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_A 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 -0.224 120.277 120.500 0.001 0.000 2.113 3 R HA -0.054 4.286 4.340 -0.000 0.000 0.244 3 R C 0.570 176.870 176.300 0.001 0.000 1.142 3 R CA 1.365 57.465 56.100 0.001 0.000 0.953 3 R CB -0.176 30.124 30.300 0.001 0.000 0.860 3 R HN 0.293 nan 8.270 nan 0.000 0.438 4 K N 0.655 121.056 120.400 0.001 0.000 2.259 4 K HA 0.217 4.537 4.320 -0.000 0.000 0.249 4 K C -0.719 175.881 176.600 0.001 0.000 0.942 4 K CA -0.697 55.590 56.287 0.001 0.000 0.816 4 K CB 2.171 34.672 32.500 0.002 0.000 1.155 4 K HN -0.140 nan 8.250 nan 0.000 0.428 5 K N 3.188 123.588 120.400 0.000 0.000 2.202 5 K HA 0.225 4.545 4.320 -0.000 0.000 0.264 5 K C -0.259 176.341 176.600 0.001 0.000 1.010 5 K CA -0.444 55.843 56.287 -0.000 0.000 0.940 5 K CB 0.519 33.019 32.500 -0.001 0.000 0.983 5 K HN 0.527 nan 8.250 nan 0.000 0.475 6 I N 0.166 120.736 120.570 0.001 0.000 2.730 6 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 6 I C -1.227 174.892 176.117 0.002 0.000 1.089 6 I CA -0.954 60.347 61.300 0.002 0.000 1.041 6 I CB 1.685 39.687 38.000 0.003 0.000 1.235 6 I HN 0.567 nan 8.210 nan 0.000 0.423 7 Q N 4.448 124.250 119.800 0.003 0.000 2.279 7 Q HA 0.429 4.769 4.340 -0.000 0.000 0.256 7 Q C -0.105 175.898 176.000 0.005 0.000 0.937 7 Q CA -0.717 55.088 55.803 0.004 0.000 0.933 7 Q CB 1.934 30.674 28.738 0.004 0.000 1.189 7 Q HN 0.526 nan 8.270 nan 0.000 0.417 8 I N 3.877 124.450 120.570 0.005 0.000 2.769 8 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 8 I C 0.384 176.506 176.117 0.009 0.000 1.173 8 I CA 0.887 62.191 61.300 0.007 0.000 1.389 8 I CB -1.548 36.456 38.000 0.005 0.000 1.404 8 I HN 0.573 nan 8.210 nan 0.000 0.544 9 T N 3.290 117.851 114.554 0.012 0.000 2.907 9 T HA 0.226 4.576 4.350 -0.000 0.000 0.344 9 T C -0.265 174.445 174.700 0.017 0.000 1.675 9 T CA -1.161 60.947 62.100 0.013 0.000 1.076 9 T CB 1.386 70.260 68.868 0.010 0.000 1.483 9 T HN 0.635 nan 8.240 nan 0.000 0.487 10 R N 1.610 122.121 120.500 0.018 0.000 2.501 10 R HA 0.026 4.366 4.340 -0.000 0.000 0.319 10 R C 0.076 176.387 176.300 0.017 0.000 0.913 10 R CA -0.315 55.797 56.100 0.020 0.000 1.104 10 R CB -0.106 30.204 30.300 0.017 0.000 0.901 10 R HN 0.519 nan 8.270 nan 0.000 0.407 11 I N 7.142 127.724 120.570 0.021 0.000 2.769 11 I HA -0.162 4.008 4.170 -0.000 0.000 0.285 11 I C 1.497 177.621 176.117 0.013 0.000 1.173 11 I CA 0.514 61.824 61.300 0.018 0.000 1.389 11 I CB 0.057 38.071 38.000 0.023 0.000 1.404 11 I HN 0.756 nan 8.210 nan 0.000 0.544 12 M N 3.336 122.942 119.600 0.009 0.000 2.319 12 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 12 M C 0.691 176.993 176.300 0.005 0.000 1.068 12 M CA 0.718 56.022 55.300 0.006 0.000 1.118 12 M CB -1.057 31.546 32.600 0.005 0.000 1.395 12 M HN 0.479 nan 8.290 nan 0.000 0.435 13 D N 1.981 122.385 120.400 0.006 0.000 2.367 13 D HA -0.011 4.629 4.640 -0.000 0.000 0.255 13 D C 1.007 177.309 176.300 0.004 0.000 1.300 13 D CA 0.229 54.232 54.000 0.005 0.000 0.959 13 D CB 0.518 41.321 40.800 0.007 0.000 1.064 13 D HN 0.024 nan 8.370 nan 0.000 0.509 14 E N 3.001 123.201 120.200 -0.000 0.000 2.301 14 E HA -0.250 4.099 4.350 -0.000 0.000 0.202 14 E C 1.426 178.024 176.600 -0.004 0.000 1.017 14 E CA 0.925 57.322 56.400 -0.005 0.000 0.831 14 E CB 0.124 29.820 29.700 -0.007 0.000 0.742 14 E HN 0.605 nan 8.360 nan 0.000 0.491 15 R N -0.205 120.296 120.500 0.002 0.000 2.074 15 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 15 R C 2.187 178.494 176.300 0.013 0.000 1.137 15 R CA 0.383 56.486 56.100 0.006 0.000 0.998 15 R CB -0.111 30.193 30.300 0.006 0.000 0.895 15 R HN 0.023 nan 8.270 nan 0.000 0.442 16 N N 1.414 120.123 118.700 0.014 0.000 2.223 16 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 16 N C 1.699 177.227 175.510 0.030 0.000 1.016 16 N CA 1.164 54.226 53.050 0.020 0.000 0.863 16 N CB 0.039 38.536 38.487 0.016 0.000 0.983 16 N HN 0.131 nan 8.380 nan 0.000 0.429 17 R N 0.599 121.115 120.500 0.027 0.000 2.082 17 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 17 R C 2.169 178.505 176.300 0.059 0.000 1.136 17 R CA 1.479 57.602 56.100 0.039 0.000 0.935 17 R CB -0.369 29.941 30.300 0.016 0.000 0.842 17 R HN 0.155 nan 8.270 nan 0.000 0.430 18 Q N 0.177 119.991 119.800 0.024 0.000 2.135 18 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 18 Q C 2.077 178.128 176.000 0.086 0.000 0.981 18 Q CA 1.950 57.764 55.803 0.019 0.000 0.856 18 Q CB -0.000 28.732 28.738 -0.009 0.000 0.902 18 Q HN 0.359 nan 8.270 nan 0.000 0.425 19 V N -0.170 119.783 119.914 0.064 0.000 2.283 19 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 19 V C 2.362 178.499 176.094 0.071 0.000 1.039 19 V CA 2.084 64.419 62.300 0.060 0.000 1.016 19 V CB -1.078 30.765 31.823 0.034 0.000 0.650 19 V HN 0.323 nan 8.190 nan 0.000 0.449 20 T N 0.455 115.050 114.554 0.068 0.000 2.720 20 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 20 T C 1.658 176.396 174.700 0.062 0.000 1.037 20 T CA 2.201 64.333 62.100 0.053 0.000 1.144 20 T CB -0.478 68.418 68.868 0.046 0.000 0.864 20 T HN 0.451 nan 8.240 nan 0.000 0.444 21 F N 2.058 121.979 119.950 -0.049 0.000 2.065 21 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 21 F C 2.471 178.212 175.800 -0.099 0.000 1.112 21 F CA 1.827 59.776 58.000 -0.085 0.000 1.212 21 F CB -0.861 38.074 39.000 -0.109 0.000 0.975 21 F HN 0.063 nan 8.300 nan 0.000 0.476 22 T N 0.970 115.596 114.554 0.120 0.000 2.684 22 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 22 T C 1.884 176.551 174.700 -0.056 0.000 1.036 22 T CA 1.863 63.974 62.100 0.019 0.000 1.148 22 T CB -0.268 68.656 68.868 0.094 0.000 0.863 22 T HN 0.286 nan 8.240 nan 0.000 0.436 23 K N 0.870 121.257 120.400 -0.021 0.000 1.985 23 K HA -0.029 4.291 4.320 -0.000 0.000 0.210 23 K C 2.649 179.246 176.600 -0.006 0.000 1.047 23 K CA 1.169 57.458 56.287 0.003 0.000 0.932 23 K CB -0.206 32.299 32.500 0.008 0.000 0.716 23 K HN 0.198 nan 8.250 nan 0.000 0.439 24 R N 1.249 121.703 120.500 -0.076 0.000 2.092 24 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 24 R C 2.376 178.570 176.300 -0.176 0.000 1.119 24 R CA 1.334 57.370 56.100 -0.107 0.000 0.970 24 R CB -0.157 30.076 30.300 -0.113 0.000 0.864 24 R HN 0.164 nan 8.270 nan 0.000 0.440 25 K N 0.309 120.524 120.400 -0.309 0.000 2.074 25 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 25 K C 1.828 178.328 176.600 -0.166 0.000 1.048 25 K CA 1.695 57.757 56.287 -0.374 0.000 0.926 25 K CB -0.254 31.843 32.500 -0.670 0.000 0.713 25 K HN 0.081 nan 8.250 nan 0.000 0.444 26 F N 0.989 120.816 119.950 -0.206 0.000 2.146 26 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 26 F C 1.988 177.710 175.800 -0.129 0.000 1.096 26 F CA 1.746 59.662 58.000 -0.139 0.000 1.275 26 F CB -0.845 38.096 39.000 -0.100 0.000 1.008 26 F HN 0.111 nan 8.300 nan 0.000 0.480 27 G N 0.931 109.618 108.800 -0.188 0.000 2.446 27 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 27 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 27 G C 1.636 176.361 174.900 -0.292 0.000 1.168 27 G CA 1.023 45.972 45.100 -0.250 0.000 0.771 27 G HN 0.386 nan 8.290 nan 0.000 0.551 28 L N 0.686 121.765 121.223 -0.240 0.000 1.990 28 L HA -0.050 4.290 4.340 -0.000 0.000 0.213 28 L C 2.997 179.679 176.870 -0.314 0.000 1.072 28 L CA 1.791 56.492 54.840 -0.233 0.000 0.755 28 L CB -0.596 41.342 42.059 -0.202 0.000 0.889 28 L HN 0.282 nan 8.230 nan 0.000 0.432 29 M N -1.253 118.123 119.600 -0.373 0.000 2.159 29 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 29 M C 2.259 178.230 176.300 -0.549 0.000 1.063 29 M CA 1.659 56.652 55.300 -0.512 0.000 1.110 29 M CB -0.477 31.912 32.600 -0.352 0.000 1.374 29 M HN 0.227 nan 8.290 nan 0.000 0.411 30 K N 0.852 120.914 120.400 -0.562 0.000 1.991 30 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 30 K C 2.078 178.562 176.600 -0.194 0.000 1.049 30 K CA 1.390 57.431 56.287 -0.410 0.000 0.932 30 K CB 0.061 32.235 32.500 -0.544 0.000 0.717 30 K HN 0.015 nan 8.250 nan 0.000 0.441 31 K N 0.486 120.747 120.400 -0.232 0.000 2.015 31 K HA -0.222 4.098 4.320 -0.000 0.000 0.220 31 K C 2.189 178.672 176.600 -0.194 0.000 1.055 31 K CA 1.805 57.984 56.287 -0.181 0.000 0.951 31 K CB -0.974 31.427 32.500 -0.166 0.000 0.725 31 K HN 0.372 nan 8.250 nan 0.000 0.449 32 A N 0.959 123.623 122.820 -0.260 0.000 1.927 32 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 32 A C 2.213 179.685 177.584 -0.188 0.000 1.185 32 A CA 2.134 54.014 52.037 -0.262 0.000 0.639 32 A CB -0.977 17.733 19.000 -0.483 0.000 0.820 32 A HN 0.496 nan 8.150 nan 0.000 0.451 33 Y N 0.998 121.073 120.300 -0.375 0.000 2.070 33 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 33 Y C 2.134 178.000 175.900 -0.058 0.000 1.148 33 Y CA 2.174 60.187 58.100 -0.146 0.000 1.125 33 Y CB -0.856 37.504 38.460 -0.168 0.000 0.975 33 Y HN 0.511 nan 8.280 nan 0.000 0.492 34 E N 0.126 119.972 120.200 -0.590 0.000 2.038 34 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 34 E C 2.140 178.537 176.600 -0.337 0.000 1.000 34 E CA 1.453 57.483 56.400 -0.617 0.000 0.803 34 E CB -0.537 28.964 29.700 -0.332 0.000 0.750 34 E HN 0.452 nan 8.360 nan 0.000 0.448 35 L N 1.495 122.594 121.223 -0.206 0.000 1.990 35 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 35 L C 2.498 179.308 176.870 -0.100 0.000 1.072 35 L CA 2.451 57.216 54.840 -0.125 0.000 0.755 35 L CB -1.124 40.883 42.059 -0.086 0.000 0.889 35 L HN 0.120 nan 8.230 nan 0.000 0.432 36 S N -1.540 114.121 115.700 -0.065 0.000 2.389 36 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 36 S C 1.850 176.421 174.600 -0.049 0.000 1.052 36 S CA 2.147 60.344 58.200 -0.005 0.000 1.053 36 S CB -0.713 62.554 63.200 0.112 0.000 0.886 36 S HN 0.317 nan 8.310 nan 0.000 0.456 37 V N 1.379 121.209 119.914 -0.140 0.000 2.374 37 V HA 0.081 4.201 4.120 -0.000 0.000 0.241 37 V C 2.521 178.549 176.094 -0.109 0.000 1.034 37 V CA 1.412 63.630 62.300 -0.137 0.000 1.037 37 V CB -0.738 30.921 31.823 -0.273 0.000 0.682 37 V HN 0.461 nan 8.190 nan 0.000 0.463 38 L N -0.270 120.868 121.223 -0.141 0.000 2.051 38 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 38 L C 1.987 178.820 176.870 -0.062 0.000 1.076 38 L CA 1.675 56.456 54.840 -0.097 0.000 0.758 38 L CB -0.494 41.503 42.059 -0.104 0.000 0.890 38 L HN 0.443 nan 8.230 nan 0.000 0.433 39 C N -1.379 117.888 119.300 -0.056 0.000 3.104 39 C HA 0.202 4.662 4.460 -0.000 0.000 0.284 39 C C 0.909 175.885 174.990 -0.022 0.000 1.326 39 C CA -0.644 58.353 59.018 -0.035 0.000 1.725 39 C CB -0.679 27.042 27.740 -0.033 0.000 2.156 39 C HN 0.633 nan 8.230 nan 0.000 0.638 40 D N 0.801 121.188 120.400 -0.023 0.000 2.772 40 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 40 D C 0.030 176.328 176.300 -0.003 0.000 1.143 40 D CA 0.939 54.933 54.000 -0.010 0.000 0.700 40 D CB -1.402 39.395 40.800 -0.006 0.000 1.076 40 D HN 0.693 nan 8.370 nan 0.000 0.430 41 C N -0.976 118.322 119.300 -0.003 0.000 2.470 41 C HA 0.823 5.283 4.460 -0.000 0.000 0.341 41 C C 0.426 175.423 174.990 0.013 0.000 1.190 41 C CA -1.119 57.901 59.018 0.003 0.000 1.904 41 C CB 1.705 29.445 27.740 -0.001 0.000 2.354 41 C HN 0.298 nan 8.230 nan 0.000 0.509 42 E N 1.095 121.301 120.200 0.010 0.000 2.174 42 E HA 0.628 4.978 4.350 -0.000 0.000 0.282 42 E C -0.771 175.838 176.600 0.015 0.000 0.992 42 E CA -0.036 56.369 56.400 0.009 0.000 0.803 42 E CB 1.249 30.949 29.700 -0.001 0.000 1.090 42 E HN 0.594 nan 8.360 nan 0.000 0.396 43 I N 1.727 122.317 120.570 0.034 0.000 2.608 43 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 43 I C -0.661 175.476 176.117 0.034 0.000 1.049 43 I CA -0.927 60.417 61.300 0.074 0.000 1.063 43 I CB 2.061 40.176 38.000 0.191 0.000 1.248 43 I HN 0.475 nan 8.210 nan 0.000 0.424 44 A N 6.006 128.844 122.820 0.029 0.000 2.374 44 A HA 0.825 5.145 4.320 -0.000 0.000 0.305 44 A C -1.611 176.001 177.584 0.048 0.000 1.053 44 A CA -0.430 51.604 52.037 -0.006 0.000 0.726 44 A CB 1.647 20.614 19.000 -0.054 0.000 1.229 44 A HN 0.554 nan 8.150 nan 0.000 0.431 45 L N 3.171 124.455 121.223 0.102 0.000 2.381 45 L HA 0.776 5.116 4.340 -0.000 0.000 0.274 45 L C -1.369 175.528 176.870 0.045 0.000 0.988 45 L CA -0.309 54.587 54.840 0.093 0.000 0.824 45 L CB 1.215 43.373 42.059 0.164 0.000 1.263 45 L HN 0.608 nan 8.230 nan 0.000 0.410 46 I N 6.218 126.793 120.570 0.008 0.000 2.436 46 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 46 I C -0.758 175.350 176.117 -0.016 0.000 1.010 46 I CA -0.369 60.912 61.300 -0.032 0.000 1.098 46 I CB 1.766 39.743 38.000 -0.037 0.000 1.266 46 I HN 0.505 nan 8.210 nan 0.000 0.434 47 I N 5.700 126.241 120.570 -0.047 0.000 2.545 47 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 47 I C -1.224 174.907 176.117 0.022 0.000 1.040 47 I CA -0.557 60.783 61.300 0.066 0.000 1.068 47 I CB 2.124 40.193 38.000 0.115 0.000 1.251 47 I HN 0.343 nan 8.210 nan 0.000 0.424 48 F N 4.266 124.391 119.950 0.291 0.000 2.499 48 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 48 F C 0.287 176.239 175.800 0.253 0.000 1.138 48 F CA -0.924 57.246 58.000 0.284 0.000 0.945 48 F CB 1.471 40.560 39.000 0.148 0.000 1.181 48 F HN 0.521 nan 8.300 nan 0.000 0.435 49 N N 0.403 119.365 118.700 0.436 0.000 2.354 49 N HA 0.022 4.762 4.740 -0.000 0.000 0.246 49 N C 0.919 176.472 175.510 0.072 0.000 1.285 49 N CA 0.034 53.123 53.050 0.065 0.000 0.925 49 N CB 0.429 38.709 38.487 -0.345 0.000 1.174 49 N HN 0.514 nan 8.380 nan 0.000 0.478 50 S N -0.574 115.105 115.700 -0.035 0.000 2.444 50 S HA -0.213 4.257 4.470 -0.000 0.000 0.244 50 S C 0.949 175.553 174.600 0.007 0.000 1.025 50 S CA 1.409 59.605 58.200 -0.007 0.000 0.995 50 S CB -0.719 62.456 63.200 -0.043 0.000 0.781 50 S HN 0.638 nan 8.310 nan 0.000 0.496 51 S N 1.542 117.249 115.700 0.013 0.000 2.582 51 S HA 0.268 4.738 4.470 -0.000 0.000 0.234 51 S C 0.174 174.815 174.600 0.067 0.000 0.961 51 S CA -0.446 57.770 58.200 0.026 0.000 0.953 51 S CB -0.208 62.999 63.200 0.012 0.000 0.800 51 S HN 0.465 nan 8.310 nan 0.000 0.471 52 N N 1.571 120.342 118.700 0.118 0.000 2.747 52 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 52 N C -0.235 175.453 175.510 0.296 0.000 1.107 52 N CA 0.890 54.037 53.050 0.160 0.000 0.707 52 N CB -0.881 37.609 38.487 0.006 0.000 1.054 52 N HN 0.574 nan 8.380 nan 0.000 0.555 53 K N 0.497 121.075 120.400 0.296 0.000 2.098 53 K HA 0.475 4.794 4.320 -0.000 0.000 0.258 53 K C -0.274 176.367 176.600 0.068 0.000 0.973 53 K CA -0.660 55.716 56.287 0.149 0.000 0.898 53 K CB 0.908 33.430 32.500 0.037 0.000 1.057 53 K HN 0.072 nan 8.250 nan 0.000 0.447 54 L N 3.661 124.674 121.223 -0.351 0.000 2.309 54 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 54 L C -1.717 174.638 176.870 -0.858 0.000 1.036 54 L CA -0.021 54.472 54.840 -0.578 0.000 0.806 54 L CB 0.752 42.541 42.059 -0.449 0.000 1.220 54 L HN 0.512 nan 8.230 nan 0.000 0.429 55 F N 2.796 122.632 119.950 -0.190 0.000 2.561 55 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 55 F C -0.569 175.170 175.800 -0.101 0.000 1.126 55 F CA -0.564 57.395 58.000 -0.067 0.000 0.918 55 F CB 1.904 40.925 39.000 0.036 0.000 1.199 55 F HN 0.560 nan 8.300 nan 0.000 0.444 56 Q N 2.037 121.894 119.800 0.095 0.000 2.345 56 Q HA 0.645 4.985 4.340 -0.000 0.000 0.275 56 Q C -2.122 173.948 176.000 0.117 0.000 1.063 56 Q CA -1.112 54.724 55.803 0.054 0.000 0.819 56 Q CB 3.093 31.814 28.738 -0.029 0.000 1.356 56 Q HN 0.705 nan 8.270 nan 0.000 0.418 57 Y N 1.276 121.572 120.300 -0.006 0.000 2.524 57 Y HA 0.876 5.426 4.550 -0.000 0.000 0.344 57 Y C -1.810 174.084 175.900 -0.009 0.000 1.012 57 Y CA -0.738 57.360 58.100 -0.003 0.000 1.068 57 Y CB 2.265 40.721 38.460 -0.005 0.000 1.249 57 Y HN 1.014 nan 8.280 nan 0.000 0.468 58 A N 2.371 124.524 122.820 -1.111 0.000 2.517 58 A HA 0.434 4.754 4.320 -0.000 0.000 0.297 58 A C 0.298 177.221 177.584 -1.102 0.000 1.050 58 A CA -0.185 51.301 52.037 -0.918 0.000 0.694 58 A CB 0.810 19.591 19.000 -0.364 0.000 1.277 58 A HN 1.177 nan 8.150 nan 0.000 0.400 59 S N 1.236 116.512 115.700 -0.707 0.000 2.399 59 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 59 S C 1.177 175.687 174.600 -0.151 0.000 1.022 59 S CA 2.423 60.481 58.200 -0.236 0.000 0.983 59 S CB -0.544 62.673 63.200 0.028 0.000 0.803 59 S HN 1.737 nan 8.310 nan 0.000 0.480 60 T N -1.701 112.754 114.554 -0.164 0.000 2.310 60 T HA 0.322 4.672 4.350 -0.000 0.000 0.157 60 T C -1.054 173.587 174.700 -0.098 0.000 0.772 60 T CA 0.107 62.150 62.100 -0.094 0.000 0.860 60 T CB -0.394 68.445 68.868 -0.049 0.000 2.770 60 T HN 0.082 nan 8.240 nan 0.000 0.373 61 D N 0.927 121.285 120.400 -0.069 0.000 2.485 61 D HA 0.368 5.008 4.640 -0.000 0.000 0.229 61 D C 0.980 177.245 176.300 -0.059 0.000 1.101 61 D CA -0.572 53.396 54.000 -0.054 0.000 0.906 61 D CB 1.159 41.941 40.800 -0.030 0.000 1.019 61 D HN 0.460 nan 8.370 nan 0.000 0.516 62 M N 3.171 122.723 119.600 -0.079 0.000 2.088 62 M HA -0.218 4.262 4.480 -0.000 0.000 0.256 62 M C 0.836 177.112 176.300 -0.040 0.000 1.071 62 M CA 1.886 57.141 55.300 -0.075 0.000 1.097 62 M CB -0.042 32.508 32.600 -0.083 0.000 1.315 62 M HN 0.185 nan 8.290 nan 0.000 0.406 63 D N 0.049 120.433 120.400 -0.027 0.000 2.144 63 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 63 D C 1.910 178.213 176.300 0.004 0.000 0.984 63 D CA 1.573 55.569 54.000 -0.007 0.000 0.834 63 D CB -0.533 40.265 40.800 -0.003 0.000 0.955 63 D HN 0.598 nan 8.370 nan 0.000 0.465 64 K N 1.152 121.550 120.400 -0.003 0.000 2.063 64 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 64 K C 1.980 178.589 176.600 0.016 0.000 1.048 64 K CA 1.022 57.313 56.287 0.006 0.000 0.928 64 K CB 0.026 32.524 32.500 -0.002 0.000 0.713 64 K HN -0.054 nan 8.250 nan 0.000 0.442 65 V N 1.915 121.832 119.914 0.003 0.000 2.307 65 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 65 V C 2.384 178.504 176.094 0.045 0.000 1.045 65 V CA 1.544 63.851 62.300 0.013 0.000 1.024 65 V CB -0.389 31.424 31.823 -0.018 0.000 0.651 65 V HN 0.320 nan 8.190 nan 0.000 0.449 66 L N -0.710 120.530 121.223 0.028 0.000 2.042 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.516 179.468 176.870 0.136 0.000 1.076 66 L CA 1.293 56.169 54.840 0.060 0.000 0.749 66 L CB -0.766 41.306 42.059 0.022 0.000 0.893 66 L HN 0.330 nan 8.230 nan 0.000 0.432 67 L N 0.140 121.415 121.223 0.087 0.000 1.989 67 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 67 L C 2.620 179.547 176.870 0.094 0.000 1.071 67 L CA 1.833 56.723 54.840 0.083 0.000 0.749 67 L CB -0.614 41.476 42.059 0.050 0.000 0.890 67 L HN 0.103 nan 8.230 nan 0.000 0.431 68 K N -1.561 118.891 120.400 0.088 0.000 2.034 68 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 68 K C 2.155 178.829 176.600 0.123 0.000 1.051 68 K CA 2.350 58.693 56.287 0.093 0.000 0.931 68 K CB -0.742 31.808 32.500 0.083 0.000 0.715 68 K HN 0.403 nan 8.250 nan 0.000 0.446 69 Y N 2.141 122.444 120.300 0.005 0.000 2.040 69 Y HA -0.340 4.210 4.550 -0.000 0.000 0.275 69 Y C 2.571 178.492 175.900 0.036 0.000 1.171 69 Y CA 2.797 60.883 58.100 -0.022 0.000 1.123 69 Y CB -1.012 37.420 38.460 -0.046 0.000 0.963 69 Y HN 0.273 nan 8.280 nan 0.000 0.493 70 T N -1.999 112.602 114.554 0.078 0.000 2.778 70 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 70 T C 1.505 176.162 174.700 -0.071 0.000 1.050 70 T CA 1.927 64.008 62.100 -0.031 0.000 1.137 70 T CB -0.506 68.422 68.868 0.100 0.000 0.860 70 T HN 0.630 nan 8.240 nan 0.000 0.468 71 E N -0.566 119.625 120.200 -0.014 0.000 2.442 71 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 71 E C -0.133 176.465 176.600 -0.002 0.000 1.030 71 E CA -0.419 55.979 56.400 -0.004 0.000 0.869 71 E CB 0.019 29.728 29.700 0.015 0.000 0.857 71 E HN 0.625 nan 8.360 nan 0.000 0.505 72 Y N 1.396 121.602 120.300 -0.156 0.000 2.702 72 Y HA -0.105 4.445 4.550 0.000 0.000 0.336 72 Y C 1.033 176.869 175.900 -0.107 0.000 1.235 72 Y CA 1.144 59.158 58.100 -0.143 0.000 1.492 72 Y CB 0.333 38.654 38.460 -0.231 0.000 1.308 72 Y HN -0.111 nan 8.280 nan 0.000 0.589 73 N N 2.230 120.767 118.700 -0.272 0.000 2.118 73 N HA 0.072 4.812 4.740 -0.000 0.000 0.226 73 N C -0.864 174.578 175.510 -0.113 0.000 1.305 73 N CA -0.002 52.971 53.050 -0.128 0.000 0.890 73 N CB 0.416 38.831 38.487 -0.120 0.000 1.118 73 N HN 0.714 nan 8.380 nan 0.000 0.511 74 E N 1.671 121.728 120.200 -0.238 0.000 2.250 74 E HA 0.315 4.665 4.350 -0.000 0.000 0.265 74 E C -2.412 174.353 176.600 0.274 0.000 1.033 74 E CA -1.867 54.510 56.400 -0.037 0.000 0.888 74 E CB 0.944 30.562 29.700 -0.136 0.000 1.151 74 E HN 0.162 nan 8.360 nan 0.000 0.412 75 P HA 0.037 nan 4.420 nan 0.000 0.272 75 P C -0.839 176.594 177.300 0.222 0.000 1.230 75 P CA 0.315 63.471 63.100 0.094 0.000 0.788 75 P CB 0.630 32.340 31.700 0.016 0.000 0.949 76 H N -2.138 117.003 119.070 0.118 0.000 2.950 76 H HA 0.240 4.796 4.556 -0.000 0.000 0.307 76 H C -0.999 174.354 175.328 0.041 0.000 1.403 76 H CA -0.861 55.239 56.048 0.087 0.000 1.145 76 H CB 0.693 30.480 29.762 0.042 0.000 1.844 76 H HN 0.450 nan 8.280 nan 0.000 0.515 77 E N 1.177 121.469 120.200 0.154 0.000 2.415 77 E HA 0.117 4.467 4.350 -0.000 0.000 0.260 77 E C -0.648 176.045 176.600 0.156 0.000 1.016 77 E CA 0.132 56.586 56.400 0.090 0.000 0.924 77 E CB 0.440 30.185 29.700 0.075 0.000 0.961 77 E HN 0.515 nan 8.360 nan 0.000 0.459 78 S N 5.729 121.462 115.700 0.056 0.000 2.216 78 S HA 0.273 4.743 4.470 -0.000 0.000 0.156 78 S C -0.576 174.053 174.600 0.048 0.000 1.665 78 S CA -0.854 57.397 58.200 0.086 0.000 1.262 78 S CB 0.134 63.338 63.200 0.007 0.000 1.207 78 S HN 0.493 nan 8.310 nan 0.000 0.427 79 R N 1.267 121.797 120.500 0.050 0.000 2.577 79 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 79 R C 0.084 176.404 176.300 0.033 0.000 1.084 79 R CA -0.558 55.561 56.100 0.032 0.000 1.163 79 R CB 1.127 31.442 30.300 0.024 0.000 1.100 79 R HN 0.469 nan 8.270 nan 0.000 0.547 80 T N -0.847 113.722 114.554 0.025 0.000 2.787 80 T HA 0.143 4.493 4.350 -0.000 0.000 0.297 80 T C 0.677 175.388 174.700 0.019 0.000 1.221 80 T CA -0.701 61.414 62.100 0.026 0.000 1.006 80 T CB 1.423 70.307 68.868 0.027 0.000 1.328 80 T HN 0.478 nan 8.240 nan 0.000 0.509 81 N N 0.878 119.590 118.700 0.020 0.000 2.043 81 N HA -0.120 4.620 4.740 -0.000 0.000 0.193 81 N C 2.083 177.600 175.510 0.013 0.000 1.037 81 N CA 2.167 55.227 53.050 0.016 0.000 0.851 81 N CB -0.597 37.901 38.487 0.019 0.000 1.027 81 N HN 0.613 nan 8.380 nan 0.000 0.422 82 S N 1.050 116.758 115.700 0.013 0.000 2.359 82 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 82 S C 1.400 176.005 174.600 0.009 0.000 1.039 82 S CA 1.626 59.832 58.200 0.010 0.000 1.042 82 S CB -0.840 62.366 63.200 0.010 0.000 0.915 82 S HN 0.280 nan 8.310 nan 0.000 0.439 83 D N 1.301 121.707 120.400 0.010 0.000 2.239 83 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 83 D C 1.694 177.998 176.300 0.007 0.000 0.993 83 D CA 0.977 54.982 54.000 0.008 0.000 0.874 83 D CB -0.233 40.573 40.800 0.010 0.000 0.922 83 D HN 0.358 nan 8.370 nan 0.000 0.464 84 I N -0.149 120.425 120.570 0.007 0.000 2.385 84 I HA -0.113 4.057 4.170 -0.000 0.000 0.244 84 I C 2.372 178.491 176.117 0.003 0.000 1.089 84 I CA 0.480 61.783 61.300 0.005 0.000 1.410 84 I CB -0.895 37.107 38.000 0.005 0.000 1.117 84 I HN -0.051 nan 8.210 nan 0.000 0.429 85 V N 1.461 121.377 119.914 0.004 0.000 2.250 85 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 85 V C 2.420 178.515 176.094 0.003 0.000 1.060 85 V CA 1.934 64.236 62.300 0.004 0.000 1.030 85 V CB -0.993 30.833 31.823 0.005 0.000 0.643 85 V HN 0.416 nan 8.190 nan 0.000 0.445 86 E N 0.549 120.751 120.200 0.004 0.000 2.045 86 E HA -0.338 4.011 4.350 -0.000 0.000 0.212 86 E C 2.350 178.952 176.600 0.002 0.000 1.039 86 E CA 1.659 58.060 56.400 0.003 0.000 0.860 86 E CB -0.550 29.152 29.700 0.003 0.000 0.776 86 E HN 0.576 nan 8.360 nan 0.000 0.467 87 A N 1.047 123.869 122.820 0.002 0.000 2.009 87 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 87 A C 2.205 179.789 177.584 -0.000 0.000 1.175 87 A CA 1.490 53.528 52.037 0.001 0.000 0.651 87 A CB -0.740 18.261 19.000 0.001 0.000 0.815 87 A HN 0.172 nan 8.150 nan 0.000 0.459 88 L N -0.913 120.310 121.223 -0.000 0.000 2.007 88 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 88 L C 2.272 179.142 176.870 -0.001 0.000 1.073 88 L CA 1.279 56.118 54.840 -0.001 0.000 0.744 88 L CB -0.728 41.330 42.059 -0.001 0.000 0.898 88 L HN 0.316 nan 8.230 nan 0.000 0.435 89 N N 0.477 119.177 118.700 -0.000 0.000 2.184 89 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 89 N C 1.603 177.113 175.510 -0.000 0.000 1.011 89 N CA 1.156 54.206 53.050 0.000 0.000 0.867 89 N CB -0.283 38.205 38.487 0.001 0.000 0.993 89 N HN 0.283 nan 8.380 nan 0.000 0.433 90 K N 0.309 120.709 120.400 -0.000 0.000 2.360 90 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 90 K C 0.439 177.038 176.600 -0.001 0.000 1.046 90 K CA 0.899 57.186 56.287 -0.000 0.000 0.940 90 K CB 0.161 32.661 32.500 -0.000 0.000 0.748 90 K HN 0.291 nan 8.250 nan 0.000 0.465 91 K N 0.000 120.399 120.400 -0.001 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