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 2ikb_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKFNQFINRV LSHEGGYANH PKDPGGETNW GITKRTAQAN GYNGSXRAXT DATA SEQUENCE REQAISIYRK AFWERYRADQ XPEAVAFQFF DACVNHGYGN AARXLQRAAG DATA SEQUENCE VPDDGVIGAV SLKAINSLPE NDLLLRFNAE RLVFYTKLXX XXXXXKGWVR DATA SEQUENCE RVAQNLIHAS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.299 176.300 -0.002 0.000 2.045 3 D CA 0.000 54.010 54.000 0.017 0.000 0.868 3 D CB 0.000 40.826 40.800 0.043 0.000 0.688 4 K N 0.089 120.528 120.400 0.065 0.000 2.063 4 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 4 K C 2.298 178.826 176.600 -0.120 0.000 1.048 4 K CA 1.559 57.905 56.287 0.099 0.000 0.928 4 K CB -0.359 32.311 32.500 0.284 0.000 0.713 4 K HN 0.126 nan 8.250 nan 0.000 0.442 5 F N 2.361 122.010 119.950 -0.502 0.000 2.102 5 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 5 F C 1.765 177.266 175.800 -0.499 0.000 1.105 5 F CA 1.593 58.947 58.000 -1.076 0.000 1.239 5 F CB -0.432 37.871 39.000 -1.161 0.000 0.991 5 F HN 0.127 nan 8.300 nan 0.000 0.474 6 N N 0.496 118.902 118.700 -0.490 0.000 2.166 6 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 6 N C 1.816 177.091 175.510 -0.392 0.000 1.019 6 N CA 1.522 54.286 53.050 -0.476 0.000 0.856 6 N CB -0.486 37.889 38.487 -0.186 0.000 0.993 6 N HN 0.544 nan 8.380 nan 0.000 0.426 7 Q N -0.324 119.327 119.800 -0.248 0.000 2.046 7 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 7 Q C 1.836 177.716 176.000 -0.200 0.000 0.975 7 Q CA 1.068 56.778 55.803 -0.155 0.000 0.836 7 Q CB -0.266 28.448 28.738 -0.040 0.000 0.896 7 Q HN 0.332 nan 8.270 nan 0.000 0.428 8 F N 1.000 120.710 119.950 -0.400 0.000 2.069 8 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 8 F C 2.000 177.405 175.800 -0.659 0.000 1.113 8 F CA 1.171 58.889 58.000 -0.470 0.000 1.214 8 F CB -0.184 38.502 39.000 -0.522 0.000 0.978 8 F HN 0.026 nan 8.300 nan 0.000 0.474 9 I N 1.112 121.222 120.570 -0.766 0.000 2.394 9 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 9 I C 1.711 177.428 176.117 -0.667 0.000 1.136 9 I CA 1.654 62.434 61.300 -0.866 0.000 1.425 9 I CB -0.910 36.490 38.000 -1.001 0.000 1.079 9 I HN 0.174 nan 8.210 nan 0.000 0.425 10 N N -0.490 117.909 118.700 -0.500 0.000 2.494 10 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 10 N C 1.704 177.045 175.510 -0.281 0.000 1.076 10 N CA 0.411 53.260 53.050 -0.335 0.000 0.908 10 N CB 0.052 38.414 38.487 -0.209 0.000 0.967 10 N HN 0.292 nan 8.380 nan 0.000 0.449 11 R N -0.249 120.041 120.500 -0.349 0.000 2.112 11 R HA 0.032 4.372 4.340 -0.000 0.000 0.216 11 R C 2.001 178.118 176.300 -0.304 0.000 1.080 11 R CA 0.996 56.952 56.100 -0.241 0.000 0.996 11 R CB -0.004 30.235 30.300 -0.103 0.000 0.902 11 R HN 0.195 nan 8.270 nan 0.000 0.449 12 V N -1.226 118.308 119.914 -0.634 0.000 2.992 12 V HA 0.139 4.259 4.120 -0.000 0.000 0.250 12 V C 0.627 176.473 176.094 -0.414 0.000 1.090 12 V CA 0.287 62.207 62.300 -0.632 0.000 1.101 12 V CB -0.135 30.897 31.823 -1.319 0.000 0.743 12 V HN -0.003 nan 8.190 nan 0.000 0.468 13 L N 1.991 122.955 121.223 -0.432 0.000 2.262 13 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 13 L C 0.449 177.203 176.870 -0.193 0.000 1.035 13 L CA 0.037 54.735 54.840 -0.237 0.000 0.820 13 L CB 0.974 42.880 42.059 -0.255 0.000 1.204 13 L HN 0.313 nan 8.230 nan 0.000 0.424 14 S N 2.914 118.582 115.700 -0.054 0.000 2.580 14 S HA 0.015 4.485 4.470 -0.000 0.000 0.266 14 S C 1.006 175.605 174.600 -0.003 0.000 1.354 14 S CA 0.302 58.492 58.200 -0.017 0.000 1.008 14 S CB 0.357 63.590 63.200 0.055 0.000 0.898 14 S HN 0.793 nan 8.310 nan 0.000 0.555 15 H N 0.152 119.327 119.070 0.174 0.000 2.548 15 H HA 0.305 4.861 4.556 -0.000 0.000 0.265 15 H C 0.113 175.639 175.328 0.329 0.000 0.969 15 H CA 0.378 56.577 56.048 0.251 0.000 1.155 15 H CB 0.233 30.068 29.762 0.122 0.000 1.394 15 H HN 0.520 nan 8.280 nan 0.000 0.570 16 E N -0.115 120.235 120.200 0.250 0.000 2.156 16 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 16 E C 1.258 177.726 176.600 -0.219 0.000 0.965 16 E CA -0.299 56.128 56.400 0.044 0.000 0.789 16 E CB 1.234 30.946 29.700 0.021 0.000 1.098 16 E HN 0.310 nan 8.360 nan 0.000 0.397 17 G N 3.168 111.498 108.800 -0.783 0.000 2.484 17 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 17 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 17 G C 0.990 175.492 174.900 -0.665 0.000 1.130 17 G CA 0.151 44.337 45.100 -1.525 0.000 0.784 17 G HN 1.063 nan 8.290 nan 0.000 0.543 18 G N -0.688 107.905 108.800 -0.344 0.000 2.338 18 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.296 18 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.296 18 G C 0.152 174.960 174.900 -0.152 0.000 1.040 18 G CA 0.257 45.251 45.100 -0.176 0.000 1.004 18 G HN 0.832 nan 8.290 nan 0.000 0.509 19 Y N 0.287 120.443 120.300 -0.240 0.000 2.717 19 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 19 Y C 0.424 176.272 175.900 -0.086 0.000 1.217 19 Y CA 0.475 58.474 58.100 -0.169 0.000 1.506 19 Y CB 0.424 38.798 38.460 -0.144 0.000 1.268 19 Y HN 0.944 nan 8.280 nan 0.000 0.561 20 A N 5.595 127.864 122.820 -0.919 0.000 2.486 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.300 20 A C -1.605 175.516 177.584 -0.772 0.000 1.048 20 A CA -0.953 50.693 52.037 -0.652 0.000 0.696 20 A CB 1.332 20.172 19.000 -0.266 0.000 1.278 20 A HN 0.789 nan 8.150 nan 0.000 0.405 21 N N 0.214 118.671 118.700 -0.405 0.000 2.321 21 N HA 0.526 5.266 4.740 -0.000 0.000 0.299 21 N C -1.383 174.119 175.510 -0.014 0.000 1.048 21 N CA -0.272 52.679 53.050 -0.165 0.000 0.836 21 N CB 1.240 39.732 38.487 0.008 0.000 1.269 21 N HN 0.724 nan 8.380 nan 0.000 0.486 22 H N 3.502 122.537 119.070 -0.058 0.000 2.708 22 H HA 0.407 4.963 4.556 -0.000 0.000 0.320 22 H C -1.857 173.471 175.328 -0.001 0.000 0.991 22 H CA -1.919 54.115 56.048 -0.022 0.000 1.243 22 H CB 1.654 31.405 29.762 -0.017 0.000 1.446 22 H HN 0.529 nan 8.280 nan 0.000 0.502 23 P HA -0.228 nan 4.420 nan 0.000 0.217 23 P C 0.849 178.120 177.300 -0.049 0.000 1.148 23 P CA 1.314 64.326 63.100 -0.147 0.000 0.834 23 P CB 0.361 31.946 31.700 -0.191 0.000 0.783 24 K N -1.384 119.025 120.400 0.016 0.000 2.393 24 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 24 K C 0.149 176.866 176.600 0.195 0.000 1.026 24 K CA 0.485 56.873 56.287 0.167 0.000 1.064 24 K CB 0.116 32.758 32.500 0.237 0.000 0.833 24 K HN 0.135 nan 8.250 nan 0.000 0.521 25 D N 0.354 120.887 120.400 0.222 0.000 2.468 25 D HA 0.191 4.831 4.640 -0.000 0.000 0.272 25 D C -2.164 174.192 176.300 0.092 0.000 1.221 25 D CA -2.052 52.022 54.000 0.123 0.000 0.860 25 D CB 1.312 42.164 40.800 0.087 0.000 1.190 25 D HN -0.214 nan 8.370 nan 0.000 0.509 26 P HA -0.032 nan 4.420 nan 0.000 0.216 26 P C 1.416 178.747 177.300 0.051 0.000 1.150 26 P CA 1.018 64.152 63.100 0.056 0.000 0.843 26 P CB 0.316 32.044 31.700 0.047 0.000 0.787 27 G N -1.007 107.820 108.800 0.046 0.000 2.650 27 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 27 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 27 G C 1.400 176.318 174.900 0.031 0.000 1.136 27 G CA 0.573 45.696 45.100 0.039 0.000 0.789 27 G HN 0.402 nan 8.290 nan 0.000 0.536 28 G N -0.225 108.593 108.800 0.031 0.000 3.189 28 G HA2 0.178 4.138 3.960 -0.000 0.000 0.225 28 G HA3 0.178 4.138 3.960 -0.000 0.000 0.225 28 G C 0.368 175.263 174.900 -0.009 0.000 1.159 28 G CA -0.346 44.763 45.100 0.014 0.000 0.763 28 G HN 0.464 nan 8.290 nan 0.000 0.549 29 E N 1.183 121.382 120.200 -0.002 0.000 2.480 29 E HA 0.175 4.525 4.350 -0.000 0.000 0.258 29 E C -0.604 175.951 176.600 -0.075 0.000 0.984 29 E CA 0.402 56.772 56.400 -0.051 0.000 0.930 29 E CB 0.335 30.048 29.700 0.022 0.000 0.936 29 E HN 0.055 nan 8.360 nan 0.000 0.466 30 T N 4.690 119.125 114.554 -0.199 0.000 2.893 30 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 30 T C -0.948 173.657 174.700 -0.158 0.000 1.027 30 T CA -0.870 61.146 62.100 -0.141 0.000 0.988 30 T CB 1.328 70.121 68.868 -0.124 0.000 1.043 30 T HN 0.392 nan 8.240 nan 0.000 0.461 31 N N 0.380 119.058 118.700 -0.037 0.000 2.324 31 N HA 0.287 5.027 4.740 -0.000 0.000 0.285 31 N C -1.234 174.280 175.510 0.006 0.000 1.076 31 N CA -0.853 52.147 53.050 -0.083 0.000 0.864 31 N CB 1.050 39.563 38.487 0.044 0.000 1.632 31 N HN 0.897 nan 8.380 nan 0.000 0.478 32 W N 2.221 123.557 121.300 0.059 0.000 4.141 32 W HA -0.184 4.476 4.660 0.000 0.000 0.336 32 W C 1.338 177.960 176.519 0.171 0.000 1.258 32 W CA 0.613 58.017 57.345 0.098 0.000 0.747 32 W CB -1.683 27.832 29.460 0.093 0.000 2.338 32 W HN 0.968 nan 8.180 nan 0.000 1.410 33 G N -0.868 108.054 108.800 0.202 0.000 2.184 33 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 33 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 33 G C 0.084 175.070 174.900 0.143 0.000 0.975 33 G CA 0.124 45.332 45.100 0.179 0.000 0.642 33 G HN 0.480 nan 8.290 nan 0.000 0.536 34 I N 2.231 122.850 120.570 0.082 0.000 2.336 34 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 34 I C 1.135 177.239 176.117 -0.021 0.000 0.991 34 I CA -0.334 60.948 61.300 -0.029 0.000 1.227 34 I CB 1.585 39.495 38.000 -0.151 0.000 1.366 34 I HN 0.236 nan 8.210 nan 0.000 0.466 35 T N 1.401 115.942 114.554 -0.022 0.000 2.868 35 T HA 0.176 4.526 4.350 -0.000 0.000 0.292 35 T C 0.977 175.675 174.700 -0.005 0.000 1.028 35 T CA -0.666 61.426 62.100 -0.013 0.000 1.059 35 T CB 1.747 70.612 68.868 -0.003 0.000 0.991 35 T HN 0.683 nan 8.240 nan 0.000 0.531 36 K N 0.866 121.280 120.400 0.023 0.000 2.074 36 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 36 K C 2.543 179.164 176.600 0.034 0.000 1.048 36 K CA 1.355 57.674 56.287 0.053 0.000 0.926 36 K CB -0.114 32.426 32.500 0.068 0.000 0.713 36 K HN 0.590 nan 8.250 nan 0.000 0.444 37 R N -0.398 120.112 120.500 0.016 0.000 2.115 37 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 37 R C 2.398 178.679 176.300 -0.031 0.000 1.133 37 R CA 2.317 58.418 56.100 0.001 0.000 0.935 37 R CB -0.819 29.484 30.300 0.004 0.000 0.853 37 R HN 0.290 nan 8.270 nan 0.000 0.433 38 T N 0.780 115.293 114.554 -0.067 0.000 2.746 38 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 38 T C 1.917 176.550 174.700 -0.111 0.000 1.039 38 T CA 1.347 63.356 62.100 -0.152 0.000 1.142 38 T CB -0.311 68.417 68.868 -0.233 0.000 0.866 38 T HN 0.430 nan 8.240 nan 0.000 0.444 39 A N 1.581 124.370 122.820 -0.052 0.000 1.873 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 39 A C 2.252 179.881 177.584 0.076 0.000 1.193 39 A CA 1.714 53.765 52.037 0.022 0.000 0.629 39 A CB -0.697 18.363 19.000 0.099 0.000 0.826 39 A HN 0.557 nan 8.150 nan 0.000 0.447 40 Q N -1.133 118.702 119.800 0.059 0.000 2.297 40 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 40 Q C 2.159 178.165 176.000 0.011 0.000 0.962 40 Q CA 0.772 56.603 55.803 0.046 0.000 0.879 40 Q CB -0.235 28.526 28.738 0.038 0.000 0.947 40 Q HN 0.692 nan 8.270 nan 0.000 0.462 41 A N 1.138 123.948 122.820 -0.016 0.000 2.168 41 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 41 A C 1.095 178.656 177.584 -0.039 0.000 1.152 41 A CA 0.688 52.703 52.037 -0.036 0.000 0.716 41 A CB 0.139 19.099 19.000 -0.066 0.000 0.794 41 A HN 0.240 nan 8.150 nan 0.000 0.465 42 N N -0.992 117.692 118.700 -0.027 0.000 2.433 42 N HA 0.252 4.992 4.740 -0.000 0.000 0.270 42 N C 0.710 176.235 175.510 0.025 0.000 1.354 42 N CA 0.630 53.668 53.050 -0.019 0.000 0.889 42 N CB 0.950 39.406 38.487 -0.051 0.000 1.285 42 N HN 0.484 nan 8.380 nan 0.000 0.503 43 G N 1.108 109.928 108.800 0.032 0.000 2.162 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 43 G C -0.259 174.682 174.900 0.067 0.000 0.976 43 G CA 0.095 45.216 45.100 0.036 0.000 0.655 43 G HN 0.527 nan 8.290 nan 0.000 0.533 44 Y N 1.590 121.880 120.300 -0.017 0.000 2.434 44 Y HA 0.598 5.148 4.550 -0.000 0.000 0.341 44 Y C 0.749 176.651 175.900 0.003 0.000 0.965 44 Y CA -0.886 57.211 58.100 -0.004 0.000 1.205 44 Y CB 0.659 39.118 38.460 -0.001 0.000 1.121 44 Y HN 0.036 nan 8.280 nan 0.000 0.507 45 N N 3.280 121.789 118.700 -0.319 0.000 2.205 45 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 45 N C 0.638 176.006 175.510 -0.237 0.000 1.128 45 N CA 0.338 53.279 53.050 -0.181 0.000 0.867 45 N CB 0.983 39.403 38.487 -0.112 0.000 0.996 45 N HN 0.824 nan 8.380 nan 0.000 0.503 46 G N 0.296 108.776 108.800 -0.534 0.000 2.509 46 G HA2 0.233 4.193 3.960 -0.000 0.000 0.269 46 G HA3 0.233 4.193 3.960 -0.000 0.000 0.269 46 G C 0.327 175.212 174.900 -0.025 0.000 1.416 46 G CA -0.203 44.711 45.100 -0.310 0.000 1.052 46 G HN 0.150 nan 8.290 nan 0.000 0.542 53 R N 0.376 120.294 120.500 -0.970 0.000 2.105 53 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 53 R C 1.680 177.582 176.300 -0.664 0.000 1.135 53 R CA 2.293 57.484 56.100 -1.514 0.000 0.967 53 R CB -0.310 29.203 30.300 -1.312 0.000 0.861 53 R HN 0.764 nan 8.270 nan 0.000 0.442 54 E N 0.329 120.307 120.200 -0.370 0.000 2.077 54 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 54 E C 2.053 178.573 176.600 -0.133 0.000 0.989 54 E CA 1.464 57.755 56.400 -0.182 0.000 0.800 54 E CB -0.072 29.568 29.700 -0.101 0.000 0.746 54 E HN 0.426 nan 8.360 nan 0.000 0.452 55 Q N -0.068 119.643 119.800 -0.148 0.000 2.096 55 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 55 Q C 2.234 178.146 176.000 -0.147 0.000 0.982 55 Q CA 1.454 57.197 55.803 -0.099 0.000 0.850 55 Q CB -0.258 28.441 28.738 -0.066 0.000 0.901 55 Q HN 0.324 nan 8.270 nan 0.000 0.422 56 A N 0.978 123.648 122.820 -0.250 0.000 1.883 56 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 56 A C 2.038 179.649 177.584 0.045 0.000 1.186 56 A CA 1.281 53.218 52.037 -0.168 0.000 0.624 56 A CB -0.722 18.183 19.000 -0.157 0.000 0.822 56 A HN 0.329 nan 8.150 nan 0.000 0.444 57 I N -0.005 120.612 120.570 0.078 0.000 2.264 57 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 57 I C 2.573 178.868 176.117 0.296 0.000 1.111 57 I CA 1.518 62.977 61.300 0.264 0.000 1.382 57 I CB -0.269 37.791 38.000 0.098 0.000 1.060 57 I HN 0.244 nan 8.210 nan 0.000 0.418 58 S N 0.724 116.499 115.700 0.124 0.000 2.402 58 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 58 S C 1.969 176.608 174.600 0.065 0.000 1.021 58 S CA 1.107 59.357 58.200 0.083 0.000 0.974 58 S CB -0.235 62.987 63.200 0.038 0.000 0.800 58 S HN 0.340 nan 8.310 nan 0.000 0.484 59 I N 0.085 120.673 120.570 0.031 0.000 2.202 59 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 59 I C 2.007 178.170 176.117 0.076 0.000 1.091 59 I CA 1.281 62.564 61.300 -0.027 0.000 1.368 59 I CB -0.365 37.535 38.000 -0.166 0.000 1.058 59 I HN 0.226 nan 8.210 nan 0.000 0.410 60 Y N 0.593 121.033 120.300 0.234 0.000 2.224 60 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 60 Y C 2.712 178.821 175.900 0.348 0.000 1.146 60 Y CA 1.335 59.685 58.100 0.416 0.000 1.182 60 Y CB -0.619 38.164 38.460 0.537 0.000 0.983 60 Y HN 0.062 nan 8.280 nan 0.000 0.524 61 R N 0.534 121.147 120.500 0.188 0.000 2.091 61 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 61 R C 2.073 178.331 176.300 -0.070 0.000 1.136 61 R CA 1.841 57.677 56.100 -0.440 0.000 0.959 61 R CB -0.073 29.840 30.300 -0.645 0.000 0.856 61 R HN 0.269 nan 8.270 nan 0.000 0.437 62 K N -0.688 119.721 120.400 0.015 0.000 2.007 62 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 62 K C 1.993 178.621 176.600 0.047 0.000 1.047 62 K CA 1.291 57.584 56.287 0.010 0.000 0.937 62 K CB -0.039 32.458 32.500 -0.005 0.000 0.718 62 K HN 0.192 nan 8.250 nan 0.000 0.438 63 A N -0.179 122.717 122.820 0.126 0.000 2.021 63 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 63 A C 1.740 179.576 177.584 0.420 0.000 1.163 63 A CA 0.861 52.975 52.037 0.129 0.000 0.676 63 A CB -0.184 18.814 19.000 -0.004 0.000 0.818 63 A HN 0.349 nan 8.150 nan 0.000 0.453 64 F N -2.267 117.959 119.950 0.461 0.000 2.539 64 F HA 0.182 4.709 4.527 -0.000 0.000 0.277 64 F C 1.992 178.054 175.800 0.438 0.000 0.925 64 F CA 0.462 58.814 58.000 0.587 0.000 1.193 64 F CB -0.425 38.987 39.000 0.687 0.000 1.128 64 F HN 0.361 nan 8.300 nan 0.000 0.740 65 W N 1.853 123.240 121.300 0.144 0.000 2.408 65 W HA -0.113 4.547 4.660 -0.000 0.000 0.311 65 W C 1.865 178.280 176.519 -0.174 0.000 1.190 65 W CA 2.226 59.513 57.345 -0.097 0.000 1.321 65 W CB -0.268 29.175 29.460 -0.029 0.000 1.143 65 W HN 0.170 nan 8.180 nan 0.000 0.501 66 E N -0.130 120.096 120.200 0.044 0.000 2.072 66 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 66 E C 2.262 178.760 176.600 -0.170 0.000 0.982 66 E CA 0.975 57.329 56.400 -0.078 0.000 0.803 66 E CB -0.446 29.234 29.700 -0.032 0.000 0.755 66 E HN 0.133 nan 8.360 nan 0.000 0.453 67 R N 0.132 120.507 120.500 -0.208 0.000 2.091 67 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 67 R C 1.022 177.014 176.300 -0.514 0.000 1.136 67 R CA 1.520 57.377 56.100 -0.405 0.000 0.959 67 R CB -0.039 29.911 30.300 -0.582 0.000 0.856 67 R HN 0.224 nan 8.270 nan 0.000 0.437 68 Y N 0.037 120.256 120.300 -0.135 0.000 2.507 68 Y HA 0.326 4.876 4.550 -0.000 0.000 0.254 68 Y C 0.025 175.739 175.900 -0.310 0.000 1.171 68 Y CA -0.530 57.467 58.100 -0.172 0.000 1.238 68 Y CB 0.582 39.020 38.460 -0.038 0.000 1.148 68 Y HN -0.062 nan 8.280 nan 0.000 0.525 69 R N 0.043 120.379 120.500 -0.273 0.000 3.251 69 R HA -0.222 4.118 4.340 -0.000 0.000 0.249 69 R C 1.146 177.123 176.300 -0.539 0.000 0.949 69 R CA 0.618 56.493 56.100 -0.376 0.000 0.645 69 R CB -1.906 28.250 30.300 -0.240 0.000 1.065 69 R HN 0.486 nan 8.270 nan 0.000 0.452 70 A N 0.830 123.160 122.820 -0.816 0.000 2.070 70 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 70 A C 1.853 178.752 177.584 -1.141 0.000 1.159 70 A CA 1.522 52.998 52.037 -0.935 0.000 0.656 70 A CB -0.182 18.172 19.000 -1.076 0.000 0.800 70 A HN 0.609 nan 8.150 nan 0.000 0.453 71 D N -0.275 119.306 120.400 -1.365 0.000 2.264 71 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 71 D C 0.943 177.045 176.300 -0.330 0.000 0.966 71 D CA 0.686 54.233 54.000 -0.754 0.000 0.864 71 D CB -0.221 40.357 40.800 -0.369 0.000 0.933 71 D HN 0.620 nan 8.370 nan 0.000 0.499 75 E N 1.015 121.322 120.200 0.178 0.000 2.070 75 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 75 E C 1.516 178.373 176.600 0.429 0.000 1.004 75 E CA 1.814 58.420 56.400 0.344 0.000 0.805 75 E CB -0.160 29.730 29.700 0.317 0.000 0.744 75 E HN 0.516 nan 8.360 nan 0.000 0.451 76 A N 0.382 123.341 122.820 0.232 0.000 1.933 76 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 76 A C 2.384 180.120 177.584 0.252 0.000 1.175 76 A CA 1.542 53.695 52.037 0.194 0.000 0.628 76 A CB -0.556 18.500 19.000 0.094 0.000 0.814 76 A HN 0.243 nan 8.150 nan 0.000 0.444 77 V N -0.316 119.705 119.914 0.179 0.000 2.283 77 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 77 V C 3.065 179.291 176.094 0.220 0.000 1.039 77 V CA 1.824 64.183 62.300 0.098 0.000 1.016 77 V CB -1.284 30.516 31.823 -0.040 0.000 0.650 77 V HN 0.599 nan 8.190 nan 0.000 0.449 78 A N -0.520 122.469 122.820 0.282 0.000 1.908 78 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 78 A C 2.069 180.026 177.584 0.622 0.000 1.181 78 A CA 1.970 54.253 52.037 0.411 0.000 0.627 78 A CB -0.776 18.340 19.000 0.193 0.000 0.818 78 A HN 0.462 nan 8.150 nan 0.000 0.445 79 F N -0.017 120.233 119.950 0.500 0.000 2.102 79 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 79 F C 2.842 178.854 175.800 0.352 0.000 1.105 79 F CA 2.092 60.340 58.000 0.414 0.000 1.239 79 F CB -0.282 38.854 39.000 0.227 0.000 0.991 79 F HN 0.286 nan 8.300 nan 0.000 0.474 80 Q N -1.287 118.816 119.800 0.504 0.000 2.123 80 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 80 Q C 2.155 178.467 176.000 0.519 0.000 0.966 80 Q CA 1.167 57.241 55.803 0.453 0.000 0.845 80 Q CB -0.420 28.585 28.738 0.445 0.000 0.907 80 Q HN 0.405 nan 8.270 nan 0.000 0.439 81 F N 0.843 120.948 119.950 0.258 0.000 2.134 81 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 81 F C 1.858 177.825 175.800 0.278 0.000 1.097 81 F CA 1.050 59.162 58.000 0.187 0.000 1.264 81 F CB -0.529 38.482 39.000 0.019 0.000 1.001 81 F HN 0.023 nan 8.300 nan 0.000 0.479 82 F N 1.197 121.164 119.950 0.027 0.000 2.095 82 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 82 F C 2.334 177.913 175.800 -0.370 0.000 1.104 82 F CA 2.345 60.043 58.000 -0.503 0.000 1.232 82 F CB -0.891 37.817 39.000 -0.486 0.000 0.987 82 F HN 0.110 nan 8.300 nan 0.000 0.475 83 D N -0.085 120.308 120.400 -0.012 0.000 2.123 83 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 83 D C 2.243 178.364 176.300 -0.299 0.000 0.992 83 D CA 1.516 55.447 54.000 -0.115 0.000 0.833 83 D CB -0.301 40.544 40.800 0.074 0.000 0.954 83 D HN 0.336 nan 8.370 nan 0.000 0.455 84 A N -0.431 122.292 122.820 -0.162 0.000 1.902 84 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 84 A C 2.547 179.882 177.584 -0.415 0.000 1.181 84 A CA 1.492 53.395 52.037 -0.223 0.000 0.623 84 A CB -1.044 18.076 19.000 0.201 0.000 0.818 84 A HN 0.506 nan 8.150 nan 0.000 0.443 85 C N -1.382 117.584 119.300 -0.556 0.000 2.432 85 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 85 C C 2.763 177.380 174.990 -0.623 0.000 1.249 85 C CA 1.124 59.682 59.018 -0.766 0.000 1.725 85 C CB -1.228 25.725 27.740 -1.313 0.000 2.028 85 C HN 0.466 nan 8.230 nan 0.000 0.477 86 V N 1.391 120.903 119.914 -0.671 0.000 2.343 86 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 86 V C 1.854 177.740 176.094 -0.346 0.000 1.051 86 V CA 2.414 64.457 62.300 -0.429 0.000 1.036 86 V CB -0.765 30.760 31.823 -0.498 0.000 0.654 86 V HN 0.590 nan 8.190 nan 0.000 0.451 87 N N -1.364 117.020 118.700 -0.526 0.000 2.368 87 N HA -0.018 4.722 4.740 -0.000 0.000 0.176 87 N C 1.578 176.659 175.510 -0.715 0.000 1.021 87 N CA 0.772 53.426 53.050 -0.659 0.000 0.888 87 N CB -0.009 37.907 38.487 -0.953 0.000 0.995 87 N HN 0.643 nan 8.380 nan 0.000 0.437 88 H N -1.380 117.393 119.070 -0.496 0.000 2.885 88 H HA 0.421 4.977 4.556 -0.000 0.000 0.260 88 H C 0.302 175.440 175.328 -0.316 0.000 0.985 88 H CA -0.005 55.680 56.048 -0.606 0.000 1.210 88 H CB 1.125 30.247 29.762 -1.066 0.000 1.466 88 H HN 0.156 nan 8.280 nan 0.000 0.493 89 G N -0.198 108.548 108.800 -0.089 0.000 2.674 89 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 89 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 89 G C -0.591 174.378 174.900 0.115 0.000 1.195 89 G CA -0.667 44.479 45.100 0.076 0.000 0.776 89 G HN 0.090 nan 8.290 nan 0.000 0.654 90 Y N 1.496 121.801 120.300 0.007 0.000 2.133 90 Y HA 0.044 4.594 4.550 -0.000 0.000 0.287 90 Y C 3.065 179.029 175.900 0.108 0.000 1.134 90 Y CA 2.638 60.780 58.100 0.069 0.000 1.133 90 Y CB -0.742 37.859 38.460 0.235 0.000 0.987 90 Y HN 0.811 nan 8.280 nan 0.000 0.502 91 G N 0.007 108.995 108.800 0.313 0.000 2.440 91 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 91 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 91 G C 1.643 176.632 174.900 0.148 0.000 1.154 91 G CA 1.219 46.457 45.100 0.230 0.000 0.767 91 G HN 0.300 nan 8.290 nan 0.000 0.552 92 N N 1.342 120.107 118.700 0.108 0.000 2.069 92 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 92 N C 2.525 178.050 175.510 0.026 0.000 1.031 92 N CA 1.474 54.553 53.050 0.048 0.000 0.852 92 N CB -0.686 37.783 38.487 -0.030 0.000 1.018 92 N HN 0.312 nan 8.380 nan 0.000 0.423 93 A N 0.978 123.816 122.820 0.030 0.000 1.902 93 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 93 A C 2.382 180.176 177.584 0.350 0.000 1.181 93 A CA 2.065 54.198 52.037 0.161 0.000 0.623 93 A CB -0.949 18.068 19.000 0.029 0.000 0.818 93 A HN 0.329 nan 8.150 nan 0.000 0.443 94 A N -0.097 122.859 122.820 0.227 0.000 1.883 94 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 94 A C 1.745 179.356 177.584 0.045 0.000 1.186 94 A CA 1.172 53.250 52.037 0.069 0.000 0.624 94 A CB -0.366 18.612 19.000 -0.036 0.000 0.822 94 A HN 0.591 nan 8.150 nan 0.000 0.444 98 Q N 0.091 119.855 119.800 -0.058 0.000 2.084 98 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 98 Q C 1.915 177.915 176.000 0.000 0.000 0.978 98 Q CA 2.309 58.086 55.803 -0.043 0.000 0.844 98 Q CB -0.069 28.653 28.738 -0.027 0.000 0.898 98 Q HN 0.441 nan 8.270 nan 0.000 0.426 99 R N 0.175 120.698 120.500 0.039 0.000 2.073 99 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 99 R C 2.335 178.667 176.300 0.054 0.000 1.134 99 R CA 1.168 57.297 56.100 0.048 0.000 0.952 99 R CB -0.428 29.909 30.300 0.062 0.000 0.850 99 R HN 0.217 nan 8.270 nan 0.000 0.433 100 A N 1.156 124.030 122.820 0.089 0.000 1.908 100 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 100 A C 2.237 179.842 177.584 0.036 0.000 1.181 100 A CA 1.858 53.953 52.037 0.096 0.000 0.627 100 A CB -0.520 18.598 19.000 0.196 0.000 0.818 100 A HN 0.421 nan 8.150 nan 0.000 0.445 101 A N -2.074 120.743 122.820 -0.005 0.000 2.208 101 A HA 0.408 4.728 4.320 -0.000 0.000 0.209 101 A C 1.768 179.340 177.584 -0.020 0.000 1.161 101 A CA 1.228 53.245 52.037 -0.034 0.000 0.782 101 A CB -0.856 18.095 19.000 -0.081 0.000 0.816 101 A HN 1.972 nan 8.150 nan 0.000 0.477 102 G N -1.050 107.747 108.800 -0.005 0.000 2.149 102 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.235 102 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.235 102 G C 0.216 175.111 174.900 -0.007 0.000 1.018 102 G CA 0.560 45.659 45.100 -0.002 0.000 0.728 102 G HN 1.772 nan 8.290 nan 0.000 0.508 103 V N -3.404 116.502 119.914 -0.012 0.000 2.919 103 V HA 0.941 5.061 4.120 -0.000 0.000 0.316 103 V C -2.141 173.950 176.094 -0.004 0.000 1.077 103 V CA -2.962 59.330 62.300 -0.013 0.000 0.977 103 V CB 1.814 33.621 31.823 -0.026 0.000 1.039 103 V HN 0.030 nan 8.190 nan 0.000 0.441 104 P HA 0.153 nan 4.420 nan 0.000 0.265 104 P C -0.792 176.514 177.300 0.011 0.000 1.193 104 P CA 0.307 63.411 63.100 0.007 0.000 0.765 104 P CB 0.155 31.859 31.700 0.007 0.000 0.823 105 D N 1.769 122.182 120.400 0.021 0.000 2.741 105 D HA -0.021 4.619 4.640 -0.000 0.000 0.233 105 D C 0.182 176.506 176.300 0.040 0.000 1.160 105 D CA -0.351 53.668 54.000 0.030 0.000 1.003 105 D CB -0.445 40.378 40.800 0.039 0.000 1.064 105 D HN 0.284 nan 8.370 nan 0.000 0.503 106 D N -0.039 120.383 120.400 0.037 0.000 2.349 106 D HA 0.047 4.687 4.640 -0.000 0.000 0.215 106 D C 1.657 177.999 176.300 0.069 0.000 1.016 106 D CA 0.480 54.508 54.000 0.046 0.000 0.870 106 D CB -0.262 40.559 40.800 0.035 0.000 0.917 106 D HN 0.429 nan 8.370 nan 0.000 0.524 107 G N -0.544 108.305 108.800 0.081 0.000 2.159 107 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 107 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 107 G C 0.007 175.020 174.900 0.187 0.000 0.977 107 G CA 0.262 45.442 45.100 0.132 0.000 0.652 107 G HN 0.407 nan 8.290 nan 0.000 0.531 108 V N 2.770 122.756 119.914 0.120 0.000 2.313 108 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 108 V C 0.490 176.631 176.094 0.078 0.000 1.017 108 V CA -0.995 61.373 62.300 0.114 0.000 0.823 108 V CB 1.480 33.336 31.823 0.056 0.000 1.010 108 V HN 0.245 nan 8.190 nan 0.000 0.443 109 I N 5.376 126.020 120.570 0.125 0.000 2.260 109 I HA 0.370 4.540 4.170 -0.000 0.000 0.297 109 I C 1.014 177.125 176.117 -0.011 0.000 1.143 109 I CA 0.677 61.997 61.300 0.032 0.000 1.271 109 I CB 0.347 38.367 38.000 0.033 0.000 1.461 109 I HN 0.665 nan 8.210 nan 0.000 0.530 110 G N 3.719 112.501 108.800 -0.030 0.000 2.828 110 G HA2 0.527 4.487 3.960 -0.000 0.000 0.244 110 G HA3 0.527 4.487 3.960 -0.000 0.000 0.244 110 G C 0.892 175.758 174.900 -0.057 0.000 1.365 110 G CA 0.143 45.218 45.100 -0.042 0.000 1.041 110 G HN 0.499 nan 8.290 nan 0.000 0.560 111 A N -1.274 121.515 122.820 -0.052 0.000 1.940 111 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 111 A C 2.453 180.005 177.584 -0.053 0.000 1.176 111 A CA 2.165 54.169 52.037 -0.054 0.000 0.631 111 A CB -0.693 18.280 19.000 -0.044 0.000 0.814 111 A HN 0.509 nan 8.150 nan 0.000 0.446 112 V N -0.444 119.443 119.914 -0.044 0.000 2.453 112 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 112 V C 2.750 178.812 176.094 -0.052 0.000 1.048 112 V CA 2.170 64.446 62.300 -0.041 0.000 1.049 112 V CB -0.680 31.125 31.823 -0.031 0.000 0.672 112 V HN 0.548 nan 8.190 nan 0.000 0.457 113 S N 0.132 115.795 115.700 -0.060 0.000 2.368 113 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 113 S C 1.919 176.456 174.600 -0.106 0.000 1.030 113 S CA 1.428 59.579 58.200 -0.082 0.000 0.999 113 S CB -0.332 62.814 63.200 -0.090 0.000 0.844 113 S HN 0.453 nan 8.310 nan 0.000 0.459 114 L N 1.260 122.419 121.223 -0.107 0.000 2.083 114 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 114 L C 2.516 179.328 176.870 -0.096 0.000 1.083 114 L CA 1.246 56.013 54.840 -0.121 0.000 0.752 114 L CB -0.399 41.589 42.059 -0.118 0.000 0.899 114 L HN 0.270 nan 8.230 nan 0.000 0.433 115 K N 0.332 120.687 120.400 -0.074 0.000 2.026 115 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 115 K C 2.170 178.736 176.600 -0.057 0.000 1.048 115 K CA 1.407 57.659 56.287 -0.058 0.000 0.929 115 K CB -0.127 32.345 32.500 -0.045 0.000 0.713 115 K HN 0.260 nan 8.250 nan 0.000 0.439 116 A N 1.251 124.034 122.820 -0.061 0.000 1.908 116 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 116 A C 2.103 179.646 177.584 -0.069 0.000 1.181 116 A CA 1.679 53.682 52.037 -0.057 0.000 0.627 116 A CB -0.653 18.314 19.000 -0.054 0.000 0.818 116 A HN 0.372 nan 8.150 nan 0.000 0.445 117 I N 0.093 120.604 120.570 -0.098 0.000 2.208 117 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 117 I C 1.710 177.774 176.117 -0.087 0.000 1.097 117 I CA 1.224 62.453 61.300 -0.118 0.000 1.363 117 I CB -0.334 37.558 38.000 -0.179 0.000 1.051 117 I HN 0.332 nan 8.210 nan 0.000 0.413 118 N N 0.157 118.811 118.700 -0.076 0.000 2.461 118 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 118 N C 1.846 177.333 175.510 -0.038 0.000 1.134 118 N CA 1.087 54.104 53.050 -0.055 0.000 0.878 118 N CB 0.150 38.603 38.487 -0.056 0.000 0.972 118 N HN 0.381 nan 8.380 nan 0.000 0.456 119 S N -0.076 115.601 115.700 -0.038 0.000 2.496 119 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 119 S C 0.667 175.256 174.600 -0.019 0.000 0.996 119 S CA 0.039 58.223 58.200 -0.026 0.000 0.927 119 S CB -0.065 63.119 63.200 -0.027 0.000 0.774 119 S HN 0.102 nan 8.310 nan 0.000 0.524 120 L N -1.725 119.487 121.223 -0.019 0.000 2.309 120 L HA 0.847 5.187 4.340 -0.000 0.000 0.261 120 L C -3.303 173.563 176.870 -0.006 0.000 1.021 120 L CA -3.144 51.690 54.840 -0.009 0.000 0.823 120 L CB -1.008 41.048 42.059 -0.005 0.000 1.366 120 L HN -0.282 nan 8.230 nan 0.000 0.423 121 P HA 0.206 nan 4.420 nan 0.000 0.268 121 P C 0.117 177.424 177.300 0.012 0.000 1.205 121 P CA -0.097 63.007 63.100 0.007 0.000 0.771 121 P CB 0.654 32.361 31.700 0.012 0.000 0.858 122 E N 1.346 121.556 120.200 0.015 0.000 2.086 122 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 122 E C 1.509 178.134 176.600 0.042 0.000 1.012 122 E CA 1.612 58.027 56.400 0.025 0.000 0.812 122 E CB -0.430 29.291 29.700 0.035 0.000 0.743 122 E HN 0.452 nan 8.360 nan 0.000 0.453 123 N N 0.600 119.327 118.700 0.045 0.000 2.244 123 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 123 N C 1.017 176.564 175.510 0.061 0.000 1.016 123 N CA 1.047 54.134 53.050 0.060 0.000 0.866 123 N CB -0.064 38.455 38.487 0.054 0.000 0.980 123 N HN 0.239 nan 8.380 nan 0.000 0.430 124 D N 1.133 121.560 120.400 0.045 0.000 2.123 124 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 124 D C 2.098 178.429 176.300 0.051 0.000 0.976 124 D CA 0.388 54.414 54.000 0.043 0.000 0.831 124 D CB -0.154 40.663 40.800 0.029 0.000 0.974 124 D HN 0.132 nan 8.370 nan 0.000 0.469 125 L N 0.844 122.091 121.223 0.041 0.000 2.083 125 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 125 L C 2.116 179.045 176.870 0.098 0.000 1.083 125 L CA 1.347 56.211 54.840 0.041 0.000 0.752 125 L CB -0.397 41.657 42.059 -0.008 0.000 0.899 125 L HN -0.025 nan 8.230 nan 0.000 0.433 126 L N -1.395 119.896 121.223 0.114 0.000 2.313 126 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 126 L C 2.367 179.352 176.870 0.193 0.000 1.119 126 L CA 0.516 55.473 54.840 0.195 0.000 0.809 126 L CB -0.285 41.878 42.059 0.174 0.000 0.933 126 L HN 0.363 nan 8.230 nan 0.000 0.449 127 L N -0.215 121.086 121.223 0.130 0.000 2.027 127 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 127 L C 2.920 179.856 176.870 0.109 0.000 1.074 127 L CA 1.357 56.259 54.840 0.103 0.000 0.745 127 L CB -0.177 41.926 42.059 0.074 0.000 0.898 127 L HN 0.216 nan 8.230 nan 0.000 0.433 128 R N -1.007 119.563 120.500 0.117 0.000 2.081 128 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 128 R C 2.225 178.626 176.300 0.169 0.000 1.131 128 R CA 1.666 57.836 56.100 0.116 0.000 0.960 128 R CB -0.661 29.698 30.300 0.098 0.000 0.856 128 R HN 0.327 nan 8.270 nan 0.000 0.436 129 F N 2.563 122.539 119.950 0.043 0.000 2.146 129 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 129 F C 1.951 177.796 175.800 0.074 0.000 1.096 129 F CA 1.267 59.298 58.000 0.052 0.000 1.275 129 F CB -0.336 38.699 39.000 0.059 0.000 1.008 129 F HN -0.054 nan 8.300 nan 0.000 0.480 130 N N 0.593 119.334 118.700 0.068 0.000 2.188 130 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 130 N C 2.041 177.544 175.510 -0.012 0.000 1.018 130 N CA 1.185 54.222 53.050 -0.022 0.000 0.858 130 N CB -0.500 38.030 38.487 0.072 0.000 0.989 130 N HN 0.386 nan 8.380 nan 0.000 0.426 131 A N 2.021 124.857 122.820 0.026 0.000 1.892 131 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 131 A C 2.069 179.666 177.584 0.021 0.000 1.188 131 A CA 1.343 53.400 52.037 0.034 0.000 0.631 131 A CB -0.329 18.699 19.000 0.047 0.000 0.822 131 A HN 0.186 nan 8.150 nan 0.000 0.447 132 E N -0.168 120.023 120.200 -0.015 0.000 2.106 132 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 132 E C 2.193 178.747 176.600 -0.077 0.000 0.984 132 E CA 0.998 57.380 56.400 -0.030 0.000 0.806 132 E CB -0.344 29.340 29.700 -0.027 0.000 0.750 132 E HN 0.652 nan 8.360 nan 0.000 0.458 133 R N 0.340 120.725 120.500 -0.192 0.000 2.120 133 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 133 R C 2.557 178.981 176.300 0.208 0.000 1.123 133 R CA 0.709 56.711 56.100 -0.165 0.000 0.975 133 R CB -0.263 29.930 30.300 -0.179 0.000 0.866 133 R HN 0.154 nan 8.270 nan 0.000 0.446 134 L N 0.092 121.427 121.223 0.187 0.000 2.156 134 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 134 L C 2.301 179.316 176.870 0.240 0.000 1.095 134 L CA 0.645 55.629 54.840 0.241 0.000 0.770 134 L CB -0.328 41.800 42.059 0.115 0.000 0.914 134 L HN 0.010 nan 8.230 nan 0.000 0.439 135 V N -0.117 119.890 119.914 0.155 0.000 2.287 135 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 135 V C 2.279 178.460 176.094 0.145 0.000 1.053 135 V CA 2.075 64.446 62.300 0.119 0.000 1.027 135 V CB -0.632 31.239 31.823 0.081 0.000 0.646 135 V HN 0.308 nan 8.190 nan 0.000 0.447 136 F N 0.075 120.038 119.950 0.022 0.000 2.043 136 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 136 F C 2.364 178.252 175.800 0.147 0.000 1.118 136 F CA 2.369 60.368 58.000 -0.001 0.000 1.202 136 F CB -0.705 38.159 39.000 -0.227 0.000 0.965 136 F HN 0.226 nan 8.300 nan 0.000 0.482 137 Y N 1.344 121.873 120.300 0.382 0.000 2.102 137 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 137 Y C 2.858 178.775 175.900 0.027 0.000 1.178 137 Y CA 2.698 60.955 58.100 0.262 0.000 1.146 137 Y CB -1.124 37.425 38.460 0.148 0.000 0.968 137 Y HN 0.291 nan 8.280 nan 0.000 0.504 138 T N -2.240 112.330 114.554 0.028 0.000 2.962 138 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 138 T C 1.910 176.508 174.700 -0.169 0.000 1.088 138 T CA 1.456 63.501 62.100 -0.091 0.000 1.127 138 T CB -0.227 68.648 68.868 0.013 0.000 0.883 138 T HN 0.361 nan 8.240 nan 0.000 0.493 139 K N 0.007 120.295 120.400 -0.187 0.000 2.078 139 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 139 K C 0.707 177.134 176.600 -0.287 0.000 1.043 139 K CA 0.326 56.484 56.287 -0.215 0.000 0.960 139 K CB 0.070 32.440 32.500 -0.215 0.000 0.761 139 K HN 0.329 nan 8.250 nan 0.000 0.448 149 G N 2.358 111.074 108.800 -0.141 0.000 2.480 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 149 G C 1.277 176.170 174.900 -0.011 0.000 1.200 149 G CA 1.382 46.453 45.100 -0.049 0.000 0.782 149 G HN 0.476 nan 8.290 nan 0.000 0.554 150 W N 0.377 121.670 121.300 -0.012 0.000 2.418 150 W HA 0.060 4.720 4.660 0.000 0.000 0.292 150 W C 1.890 178.387 176.519 -0.037 0.000 1.213 150 W CA 0.775 58.111 57.345 -0.015 0.000 1.283 150 W CB -1.171 28.283 29.460 -0.010 0.000 1.119 150 W HN 0.122 nan 8.180 nan 0.000 0.542 151 V N 2.580 122.081 119.914 -0.689 0.000 2.407 151 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 151 V C 3.024 178.915 176.094 -0.340 0.000 1.055 151 V CA 2.533 64.391 62.300 -0.737 0.000 1.049 151 V CB -0.629 30.390 31.823 -1.340 0.000 0.662 151 V HN 0.227 nan 8.190 nan 0.000 0.455 152 R N -0.157 120.187 120.500 -0.259 0.000 2.073 152 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 152 R C 2.549 178.802 176.300 -0.077 0.000 1.134 152 R CA 2.117 58.126 56.100 -0.152 0.000 0.952 152 R CB -0.446 29.784 30.300 -0.117 0.000 0.850 152 R HN 0.506 nan 8.270 nan 0.000 0.433 153 R N 0.107 120.599 120.500 -0.014 0.000 2.091 153 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 153 R C 2.092 178.422 176.300 0.049 0.000 1.136 153 R CA 1.715 57.838 56.100 0.039 0.000 0.959 153 R CB -0.188 30.172 30.300 0.100 0.000 0.856 153 R HN 0.150 nan 8.270 nan 0.000 0.437 154 V N 0.920 120.886 119.914 0.088 0.000 2.343 154 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 154 V C 2.462 178.563 176.094 0.012 0.000 1.051 154 V CA 1.878 64.237 62.300 0.099 0.000 1.036 154 V CB -0.660 31.285 31.823 0.204 0.000 0.654 154 V HN 0.560 nan 8.190 nan 0.000 0.451 155 A N -0.545 122.245 122.820 -0.050 0.000 1.902 155 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 155 A C 2.173 179.692 177.584 -0.109 0.000 1.181 155 A CA 2.151 54.141 52.037 -0.080 0.000 0.623 155 A CB -0.542 18.390 19.000 -0.113 0.000 0.818 155 A HN 0.525 nan 8.150 nan 0.000 0.443 156 Q N 0.458 120.175 119.800 -0.138 0.000 2.084 156 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 156 Q C 1.744 177.500 176.000 -0.406 0.000 0.978 156 Q CA 2.053 57.686 55.803 -0.283 0.000 0.844 156 Q CB -0.366 28.241 28.738 -0.218 0.000 0.898 156 Q HN 0.663 nan 8.270 nan 0.000 0.426 157 N N -0.223 118.399 118.700 -0.130 0.000 2.149 157 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 157 N C 1.632 177.156 175.510 0.023 0.000 1.019 157 N CA 1.172 54.233 53.050 0.019 0.000 0.857 157 N CB -0.291 38.266 38.487 0.116 0.000 0.997 157 N HN 0.295 nan 8.380 nan 0.000 0.426 158 L N 0.567 121.784 121.223 -0.010 0.000 2.056 158 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 158 L C 2.161 179.026 176.870 -0.008 0.000 1.078 158 L CA 0.743 55.589 54.840 0.009 0.000 0.749 158 L CB -0.295 41.763 42.059 -0.002 0.000 0.901 158 L HN 0.107 nan 8.230 nan 0.000 0.433 159 I N -0.803 119.719 120.570 -0.079 0.000 2.127 159 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 159 I C 2.424 178.560 176.117 0.032 0.000 1.075 159 I CA 1.641 62.903 61.300 -0.063 0.000 1.334 159 I CB -0.509 37.406 38.000 -0.140 0.000 1.040 159 I HN 0.324 nan 8.210 nan 0.000 0.405 160 H N 0.150 119.235 119.070 0.025 0.000 2.352 160 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 160 H C 2.224 177.569 175.328 0.029 0.000 1.097 160 H CA 0.974 57.037 56.048 0.025 0.000 1.311 160 H CB -0.062 29.716 29.762 0.028 0.000 1.377 160 H HN 0.408 nan 8.280 nan 0.000 0.504 161 A N 0.637 123.550 122.820 0.156 0.000 2.119 161 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 161 A C 1.979 179.609 177.584 0.075 0.000 1.152 161 A CA 0.926 53.028 52.037 0.108 0.000 0.708 161 A CB -0.095 18.970 19.000 0.107 0.000 0.805 161 A HN 0.430 nan 8.150 nan 0.000 0.460 162 S N -0.212 115.528 115.700 0.065 0.000 2.660 162 S HA 0.589 5.059 4.470 -0.000 0.000 0.227 162 S C 0.904 175.529 174.600 0.042 0.000 0.948 162 S CA 0.077 58.305 58.200 0.046 0.000 0.948 162 S CB -0.622 62.599 63.200 0.034 0.000 0.779 162 S HN 0.717 nan 8.310 nan 0.000 0.487 163 A N 0.000 122.850 122.820 0.050 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.061 52.037 0.040 0.000 0.836 163 A CB 0.000 19.023 19.000 0.039 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486