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 1vjn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKITWFGHA CFALEXEGKT IVTDPFXXXX XYPIPNVTAD VVTESHQXXX DATA SEQUENCE XNAHHLVKGN FRVIDRPGAY TVNGVKIKGV ETFXXXXXXX XXXKNIVFVF DATA SEQUENCE EGEGIKVCHL GDLGHVLTPA QVEEIGEIDV LLVPVGGTYT IGPKEAKEVA DATA SEQUENCE DLLNAKVIIP XHYKTKYLKF NLLPVDDFLK LFDSYERVGN ILELFEKPKE DATA SEQUENCE RKVVVXEV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.230 175.328 -0.163 0.000 0.993 0 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 0 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 3 I N 2.871 123.365 120.570 -0.125 0.000 2.418 3 I HA 0.320 4.554 4.170 0.107 0.000 0.287 3 I C -0.649 175.454 176.117 -0.022 0.000 1.008 3 I CA -0.589 60.673 61.300 -0.063 0.000 1.104 3 I CB 2.313 40.270 38.000 -0.071 0.000 1.264 3 I HN 0.473 nan 8.210 nan 0.000 0.438 4 T N 4.880 119.407 114.554 -0.044 0.000 2.779 4 T HA 0.256 4.670 4.350 0.107 0.000 0.280 4 T C -1.104 173.429 174.700 -0.279 0.000 0.987 4 T CA -0.355 61.619 62.100 -0.210 0.000 0.966 4 T CB 0.948 69.583 68.868 -0.389 0.000 0.933 4 T HN 0.345 nan 8.240 nan 0.000 0.442 5 W N 3.929 124.935 121.300 -0.491 0.000 2.390 5 W HA 0.524 5.292 4.660 0.181 0.000 0.312 5 W C -0.896 175.144 176.519 -0.799 0.000 1.123 5 W CA -1.841 55.083 57.345 -0.701 0.000 1.202 5 W CB 0.266 29.452 29.460 -0.457 0.000 1.251 5 W HN 0.681 nan 8.180 nan 0.000 0.511 6 F N 3.240 122.944 119.950 -0.410 0.000 2.682 6 F HA 0.459 5.087 4.527 0.169 0.000 0.308 6 F C 1.355 176.626 175.800 -0.882 0.000 1.093 6 F CA 0.425 58.136 58.000 -0.481 0.000 1.244 6 F CB -0.163 38.636 39.000 -0.335 0.000 1.052 6 F HN 0.540 nan 8.300 nan 0.000 0.573 7 G N -0.724 107.241 108.800 -1.392 0.000 2.555 7 G HA2 0.076 4.100 3.960 0.107 0.000 0.686 7 G HA3 0.076 4.100 3.960 0.107 0.000 0.686 7 G C -0.345 174.048 174.900 -0.845 0.000 1.275 7 G CA -0.640 43.301 45.100 -1.931 0.000 0.871 7 G HN 0.199 nan 8.290 nan 0.000 0.603 8 H N -1.373 117.325 119.070 -0.620 0.000 1.452 8 H HA -0.226 4.395 4.556 0.108 0.000 0.090 8 H C 1.992 177.438 175.328 0.196 0.000 0.910 8 H CA 2.562 58.580 56.048 -0.051 0.000 1.901 8 H CB -1.477 28.209 29.762 -0.127 0.000 2.257 8 H HN 2.056 nan 8.280 nan 0.000 0.961 9 A N 0.481 123.552 122.820 0.418 0.000 2.545 9 A HA 0.358 4.742 4.320 0.107 0.000 0.277 9 A C 0.668 178.571 177.584 0.531 0.000 1.301 9 A CA 0.546 52.845 52.037 0.437 0.000 0.935 9 A CB 0.037 19.331 19.000 0.489 0.000 1.093 9 A HN 0.507 nan 8.150 nan 0.000 0.519 10 C N 0.885 120.371 119.300 0.309 0.000 2.281 10 C HA 0.735 5.259 4.460 0.107 0.000 0.336 10 C C -0.824 174.192 174.990 0.044 0.000 1.217 10 C CA -0.574 58.560 59.018 0.194 0.000 1.730 10 C CB -1.955 25.820 27.740 0.059 0.000 2.338 10 C HN 0.386 nan 8.230 nan 0.000 0.521 11 F N 3.821 123.923 119.950 0.254 0.000 2.561 11 F HA 0.674 5.120 4.527 -0.134 0.000 0.321 11 F C 0.476 176.329 175.800 0.089 0.000 1.065 11 F CA -0.554 57.538 58.000 0.153 0.000 0.934 11 F CB 1.602 40.635 39.000 0.056 0.000 1.215 11 F HN 0.680 nan 8.300 nan 0.000 0.471 12 A N 3.108 126.069 122.820 0.234 0.000 2.288 12 A HA 0.822 5.206 4.320 0.107 0.000 0.320 12 A C -1.234 176.340 177.584 -0.017 0.000 1.217 12 A CA -0.587 51.515 52.037 0.109 0.000 0.840 12 A CB 0.428 19.550 19.000 0.203 0.000 1.179 12 A HN 0.758 nan 8.150 nan 0.000 0.504 13 L N 3.084 124.226 121.223 -0.135 0.000 2.294 13 L HA 0.438 4.842 4.340 0.107 0.000 0.283 13 L C 0.258 177.015 176.870 -0.188 0.000 1.015 13 L CA -0.250 54.469 54.840 -0.202 0.000 0.831 13 L CB 1.164 43.013 42.059 -0.349 0.000 1.217 13 L HN 0.757 nan 8.230 nan 0.000 0.420 17 G N 1.506 110.301 108.800 -0.009 0.000 2.180 17 G HA2 -0.315 3.709 3.960 0.107 0.000 0.263 17 G HA3 -0.315 3.709 3.960 0.107 0.000 0.263 17 G C 0.321 175.212 174.900 -0.015 0.000 0.989 17 G CA 1.060 46.157 45.100 -0.004 0.000 0.692 17 G HN 0.030 nan 8.290 nan 0.000 0.526 18 K N -0.180 120.202 120.400 -0.030 0.000 2.295 18 K HA 0.753 5.137 4.320 0.107 0.000 0.239 18 K C -0.340 176.221 176.600 -0.065 0.000 0.991 18 K CA -0.464 55.800 56.287 -0.037 0.000 0.845 18 K CB 1.640 34.121 32.500 -0.032 0.000 1.197 18 K HN 0.062 nan 8.250 nan 0.000 0.441 19 T N 1.502 116.014 114.554 -0.071 0.000 2.809 19 T HA 0.550 4.964 4.350 0.107 0.000 0.284 19 T C -0.232 174.383 174.700 -0.141 0.000 0.992 19 T CA -0.540 61.501 62.100 -0.099 0.000 0.957 19 T CB 0.647 69.473 68.868 -0.070 0.000 0.942 19 T HN 0.245 nan 8.240 nan 0.000 0.439 20 I N 3.071 123.516 120.570 -0.209 0.000 2.378 20 I HA 0.469 4.703 4.170 0.107 0.000 0.291 20 I C -0.388 175.560 176.117 -0.280 0.000 0.992 20 I CA -0.729 60.395 61.300 -0.293 0.000 1.154 20 I CB 1.868 39.576 38.000 -0.487 0.000 1.315 20 I HN 0.309 nan 8.210 nan 0.000 0.448 21 V N 4.620 124.366 119.914 -0.279 0.000 2.417 21 V HA 0.523 4.707 4.120 0.107 0.000 0.291 21 V C 0.185 176.135 176.094 -0.240 0.000 1.024 21 V CA -0.644 61.519 62.300 -0.228 0.000 0.861 21 V CB 1.786 33.439 31.823 -0.283 0.000 0.985 21 V HN 0.845 nan 8.190 nan 0.000 0.436 22 T N 0.160 114.631 114.554 -0.138 0.000 2.875 22 T HA 0.431 4.845 4.350 0.107 0.000 0.284 22 T C -0.170 174.483 174.700 -0.077 0.000 0.995 22 T CA -0.540 61.467 62.100 -0.154 0.000 1.060 22 T CB 1.045 69.780 68.868 -0.222 0.000 0.967 22 T HN 0.650 nan 8.240 nan 0.000 0.476 23 D N 2.233 122.578 120.400 -0.093 0.000 2.810 23 D HA -0.094 4.610 4.640 0.107 0.000 0.224 23 D C -2.181 174.131 176.300 0.020 0.000 1.222 23 D CA 0.512 54.519 54.000 0.012 0.000 0.698 23 D CB -0.803 40.097 40.800 0.167 0.000 0.961 23 D HN 0.530 nan 8.370 nan 0.000 0.403 24 P HA 0.309 nan 4.420 nan 0.000 0.272 24 P C -0.089 177.119 177.300 -0.152 0.000 1.240 24 P CA -0.297 62.638 63.100 -0.274 0.000 0.791 24 P CB 0.556 32.070 31.700 -0.310 0.000 0.978 32 P HA 0.272 nan 4.420 nan 0.000 0.260 32 P C 0.326 177.657 177.300 0.051 0.000 1.185 32 P CA 0.119 63.246 63.100 0.046 0.000 0.763 32 P CB 0.195 31.923 31.700 0.047 0.000 0.776 33 I N 4.842 125.424 120.570 0.020 0.000 2.919 33 I HA 0.027 4.261 4.170 0.107 0.000 0.299 33 I C -1.477 174.499 176.117 -0.234 0.000 1.221 33 I CA -1.476 59.790 61.300 -0.056 0.000 1.424 33 I CB -1.523 nan 38.000 nan 0.000 1.358 33 I HN 0.337 nan 8.210 nan 0.000 0.551 34 P HA 0.026 nan 4.420 nan 0.000 0.255 34 P C -0.484 176.398 177.300 -0.697 0.000 1.173 34 P CA 0.394 62.925 63.100 -0.949 0.000 0.780 34 P CB 0.147 31.081 31.700 -1.276 0.000 0.758 35 N N 3.708 122.095 118.700 -0.520 0.000 2.485 35 N HA 0.425 5.229 4.740 0.107 0.000 0.243 35 N C -1.476 173.875 175.510 -0.265 0.000 0.987 35 N CA -0.474 52.400 53.050 -0.294 0.000 0.940 35 N CB 0.447 38.855 38.487 -0.132 0.000 1.122 35 N HN 0.136 nan 8.380 nan 0.000 0.509 36 V N 2.343 122.103 119.914 -0.257 0.000 3.108 36 V HA 0.484 4.668 4.120 0.107 0.000 0.287 36 V C -1.226 174.789 176.094 -0.132 0.000 1.436 36 V CA -0.547 61.649 62.300 -0.174 0.000 1.001 36 V CB 2.049 33.727 31.823 -0.241 0.000 1.141 36 V HN 0.606 nan 8.190 nan 0.000 0.443 37 T N 5.637 120.150 114.554 -0.068 0.000 2.756 37 T HA 0.815 5.229 4.350 0.107 0.000 0.290 37 T C -0.113 174.566 174.700 -0.036 0.000 0.985 37 T CA 0.357 62.438 62.100 -0.033 0.000 0.955 37 T CB 1.196 70.059 68.868 -0.009 0.000 0.930 37 T HN 1.277 nan 8.240 nan 0.000 0.451 38 A N 2.431 125.236 122.820 -0.026 0.000 2.340 38 A HA 0.636 5.020 4.320 0.107 0.000 0.331 38 A C 0.581 178.195 177.584 0.050 0.000 1.140 38 A CA -0.716 51.279 52.037 -0.070 0.000 0.801 38 A CB 0.867 19.699 19.000 -0.280 0.000 1.234 38 A HN 0.762 nan 8.150 nan 0.000 0.469 39 D N 0.088 120.491 120.400 0.004 0.000 2.277 39 D HA 0.142 4.846 4.640 0.107 0.000 0.209 39 D C 0.013 176.340 176.300 0.046 0.000 0.970 39 D CA 1.239 55.264 54.000 0.041 0.000 0.874 39 D CB 0.560 41.361 40.800 0.001 0.000 0.982 39 D HN 0.232 nan 8.370 nan 0.000 0.504 40 V N 1.215 121.094 119.914 -0.057 0.000 2.841 40 V HA 0.351 4.535 4.120 0.107 0.000 0.310 40 V C -0.397 175.533 176.094 -0.273 0.000 1.090 40 V CA -0.847 61.386 62.300 -0.112 0.000 0.930 40 V CB 3.069 34.826 31.823 -0.110 0.000 1.014 40 V HN -0.257 nan 8.190 nan 0.000 0.425 41 V N 2.994 122.705 119.914 -0.339 0.000 2.444 41 V HA 0.589 4.773 4.120 0.107 0.000 0.294 41 V C 0.170 176.043 176.094 -0.369 0.000 1.022 41 V CA -0.429 61.602 62.300 -0.447 0.000 0.850 41 V CB 2.214 33.619 31.823 -0.697 0.000 0.992 41 V HN 1.053 nan 8.190 nan 0.000 0.426 42 T N 1.529 115.855 114.554 -0.381 0.000 2.902 42 T HA 0.705 5.119 4.350 0.107 0.000 0.283 42 T C -0.672 173.873 174.700 -0.258 0.000 1.009 42 T CA -0.794 60.993 62.100 -0.522 0.000 1.051 42 T CB 2.014 70.332 68.868 -0.917 0.000 0.999 42 T HN 0.572 nan 8.240 nan 0.000 0.474 43 E N 1.782 121.933 120.200 -0.081 0.000 2.244 43 E HA 0.256 4.670 4.350 0.107 0.000 0.260 43 E C 0.501 177.254 176.600 0.254 0.000 0.884 43 E CA -0.522 55.911 56.400 0.054 0.000 0.777 43 E CB 2.021 31.742 29.700 0.034 0.000 1.197 43 E HN 0.841 nan 8.360 nan 0.000 0.416 44 S N 1.767 117.621 115.700 0.256 0.000 2.461 44 S HA -0.061 4.473 4.470 0.107 0.000 0.228 44 S C 0.836 175.635 174.600 0.331 0.000 1.005 44 S CA 0.678 59.085 58.200 0.346 0.000 0.942 44 S CB -0.294 63.164 63.200 0.431 0.000 0.776 44 S HN 0.705 nan 8.310 nan 0.000 0.514 45 H N -1.203 117.941 119.070 0.124 0.000 2.967 45 H HA 0.434 5.052 4.556 0.104 0.000 0.318 45 H C -0.436 174.925 175.328 0.055 0.000 1.375 45 H CA -0.847 55.239 56.048 0.065 0.000 1.132 45 H CB 0.282 30.057 29.762 0.022 0.000 1.848 45 H HN 0.166 nan 8.280 nan 0.000 0.524 52 A N 1.592 124.346 122.820 -0.111 0.000 2.121 52 A HA -0.143 4.241 4.320 0.107 0.000 0.218 52 A C 1.246 178.769 177.584 -0.103 0.000 1.154 52 A CA 1.633 53.631 52.037 -0.065 0.000 0.679 52 A CB -0.642 18.334 19.000 -0.041 0.000 0.795 52 A HN 0.837 nan 8.150 nan 0.000 0.458 53 H N -2.192 116.857 119.070 -0.034 0.000 2.505 53 H HA 0.173 4.792 4.556 0.105 0.000 0.286 53 H C 1.183 176.523 175.328 0.020 0.000 1.072 53 H CA 0.247 56.235 56.048 -0.100 0.000 1.141 53 H CB -1.098 28.588 29.762 -0.125 0.000 1.550 53 H HN 0.723 nan 8.280 nan 0.000 0.547 54 H N 0.494 119.557 119.070 -0.011 0.000 2.529 54 H HA 0.055 4.676 4.556 0.109 0.000 0.277 54 H C 0.763 176.141 175.328 0.083 0.000 0.999 54 H CA 0.668 56.766 56.048 0.083 0.000 1.256 54 H CB 0.093 29.837 29.762 -0.032 0.000 1.402 54 H HN 0.461 nan 8.280 nan 0.000 0.566 55 L N 1.469 122.512 121.223 -0.300 0.000 2.607 55 L HA 0.196 4.600 4.340 0.107 0.000 0.228 55 L C 0.323 177.113 176.870 -0.132 0.000 1.123 55 L CA -0.262 54.451 54.840 -0.211 0.000 0.890 55 L CB 0.628 42.499 42.059 -0.313 0.000 1.103 55 L HN -0.038 nan 8.230 nan 0.000 0.468 56 V N 1.112 120.964 119.914 -0.102 0.000 2.637 56 V HA 0.015 4.199 4.120 0.107 0.000 0.296 56 V C 0.547 176.687 176.094 0.075 0.000 1.046 56 V CA -0.108 62.108 62.300 -0.139 0.000 1.066 56 V CB 0.892 32.502 31.823 -0.355 0.000 0.968 56 V HN 0.233 nan 8.190 nan 0.000 0.483 57 K N 2.321 122.734 120.400 0.021 0.000 2.090 57 K HA 0.703 5.087 4.320 0.107 0.000 0.250 57 K C 0.445 177.157 176.600 0.187 0.000 1.004 57 K CA 0.445 56.784 56.287 0.087 0.000 0.919 57 K CB 1.228 33.733 32.500 0.008 0.000 1.045 57 K HN 1.143 nan 8.250 nan 0.000 0.471 58 G N 0.739 109.616 108.800 0.129 0.000 2.555 58 G HA2 -0.168 3.856 3.960 0.107 0.000 0.686 58 G HA3 -0.168 3.856 3.960 0.107 0.000 0.686 58 G C -1.304 173.593 174.900 -0.005 0.000 1.275 58 G CA -1.040 44.125 45.100 0.109 0.000 0.871 58 G HN 0.533 nan 8.290 nan 0.000 0.603 59 N N 0.990 119.653 118.700 -0.060 0.000 2.949 59 N HA 0.509 5.313 4.740 0.107 0.000 0.243 59 N C -0.063 175.342 175.510 -0.175 0.000 1.113 59 N CA -0.038 52.889 53.050 -0.205 0.000 0.980 59 N CB -0.073 38.343 38.487 -0.119 0.000 1.256 59 N HN 0.535 nan 8.380 nan 0.000 0.508 60 F N -0.853 119.043 119.950 -0.090 0.000 2.457 60 F HA 0.711 5.306 4.527 0.114 0.000 0.330 60 F C 0.711 176.435 175.800 -0.126 0.000 1.069 60 F CA -1.630 56.301 58.000 -0.115 0.000 1.009 60 F CB 0.644 39.553 39.000 -0.153 0.000 1.276 60 F HN -0.066 nan 8.300 nan 0.000 0.492 61 R N 0.836 121.420 120.500 0.139 0.000 2.368 61 R HA 0.634 5.038 4.340 0.107 0.000 0.302 61 R C -1.927 174.403 176.300 0.051 0.000 1.002 61 R CA -0.746 55.381 56.100 0.045 0.000 0.929 61 R CB 1.097 31.394 30.300 -0.005 0.000 1.073 61 R HN 0.679 nan 8.270 nan 0.000 0.464 62 V N 6.678 126.587 119.914 -0.008 0.000 2.398 62 V HA 0.446 4.630 4.120 0.107 0.000 0.286 62 V C 0.029 176.040 176.094 -0.138 0.000 1.026 62 V CA -0.597 61.641 62.300 -0.102 0.000 0.868 62 V CB 1.352 33.110 31.823 -0.108 0.000 0.982 62 V HN 0.675 nan 8.190 nan 0.000 0.443 63 I N 4.964 125.390 120.570 -0.240 0.000 2.382 63 I HA 0.434 4.668 4.170 0.107 0.000 0.286 63 I C -0.532 175.515 176.117 -0.117 0.000 1.002 63 I CA -0.327 60.794 61.300 -0.299 0.000 1.135 63 I CB 1.693 39.319 38.000 -0.624 0.000 1.288 63 I HN 0.780 nan 8.210 nan 0.000 0.448 64 D N 3.247 123.679 120.400 0.054 0.000 2.673 64 D HA 0.316 5.020 4.640 0.107 0.000 0.278 64 D C 0.176 176.599 176.300 0.205 0.000 1.393 64 D CA -0.210 53.889 54.000 0.164 0.000 0.805 64 D CB 0.447 41.312 40.800 0.109 0.000 1.110 64 D HN 0.455 nan 8.370 nan 0.000 0.476 65 R N 0.429 121.084 120.500 0.259 0.000 2.707 65 R HA 0.755 5.159 4.340 0.107 0.000 0.272 65 R C -3.294 173.165 176.300 0.264 0.000 1.011 65 R CA -1.606 54.626 56.100 0.221 0.000 0.893 65 R CB -0.386 nan 30.300 nan 0.000 1.233 65 R HN -0.019 nan 8.270 nan 0.000 0.464 66 P HA 0.595 nan 4.420 nan 0.000 0.270 66 P C 0.329 177.741 177.300 0.187 0.000 1.223 66 P CA 0.740 63.893 63.100 0.088 0.000 0.785 66 P CB 1.149 32.857 31.700 0.013 0.000 0.923 67 G N -1.002 107.877 108.800 0.131 0.000 2.369 67 G HA2 0.454 4.478 3.960 0.107 0.000 0.307 67 G HA3 0.454 4.478 3.960 0.107 0.000 0.307 67 G C -1.901 172.891 174.900 -0.179 0.000 1.327 67 G CA -0.198 44.838 45.100 -0.107 0.000 0.963 67 G HN 0.520 nan 8.290 nan 0.000 0.590 68 A N -0.316 122.264 122.820 -0.399 0.000 2.304 68 A HA 0.944 5.328 4.320 0.107 0.000 0.323 68 A C -1.067 176.253 177.584 -0.441 0.000 1.195 68 A CA -0.454 51.449 52.037 -0.224 0.000 0.826 68 A CB 0.738 19.667 19.000 -0.118 0.000 1.184 68 A HN 1.279 nan 8.150 nan 0.000 0.496 69 Y N -0.333 119.996 120.300 0.047 0.000 2.609 69 Y HA 0.736 5.351 4.550 0.108 0.000 0.342 69 Y C 0.387 176.311 175.900 0.041 0.000 1.058 69 Y CA -0.778 57.350 58.100 0.046 0.000 1.055 69 Y CB 2.219 40.714 38.460 0.057 0.000 1.292 69 Y HN 0.536 nan 8.280 nan 0.000 0.476 70 T N 1.402 116.077 114.554 0.201 0.000 2.912 70 T HA 0.684 5.098 4.350 0.107 0.000 0.299 70 T C -1.637 173.127 174.700 0.108 0.000 1.052 70 T CA -0.635 61.541 62.100 0.127 0.000 0.996 70 T CB 1.628 70.544 68.868 0.080 0.000 1.070 70 T HN 0.378 nan 8.240 nan 0.000 0.465 71 V N 2.774 122.738 119.914 0.083 0.000 2.569 71 V HA 0.559 4.743 4.120 0.107 0.000 0.301 71 V C 0.617 176.736 176.094 0.041 0.000 1.044 71 V CA -0.264 62.069 62.300 0.056 0.000 0.874 71 V CB 1.021 32.869 31.823 0.042 0.000 1.002 71 V HN 1.215 nan 8.190 nan 0.000 0.424 72 N N 2.707 121.427 118.700 0.032 0.000 2.708 72 N HA -0.043 4.761 4.740 0.107 0.000 0.251 72 N C 1.742 177.268 175.510 0.027 0.000 1.017 72 N CA 1.781 54.846 53.050 0.024 0.000 0.742 72 N CB -1.429 nan 38.487 nan 0.000 0.943 72 N HN 2.620 nan 8.380 nan 0.000 0.539 73 G N -3.627 105.194 108.800 0.034 0.000 2.199 73 G HA2 0.018 4.042 3.960 0.107 0.000 0.254 73 G HA3 0.018 4.042 3.960 0.107 0.000 0.254 73 G C 0.326 175.252 174.900 0.043 0.000 0.982 73 G CA 0.716 45.837 45.100 0.035 0.000 0.632 73 G HN 1.840 nan 8.290 nan 0.000 0.529 74 V N 2.201 122.146 119.914 0.051 0.000 2.461 74 V HA 0.443 4.627 4.120 0.107 0.000 0.275 74 V C 0.549 176.701 176.094 0.096 0.000 1.047 74 V CA -0.643 61.700 62.300 0.072 0.000 0.955 74 V CB 1.574 33.442 31.823 0.074 0.000 0.988 74 V HN 0.208 nan 8.190 nan 0.000 0.471 75 K N 5.100 125.561 120.400 0.101 0.000 2.172 75 K HA 0.648 5.032 4.320 0.107 0.000 0.276 75 K C -0.843 175.835 176.600 0.129 0.000 1.013 75 K CA -0.365 55.986 56.287 0.106 0.000 0.913 75 K CB 2.095 34.640 32.500 0.074 0.000 1.055 75 K HN 0.524 nan 8.250 nan 0.000 0.461 76 I N 2.339 123.000 120.570 0.152 0.000 2.478 76 I HA 0.263 4.497 4.170 0.107 0.000 0.287 76 I C -0.299 175.951 176.117 0.222 0.000 1.042 76 I CA -0.609 60.765 61.300 0.124 0.000 1.067 76 I CB 1.981 40.060 38.000 0.132 0.000 1.233 76 I HN 0.299 nan 8.210 nan 0.000 0.431 77 K N 4.246 124.714 120.400 0.114 0.000 2.270 77 K HA 0.775 5.159 4.320 0.107 0.000 0.255 77 K C -0.488 176.153 176.600 0.069 0.000 0.936 77 K CA -0.561 55.796 56.287 0.116 0.000 0.809 77 K CB 2.006 34.513 32.500 0.012 0.000 1.131 77 K HN 0.798 nan 8.250 nan 0.000 0.427 78 G N 1.992 110.812 108.800 0.033 0.000 2.544 78 G HA2 0.512 4.536 3.960 0.107 0.000 0.313 78 G HA3 0.512 4.536 3.960 0.107 0.000 0.313 78 G C -1.392 173.355 174.900 -0.255 0.000 1.316 78 G CA -0.465 44.393 45.100 -0.403 0.000 0.944 78 G HN 0.385 nan 8.290 nan 0.000 0.489 79 V N 2.089 121.821 119.914 -0.304 0.000 2.407 79 V HA 0.287 4.471 4.120 0.107 0.000 0.291 79 V C -0.051 175.971 176.094 -0.120 0.000 1.018 79 V CA -0.979 61.232 62.300 -0.149 0.000 0.842 79 V CB 1.383 33.145 31.823 -0.102 0.000 0.996 79 V HN 0.842 nan 8.190 nan 0.000 0.426 80 E N 3.310 123.478 120.200 -0.053 0.000 2.376 80 E HA 0.177 4.591 4.350 0.107 0.000 0.266 80 E C 1.043 177.674 176.600 0.052 0.000 1.009 80 E CA 0.770 57.178 56.400 0.013 0.000 0.902 80 E CB 1.228 30.953 29.700 0.043 0.000 0.972 80 E HN 0.873 nan 8.360 nan 0.000 0.439 81 T N 1.568 116.189 114.554 0.110 0.000 2.975 81 T HA 0.197 4.611 4.350 0.107 0.000 0.261 81 T C 0.406 175.285 174.700 0.299 0.000 0.984 81 T CA -0.425 61.785 62.100 0.185 0.000 0.911 81 T CB -0.184 68.751 68.868 0.112 0.000 1.127 81 T HN 0.275 nan 8.240 nan 0.000 0.514 94 N N 4.690 123.469 118.700 0.132 0.000 2.500 94 N HA 0.428 5.232 4.740 0.107 0.000 0.291 94 N C -1.603 173.965 175.510 0.097 0.000 1.092 94 N CA -0.510 52.625 53.050 0.142 0.000 0.890 94 N CB 1.050 39.637 38.487 0.166 0.000 1.466 94 N HN 0.447 nan 8.380 nan 0.000 0.507 95 I N 3.099 123.702 120.570 0.055 0.000 2.312 95 I HA 0.312 4.546 4.170 0.107 0.000 0.290 95 I C -0.048 175.955 176.117 -0.191 0.000 1.008 95 I CA -1.061 60.150 61.300 -0.149 0.000 1.226 95 I CB 1.477 39.311 38.000 -0.278 0.000 1.371 95 I HN 0.173 nan 8.210 nan 0.000 0.468 96 V N 7.018 126.810 119.914 -0.203 0.000 2.555 96 V HA 0.160 4.344 4.120 0.107 0.000 0.286 96 V C -0.206 175.643 176.094 -0.409 0.000 1.044 96 V CA 0.186 62.399 62.300 -0.145 0.000 1.026 96 V CB 0.519 32.291 31.823 -0.084 0.000 0.981 96 V HN 0.342 nan 8.190 nan 0.000 0.480 97 F N 3.296 123.216 119.950 -0.050 0.000 2.495 97 F HA 0.638 5.226 4.527 0.103 0.000 0.327 97 F C 0.013 175.539 175.800 -0.458 0.000 1.103 97 F CA -0.673 57.144 58.000 -0.304 0.000 0.949 97 F CB 2.045 40.794 39.000 -0.417 0.000 1.142 97 F HN 0.163 nan 8.300 nan 0.000 0.457 98 V N 3.995 123.702 119.914 -0.345 0.000 2.495 98 V HA 0.466 4.650 4.120 0.107 0.000 0.298 98 V C -0.845 174.949 176.094 -0.499 0.000 1.031 98 V CA -0.973 61.143 62.300 -0.306 0.000 0.871 98 V CB 1.482 33.240 31.823 -0.109 0.000 0.988 98 V HN 0.450 nan 8.190 nan 0.000 0.432 99 F N 2.056 122.050 119.950 0.073 0.000 2.467 99 F HA 0.584 5.178 4.527 0.111 0.000 0.336 99 F C 0.221 176.034 175.800 0.021 0.000 1.123 99 F CA -0.570 57.454 58.000 0.040 0.000 0.964 99 F CB 1.706 40.709 39.000 0.005 0.000 1.136 99 F HN 0.474 nan 8.300 nan 0.000 0.447 100 E N 2.190 122.493 120.200 0.172 0.000 2.185 100 E HA 0.699 5.113 4.350 0.107 0.000 0.261 100 E C -0.789 175.863 176.600 0.086 0.000 0.879 100 E CA -0.625 55.836 56.400 0.102 0.000 0.756 100 E CB 1.708 31.447 29.700 0.065 0.000 1.152 100 E HN 0.920 nan 8.360 nan 0.000 0.416 101 G N 3.015 111.851 108.800 0.061 0.000 2.633 101 G HA2 0.203 4.227 3.960 0.107 0.000 0.299 101 G HA3 0.203 4.227 3.960 0.107 0.000 0.299 101 G C -0.643 174.266 174.900 0.016 0.000 1.501 101 G CA -0.685 44.437 45.100 0.037 0.000 0.887 101 G HN 0.464 nan 8.290 nan 0.000 0.561 102 E N -0.433 119.775 120.200 0.013 0.000 2.694 102 E HA -0.241 4.173 4.350 0.107 0.000 0.272 102 E C 1.320 177.930 176.600 0.017 0.000 1.040 102 E CA 1.528 57.934 56.400 0.011 0.000 0.809 102 E CB -1.558 28.136 29.700 -0.011 0.000 1.389 102 E HN 2.574 nan 8.360 nan 0.000 0.413 103 G N 0.375 109.188 108.800 0.022 0.000 2.341 103 G HA2 -0.303 3.720 3.960 0.107 0.000 0.292 103 G HA3 -0.303 3.720 3.960 0.107 0.000 0.292 103 G C 0.265 175.177 174.900 0.021 0.000 1.021 103 G CA 1.017 46.131 45.100 0.023 0.000 0.905 103 G HN 0.436 nan 8.290 nan 0.000 0.508 104 I N -0.769 119.813 120.570 0.019 0.000 2.533 104 I HA 0.340 4.574 4.170 0.107 0.000 0.290 104 I C -0.009 176.127 176.117 0.031 0.000 1.056 104 I CA -0.862 60.447 61.300 0.016 0.000 1.057 104 I CB 2.020 40.018 38.000 -0.003 0.000 1.240 104 I HN -0.118 nan 8.210 nan 0.000 0.423 105 K N 5.508 125.927 120.400 0.032 0.000 2.263 105 K HA 0.561 4.945 4.320 0.107 0.000 0.272 105 K C -1.050 175.581 176.600 0.052 0.000 1.033 105 K CA -0.527 55.788 56.287 0.047 0.000 0.884 105 K CB 1.999 34.519 32.500 0.032 0.000 1.107 105 K HN 0.275 nan 8.250 nan 0.000 0.460 106 V N 2.723 122.700 119.914 0.105 0.000 2.483 106 V HA 0.311 4.495 4.120 0.107 0.000 0.295 106 V C -0.379 175.829 176.094 0.191 0.000 1.035 106 V CA -0.917 61.457 62.300 0.123 0.000 0.896 106 V CB 1.626 33.525 31.823 0.127 0.000 0.986 106 V HN 0.885 nan 8.190 nan 0.000 0.447 107 C N 5.042 124.412 119.300 0.117 0.000 2.431 107 C HA 0.524 5.048 4.460 0.107 0.000 0.321 107 C C -0.627 174.436 174.990 0.122 0.000 1.202 107 C CA -0.525 58.554 59.018 0.102 0.000 1.398 107 C CB 0.540 28.296 27.740 0.026 0.000 2.047 107 C HN 1.020 nan 8.230 nan 0.000 0.465 108 H N 5.937 125.076 119.070 0.114 0.000 2.581 108 H HA 0.339 4.955 4.556 0.100 0.000 0.308 108 H C 0.370 175.754 175.328 0.094 0.000 1.040 108 H CA -0.027 56.081 56.048 0.101 0.000 1.231 108 H CB 1.259 31.172 29.762 0.251 0.000 1.396 108 H HN 0.868 nan 8.280 nan 0.000 0.467 109 L N 4.292 125.517 121.223 0.004 0.000 2.552 109 L HA 0.071 4.475 4.340 0.107 0.000 0.227 109 L C 1.638 178.602 176.870 0.156 0.000 1.146 109 L CA 0.752 55.623 54.840 0.051 0.000 0.858 109 L CB -0.230 41.814 42.059 -0.026 0.000 0.969 109 L HN 0.975 nan 8.230 nan 0.000 0.451 110 G N 0.574 109.556 108.800 0.303 0.000 2.512 110 G HA2 -0.297 3.726 3.960 0.107 0.000 0.254 110 G HA3 -0.297 3.726 3.960 0.107 0.000 0.254 110 G C -0.160 174.962 174.900 0.370 0.000 1.199 110 G CA 0.085 45.452 45.100 0.445 0.000 0.941 110 G HN 0.252 nan 8.290 nan 0.000 0.569 111 D N 1.079 121.623 120.400 0.241 0.000 2.706 111 D HA 0.341 5.045 4.640 0.107 0.000 0.236 111 D C 0.900 177.231 176.300 0.052 0.000 1.231 111 D CA -0.418 53.621 54.000 0.066 0.000 0.828 111 D CB 0.070 40.801 40.800 -0.114 0.000 1.015 111 D HN 0.455 nan 8.370 nan 0.000 0.484 112 L N 1.069 122.331 121.223 0.065 0.000 2.706 112 L HA 0.035 4.439 4.340 0.107 0.000 0.282 112 L C 1.381 178.253 176.870 0.004 0.000 1.219 112 L CA 0.597 55.436 54.840 -0.001 0.000 0.935 112 L CB 0.470 42.492 42.059 -0.063 0.000 1.204 112 L HN 0.162 nan 8.230 nan 0.000 0.491 113 G N 3.898 112.736 108.800 0.064 0.000 3.088 113 G HA2 0.162 4.186 3.960 0.107 0.000 0.217 113 G HA3 0.162 4.186 3.960 0.107 0.000 0.217 113 G C -0.034 174.961 174.900 0.158 0.000 1.159 113 G CA 0.630 45.808 45.100 0.130 0.000 0.760 113 G HN 0.928 nan 8.290 nan 0.000 0.550 114 H N -3.666 115.406 119.070 0.003 0.000 3.017 114 H HA 0.601 5.223 4.556 0.110 0.000 0.346 114 H C -1.181 174.146 175.328 -0.001 0.000 1.286 114 H CA -1.210 54.831 56.048 -0.012 0.000 1.120 114 H CB 0.992 30.727 29.762 -0.044 0.000 1.860 114 H HN -0.112 nan 8.280 nan 0.000 0.542 115 V N 2.405 122.329 119.914 0.018 0.000 2.655 115 V HA 0.039 4.223 4.120 0.107 0.000 0.300 115 V C 0.665 176.749 176.094 -0.016 0.000 1.044 115 V CA -0.324 61.966 62.300 -0.017 0.000 1.095 115 V CB 0.371 32.213 31.823 0.032 0.000 0.952 115 V HN 0.511 nan 8.190 nan 0.000 0.485 116 L N 4.387 125.572 121.223 -0.065 0.000 2.467 116 L HA 0.241 4.645 4.340 0.107 0.000 0.270 116 L C 1.001 177.894 176.870 0.038 0.000 1.205 116 L CA -0.077 54.738 54.840 -0.042 0.000 0.828 116 L CB 0.465 42.496 42.059 -0.046 0.000 1.101 116 L HN 0.842 nan 8.230 nan 0.000 0.479 117 T N -1.196 113.398 114.554 0.067 0.000 2.882 117 T HA 0.231 4.645 4.350 0.107 0.000 0.287 117 T C -1.869 172.846 174.700 0.025 0.000 1.014 117 T CA -1.807 60.323 62.100 0.051 0.000 1.049 117 T CB 1.194 70.094 68.868 0.053 0.000 1.001 117 T HN 0.350 nan 8.240 nan 0.000 0.525 118 P HA -0.185 nan 4.420 nan 0.000 0.218 118 P C 1.673 178.977 177.300 0.007 0.000 1.154 118 P CA 1.835 64.940 63.100 0.010 0.000 0.872 118 P CB -0.340 31.364 31.700 0.007 0.000 0.790 119 A N -0.574 122.251 122.820 0.009 0.000 1.877 119 A HA -0.280 4.104 4.320 0.107 0.000 0.216 119 A C 2.285 179.872 177.584 0.005 0.000 1.186 119 A CA 1.913 53.953 52.037 0.006 0.000 0.620 119 A CB -1.382 17.622 19.000 0.006 0.000 0.822 119 A HN 0.210 nan 8.150 nan 0.000 0.443 120 Q N -0.671 119.136 119.800 0.011 0.000 2.079 120 Q HA -0.077 4.327 4.340 0.107 0.000 0.200 120 Q C 2.155 178.152 176.000 -0.006 0.000 0.974 120 Q CA 1.440 57.246 55.803 0.005 0.000 0.840 120 Q CB -0.347 28.402 28.738 0.017 0.000 0.898 120 Q HN 0.453 nan 8.270 nan 0.000 0.430 121 V N 1.492 121.405 119.914 -0.002 0.000 2.282 121 V HA -0.346 3.838 4.120 0.107 0.000 0.249 121 V C 2.625 178.717 176.094 -0.004 0.000 1.057 121 V CA 2.504 64.802 62.300 -0.003 0.000 1.032 121 V CB -1.303 30.521 31.823 0.002 0.000 0.645 121 V HN 0.616 nan 8.190 nan 0.000 0.447 122 E N -0.409 119.790 120.200 -0.002 0.000 2.097 122 E HA -0.346 4.068 4.350 0.107 0.000 0.196 122 E C 2.061 178.657 176.600 -0.006 0.000 1.000 122 E CA 1.861 58.260 56.400 -0.003 0.000 0.804 122 E CB -0.560 nan 29.700 nan 0.000 0.740 122 E HN 0.824 nan 8.360 nan 0.000 0.454 123 E N -1.166 119.028 120.200 -0.010 0.000 2.318 123 E HA 0.104 4.518 4.350 0.107 0.000 0.193 123 E C 2.013 178.600 176.600 -0.021 0.000 0.998 123 E CA 0.362 56.753 56.400 -0.015 0.000 0.859 123 E CB -0.015 29.674 29.700 -0.018 0.000 0.812 123 E HN 0.613 nan 8.360 nan 0.000 0.492 124 I N 0.251 120.808 120.570 -0.022 0.000 2.400 124 I HA 0.134 4.368 4.170 0.107 0.000 0.248 124 I C 1.343 177.451 176.117 -0.015 0.000 1.109 124 I CA 0.674 61.958 61.300 -0.026 0.000 1.425 124 I CB -0.161 37.822 38.000 -0.028 0.000 1.094 124 I HN 0.274 nan 8.210 nan 0.000 0.425 125 G N 1.374 110.169 108.800 -0.008 0.000 2.725 125 G HA2 -0.270 3.754 3.960 0.107 0.000 0.220 125 G HA3 -0.270 3.754 3.960 0.107 0.000 0.220 125 G C -0.260 174.641 174.900 0.002 0.000 1.357 125 G CA -0.296 44.803 45.100 -0.002 0.000 0.866 125 G HN 0.415 nan 8.290 nan 0.000 0.548 126 E N -0.647 119.557 120.200 0.006 0.000 2.354 126 E HA 0.474 4.888 4.350 0.107 0.000 0.269 126 E C -0.137 176.470 176.600 0.010 0.000 1.036 126 E CA -0.663 55.742 56.400 0.009 0.000 0.876 126 E CB 0.374 30.081 29.700 0.011 0.000 1.009 126 E HN 0.405 nan 8.360 nan 0.000 0.416 127 I N 3.910 124.487 120.570 0.012 0.000 2.545 127 I HA 0.111 4.345 4.170 0.107 0.000 0.292 127 I C 0.268 176.392 176.117 0.011 0.000 1.040 127 I CA -0.510 60.796 61.300 0.011 0.000 1.068 127 I CB 1.736 39.741 38.000 0.008 0.000 1.251 127 I HN 0.729 nan 8.210 nan 0.000 0.424 128 D N 3.366 123.771 120.400 0.009 0.000 2.197 128 D HA 0.052 4.756 4.640 0.107 0.000 0.212 128 D C 0.297 176.591 176.300 -0.009 0.000 0.963 128 D CA 1.413 55.415 54.000 0.004 0.000 0.864 128 D CB 0.897 41.700 40.800 0.004 0.000 1.009 128 D HN 0.150 nan 8.370 nan 0.000 0.479 129 V N 2.050 121.953 119.914 -0.019 0.000 2.407 129 V HA 0.291 4.475 4.120 0.107 0.000 0.291 129 V C -0.713 175.346 176.094 -0.059 0.000 1.018 129 V CA -0.793 61.477 62.300 -0.050 0.000 0.842 129 V CB 2.285 34.066 31.823 -0.071 0.000 0.996 129 V HN -0.031 nan 8.190 nan 0.000 0.426 130 L N 6.711 127.889 121.223 -0.075 0.000 2.313 130 L HA 0.641 5.045 4.340 0.107 0.000 0.283 130 L C -0.713 176.053 176.870 -0.173 0.000 1.013 130 L CA -0.068 54.718 54.840 -0.089 0.000 0.816 130 L CB 1.484 43.520 42.059 -0.040 0.000 1.236 130 L HN 0.548 nan 8.230 nan 0.000 0.419 131 L N 6.421 127.495 121.223 -0.247 0.000 2.262 131 L HA 0.621 5.025 4.340 0.107 0.000 0.288 131 L C -0.590 176.087 176.870 -0.323 0.000 1.035 131 L CA -0.698 53.900 54.840 -0.403 0.000 0.820 131 L CB 1.432 43.084 42.059 -0.678 0.000 1.204 131 L HN 0.420 nan 8.230 nan 0.000 0.424 132 V N 6.069 125.822 119.914 -0.267 0.000 2.577 132 V HA 0.614 4.798 4.120 0.107 0.000 0.303 132 V C -2.236 173.747 176.094 -0.185 0.000 1.042 132 V CA -1.844 60.338 62.300 -0.196 0.000 0.872 132 V CB 2.882 34.609 31.823 -0.160 0.000 0.998 132 V HN 0.511 nan 8.190 nan 0.000 0.423 133 P HA 0.216 nan 4.420 nan 0.000 0.275 133 P C 0.063 177.345 177.300 -0.030 0.000 1.227 133 P CA 0.155 63.315 63.100 0.099 0.000 0.781 133 P CB 1.616 33.530 31.700 0.356 0.000 0.906 134 V N -0.848 119.061 119.914 -0.009 0.000 3.337 134 V HA 0.373 4.557 4.120 0.107 0.000 0.307 134 V C 1.598 177.728 176.094 0.060 0.000 1.505 134 V CA 0.995 63.242 62.300 -0.088 0.000 1.072 134 V CB -0.038 31.560 31.823 -0.375 0.000 0.929 134 V HN 0.495 nan 8.190 nan 0.000 0.455 135 G N 0.982 109.858 108.800 0.128 0.000 2.484 135 G HA2 0.340 4.364 3.960 0.107 0.000 0.218 135 G HA3 0.340 4.364 3.960 0.107 0.000 0.218 135 G C 1.489 176.444 174.900 0.092 0.000 1.130 135 G CA 0.759 45.944 45.100 0.142 0.000 0.784 135 G HN 1.635 nan 8.290 nan 0.000 0.543 136 G N -1.251 107.589 108.800 0.066 0.000 2.234 136 G HA2 -0.325 3.699 3.960 0.107 0.000 0.235 136 G HA3 -0.325 3.699 3.960 0.107 0.000 0.235 136 G C 1.235 176.161 174.900 0.042 0.000 0.997 136 G CA 1.313 46.445 45.100 0.054 0.000 0.623 136 G HN 0.498 nan 8.290 nan 0.000 0.514 137 T N -0.573 114.003 114.554 0.036 0.000 2.896 137 T HA 0.291 4.705 4.350 0.107 0.000 0.238 137 T C 2.275 176.986 174.700 0.019 0.000 1.045 137 T CA 2.595 64.711 62.100 0.027 0.000 1.248 137 T CB -0.794 68.088 68.868 0.024 0.000 0.955 137 T HN 1.136 nan 8.240 nan 0.000 0.416 138 Y N 2.183 122.482 120.300 -0.002 0.000 2.475 138 Y HA 0.311 4.925 4.550 0.107 0.000 0.289 138 Y C 1.878 177.775 175.900 -0.004 0.000 1.121 138 Y CA 0.697 58.793 58.100 -0.007 0.000 1.257 138 Y CB -1.066 37.365 38.460 -0.049 0.000 1.026 138 Y HN 0.514 nan 8.280 nan 0.000 0.555 139 T N -1.519 113.025 114.554 -0.018 0.000 2.937 139 T HA 0.539 4.953 4.350 0.107 0.000 0.283 139 T C 0.296 175.011 174.700 0.025 0.000 1.012 139 T CA -0.066 62.032 62.100 -0.003 0.000 0.997 139 T CB 1.000 69.854 68.868 -0.024 0.000 1.136 139 T HN 0.931 nan 8.240 nan 0.000 0.551 140 I N -0.297 120.288 120.570 0.025 0.000 3.045 140 I HA 0.519 4.753 4.170 0.107 0.000 0.288 140 I C 0.869 177.007 176.117 0.034 0.000 1.238 140 I CA -0.679 60.638 61.300 0.028 0.000 1.396 140 I CB -0.397 37.609 38.000 0.011 0.000 1.355 140 I HN 0.819 nan 8.210 nan 0.000 0.601 141 G N 2.559 111.387 108.800 0.046 0.000 2.568 141 G HA2 0.500 4.524 3.960 0.107 0.000 0.293 141 G HA3 0.500 4.524 3.960 0.107 0.000 0.293 141 G C -1.760 173.189 174.900 0.081 0.000 1.347 141 G CA -0.976 44.161 45.100 0.061 0.000 1.039 141 G HN 0.583 nan 8.290 nan 0.000 0.523 142 P HA -0.074 nan 4.420 nan 0.000 0.216 142 P C 1.337 178.813 177.300 0.294 0.000 1.153 142 P CA 1.347 64.615 63.100 0.281 0.000 0.848 142 P CB 0.268 32.148 31.700 0.300 0.000 0.787 143 K N 0.155 120.646 120.400 0.151 0.000 2.057 143 K HA -0.113 4.271 4.320 0.107 0.000 0.206 143 K C 2.222 178.873 176.600 0.085 0.000 1.050 143 K CA 1.287 57.626 56.287 0.087 0.000 0.935 143 K CB -0.245 32.279 32.500 0.039 0.000 0.715 143 K HN 0.248 nan 8.250 nan 0.000 0.439 144 E N 0.768 121.016 120.200 0.079 0.000 2.110 144 E HA -0.174 4.240 4.350 0.107 0.000 0.193 144 E C 2.036 178.684 176.600 0.080 0.000 0.988 144 E CA 1.041 57.478 56.400 0.062 0.000 0.804 144 E CB -0.111 29.617 29.700 0.046 0.000 0.745 144 E HN 0.305 nan 8.360 nan 0.000 0.458 145 A N 1.726 124.615 122.820 0.114 0.000 1.902 145 A HA -0.230 4.154 4.320 0.107 0.000 0.217 145 A C 2.077 179.825 177.584 0.272 0.000 1.181 145 A CA 1.597 53.709 52.037 0.125 0.000 0.623 145 A CB -0.367 18.619 19.000 -0.023 0.000 0.818 145 A HN 0.067 nan 8.150 nan 0.000 0.443 146 K N -0.071 120.555 120.400 0.378 0.000 2.097 146 K HA -0.183 4.201 4.320 0.107 0.000 0.206 146 K C 1.843 178.517 176.600 0.123 0.000 1.049 146 K CA 1.585 58.037 56.287 0.274 0.000 0.933 146 K CB -0.164 32.333 32.500 -0.004 0.000 0.717 146 K HN 0.662 nan 8.250 nan 0.000 0.442 147 E N 0.058 120.305 120.200 0.078 0.000 2.051 147 E HA -0.179 4.235 4.350 0.107 0.000 0.192 147 E C 1.996 178.626 176.600 0.049 0.000 0.991 147 E CA 1.470 57.896 56.400 0.043 0.000 0.799 147 E CB -0.037 29.681 29.700 0.030 0.000 0.748 147 E HN 0.085 nan 8.360 nan 0.000 0.449 148 V N 1.541 121.489 119.914 0.056 0.000 2.343 148 V HA -0.279 3.905 4.120 0.107 0.000 0.247 148 V C 2.369 178.496 176.094 0.054 0.000 1.051 148 V CA 1.820 64.142 62.300 0.036 0.000 1.036 148 V CB -0.759 31.071 31.823 0.013 0.000 0.654 148 V HN 0.332 nan 8.190 nan 0.000 0.451 149 A N 0.020 122.901 122.820 0.102 0.000 1.908 149 A HA -0.268 4.116 4.320 0.107 0.000 0.218 149 A C 2.001 179.640 177.584 0.092 0.000 1.181 149 A CA 2.123 54.232 52.037 0.121 0.000 0.627 149 A CB -0.646 18.492 19.000 0.230 0.000 0.818 149 A HN 0.549 nan 8.150 nan 0.000 0.445 150 D N 0.053 120.502 120.400 0.082 0.000 2.117 150 D HA -0.113 4.591 4.640 0.107 0.000 0.197 150 D C 1.904 178.226 176.300 0.035 0.000 0.987 150 D CA 1.042 55.072 54.000 0.051 0.000 0.829 150 D CB -0.418 40.399 40.800 0.028 0.000 0.961 150 D HN 0.446 nan 8.370 nan 0.000 0.460 151 L N 0.109 121.350 121.223 0.030 0.000 2.191 151 L HA -0.094 4.310 4.340 0.107 0.000 0.212 151 L C 2.015 178.896 176.870 0.017 0.000 1.103 151 L CA 0.638 55.490 54.840 0.019 0.000 0.769 151 L CB -0.110 41.958 42.059 0.015 0.000 0.908 151 L HN 0.020 nan 8.230 nan 0.000 0.438 152 L N -0.959 120.277 121.223 0.022 0.000 2.607 152 L HA 0.116 4.520 4.340 0.107 0.000 0.228 152 L C 0.647 177.530 176.870 0.022 0.000 1.123 152 L CA -0.227 54.623 54.840 0.018 0.000 0.890 152 L CB -0.249 41.819 42.059 0.014 0.000 1.103 152 L HN 0.296 nan 8.230 nan 0.000 0.468 153 N N 1.624 120.341 118.700 0.029 0.000 2.727 153 N HA -0.198 4.606 4.740 0.107 0.000 0.249 153 N C 0.067 175.598 175.510 0.034 0.000 1.048 153 N CA 0.707 53.776 53.050 0.032 0.000 0.714 153 N CB -0.580 37.921 38.487 0.023 0.000 0.959 153 N HN 0.417 nan 8.380 nan 0.000 0.544 154 A N 0.308 123.154 122.820 0.043 0.000 2.462 154 A HA 0.305 4.689 4.320 0.107 0.000 0.243 154 A C 1.302 178.909 177.584 0.038 0.000 1.076 154 A CA 0.149 52.208 52.037 0.036 0.000 0.773 154 A CB 0.508 19.534 19.000 0.043 0.000 1.010 154 A HN 0.327 nan 8.150 nan 0.000 0.493 155 K N 1.472 121.884 120.400 0.020 0.000 2.159 155 K HA 0.152 4.536 4.320 0.107 0.000 0.210 155 K C 0.344 176.942 176.600 -0.003 0.000 1.026 155 K CA 0.764 57.060 56.287 0.015 0.000 0.959 155 K CB -0.605 31.901 32.500 0.011 0.000 0.890 155 K HN 0.458 nan 8.250 nan 0.000 0.459 156 V N 3.506 123.409 119.914 -0.019 0.000 2.432 156 V HA 0.251 4.434 4.120 0.107 0.000 0.271 156 V C 0.120 176.180 176.094 -0.055 0.000 1.046 156 V CA -0.340 61.935 62.300 -0.042 0.000 0.945 156 V CB 0.694 32.489 31.823 -0.047 0.000 0.992 156 V HN 0.135 nan 8.190 nan 0.000 0.471 157 I N 6.466 126.993 120.570 -0.071 0.000 2.410 157 I HA 0.481 4.715 4.170 0.107 0.000 0.286 157 I C -0.519 175.548 176.117 -0.083 0.000 1.009 157 I CA -0.195 61.069 61.300 -0.060 0.000 1.111 157 I CB 1.670 39.657 38.000 -0.021 0.000 1.262 157 I HN 0.427 nan 8.210 nan 0.000 0.443 158 I N 8.757 129.248 120.570 -0.132 0.000 2.354 158 I HA 0.367 4.601 4.170 0.107 0.000 0.286 158 I C -2.096 173.902 176.117 -0.199 0.000 1.007 158 I CA -1.812 59.384 61.300 -0.172 0.000 1.167 158 I CB 1.561 39.401 38.000 -0.266 0.000 1.320 158 I HN 0.295 nan 8.210 nan 0.000 0.458 162 Y N -1.465 118.979 120.300 0.241 0.000 2.686 162 Y HA 0.481 5.078 4.550 0.078 0.000 0.330 162 Y C -0.048 175.954 175.900 0.170 0.000 1.082 162 Y CA -1.827 56.373 58.100 0.166 0.000 1.158 162 Y CB 0.749 39.281 38.460 0.119 0.000 1.333 162 Y HN -0.081 nan 8.280 nan 0.000 0.519 163 K N 1.679 122.294 120.400 0.358 0.000 2.453 163 K HA 0.224 4.608 4.320 0.107 0.000 0.280 163 K C -0.466 176.282 176.600 0.246 0.000 1.045 163 K CA 0.619 57.043 56.287 0.228 0.000 1.059 163 K CB -0.023 32.584 32.500 0.179 0.000 0.901 163 K HN 0.984 nan 8.250 nan 0.000 0.475 164 T N 0.312 114.933 114.554 0.111 0.000 2.858 164 T HA 0.274 4.688 4.350 0.107 0.000 0.285 164 T C 0.914 175.581 174.700 -0.055 0.000 1.052 164 T CA -0.834 61.301 62.100 0.058 0.000 1.009 164 T CB 1.204 70.095 68.868 0.039 0.000 1.241 164 T HN 0.588 nan 8.240 nan 0.000 0.542 165 K N -0.150 120.136 120.400 -0.189 0.000 2.057 165 K HA -0.111 4.273 4.320 0.107 0.000 0.207 165 K C 1.689 178.060 176.600 -0.380 0.000 1.049 165 K CA 1.558 57.648 56.287 -0.329 0.000 0.931 165 K CB -0.862 31.335 32.500 -0.505 0.000 0.714 165 K HN 0.586 nan 8.250 nan 0.000 0.440 166 Y N 0.859 120.954 120.300 -0.341 0.000 2.293 166 Y HA 0.087 4.698 4.550 0.101 0.000 0.291 166 Y C 1.145 176.854 175.900 -0.319 0.000 1.137 166 Y CA 0.414 58.213 58.100 -0.500 0.000 1.202 166 Y CB 0.161 37.910 38.460 -1.184 0.000 0.990 166 Y HN -0.009 nan 8.280 nan 0.000 0.537 167 L N 1.275 122.465 121.223 -0.055 0.000 2.433 167 L HA 0.275 4.679 4.340 0.107 0.000 0.256 167 L C -0.024 176.867 176.870 0.035 0.000 1.063 167 L CA -0.150 54.708 54.840 0.030 0.000 0.922 167 L CB 0.815 42.952 42.059 0.130 0.000 1.238 167 L HN 0.101 nan 8.230 nan 0.000 0.466 168 K N 2.655 123.063 120.400 0.013 0.000 2.374 168 K HA 0.241 4.625 4.320 0.107 0.000 0.196 168 K C 0.191 176.813 176.600 0.036 0.000 1.023 168 K CA 0.168 56.468 56.287 0.021 0.000 1.103 168 K CB 0.330 32.827 32.500 -0.006 0.000 0.848 168 K HN 0.304 nan 8.250 nan 0.000 0.528 169 F N 1.128 121.103 119.950 0.041 0.000 2.449 169 F HA 0.481 5.072 4.527 0.107 0.000 0.342 169 F C 0.876 176.703 175.800 0.045 0.000 1.127 169 F CA -0.561 57.460 58.000 0.036 0.000 0.975 169 F CB -0.102 38.914 39.000 0.026 0.000 1.146 169 F HN 0.366 nan 8.300 nan 0.000 0.444 170 N N 1.280 120.005 118.700 0.042 0.000 2.862 170 N HA -0.081 4.723 4.740 0.107 0.000 0.248 170 N C -0.752 174.792 175.510 0.056 0.000 1.116 170 N CA 1.035 54.110 53.050 0.042 0.000 0.727 170 N CB -2.242 36.264 38.487 0.032 0.000 1.083 170 N HN 1.310 nan 8.380 nan 0.000 0.555 171 L N -0.535 120.731 121.223 0.072 0.000 2.464 171 L HA 0.623 5.027 4.340 0.107 0.000 0.266 171 L C 0.325 177.260 176.870 0.108 0.000 0.965 171 L CA -0.828 54.072 54.840 0.101 0.000 0.833 171 L CB 2.018 44.154 42.059 0.127 0.000 1.296 171 L HN 0.314 nan 8.230 nan 0.000 0.405 172 L N 4.378 125.671 121.223 0.116 0.000 2.439 172 L HA 0.284 4.688 4.340 0.107 0.000 0.269 172 L C -1.864 175.094 176.870 0.145 0.000 1.179 172 L CA -1.566 53.340 54.840 0.111 0.000 0.828 172 L CB 0.476 42.596 42.059 0.101 0.000 1.106 172 L HN 0.296 nan 8.230 nan 0.000 0.467 173 P HA -0.065 nan 4.420 nan 0.000 0.269 173 P C 0.657 177.979 177.300 0.037 0.000 1.215 173 P CA -0.075 63.085 63.100 0.099 0.000 0.780 173 P CB 1.122 32.858 31.700 0.059 0.000 0.898 174 V N 1.944 121.794 119.914 -0.107 0.000 2.720 174 V HA -0.239 3.945 4.120 0.107 0.000 0.256 174 V C 1.312 177.317 176.094 -0.148 0.000 1.082 174 V CA 2.105 64.197 62.300 -0.347 0.000 1.101 174 V CB -1.319 29.914 31.823 -0.983 0.000 0.693 174 V HN 0.435 nan 8.190 nan 0.000 0.479 175 D N 0.262 120.603 120.400 -0.098 0.000 2.158 175 D HA -0.205 4.499 4.640 0.107 0.000 0.197 175 D C 1.731 178.027 176.300 -0.006 0.000 0.995 175 D CA 1.697 55.659 54.000 -0.063 0.000 0.846 175 D CB -0.270 40.518 40.800 -0.020 0.000 0.941 175 D HN 0.489 nan 8.370 nan 0.000 0.456 176 D N -0.869 119.553 120.400 0.037 0.000 2.218 176 D HA -0.121 4.583 4.640 0.107 0.000 0.204 176 D C 1.478 177.859 176.300 0.136 0.000 0.976 176 D CA 0.441 54.484 54.000 0.072 0.000 0.853 176 D CB -0.158 40.690 40.800 0.080 0.000 0.939 176 D HN 0.226 nan 8.370 nan 0.000 0.481 177 F N 0.852 120.793 119.950 -0.015 0.000 2.220 177 F HA 0.094 4.680 4.527 0.098 0.000 0.290 177 F C 1.988 177.865 175.800 0.128 0.000 1.080 177 F CA 0.570 58.601 58.000 0.051 0.000 1.318 177 F CB -0.320 38.688 39.000 0.014 0.000 1.063 177 F HN -0.178 nan 8.300 nan 0.000 0.498 178 L N 0.430 121.620 121.223 -0.056 0.000 2.081 178 L HA -0.270 4.134 4.340 0.107 0.000 0.212 178 L C 2.242 179.121 176.870 0.017 0.000 1.080 178 L CA 1.546 56.290 54.840 -0.160 0.000 0.754 178 L CB -0.882 40.893 42.059 -0.473 0.000 0.893 178 L HN 0.104 nan 8.230 nan 0.000 0.433 179 K N 0.269 120.665 120.400 -0.006 0.000 2.286 179 K HA -0.141 4.243 4.320 0.107 0.000 0.203 179 K C 1.800 178.371 176.600 -0.047 0.000 1.045 179 K CA 1.020 57.308 56.287 0.003 0.000 0.935 179 K CB -0.151 32.343 32.500 -0.011 0.000 0.737 179 K HN 0.373 nan 8.250 nan 0.000 0.460 180 L N -0.097 121.040 121.223 -0.145 0.000 2.591 180 L HA 0.122 4.526 4.340 0.107 0.000 0.228 180 L C 0.092 176.604 176.870 -0.596 0.000 1.133 180 L CA -0.027 54.578 54.840 -0.392 0.000 0.880 180 L CB 0.015 41.719 42.059 -0.591 0.000 1.033 180 L HN -0.034 nan 8.230 nan 0.000 0.450 181 F N -1.282 118.573 119.950 -0.160 0.000 2.598 181 F HA 0.264 4.867 4.527 0.127 0.000 0.327 181 F C 1.335 177.109 175.800 -0.043 0.000 1.057 181 F CA -0.897 57.036 58.000 -0.112 0.000 0.957 181 F CB 0.814 39.729 39.000 -0.141 0.000 1.278 181 F HN -0.203 nan 8.300 nan 0.000 0.484 182 D N -0.172 120.327 120.400 0.165 0.000 2.224 182 D HA -0.016 4.688 4.640 0.107 0.000 0.205 182 D C 0.382 176.738 176.300 0.093 0.000 0.965 182 D CA 1.207 55.261 54.000 0.091 0.000 0.852 182 D CB 0.388 41.221 40.800 0.055 0.000 0.947 182 D HN 0.458 nan 8.370 nan 0.000 0.494 183 S N -1.067 114.709 115.700 0.127 0.000 2.661 183 S HA 0.518 5.052 4.470 0.107 0.000 0.268 183 S C -1.353 173.321 174.600 0.123 0.000 1.162 183 S CA -1.034 57.203 58.200 0.062 0.000 0.817 183 S CB 1.708 64.890 63.200 -0.030 0.000 1.141 183 S HN 0.193 nan 8.310 nan 0.000 0.477 184 Y N -1.228 119.045 120.300 -0.045 0.000 2.656 184 Y HA 0.836 5.444 4.550 0.097 0.000 0.334 184 Y C -1.127 174.747 175.900 -0.044 0.000 1.179 184 Y CA -0.911 57.139 58.100 -0.082 0.000 1.050 184 Y CB 0.959 39.355 38.460 -0.108 0.000 1.308 184 Y HN 0.934 nan 8.280 nan 0.000 0.456 185 E N 1.571 121.826 120.200 0.092 0.000 2.227 185 E HA 0.570 4.984 4.350 0.107 0.000 0.268 185 E C -1.344 175.353 176.600 0.161 0.000 0.907 185 E CA -1.173 55.251 56.400 0.040 0.000 0.786 185 E CB 1.594 31.306 29.700 0.021 0.000 1.191 185 E HN 0.741 nan 8.360 nan 0.000 0.411 186 R N 1.563 122.139 120.500 0.126 0.000 2.532 186 R HA 0.513 4.917 4.340 0.107 0.000 0.295 186 R C -0.356 176.006 176.300 0.104 0.000 0.968 186 R CA -0.713 55.477 56.100 0.150 0.000 0.916 186 R CB 1.682 32.081 30.300 0.165 0.000 1.124 186 R HN 0.391 nan 8.270 nan 0.000 0.463 187 V N -1.329 118.654 119.914 0.114 0.000 3.119 187 V HA 0.811 4.995 4.120 0.107 0.000 0.311 187 V C 0.317 176.482 176.094 0.119 0.000 1.259 187 V CA -0.672 61.687 62.300 0.099 0.000 1.067 187 V CB 1.300 33.173 31.823 0.084 0.000 1.123 187 V HN 0.791 nan 8.190 nan 0.000 0.463 188 G N 0.611 109.473 108.800 0.103 0.000 2.783 188 G HA2 0.199 4.223 3.960 0.107 0.000 0.182 188 G HA3 0.199 4.223 3.960 0.107 0.000 0.182 188 G C 0.577 175.554 174.900 0.129 0.000 1.516 188 G CA 0.264 45.428 45.100 0.108 0.000 1.079 188 G HN 1.087 nan 8.290 nan 0.000 0.573 189 N N -0.480 118.272 118.700 0.086 0.000 2.461 189 N HA 0.047 4.851 4.740 0.107 0.000 0.188 189 N C 0.255 175.780 175.510 0.026 0.000 1.134 189 N CA 0.293 53.381 53.050 0.063 0.000 0.878 189 N CB 0.203 38.670 38.487 -0.034 0.000 0.972 189 N HN 0.348 nan 8.380 nan 0.000 0.456 190 I N 0.734 121.325 120.570 0.035 0.000 2.498 190 I HA 0.318 4.552 4.170 0.107 0.000 0.290 190 I C -1.279 174.857 176.117 0.032 0.000 1.032 190 I CA -1.153 60.155 61.300 0.014 0.000 1.073 190 I CB 2.338 40.342 38.000 0.007 0.000 1.251 190 I HN -0.115 nan 8.210 nan 0.000 0.426 191 L N 6.517 127.746 121.223 0.010 0.000 2.356 191 L HA 0.541 4.945 4.340 0.107 0.000 0.277 191 L C -0.837 176.003 176.870 -0.051 0.000 0.996 191 L CA 0.089 54.928 54.840 -0.001 0.000 0.822 191 L CB 1.585 43.640 42.059 -0.008 0.000 1.256 191 L HN 0.520 nan 8.230 nan 0.000 0.413 192 E N 5.542 125.716 120.200 -0.043 0.000 2.195 192 E HA 0.591 5.005 4.350 0.107 0.000 0.271 192 E C -1.403 175.073 176.600 -0.207 0.000 0.923 192 E CA -0.762 55.540 56.400 -0.162 0.000 0.790 192 E CB 2.403 32.048 29.700 -0.091 0.000 1.155 192 E HN 0.537 nan 8.360 nan 0.000 0.402 193 L N 2.777 123.784 121.223 -0.361 0.000 2.410 193 L HA 0.389 4.793 4.340 0.107 0.000 0.270 193 L C -0.432 176.257 176.870 -0.301 0.000 0.983 193 L CA -0.489 54.229 54.840 -0.203 0.000 0.822 193 L CB 1.129 43.117 42.059 -0.118 0.000 1.285 193 L HN 0.655 nan 8.230 nan 0.000 0.409 194 F N 0.302 120.313 119.950 0.102 0.000 2.682 194 F HA 0.329 4.926 4.527 0.117 0.000 0.308 194 F C 1.121 176.957 175.800 0.061 0.000 1.093 194 F CA 0.123 58.186 58.000 0.104 0.000 1.244 194 F CB 0.905 39.939 39.000 0.057 0.000 1.052 194 F HN 0.613 nan 8.300 nan 0.000 0.573 195 E N 0.077 120.372 120.200 0.159 0.000 2.407 195 E HA 0.626 5.040 4.350 0.107 0.000 0.279 195 E C -0.689 175.945 176.600 0.056 0.000 1.012 195 E CA -0.707 55.753 56.400 0.101 0.000 0.800 195 E CB 0.445 30.204 29.700 0.099 0.000 1.276 195 E HN 0.037 nan 8.360 nan 0.000 0.452 196 K N 2.740 123.165 120.400 0.042 0.000 2.436 196 K HA 0.492 4.876 4.320 0.107 0.000 0.282 196 K C -1.715 174.901 176.600 0.027 0.000 1.044 196 K CA -0.510 55.793 56.287 0.026 0.000 1.028 196 K CB -0.570 31.945 32.500 0.025 0.000 0.919 196 K HN 0.540 nan 8.250 nan 0.000 0.474 197 P HA 0.217 nan 4.420 nan 0.000 0.271 197 P C 0.293 177.604 177.300 0.020 0.000 1.220 197 P CA 0.064 63.175 63.100 0.020 0.000 0.768 197 P CB 1.222 32.928 31.700 0.009 0.000 0.848 198 K N 2.207 122.620 120.400 0.022 0.000 2.353 198 K HA 0.127 4.511 4.320 0.107 0.000 0.195 198 K C 0.818 177.430 176.600 0.019 0.000 1.031 198 K CA 0.573 56.872 56.287 0.020 0.000 1.079 198 K CB 0.083 32.595 32.500 0.021 0.000 0.857 198 K HN 0.672 nan 8.250 nan 0.000 0.535 199 E N -0.316 119.895 120.200 0.019 0.000 2.343 199 E HA 0.354 4.768 4.350 0.107 0.000 0.270 199 E C -1.190 175.421 176.600 0.019 0.000 0.895 199 E CA -1.225 55.187 56.400 0.020 0.000 0.767 199 E CB 2.312 32.023 29.700 0.018 0.000 1.248 199 E HN 0.297 nan 8.360 nan 0.000 0.440 200 R N 1.684 122.200 120.500 0.027 0.000 2.491 200 R HA 0.183 4.587 4.340 0.107 0.000 0.283 200 R C -0.850 175.456 176.300 0.009 0.000 1.072 200 R CA 0.098 56.215 56.100 0.029 0.000 1.048 200 R CB 0.466 30.805 30.300 0.065 0.000 0.983 200 R HN 0.276 nan 8.270 nan 0.000 0.450 201 K N 3.232 123.617 120.400 -0.025 0.000 2.571 201 K HA 0.211 4.595 4.320 0.107 0.000 0.252 201 K C -1.906 174.625 176.600 -0.115 0.000 0.956 201 K CA -0.602 55.652 56.287 -0.054 0.000 0.822 201 K CB 1.877 34.362 32.500 -0.025 0.000 1.286 201 K HN 0.326 nan 8.250 nan 0.000 0.439 202 V N 4.400 124.193 119.914 -0.202 0.000 2.432 202 V HA 0.460 4.644 4.120 0.107 0.000 0.271 202 V C -0.475 175.571 176.094 -0.081 0.000 1.046 202 V CA -0.689 61.456 62.300 -0.259 0.000 0.945 202 V CB 1.335 32.810 31.823 -0.580 0.000 0.992 202 V HN 0.511 nan 8.190 nan 0.000 0.471 203 V N 6.432 126.314 119.914 -0.053 0.000 2.407 203 V HA 0.463 4.646 4.120 0.107 0.000 0.291 203 V C 0.052 176.153 176.094 0.012 0.000 1.018 203 V CA -0.385 61.917 62.300 0.004 0.000 0.842 203 V CB 1.829 33.646 31.823 -0.010 0.000 0.996 203 V HN 0.632 nan 8.190 nan 0.000 0.426 207 V N 0.000 119.888 119.914 -0.043 0.000 2.409 207 V HA 0.000 4.184 4.120 0.107 0.000 0.244 207 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 207 V CB 0.000 31.625 31.823 -0.330 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556