0.000 0.464 126 Y N -1.706 118.687 120.300 0.155 0.000 2.814 126 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 126 Y C -1.518 174.525 175.900 0.237 0.000 1.245 126 Y CA -2.027 56.143 58.100 0.116 0.000 1.086 126 Y CB 0.525 38.968 38.460 -0.027 0.000 1.373 126 Y HN -0.118 nan 8.280 nan 0.000 0.451 127 F N -1.219 118.853 119.950 0.202 0.000 2.713 127 F HA 0.898 5.425 4.527 -0.000 0.000 0.311 127 F C -1.517 174.357 175.800 0.124 0.000 1.141 127 F CA -1.000 57.086 58.000 0.144 0.000 0.939 127 F CB 1.758 40.885 39.000 0.211 0.000 1.325 127 F HN 0.581 nan 8.300 nan 0.000 0.453 128 S N 1.276 117.064 115.700 0.146 0.000 2.599 128 S HA 0.799 5.269 4.470 -0.000 0.000 0.287 128 S C -1.173 173.527 174.600 0.166 0.000 1.105 128 S CA -0.783 57.403 58.200 -0.024 0.000 0.899 128 S CB 1.969 65.118 63.200 -0.084 0.000 1.100 128 S HN 0.606 nan 8.310 nan 0.000 0.482 129 I N 1.854 122.439 120.570 0.026 0.000 2.509 129 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 129 I C -1.415 174.690 176.117 -0.021 0.000 1.020 129 I CA -0.675 60.628 61.300 0.005 0.000 1.088 129 I CB 1.434 39.437 38.000 0.005 0.000 1.267 129 I HN 0.554 nan 8.210 nan 0.000 0.430 130 Y N 6.006 126.246 120.300 -0.099 0.000 2.316 130 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 130 Y C -0.085 175.787 175.900 -0.046 0.000 1.083 130 Y CA -0.156 57.910 58.100 -0.057 0.000 1.206 130 Y CB 0.922 39.356 38.460 -0.043 0.000 1.195 130 Y HN 0.259 nan 8.280 nan 0.000 0.497 131 L N 2.605 123.883 121.223 0.093 0.000 2.342 131 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 131 L C -0.221 176.686 176.870 0.061 0.000 1.008 131 L CA -0.660 54.219 54.840 0.065 0.000 0.818 131 L CB 2.143 44.220 42.059 0.030 0.000 1.296 131 L HN 0.623 nan 8.230 nan 0.000 0.427 132 S N 1.224 116.956 115.700 0.053 0.000 2.587 132 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 132 S C -1.127 173.488 174.600 0.025 0.000 1.154 132 S CA -0.611 57.611 58.200 0.037 0.000 0.824 132 S CB 1.223 64.448 63.200 0.043 0.000 1.118 132 S HN 0.461 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.840 54.840 0.000 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502