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 3kov_1_J DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YNEPHESRTN SDIVEALNKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N -0.254 120.247 120.500 0.001 0.000 2.113 3 R HA -0.063 4.277 4.340 0.000 0.000 0.244 3 R C 0.576 176.877 176.300 0.001 0.000 1.142 3 R CA 1.396 57.496 56.100 0.001 0.000 0.953 3 R CB -0.175 30.126 30.300 0.001 0.000 0.860 3 R HN 0.304 nan 8.270 nan 0.000 0.438 4 K N 0.591 120.991 120.400 0.001 0.000 2.259 4 K HA 0.223 4.543 4.320 0.000 0.000 0.249 4 K C -0.743 175.857 176.600 0.001 0.000 0.942 4 K CA -0.708 55.580 56.287 0.001 0.000 0.816 4 K CB 2.190 34.691 32.500 0.002 0.000 1.155 4 K HN -0.142 nan 8.250 nan 0.000 0.428 5 K N 3.169 123.569 120.400 0.000 0.000 2.202 5 K HA 0.238 4.558 4.320 0.000 0.000 0.264 5 K C -0.274 176.326 176.600 0.001 0.000 1.010 5 K CA -0.474 55.813 56.287 -0.000 0.000 0.940 5 K CB 0.533 33.032 32.500 -0.001 0.000 0.983 5 K HN 0.523 nan 8.250 nan 0.000 0.475 6 I N 0.199 120.769 120.570 0.000 0.000 2.730 6 I HA 0.328 4.498 4.170 0.000 0.000 0.298 6 I C -1.177 174.941 176.117 0.002 0.000 1.089 6 I CA -0.956 60.345 61.300 0.002 0.000 1.041 6 I CB 1.657 39.659 38.000 0.003 0.000 1.235 6 I HN 0.570 nan 8.210 nan 0.000 0.423 7 Q N 4.398 124.200 119.800 0.003 0.000 2.279 7 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 7 Q C -0.116 175.887 176.000 0.005 0.000 0.937 7 Q CA -0.726 55.079 55.803 0.003 0.000 0.933 7 Q CB 2.029 30.769 28.738 0.004 0.000 1.189 7 Q HN 0.533 nan 8.270 nan 0.000 0.417 8 I N 3.831 124.403 120.570 0.004 0.000 2.671 8 I HA 0.009 4.179 4.170 0.000 0.000 0.285 8 I C 0.354 176.476 176.117 0.008 0.000 1.148 8 I CA 0.850 62.154 61.300 0.006 0.000 1.386 8 I CB -1.519 36.484 38.000 0.004 0.000 1.406 8 I HN 0.574 nan 8.210 nan 0.000 0.540 9 T N 3.321 117.882 114.554 0.011 0.000 2.907 9 T HA 0.227 4.577 4.350 0.000 0.000 0.344 9 T C -0.293 174.416 174.700 0.015 0.000 1.675 9 T CA -1.151 60.957 62.100 0.012 0.000 1.076 9 T CB 1.482 70.356 68.868 0.009 0.000 1.483 9 T HN 0.634 nan 8.240 nan 0.000 0.487 10 R N 1.657 122.167 120.500 0.016 0.000 2.488 10 R HA 0.073 4.413 4.340 0.000 0.000 0.317 10 R C 0.049 176.358 176.300 0.016 0.000 0.941 10 R CA -0.408 55.703 56.100 0.018 0.000 1.076 10 R CB -0.083 30.226 30.300 0.015 0.000 0.917 10 R HN 0.527 nan 8.270 nan 0.000 0.407 11 I N 7.023 127.605 120.570 0.019 0.000 2.769 11 I HA -0.159 4.011 4.170 0.000 0.000 0.285 11 I C 1.499 177.623 176.117 0.012 0.000 1.173 11 I CA 0.489 61.799 61.300 0.017 0.000 1.389 11 I CB 0.107 38.121 38.000 0.022 0.000 1.404 11 I HN 0.756 nan 8.210 nan 0.000 0.544 12 M N 3.386 122.991 119.600 0.009 0.000 2.319 12 M HA -0.076 4.404 4.480 0.000 0.000 0.265 12 M C 0.670 176.973 176.300 0.005 0.000 1.068 12 M CA 0.703 56.006 55.300 0.006 0.000 1.118 12 M CB -1.075 31.528 32.600 0.005 0.000 1.395 12 M HN 0.481 nan 8.290 nan 0.000 0.435 13 D N 1.798 122.202 120.400 0.006 0.000 2.348 13 D HA 0.002 4.642 4.640 0.000 0.000 0.259 13 D C 1.062 177.364 176.300 0.004 0.000 1.296 13 D CA 0.221 54.224 54.000 0.005 0.000 0.931 13 D CB 0.627 41.431 40.800 0.007 0.000 1.067 13 D HN 0.018 nan 8.370 nan 0.000 0.503 14 E N 3.235 123.435 120.200 0.000 0.000 2.208 14 E HA -0.261 4.089 4.350 0.000 0.000 0.202 14 E C 1.539 178.137 176.600 -0.002 0.000 1.014 14 E CA 1.078 57.475 56.400 -0.004 0.000 0.819 14 E CB 0.085 29.782 29.700 -0.006 0.000 0.735 14 E HN 0.603 nan 8.360 nan 0.000 0.469 15 R N -0.021 120.481 120.500 0.003 0.000 2.052 15 R HA 0.022 4.362 4.340 0.000 0.000 0.224 15 R C 2.247 178.556 176.300 0.015 0.000 1.149 15 R CA 0.639 56.743 56.100 0.007 0.000 0.962 15 R CB -0.180 30.124 30.300 0.007 0.000 0.856 15 R HN 0.056 nan 8.270 nan 0.000 0.433 16 N N 1.317 120.026 118.700 0.015 0.000 2.205 16 N HA -0.204 4.536 4.740 0.000 0.000 0.186 16 N C 1.719 177.247 175.510 0.031 0.000 1.015 16 N CA 1.212 54.274 53.050 0.021 0.000 0.862 16 N CB 0.005 38.502 38.487 0.016 0.000 0.986 16 N HN 0.147 nan 8.380 nan 0.000 0.429 17 R N 0.529 121.045 120.500 0.028 0.000 2.080 17 R HA -0.088 4.252 4.340 0.000 0.000 0.236 17 R C 2.141 178.476 176.300 0.059 0.000 1.137 17 R CA 1.396 57.519 56.100 0.039 0.000 0.943 17 R CB -0.325 29.984 30.300 0.016 0.000 0.846 17 R HN 0.156 nan 8.270 nan 0.000 0.431 18 Q N 0.201 120.017 119.800 0.026 0.000 2.181 18 Q HA -0.116 4.224 4.340 0.000 0.000 0.205 18 Q C 2.015 178.070 176.000 0.091 0.000 0.980 18 Q CA 1.717 57.535 55.803 0.026 0.000 0.862 18 Q CB 0.119 28.855 28.738 -0.003 0.000 0.905 18 Q HN 0.353 nan 8.270 nan 0.000 0.429 19 V N -0.375 119.581 119.914 0.069 0.000 2.302 19 V HA -0.170 3.950 4.120 0.000 0.000 0.243 19 V C 2.308 178.446 176.094 0.073 0.000 1.036 19 V CA 1.956 64.294 62.300 0.063 0.000 1.020 19 V CB -0.950 30.895 31.823 0.036 0.000 0.657 19 V HN 0.293 nan 8.190 nan 0.000 0.453 20 T N 0.533 115.129 114.554 0.069 0.000 2.720 20 T HA -0.233 4.117 4.350 0.000 0.000 0.268 20 T C 1.656 176.393 174.700 0.063 0.000 1.037 20 T CA 2.164 64.296 62.100 0.053 0.000 1.144 20 T CB -0.453 68.443 68.868 0.047 0.000 0.864 20 T HN 0.431 nan 8.240 nan 0.000 0.444 21 F N 2.152 122.074 119.950 -0.048 0.000 2.043 21 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 21 F C 2.500 178.244 175.800 -0.094 0.000 1.121 21 F CA 1.909 59.858 58.000 -0.085 0.000 1.199 21 F CB -0.970 37.964 39.000 -0.111 0.000 0.968 21 F HN 0.064 nan 8.300 nan 0.000 0.478 22 T N 0.984 115.612 114.554 0.123 0.000 2.699 22 T HA -0.237 4.113 4.350 0.000 0.000 0.268 22 T C 1.902 176.564 174.700 -0.063 0.000 1.036 22 T CA 1.999 64.107 62.100 0.014 0.000 1.147 22 T CB -0.313 68.616 68.868 0.101 0.000 0.862 22 T HN 0.298 nan 8.240 nan 0.000 0.446 23 K N 0.736 121.120 120.400 -0.026 0.000 1.984 23 K HA -0.003 4.317 4.320 0.000 0.000 0.209 23 K C 2.670 179.267 176.600 -0.004 0.000 1.046 23 K CA 1.102 57.390 56.287 0.002 0.000 0.934 23 K CB -0.191 32.314 32.500 0.008 0.000 0.717 23 K HN 0.210 nan 8.250 nan 0.000 0.438 24 R N 1.237 121.691 120.500 -0.076 0.000 2.092 24 R HA -0.104 4.236 4.340 0.000 0.000 0.231 24 R C 2.350 178.542 176.300 -0.181 0.000 1.119 24 R CA 1.225 57.260 56.100 -0.108 0.000 0.970 24 R CB -0.141 30.092 30.300 -0.112 0.000 0.864 24 R HN 0.151 nan 8.270 nan 0.000 0.440 25 K N 0.355 120.563 120.400 -0.321 0.000 2.089 25 K HA -0.235 4.085 4.320 0.000 0.000 0.210 25 K C 1.818 178.323 176.600 -0.158 0.000 1.048 25 K CA 1.714 57.774 56.287 -0.379 0.000 0.926 25 K CB -0.249 31.841 32.500 -0.684 0.000 0.714 25 K HN 0.076 nan 8.250 nan 0.000 0.448 26 F N 0.926 120.755 119.950 -0.202 0.000 2.146 26 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 26 F C 1.981 177.707 175.800 -0.124 0.000 1.096 26 F CA 1.759 59.679 58.000 -0.133 0.000 1.275 26 F CB -0.827 38.117 39.000 -0.094 0.000 1.008 26 F HN 0.111 nan 8.300 nan 0.000 0.480 27 G N 0.784 109.477 108.800 -0.178 0.000 2.446 27 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 27 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 27 G C 1.627 176.349 174.900 -0.297 0.000 1.168 27 G CA 0.989 45.938 45.100 -0.252 0.000 0.771 27 G HN 0.391 nan 8.290 nan 0.000 0.551 28 L N 0.768 121.845 121.223 -0.242 0.000 1.989 28 L HA -0.017 4.323 4.340 0.000 0.000 0.211 28 L C 2.977 179.660 176.870 -0.312 0.000 1.071 28 L CA 1.782 56.483 54.840 -0.232 0.000 0.749 28 L CB -0.598 41.342 42.059 -0.200 0.000 0.890 28 L HN 0.273 nan 8.230 nan 0.000 0.431 29 M N -1.066 118.315 119.600 -0.365 0.000 2.159 29 M HA -0.246 4.234 4.480 0.000 0.000 0.263 29 M C 2.267 178.234 176.300 -0.554 0.000 1.063 29 M CA 1.764 56.760 55.300 -0.506 0.000 1.110 29 M CB -0.522 31.870 32.600 -0.345 0.000 1.374 29 M HN 0.249 nan 8.290 nan 0.000 0.411 30 K N 0.760 120.820 120.400 -0.567 0.000 2.026 30 K HA -0.170 4.150 4.320 0.000 0.000 0.208 30 K C 2.063 178.542 176.600 -0.202 0.000 1.048 30 K CA 1.220 57.256 56.287 -0.417 0.000 0.929 30 K CB 0.121 32.278 32.500 -0.572 0.000 0.713 30 K HN 0.052 nan 8.250 nan 0.000 0.439 31 K N 0.625 120.878 120.400 -0.245 0.000 2.009 31 K HA -0.143 4.177 4.320 0.000 0.000 0.210 31 K C 2.207 178.685 176.600 -0.204 0.000 1.049 31 K CA 1.537 57.710 56.287 -0.189 0.000 0.929 31 K CB -0.746 31.652 32.500 -0.169 0.000 0.714 31 K HN 0.302 nan 8.250 nan 0.000 0.440 32 A N 1.102 123.757 122.820 -0.275 0.000 1.903 32 A HA -0.259 4.061 4.320 0.000 0.000 0.219 32 A C 2.214 179.671 177.584 -0.211 0.000 1.191 32 A CA 2.047 53.913 52.037 -0.286 0.000 0.638 32 A CB -1.043 17.646 19.000 -0.519 0.000 0.823 32 A HN 0.456 nan 8.150 nan 0.000 0.451 33 Y N 1.179 121.237 120.300 -0.402 0.000 2.053 33 Y HA -0.266 4.284 4.550 0.000 0.000 0.277 33 Y C 2.142 178.004 175.900 -0.063 0.000 1.159 33 Y CA 2.336 60.345 58.100 -0.152 0.000 1.125 33 Y CB -0.759 37.601 38.460 -0.168 0.000 0.969 33 Y HN 0.530 nan 8.280 nan 0.000 0.492 34 E N -0.115 119.740 120.200 -0.574 0.000 2.072 34 E HA -0.186 4.164 4.350 0.000 0.000 0.191 34 E C 2.125 178.527 176.600 -0.331 0.000 0.985 34 E CA 1.194 57.226 56.400 -0.613 0.000 0.801 34 E CB -0.422 29.072 29.700 -0.344 0.000 0.750 34 E HN 0.456 nan 8.360 nan 0.000 0.452 35 L N 1.479 122.577 121.223 -0.208 0.000 1.989 35 L HA -0.220 4.120 4.340 0.000 0.000 0.211 35 L C 2.475 179.285 176.870 -0.100 0.000 1.071 35 L CA 2.360 57.124 54.840 -0.126 0.000 0.749 35 L CB -1.080 40.925 42.059 -0.089 0.000 0.890 35 L HN 0.096 nan 8.230 nan 0.000 0.431 36 S N -1.330 114.330 115.700 -0.068 0.000 2.389 36 S HA -0.229 4.241 4.470 0.000 0.000 0.231 36 S C 1.847 176.419 174.600 -0.047 0.000 1.052 36 S CA 2.295 60.491 58.200 -0.008 0.000 1.053 36 S CB -0.784 62.478 63.200 0.104 0.000 0.886 36 S HN 0.322 nan 8.310 nan 0.000 0.456 37 V N 1.336 121.168 119.914 -0.136 0.000 2.374 37 V HA 0.091 4.211 4.120 0.000 0.000 0.241 37 V C 2.528 178.558 176.094 -0.106 0.000 1.034 37 V CA 1.386 63.608 62.300 -0.129 0.000 1.037 37 V CB -0.713 30.957 31.823 -0.255 0.000 0.682 37 V HN 0.460 nan 8.190 nan 0.000 0.463 38 L N -0.233 120.908 121.223 -0.137 0.000 2.051 38 L HA -0.266 4.074 4.340 0.000 0.000 0.214 38 L C 2.008 178.842 176.870 -0.060 0.000 1.076 38 L CA 1.654 56.437 54.840 -0.095 0.000 0.758 38 L CB -0.501 41.497 42.059 -0.102 0.000 0.890 38 L HN 0.432 nan 8.230 nan 0.000 0.433 39 C N -1.226 118.041 119.300 -0.055 0.000 3.104 39 C HA 0.199 4.659 4.460 0.000 0.000 0.284 39 C C 0.896 175.874 174.990 -0.021 0.000 1.326 39 C CA -0.672 58.325 59.018 -0.034 0.000 1.725 39 C CB -0.843 26.878 27.740 -0.032 0.000 2.156 39 C HN 0.637 nan 8.230 nan 0.000 0.638 40 D N 0.794 121.182 120.400 -0.021 0.000 2.723 40 D HA -0.180 4.460 4.640 0.000 0.000 0.236 40 D C 0.018 176.318 176.300 -0.001 0.000 1.138 40 D CA 0.921 54.916 54.000 -0.008 0.000 0.676 40 D CB -1.386 39.412 40.800 -0.005 0.000 1.069 40 D HN 0.696 nan 8.370 nan 0.000 0.430 41 C N -0.974 118.326 119.300 -0.001 0.000 2.562 41 C HA 0.832 5.292 4.460 0.000 0.000 0.332 41 C C 0.356 175.356 174.990 0.016 0.000 1.201 41 C CA -1.116 57.905 59.018 0.006 0.000 1.803 41 C CB 1.780 29.521 27.740 0.001 0.000 2.328 41 C HN 0.309 nan 8.230 nan 0.000 0.500 42 E N 1.020 121.228 120.200 0.015 0.000 2.174 42 E HA 0.639 4.989 4.350 0.000 0.000 0.282 42 E C -0.809 175.805 176.600 0.022 0.000 0.992 42 E CA -0.083 56.326 56.400 0.015 0.000 0.803 42 E CB 1.344 31.047 29.700 0.005 0.000 1.090 42 E HN 0.590 nan 8.360 nan 0.000 0.396 43 I N 1.769 122.366 120.570 0.045 0.000 2.608 43 I HA 0.563 4.733 4.170 0.000 0.000 0.295 43 I C -0.654 175.497 176.117 0.057 0.000 1.049 43 I CA -0.923 60.429 61.300 0.087 0.000 1.063 43 I CB 2.047 40.168 38.000 0.201 0.000 1.248 43 I HN 0.476 nan 8.210 nan 0.000 0.424 44 A N 6.079 128.926 122.820 0.045 0.000 2.374 44 A HA 0.820 5.140 4.320 0.000 0.000 0.305 44 A C -1.602 176.018 177.584 0.060 0.000 1.053 44 A CA -0.431 51.611 52.037 0.009 0.000 0.726 44 A CB 1.679 20.652 19.000 -0.044 0.000 1.229 44 A HN 0.555 nan 8.150 nan 0.000 0.431 45 L N 3.126 124.418 121.223 0.115 0.000 2.381 45 L HA 0.788 5.128 4.340 0.000 0.000 0.274 45 L C -1.362 175.538 176.870 0.049 0.000 0.988 45 L CA -0.318 54.581 54.840 0.099 0.000 0.824 45 L CB 1.239 43.398 42.059 0.168 0.000 1.263 45 L HN 0.609 nan 8.230 nan 0.000 0.410 46 I N 6.231 126.807 120.570 0.010 0.000 2.466 46 I HA 0.494 4.664 4.170 0.000 0.000 0.289 46 I C -0.803 175.300 176.117 -0.022 0.000 1.026 46 I CA -0.377 60.903 61.300 -0.035 0.000 1.078 46 I CB 1.818 39.793 38.000 -0.042 0.000 1.249 46 I HN 0.509 nan 8.210 nan 0.000 0.429 47 I N 5.719 126.256 120.570 -0.056 0.000 2.545 47 I HA 0.440 4.610 4.170 0.000 0.000 0.292 47 I C -1.233 174.892 176.117 0.013 0.000 1.040 47 I CA -0.544 60.791 61.300 0.057 0.000 1.068 47 I CB 2.198 40.264 38.000 0.109 0.000 1.251 47 I HN 0.348 nan 8.210 nan 0.000 0.424 48 F N 4.368 124.480 119.950 0.269 0.000 2.499 48 F HA 0.299 4.826 4.527 -0.000 0.000 0.333 48 F C 0.292 176.225 175.800 0.221 0.000 1.138 48 F CA -0.936 57.225 58.000 0.268 0.000 0.945 48 F CB 1.458 40.545 39.000 0.145 0.000 1.181 48 F HN 0.516 nan 8.300 nan 0.000 0.435 49 N N 0.417 119.353 118.700 0.394 0.000 2.354 49 N HA 0.019 4.759 4.740 0.000 0.000 0.246 49 N C 0.909 176.452 175.510 0.054 0.000 1.285 49 N CA 0.002 53.069 53.050 0.027 0.000 0.925 49 N CB 0.441 38.700 38.487 -0.380 0.000 1.174 49 N HN 0.517 nan 8.380 nan 0.000 0.478 50 S N -0.625 115.047 115.700 -0.047 0.000 2.444 50 S HA -0.210 4.260 4.470 0.000 0.000 0.244 50 S C 0.897 175.499 174.600 0.003 0.000 1.025 50 S CA 1.401 59.592 58.200 -0.015 0.000 0.995 50 S CB -0.673 62.499 63.200 -0.046 0.000 0.781 50 S HN 0.632 nan 8.310 nan 0.000 0.496 51 S N 1.408 117.116 115.700 0.013 0.000 2.575 51 S HA 0.277 4.747 4.470 0.000 0.000 0.237 51 S C 0.147 174.788 174.600 0.068 0.000 0.975 51 S CA -0.489 57.726 58.200 0.026 0.000 0.960 51 S CB -0.127 63.081 63.200 0.013 0.000 0.822 51 S HN 0.461 nan 8.310 nan 0.000 0.472 52 N N 1.659 120.429 118.700 0.116 0.000 2.747 52 N HA -0.156 4.584 4.740 0.000 0.000 0.249 52 N C -0.254 175.437 175.510 0.301 0.000 1.107 52 N CA 0.887 54.030 53.050 0.155 0.000 0.707 52 N CB -0.860 37.628 38.487 0.002 0.000 1.054 52 N HN 0.560 nan 8.380 nan 0.000 0.555 53 K N 0.517 121.108 120.400 0.318 0.000 2.098 53 K HA 0.478 4.798 4.320 0.000 0.000 0.258 53 K C -0.300 176.400 176.600 0.166 0.000 0.973 53 K CA -0.673 55.728 56.287 0.190 0.000 0.898 53 K CB 0.958 33.501 32.500 0.072 0.000 1.057 53 K HN 0.074 nan 8.250 nan 0.000 0.447 54 L N 3.723 124.797 121.223 -0.248 0.000 2.309 54 L HA 0.545 4.885 4.340 0.000 0.000 0.282 54 L C -1.721 174.717 176.870 -0.719 0.000 1.036 54 L CA -0.004 54.549 54.840 -0.478 0.000 0.806 54 L CB 0.707 42.517 42.059 -0.416 0.000 1.220 54 L HN 0.499 nan 8.230 nan 0.000 0.429 55 F N 2.909 122.751 119.950 -0.179 0.000 2.561 55 F HA 0.637 5.164 4.527 0.001 0.000 0.313 55 F C -0.549 175.196 175.800 -0.092 0.000 1.126 55 F CA -0.557 57.407 58.000 -0.058 0.000 0.918 55 F CB 1.912 40.939 39.000 0.046 0.000 1.199 55 F HN 0.563 nan 8.300 nan 0.000 0.444 56 Q N 2.139 121.999 119.800 0.101 0.000 2.345 56 Q HA 0.645 4.985 4.340 0.000 0.000 0.275 56 Q C -2.115 173.956 176.000 0.118 0.000 1.063 56 Q CA -1.094 54.743 55.803 0.057 0.000 0.819 56 Q CB 3.084 31.805 28.738 -0.028 0.000 1.356 56 Q HN 0.699 nan 8.270 nan 0.000 0.418 57 Y N 1.350 121.649 120.300 -0.003 0.000 2.524 57 Y HA 0.874 5.424 4.550 0.000 0.000 0.344 57 Y C -1.784 174.111 175.900 -0.009 0.000 1.012 57 Y CA -0.731 57.368 58.100 -0.001 0.000 1.068 57 Y CB 2.263 40.720 38.460 -0.004 0.000 1.249 57 Y HN 1.012 nan 8.280 nan 0.000 0.468 58 A N 2.272 124.405 122.820 -1.144 0.000 2.517 58 A HA 0.434 4.754 4.320 0.000 0.000 0.297 58 A C 0.268 177.193 177.584 -1.099 0.000 1.050 58 A CA -0.181 51.305 52.037 -0.918 0.000 0.694 58 A CB 0.790 19.568 19.000 -0.369 0.000 1.277 58 A HN 1.159 nan 8.150 nan 0.000 0.400 59 S N 1.153 116.459 115.700 -0.656 0.000 2.399 59 S HA -0.079 4.391 4.470 0.000 0.000 0.231 59 S C 1.175 175.686 174.600 -0.147 0.000 1.022 59 S CA 2.390 60.462 58.200 -0.214 0.000 0.983 59 S CB -0.524 62.705 63.200 0.048 0.000 0.803 59 S HN 1.751 nan 8.310 nan 0.000 0.480 60 T N -1.756 112.701 114.554 -0.162 0.000 2.310 60 T HA 0.313 4.663 4.350 0.000 0.000 0.157 60 T C -1.071 173.570 174.700 -0.098 0.000 0.772 60 T CA 0.121 62.165 62.100 -0.094 0.000 0.860 60 T CB -0.372 68.468 68.868 -0.047 0.000 2.770 60 T HN 0.081 nan 8.240 nan 0.000 0.373 61 D N 0.943 121.301 120.400 -0.069 0.000 2.485 61 D HA 0.373 5.013 4.640 0.000 0.000 0.229 61 D C 0.981 177.247 176.300 -0.058 0.000 1.101 61 D CA -0.565 53.402 54.000 -0.054 0.000 0.906 61 D CB 1.152 41.933 40.800 -0.031 0.000 1.019 61 D HN 0.462 nan 8.370 nan 0.000 0.516 62 M N 3.059 122.612 119.600 -0.078 0.000 2.088 62 M HA -0.214 4.266 4.480 0.000 0.000 0.256 62 M C 0.806 177.082 176.300 -0.039 0.000 1.071 62 M CA 1.872 57.128 55.300 -0.073 0.000 1.097 62 M CB 0.007 32.557 32.600 -0.083 0.000 1.315 62 M HN 0.165 nan 8.290 nan 0.000 0.406 63 D N 0.047 120.431 120.400 -0.026 0.000 2.144 63 D HA -0.189 4.451 4.640 0.000 0.000 0.199 63 D C 1.903 178.206 176.300 0.004 0.000 0.984 63 D CA 1.506 55.502 54.000 -0.006 0.000 0.834 63 D CB -0.513 40.285 40.800 -0.003 0.000 0.955 63 D HN 0.594 nan 8.370 nan 0.000 0.465 64 K N 1.144 121.542 120.400 -0.002 0.000 2.063 64 K HA -0.138 4.183 4.320 0.000 0.000 0.208 64 K C 1.964 178.574 176.600 0.018 0.000 1.048 64 K CA 1.008 57.299 56.287 0.007 0.000 0.928 64 K CB 0.041 32.540 32.500 -0.001 0.000 0.713 64 K HN -0.057 nan 8.250 nan 0.000 0.442 65 V N 1.829 121.747 119.914 0.006 0.000 2.323 65 V HA -0.217 3.903 4.120 0.000 0.000 0.244 65 V C 2.347 178.471 176.094 0.049 0.000 1.041 65 V CA 1.463 63.773 62.300 0.017 0.000 1.025 65 V CB -0.351 31.465 31.823 -0.011 0.000 0.656 65 V HN 0.322 nan 8.190 nan 0.000 0.451 66 L N -0.715 120.528 121.223 0.032 0.000 2.079 66 L HA -0.202 4.139 4.340 0.000 0.000 0.210 66 L C 2.473 179.425 176.870 0.136 0.000 1.081 66 L CA 1.145 56.021 54.840 0.060 0.000 0.752 66 L CB -0.658 41.413 42.059 0.020 0.000 0.896 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 L N 0.093 121.369 121.223 0.089 0.000 2.005 67 L HA -0.193 4.147 4.340 0.000 0.000 0.207 67 L C 2.594 179.522 176.870 0.097 0.000 1.072 67 L CA 1.789 56.680 54.840 0.085 0.000 0.744 67 L CB -0.583 41.506 42.059 0.052 0.000 0.895 67 L HN 0.076 nan 8.230 nan 0.000 0.433 68 K N -1.430 119.024 120.400 0.089 0.000 2.052 68 K HA -0.312 4.008 4.320 0.000 0.000 0.215 68 K C 2.154 178.829 176.600 0.125 0.000 1.053 68 K CA 2.418 58.762 56.287 0.094 0.000 0.934 68 K CB -0.760 31.790 32.500 0.084 0.000 0.717 68 K HN 0.398 nan 8.250 nan 0.000 0.450 69 Y N 2.094 122.399 120.300 0.008 0.000 2.014 69 Y HA -0.340 4.210 4.550 -0.000 0.000 0.272 69 Y C 2.599 178.523 175.900 0.039 0.000 1.164 69 Y CA 2.845 60.936 58.100 -0.016 0.000 1.114 69 Y CB -1.023 37.413 38.460 -0.039 0.000 0.961 69 Y HN 0.282 nan 8.280 nan 0.000 0.489 70 T N -1.935 112.672 114.554 0.088 0.000 2.760 70 T HA -0.260 4.090 4.350 0.000 0.000 0.269 70 T C 1.501 176.161 174.700 -0.067 0.000 1.047 70 T CA 1.971 64.059 62.100 -0.020 0.000 1.139 70 T CB -0.516 68.417 68.868 0.108 0.000 0.855 70 T HN 0.636 nan 8.240 nan 0.000 0.471 71 E N -0.599 119.592 120.200 -0.014 0.000 2.442 71 E HA 0.151 4.501 4.350 0.000 0.000 0.195 71 E C -0.114 176.479 176.600 -0.012 0.000 1.030 71 E CA -0.441 55.955 56.400 -0.007 0.000 0.869 71 E CB 0.027 29.734 29.700 0.012 0.000 0.857 71 E HN 0.627 nan 8.360 nan 0.000 0.505 72 Y N 1.476 121.681 120.300 -0.159 0.000 2.702 72 Y HA -0.124 4.426 4.550 -0.000 0.000 0.336 72 Y C 1.034 176.864 175.900 -0.116 0.000 1.235 72 Y CA 1.191 59.199 58.100 -0.153 0.000 1.492 72 Y CB 0.309 38.619 38.460 -0.250 0.000 1.308 72 Y HN -0.102 nan 8.280 nan 0.000 0.589 73 N N 2.243 120.764 118.700 -0.298 0.000 2.118 73 N HA 0.071 4.811 4.740 0.000 0.000 0.226 73 N C -0.921 174.514 175.510 -0.125 0.000 1.305 73 N CA -0.007 52.958 53.050 -0.141 0.000 0.890 73 N CB 0.414 38.827 38.487 -0.124 0.000 1.118 73 N HN 0.714 nan 8.380 nan 0.000 0.511 74 E N 1.730 121.781 120.200 -0.248 0.000 2.250 74 E HA 0.323 4.673 4.350 0.000 0.000 0.265 74 E C -2.400 174.365 176.600 0.276 0.000 1.033 74 E CA -1.874 54.506 56.400 -0.033 0.000 0.888 74 E CB 0.911 30.543 29.700 -0.114 0.000 1.151 74 E HN 0.168 nan 8.360 nan 0.000 0.412 75 P HA 0.008 nan 4.420 nan 0.000 0.270 75 P C -0.798 176.651 177.300 0.250 0.000 1.223 75 P CA 0.394 63.565 63.100 0.120 0.000 0.785 75 P CB 0.579 32.295 31.700 0.026 0.000 0.923 76 H N -2.236 116.902 119.070 0.113 0.000 2.950 76 H HA 0.246 4.802 4.556 0.000 0.000 0.307 76 H C -0.975 174.375 175.328 0.037 0.000 1.403 76 H CA -0.869 55.227 56.048 0.080 0.000 1.145 76 H CB 0.629 30.408 29.762 0.029 0.000 1.844 76 H HN 0.446 nan 8.280 nan 0.000 0.515 77 E N 1.130 121.411 120.200 0.135 0.000 2.493 77 E HA 0.119 4.469 4.350 0.000 0.000 0.255 77 E C -0.643 176.036 176.600 0.130 0.000 0.999 77 E CA 0.173 56.618 56.400 0.076 0.000 0.934 77 E CB 0.416 30.159 29.700 0.072 0.000 0.940 77 E HN 0.517 nan 8.360 nan 0.000 0.473 78 S N 5.695 121.414 115.700 0.031 0.000 2.279 78 S HA 0.277 4.747 4.470 0.000 0.000 0.176 78 S C -0.637 173.986 174.600 0.038 0.000 1.554 78 S CA -0.857 57.380 58.200 0.063 0.000 1.242 78 S CB 0.148 63.329 63.200 -0.031 0.000 1.163 78 S HN 0.489 nan 8.310 nan 0.000 0.449 79 R N 1.386 121.913 120.500 0.045 0.000 2.560 79 R HA 0.614 4.954 4.340 0.000 0.000 0.270 79 R C 0.049 176.367 176.300 0.031 0.000 1.074 79 R CA -0.560 55.557 56.100 0.029 0.000 1.140 79 R CB 1.279 31.592 30.300 0.022 0.000 1.073 79 R HN 0.479 nan 8.270 nan 0.000 0.527 80 T N -0.714 113.854 114.554 0.023 0.000 2.787 80 T HA 0.143 4.493 4.350 0.000 0.000 0.297 80 T C 0.696 175.407 174.700 0.018 0.000 1.221 80 T CA -0.697 61.417 62.100 0.024 0.000 1.006 80 T CB 1.401 70.284 68.868 0.025 0.000 1.328 80 T HN 0.476 nan 8.240 nan 0.000 0.509 81 N N 0.846 119.557 118.700 0.019 0.000 2.069 81 N HA -0.118 4.622 4.740 0.000 0.000 0.191 81 N C 2.060 177.577 175.510 0.012 0.000 1.031 81 N CA 2.128 55.187 53.050 0.015 0.000 0.852 81 N CB -0.543 37.955 38.487 0.017 0.000 1.018 81 N HN 0.599 nan 8.380 nan 0.000 0.423 82 S N 0.958 116.665 115.700 0.012 0.000 2.353 82 S HA -0.155 4.315 4.470 0.000 0.000 0.222 82 S C 1.390 175.995 174.600 0.007 0.000 1.035 82 S CA 1.493 59.698 58.200 0.009 0.000 1.025 82 S CB -0.734 62.471 63.200 0.009 0.000 0.902 82 S HN 0.266 nan 8.310 nan 0.000 0.440 83 D N 1.398 121.803 120.400 0.008 0.000 2.203 83 D HA -0.075 4.565 4.640 0.000 0.000 0.199 83 D C 1.721 178.024 176.300 0.005 0.000 0.997 83 D CA 0.970 54.974 54.000 0.007 0.000 0.863 83 D CB -0.242 40.563 40.800 0.008 0.000 0.928 83 D HN 0.355 nan 8.370 nan 0.000 0.458 84 I N -0.073 120.500 120.570 0.006 0.000 2.270 84 I HA -0.128 4.042 4.170 0.000 0.000 0.239 84 I C 2.377 178.495 176.117 0.002 0.000 1.080 84 I CA 0.507 61.809 61.300 0.003 0.000 1.383 84 I CB -0.902 37.100 38.000 0.003 0.000 1.097 84 I HN -0.046 nan 8.210 nan 0.000 0.420 85 V N 1.450 121.366 119.914 0.003 0.000 2.250 85 V HA -0.315 3.805 4.120 0.000 0.000 0.250 85 V C 2.429 178.525 176.094 0.002 0.000 1.060 85 V CA 1.937 64.238 62.300 0.003 0.000 1.030 85 V CB -0.968 30.858 31.823 0.004 0.000 0.643 85 V HN 0.422 nan 8.190 nan 0.000 0.445 86 E N 0.492 120.694 120.200 0.003 0.000 2.026 86 E HA -0.335 4.015 4.350 0.000 0.000 0.206 86 E C 2.361 178.962 176.600 0.001 0.000 1.028 86 E CA 1.636 58.037 56.400 0.002 0.000 0.845 86 E CB -0.549 29.153 29.700 0.002 0.000 0.772 86 E HN 0.573 nan 8.360 nan 0.000 0.462 87 A N 1.107 123.928 122.820 0.001 0.000 2.009 87 A HA -0.239 4.081 4.320 0.000 0.000 0.222 87 A C 2.220 179.803 177.584 -0.001 0.000 1.175 87 A CA 1.545 53.582 52.037 0.000 0.000 0.651 87 A CB -0.786 18.214 19.000 0.000 0.000 0.815 87 A HN 0.176 nan 8.150 nan 0.000 0.459 88 L N -0.871 120.351 121.223 -0.001 0.000 2.007 88 L HA -0.175 4.165 4.340 0.000 0.000 0.205 88 L C 2.263 179.132 176.870 -0.002 0.000 1.073 88 L CA 1.331 56.170 54.840 -0.002 0.000 0.744 88 L CB -0.751 41.306 42.059 -0.002 0.000 0.898 88 L HN 0.326 nan 8.230 nan 0.000 0.435 89 N N 0.444 119.143 118.700 -0.001 0.000 2.247 89 N HA -0.216 4.524 4.740 0.000 0.000 0.189 89 N C 1.600 177.110 175.510 -0.001 0.000 1.009 89 N CA 1.131 54.180 53.050 -0.000 0.000 0.872 89 N CB -0.285 38.202 38.487 0.000 0.000 0.980 89 N HN 0.297 nan 8.380 nan 0.000 0.436 90 K N 0.337 120.737 120.400 -0.001 0.000 2.360 90 K HA -0.029 4.291 4.320 0.000 0.000 0.201 90 K C 0.454 177.053 176.600 -0.001 0.000 1.046 90 K CA 0.879 57.166 56.287 -0.001 0.000 0.940 90 K CB 0.171 32.671 32.500 -0.001 0.000 0.748 90 K HN 0.289 nan 8.250 nan 0.000 0.465 91 K N 0.000 120.399 120.400 -0.002 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 91 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543