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 1b2s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD CLAGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 1.300 121.691 120.400 -0.016 0.000 2.382 2 K HA 0.261 4.579 4.320 -0.003 0.000 0.275 2 K C -0.209 176.382 176.600 -0.014 0.000 1.009 2 K CA -0.249 56.030 56.287 -0.014 0.000 0.970 2 K CB 0.628 33.118 32.500 -0.016 0.000 0.934 2 K HN 0.419 nan 8.250 nan 0.000 0.479 3 K N 1.162 121.556 120.400 -0.011 0.000 2.527 3 K HA -0.022 4.296 4.320 -0.003 0.000 0.278 3 K C -0.050 176.534 176.600 -0.026 0.000 0.981 3 K CA -0.172 56.108 56.287 -0.012 0.000 1.009 3 K CB 0.356 32.851 32.500 -0.008 0.000 0.895 3 K HN 0.560 nan 8.250 nan 0.000 0.493 4 A N 2.629 125.427 122.820 -0.037 0.000 2.366 4 A HA 0.373 4.692 4.320 -0.003 0.000 0.272 4 A C -0.393 177.141 177.584 -0.083 0.000 1.135 4 A CA -0.640 51.359 52.037 -0.063 0.000 0.804 4 A CB 0.542 19.499 19.000 -0.071 0.000 1.064 4 A HN 0.406 nan 8.150 nan 0.000 0.499 5 V N 3.962 123.821 119.914 -0.092 0.000 2.540 5 V HA 0.398 4.516 4.120 -0.003 0.000 0.302 5 V C -0.415 175.586 176.094 -0.154 0.000 1.035 5 V CA -0.184 62.060 62.300 -0.094 0.000 0.873 5 V CB 1.528 33.320 31.823 -0.053 0.000 0.992 5 V HN 0.736 nan 8.190 nan 0.000 0.428 6 I N 3.962 124.405 120.570 -0.213 0.000 2.382 6 I HA 0.372 4.540 4.170 -0.003 0.000 0.285 6 I C -0.051 175.967 176.117 -0.165 0.000 1.007 6 I CA -0.223 60.874 61.300 -0.339 0.000 1.142 6 I CB 1.136 38.635 38.000 -0.836 0.000 1.289 6 I HN 0.593 nan 8.210 nan 0.000 0.453 7 N N 4.764 123.404 118.700 -0.100 0.000 2.555 7 N HA 0.150 4.888 4.740 -0.003 0.000 0.244 7 N C 1.401 176.915 175.510 0.006 0.000 1.114 7 N CA -0.144 52.897 53.050 -0.016 0.000 0.963 7 N CB 1.186 39.664 38.487 -0.016 0.000 1.276 7 N HN 0.830 nan 8.380 nan 0.000 0.510 8 G N 1.682 110.540 108.800 0.096 0.000 2.462 8 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.220 8 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.220 8 G C 1.462 176.405 174.900 0.072 0.000 1.121 8 G CA 0.478 45.669 45.100 0.153 0.000 0.758 8 G HN 0.614 nan 8.290 nan 0.000 0.559 9 E N 0.476 120.706 120.200 0.050 0.000 2.204 9 E HA -0.137 4.212 4.350 -0.003 0.000 0.194 9 E C 1.641 178.249 176.600 0.013 0.000 0.989 9 E CA 0.858 57.273 56.400 0.025 0.000 0.824 9 E CB -0.311 29.403 29.700 0.023 0.000 0.756 9 E HN 0.371 nan 8.360 nan 0.000 0.477 10 Q N 0.505 120.309 119.800 0.007 0.000 2.403 10 Q HA 0.195 4.533 4.340 -0.003 0.000 0.203 10 Q C 0.483 176.479 176.000 -0.007 0.000 0.932 10 Q CA -0.159 55.643 55.803 -0.002 0.000 0.945 10 Q CB 0.333 29.067 28.738 -0.008 0.000 1.045 10 Q HN 0.294 nan 8.270 nan 0.000 0.511 11 I N 1.566 122.133 120.570 -0.006 0.000 2.598 11 I HA -0.028 4.141 4.170 -0.003 0.000 0.284 11 I C 1.508 177.625 176.117 -0.000 0.000 1.140 11 I CA 0.499 61.793 61.300 -0.010 0.000 1.420 11 I CB 0.622 38.619 38.000 -0.005 0.000 1.387 11 I HN 0.064 nan 8.210 nan 0.000 0.553 12 R N 3.301 123.801 120.500 0.001 0.000 2.173 12 R HA 0.047 4.385 4.340 -0.003 0.000 0.208 12 R C 0.301 176.608 176.300 0.012 0.000 1.035 12 R CA 0.533 56.636 56.100 0.006 0.000 1.004 12 R CB 0.252 30.555 30.300 0.006 0.000 0.917 12 R HN 0.870 nan 8.270 nan 0.000 0.462 13 S N -1.839 113.872 115.700 0.018 0.000 2.656 13 S HA 0.109 4.577 4.470 -0.003 0.000 0.265 13 S C 0.316 174.943 174.600 0.044 0.000 1.132 13 S CA -0.887 57.331 58.200 0.029 0.000 0.819 13 S CB 0.404 63.623 63.200 0.031 0.000 1.119 13 S HN -0.038 nan 8.310 nan 0.000 0.476 14 I N 1.839 122.447 120.570 0.064 0.000 2.315 14 I HA -0.027 4.141 4.170 -0.003 0.000 0.248 14 I C 2.497 178.707 176.117 0.155 0.000 1.117 14 I CA 2.395 63.754 61.300 0.099 0.000 1.404 14 I CB -0.486 37.591 38.000 0.130 0.000 1.071 14 I HN 0.864 nan 8.210 nan 0.000 0.419 15 S N -0.005 115.777 115.700 0.137 0.000 2.368 15 S HA -0.283 4.185 4.470 -0.003 0.000 0.225 15 S C 2.020 176.692 174.600 0.119 0.000 1.030 15 S CA 1.973 60.258 58.200 0.141 0.000 0.999 15 S CB -0.724 62.520 63.200 0.072 0.000 0.844 15 S HN 0.670 nan 8.310 nan 0.000 0.459 16 D N 0.304 120.744 120.400 0.067 0.000 2.144 16 D HA -0.081 4.557 4.640 -0.003 0.000 0.199 16 D C 1.884 178.194 176.300 0.018 0.000 0.984 16 D CA 1.023 55.045 54.000 0.038 0.000 0.834 16 D CB -0.392 40.417 40.800 0.016 0.000 0.955 16 D HN 0.408 nan 8.370 nan 0.000 0.465 17 L N 0.122 121.345 121.223 -0.001 0.000 2.056 17 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 17 L C 2.076 178.901 176.870 -0.075 0.000 1.078 17 L CA 1.806 56.595 54.840 -0.085 0.000 0.749 17 L CB -0.820 41.175 42.059 -0.108 0.000 0.901 17 L HN 0.201 nan 8.230 nan 0.000 0.433 18 H N -0.519 118.604 119.070 0.088 0.000 2.389 18 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 18 H C 2.156 177.588 175.328 0.174 0.000 1.081 18 H CA 1.763 57.924 56.048 0.188 0.000 1.345 18 H CB 0.088 29.958 29.762 0.181 0.000 1.393 18 H HN 0.559 nan 8.280 nan 0.000 0.520 19 Q N -0.476 119.445 119.800 0.202 0.000 2.167 19 Q HA -0.079 4.259 4.340 -0.003 0.000 0.202 19 Q C 2.164 178.188 176.000 0.040 0.000 0.970 19 Q CA 1.563 57.436 55.803 0.116 0.000 0.855 19 Q CB 0.138 28.920 28.738 0.075 0.000 0.911 19 Q HN 0.302 nan 8.270 nan 0.000 0.438 20 T N 1.107 115.661 114.554 -0.001 0.000 2.777 20 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 20 T C 1.806 176.458 174.700 -0.080 0.000 1.040 20 T CA 0.735 62.799 62.100 -0.059 0.000 1.141 20 T CB -0.120 68.682 68.868 -0.110 0.000 0.868 20 T HN 0.170 nan 8.240 nan 0.000 0.444 21 L N 0.883 122.064 121.223 -0.069 0.000 2.046 21 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 21 L C 2.682 179.472 176.870 -0.133 0.000 1.077 21 L CA 1.412 56.206 54.840 -0.077 0.000 0.747 21 L CB -0.504 41.552 42.059 -0.005 0.000 0.896 21 L HN 0.242 nan 8.230 nan 0.000 0.432 22 K N 0.826 121.149 120.400 -0.128 0.000 2.032 22 K HA -0.287 4.031 4.320 -0.003 0.000 0.209 22 K C 2.229 178.750 176.600 -0.133 0.000 1.048 22 K CA 1.991 58.151 56.287 -0.211 0.000 0.927 22 K CB 0.027 32.501 32.500 -0.045 0.000 0.712 22 K HN -0.003 nan 8.250 nan 0.000 0.441 23 K N 0.663 121.018 120.400 -0.075 0.000 2.031 23 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 23 K C 1.926 178.491 176.600 -0.059 0.000 1.049 23 K CA 1.485 57.738 56.287 -0.057 0.000 0.939 23 K CB 0.096 32.572 32.500 -0.041 0.000 0.717 23 K HN 0.132 nan 8.250 nan 0.000 0.438 24 E N 0.272 120.430 120.200 -0.070 0.000 2.150 24 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 24 E C 1.608 178.175 176.600 -0.054 0.000 0.985 24 E CA 0.942 57.303 56.400 -0.065 0.000 0.814 24 E CB 0.119 29.767 29.700 -0.087 0.000 0.752 24 E HN 0.379 nan 8.360 nan 0.000 0.466 25 L N -0.162 121.025 121.223 -0.061 0.000 2.640 25 L HA 0.275 4.613 4.340 -0.003 0.000 0.230 25 L C 0.574 177.430 176.870 -0.023 0.000 1.123 25 L CA 0.034 54.849 54.840 -0.041 0.000 0.900 25 L CB 0.034 42.071 42.059 -0.036 0.000 1.146 25 L HN -0.063 nan 8.230 nan 0.000 0.484 26 A N 1.042 123.842 122.820 -0.033 0.000 2.667 26 A HA -0.197 4.121 4.320 -0.003 0.000 0.298 26 A C 0.310 177.938 177.584 0.073 0.000 1.483 26 A CA 0.398 52.447 52.037 0.019 0.000 0.738 26 A CB -2.312 16.721 19.000 0.054 0.000 1.067 26 A HN 0.337 nan 8.150 nan 0.000 0.451 27 L N 0.640 121.765 121.223 -0.165 0.000 2.464 27 L HA 0.353 4.691 4.340 -0.003 0.000 0.264 27 L C -1.183 175.293 176.870 -0.656 0.000 1.199 27 L CA -1.891 52.645 54.840 -0.507 0.000 0.818 27 L CB 0.047 41.647 42.059 -0.766 0.000 1.102 27 L HN 0.336 nan 8.230 nan 0.000 0.473 28 P HA -0.080 nan 4.420 nan 0.000 0.269 28 P C 0.083 176.926 177.300 -0.761 0.000 1.211 28 P CA -0.006 62.239 63.100 -1.427 0.000 0.781 28 P CB 0.698 30.833 31.700 -2.609 0.000 0.877 29 E N 2.080 121.981 120.200 -0.499 0.000 2.153 29 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 29 E C 1.475 177.972 176.600 -0.170 0.000 0.988 29 E CA 1.645 57.914 56.400 -0.219 0.000 0.811 29 E CB -1.092 28.561 29.700 -0.078 0.000 0.746 29 E HN 0.594 nan 8.360 nan 0.000 0.466 30 Y N -1.181 119.066 120.300 -0.088 0.000 2.578 30 Y HA 0.125 4.672 4.550 -0.005 0.000 0.297 30 Y C 0.091 175.951 175.900 -0.067 0.000 1.176 30 Y CA -0.830 57.226 58.100 -0.073 0.000 1.315 30 Y CB -1.723 36.691 38.460 -0.077 0.000 1.031 30 Y HN -0.092 nan 8.280 nan 0.000 0.524 31 Y N 2.832 122.965 120.300 -0.279 0.000 2.944 31 Y HA 0.123 4.671 4.550 -0.003 0.000 0.340 31 Y C 1.604 177.463 175.900 -0.069 0.000 1.275 31 Y CA 0.195 58.178 58.100 -0.194 0.000 1.590 31 Y CB 0.867 39.171 38.460 -0.260 0.000 1.218 31 Y HN 0.314 nan 8.280 nan 0.000 0.576 32 G N 3.543 112.029 108.800 -0.522 0.000 2.598 32 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.215 32 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.215 32 G C 0.187 174.614 174.900 -0.788 0.000 1.131 32 G CA 0.410 45.214 45.100 -0.495 0.000 0.785 32 G HN 0.915 nan 8.290 nan 0.000 0.539 33 E N -0.378 118.873 120.200 -1.582 0.000 2.252 33 E HA -0.238 4.110 4.350 -0.003 0.000 0.218 33 E C -0.266 175.618 176.600 -1.194 0.000 1.253 33 E CA 0.671 56.318 56.400 -1.255 0.000 0.705 33 E CB -1.792 27.578 29.700 -0.550 0.000 1.172 33 E HN 0.874 nan 8.360 nan 0.000 0.369 34 N N -1.949 116.177 118.700 -0.956 0.000 2.927 34 N HA 0.360 5.098 4.740 -0.003 0.000 0.248 34 N C 0.240 175.712 175.510 -0.063 0.000 1.443 34 N CA -0.970 51.826 53.050 -0.423 0.000 0.870 34 N CB 0.398 38.746 38.487 -0.231 0.000 1.444 34 N HN -0.064 nan 8.380 nan 0.000 0.519 35 L N -0.562 120.718 121.223 0.095 0.000 2.141 35 L HA -0.049 4.289 4.340 -0.003 0.000 0.209 35 L C 0.933 177.905 176.870 0.171 0.000 1.094 35 L CA 1.247 56.198 54.840 0.186 0.000 0.763 35 L CB -0.402 41.748 42.059 0.152 0.000 0.908 35 L HN 0.640 nan 8.230 nan 0.000 0.437 36 D N 0.258 120.719 120.400 0.101 0.000 2.149 36 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 36 D C 2.247 178.653 176.300 0.178 0.000 0.972 36 D CA 1.389 55.468 54.000 0.132 0.000 0.835 36 D CB 0.159 40.996 40.800 0.061 0.000 0.966 36 D HN 0.303 nan 8.370 nan 0.000 0.476 37 A N 1.162 124.039 122.820 0.094 0.000 1.902 37 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 37 A C 2.176 179.939 177.584 0.298 0.000 1.181 37 A CA 0.901 53.011 52.037 0.123 0.000 0.623 37 A CB -0.648 18.272 19.000 -0.133 0.000 0.818 37 A HN 0.209 nan 8.150 nan 0.000 0.443 38 L N -0.788 120.644 121.223 0.350 0.000 2.017 38 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 38 L C 2.295 179.261 176.870 0.160 0.000 1.073 38 L CA 2.096 57.123 54.840 0.313 0.000 0.745 38 L CB -0.746 41.492 42.059 0.298 0.000 0.894 38 L HN 0.694 nan 8.230 nan 0.000 0.432 39 W N 0.659 121.983 121.300 0.041 0.000 2.318 39 W HA -0.326 4.333 4.660 -0.002 0.000 0.313 39 W C 2.120 178.671 176.519 0.053 0.000 1.221 39 W CA 2.103 59.460 57.345 0.019 0.000 1.266 39 W CB -0.406 29.071 29.460 0.028 0.000 1.150 39 W HN 0.441 nan 8.180 nan 0.000 0.496 40 D N -0.182 120.303 120.400 0.142 0.000 2.149 40 D HA -0.202 4.436 4.640 -0.003 0.000 0.198 40 D C 2.230 178.538 176.300 0.012 0.000 0.990 40 D CA 2.194 56.231 54.000 0.061 0.000 0.839 40 D CB -0.582 40.319 40.800 0.168 0.000 0.948 40 D HN 0.030 nan 8.370 nan 0.000 0.460 41 C N -0.228 119.094 119.300 0.036 0.000 2.425 41 C HA -0.022 4.436 4.460 -0.003 0.000 0.277 41 C C 2.746 177.727 174.990 -0.014 0.000 1.280 41 C CA 0.274 59.312 59.018 0.032 0.000 1.744 41 C CB -1.136 26.557 27.740 -0.078 0.000 1.989 41 C HN 0.443 nan 8.230 nan 0.000 0.491 42 L N 0.882 122.017 121.223 -0.146 0.000 2.156 42 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 42 L C 2.832 179.618 176.870 -0.141 0.000 1.095 42 L CA 1.421 56.177 54.840 -0.141 0.000 0.770 42 L CB -0.765 41.140 42.059 -0.258 0.000 0.914 42 L HN 0.292 nan 8.230 nan 0.000 0.439 43 A N -0.117 122.485 122.820 -0.364 0.000 1.968 43 A HA 0.098 4.416 4.320 -0.003 0.000 0.217 43 A C 1.564 179.119 177.584 -0.049 0.000 1.169 43 A CA 1.465 53.334 52.037 -0.281 0.000 0.638 43 A CB -0.339 18.423 19.000 -0.396 0.000 0.812 43 A HN 0.436 nan 8.150 nan 0.000 0.446 44 G N -3.417 105.396 108.800 0.021 0.000 5.072 44 G HA2 0.375 4.333 3.960 -0.003 0.000 0.208 44 G HA3 0.375 4.333 3.960 -0.003 0.000 0.208 44 G C -0.098 174.923 174.900 0.202 0.000 0.804 44 G CA 0.356 45.510 45.100 0.090 0.000 0.619 44 G HN 0.415 nan 8.290 nan 0.000 0.427 45 W N 0.614 121.873 121.300 -0.069 0.000 5.574 45 W HA 0.138 4.799 4.660 0.001 0.000 0.161 45 W C 0.201 176.624 176.519 -0.160 0.000 2.152 45 W CA 0.987 58.282 57.345 -0.085 0.000 1.951 45 W CB 0.058 29.473 29.460 -0.076 0.000 0.653 45 W HN 0.369 nan 8.180 nan 0.000 1.116 46 V N 2.231 122.164 119.914 0.032 0.000 3.139 46 V HA 0.181 4.299 4.120 -0.003 0.000 0.307 46 V C 0.205 176.010 176.094 -0.483 0.000 1.095 46 V CA 0.000 62.179 62.300 -0.202 0.000 1.160 46 V CB 0.662 32.328 31.823 -0.261 0.000 1.003 46 V HN 0.234 nan 8.190 nan 0.000 0.489 47 E N 1.641 121.592 120.200 -0.415 0.000 2.349 47 E HA 0.381 4.729 4.350 -0.003 0.000 0.265 47 E C -1.608 174.683 176.600 -0.513 0.000 1.064 47 E CA -0.645 55.542 56.400 -0.356 0.000 0.886 47 E CB 0.937 30.518 29.700 -0.198 0.000 1.036 47 E HN 0.757 nan 8.360 nan 0.000 0.413 48 Y N 1.504 121.789 120.300 -0.025 0.000 2.499 48 Y HA 0.365 4.913 4.550 -0.004 0.000 0.347 48 Y C -1.851 174.041 175.900 -0.013 0.000 0.987 48 Y CA -2.376 55.718 58.100 -0.011 0.000 1.044 48 Y CB 1.238 39.690 38.460 -0.014 0.000 1.245 48 Y HN 0.540 nan 8.280 nan 0.000 0.461 49 P HA 0.291 nan 4.420 nan 0.000 0.272 49 P C -1.229 176.191 177.300 0.199 0.000 1.223 49 P CA -0.450 62.783 63.100 0.223 0.000 0.784 49 P CB 0.996 32.763 31.700 0.113 0.000 0.923 50 L N 1.534 122.927 121.223 0.283 0.000 2.341 50 L HA 0.529 4.867 4.340 -0.003 0.000 0.278 50 L C -1.233 175.718 176.870 0.135 0.000 1.005 50 L CA -0.889 54.058 54.840 0.179 0.000 0.818 50 L CB 1.656 43.860 42.059 0.241 0.000 1.259 50 L HN 0.019 nan 8.230 nan 0.000 0.418 51 V N 5.991 125.947 119.914 0.071 0.000 2.407 51 V HA 0.371 4.489 4.120 -0.003 0.000 0.291 51 V C -0.583 175.516 176.094 0.008 0.000 1.018 51 V CA -0.501 61.824 62.300 0.042 0.000 0.842 51 V CB 1.631 33.471 31.823 0.028 0.000 0.996 51 V HN 0.562 nan 8.190 nan 0.000 0.426 52 L N 4.727 125.940 121.223 -0.017 0.000 2.298 52 L HA 0.599 4.937 4.340 -0.003 0.000 0.284 52 L C -0.130 176.719 176.870 -0.035 0.000 1.013 52 L CA -0.012 54.777 54.840 -0.086 0.000 0.824 52 L CB 1.478 43.387 42.059 -0.250 0.000 1.221 52 L HN 0.787 nan 8.230 nan 0.000 0.418 53 E N 5.256 125.443 120.200 -0.021 0.000 2.055 53 E HA 0.134 4.482 4.350 -0.003 0.000 0.274 53 E C -1.670 174.989 176.600 0.098 0.000 0.949 53 E CA -0.599 55.825 56.400 0.039 0.000 0.775 53 E CB 0.615 30.331 29.700 0.026 0.000 1.097 53 E HN 0.638 nan 8.360 nan 0.000 0.404 54 W N 6.780 128.058 121.300 -0.036 0.000 2.288 54 W HA 0.348 5.006 4.660 -0.003 0.000 0.325 54 W C -0.730 175.825 176.519 0.060 0.000 1.019 54 W CA -1.132 56.223 57.345 0.017 0.000 1.403 54 W CB 0.513 30.014 29.460 0.069 0.000 1.226 54 W HN 0.569 nan 8.180 nan 0.000 0.391 55 R N 4.565 125.302 120.500 0.395 0.000 2.390 55 R HA 0.122 4.460 4.340 -0.003 0.000 0.291 55 R C 0.321 176.803 176.300 0.303 0.000 1.070 55 R CA -0.243 56.016 56.100 0.265 0.000 1.014 55 R CB 0.686 31.067 30.300 0.134 0.000 1.007 55 R HN 0.253 nan 8.270 nan 0.000 0.466 56 Q N 1.656 121.571 119.800 0.192 0.000 2.460 56 Q HA -0.264 4.074 4.340 -0.003 0.000 0.311 56 Q C 0.265 176.336 176.000 0.117 0.000 1.396 56 Q CA 0.587 56.468 55.803 0.129 0.000 0.838 56 Q CB -2.163 26.629 28.738 0.090 0.000 1.140 56 Q HN 0.766 nan 8.270 nan 0.000 0.415 57 F N 2.203 122.138 119.950 -0.025 0.000 2.063 57 F HA -0.315 4.210 4.527 -0.004 0.000 0.298 57 F C 2.105 177.806 175.800 -0.164 0.000 1.109 57 F CA 2.622 60.447 58.000 -0.292 0.000 1.212 57 F CB 0.186 38.882 39.000 -0.507 0.000 0.973 57 F HN 0.364 nan 8.300 nan 0.000 0.480 58 E N 0.212 120.340 120.200 -0.119 0.000 2.160 58 E HA -0.281 4.067 4.350 -0.003 0.000 0.195 58 E C 1.858 178.367 176.600 -0.152 0.000 0.991 58 E CA 1.644 57.970 56.400 -0.124 0.000 0.810 58 E CB -1.003 28.704 29.700 0.011 0.000 0.742 58 E HN 0.559 nan 8.360 nan 0.000 0.466 59 Q N 1.069 120.810 119.800 -0.097 0.000 2.187 59 Q HA -0.026 4.312 4.340 -0.003 0.000 0.199 59 Q C 2.330 178.283 176.000 -0.078 0.000 0.957 59 Q CA 1.738 57.506 55.803 -0.059 0.000 0.857 59 Q CB -0.150 28.581 28.738 -0.012 0.000 0.929 59 Q HN 0.495 nan 8.270 nan 0.000 0.453 60 S N 0.081 115.716 115.700 -0.109 0.000 2.406 60 S HA -0.112 4.356 4.470 -0.003 0.000 0.228 60 S C 1.814 176.315 174.600 -0.165 0.000 1.020 60 S CA 0.829 58.994 58.200 -0.058 0.000 0.965 60 S CB -0.077 63.230 63.200 0.178 0.000 0.798 60 S HN 0.205 nan 8.310 nan 0.000 0.488 61 K N 1.337 121.512 120.400 -0.375 0.000 1.991 61 K HA -0.181 4.137 4.320 -0.003 0.000 0.212 61 K C 2.617 179.142 176.600 -0.125 0.000 1.049 61 K CA 1.969 58.071 56.287 -0.308 0.000 0.932 61 K CB -0.318 31.986 32.500 -0.328 0.000 0.717 61 K HN 0.535 nan 8.250 nan 0.000 0.441 62 Q N 0.247 119.987 119.800 -0.101 0.000 2.077 62 Q HA -0.184 4.154 4.340 -0.003 0.000 0.206 62 Q C 1.987 177.969 176.000 -0.031 0.000 0.989 62 Q CA 1.605 57.378 55.803 -0.049 0.000 0.853 62 Q CB -0.206 28.508 28.738 -0.039 0.000 0.907 62 Q HN 0.333 nan 8.270 nan 0.000 0.418 63 L N 0.600 121.805 121.223 -0.030 0.000 2.610 63 L HA -0.013 4.325 4.340 -0.003 0.000 0.232 63 L C 1.377 178.247 176.870 0.001 0.000 1.149 63 L CA 0.925 55.759 54.840 -0.010 0.000 0.872 63 L CB -0.101 41.954 42.059 -0.006 0.000 0.992 63 L HN 0.378 nan 8.230 nan 0.000 0.447 64 T N -5.268 109.286 114.554 0.001 0.000 3.130 64 T HA 0.267 4.615 4.350 -0.003 0.000 0.288 64 T C 0.448 175.161 174.700 0.023 0.000 0.936 64 T CA 0.328 62.441 62.100 0.022 0.000 0.897 64 T CB 0.661 69.554 68.868 0.041 0.000 1.178 64 T HN 0.329 nan 8.240 nan 0.000 0.543 65 E N 2.258 122.462 120.200 0.007 0.000 2.917 65 E HA -0.281 4.067 4.350 -0.003 0.000 0.286 65 E C -0.615 175.992 176.600 0.011 0.000 1.372 65 E CA 1.334 57.741 56.400 0.011 0.000 1.598 65 E CB -1.597 28.116 29.700 0.022 0.000 1.937 65 E HN 0.149 nan 8.360 nan 0.000 0.554 66 N N 0.465 119.183 118.700 0.030 0.000 2.230 66 N HA 0.197 4.935 4.740 -0.003 0.000 0.202 66 N C 1.094 176.648 175.510 0.073 0.000 1.119 66 N CA 0.675 53.751 53.050 0.043 0.000 0.851 66 N CB 0.740 39.253 38.487 0.043 0.000 0.990 66 N HN 0.482 nan 8.380 nan 0.000 0.497 67 G N 1.297 110.142 108.800 0.075 0.000 2.446 67 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 67 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 67 G C 1.648 176.638 174.900 0.150 0.000 1.168 67 G CA 1.084 46.251 45.100 0.112 0.000 0.771 67 G HN 0.337 nan 8.290 nan 0.000 0.551 68 A N 1.002 123.893 122.820 0.119 0.000 1.873 68 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 68 A C 2.201 179.938 177.584 0.254 0.000 1.193 68 A CA 2.453 54.597 52.037 0.178 0.000 0.629 68 A CB -0.597 18.310 19.000 -0.155 0.000 0.826 68 A HN 0.431 nan 8.150 nan 0.000 0.447 69 E N 0.556 120.888 120.200 0.220 0.000 2.110 69 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 69 E C 2.188 178.910 176.600 0.203 0.000 0.988 69 E CA 1.852 58.421 56.400 0.282 0.000 0.804 69 E CB -0.339 29.477 29.700 0.193 0.000 0.745 69 E HN 0.711 nan 8.360 nan 0.000 0.458 70 S N -0.913 114.897 115.700 0.184 0.000 2.383 70 S HA -0.123 4.345 4.470 -0.003 0.000 0.227 70 S C 2.115 176.857 174.600 0.236 0.000 1.026 70 S CA 1.194 59.497 58.200 0.172 0.000 0.981 70 S CB -0.612 62.675 63.200 0.145 0.000 0.818 70 S HN 0.132 nan 8.310 nan 0.000 0.472 71 V N 1.825 121.928 119.914 0.314 0.000 2.358 71 V HA -0.065 4.053 4.120 -0.003 0.000 0.246 71 V C 2.498 178.949 176.094 0.595 0.000 1.047 71 V CA 1.622 64.179 62.300 0.429 0.000 1.035 71 V CB -0.901 31.193 31.823 0.453 0.000 0.658 71 V HN 0.493 nan 8.190 nan 0.000 0.452 72 L N 0.342 121.893 121.223 0.547 0.000 2.079 72 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 72 L C 2.455 179.527 176.870 0.336 0.000 1.081 72 L CA 2.396 57.489 54.840 0.421 0.000 0.752 72 L CB -0.778 41.243 42.059 -0.064 0.000 0.896 72 L HN 0.415 nan 8.230 nan 0.000 0.433 73 Q N -0.966 118.974 119.800 0.234 0.000 2.084 73 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 73 Q C 2.063 178.192 176.000 0.215 0.000 0.978 73 Q CA 2.408 58.314 55.803 0.171 0.000 0.844 73 Q CB -0.396 28.414 28.738 0.119 0.000 0.898 73 Q HN 0.429 nan 8.270 nan 0.000 0.426 74 V N 0.209 120.272 119.914 0.250 0.000 2.287 74 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 74 V C 1.909 178.149 176.094 0.243 0.000 1.053 74 V CA 1.971 64.423 62.300 0.254 0.000 1.027 74 V CB -0.707 31.238 31.823 0.204 0.000 0.646 74 V HN 0.358 nan 8.190 nan 0.000 0.447 75 F N 0.405 120.505 119.950 0.251 0.000 2.102 75 F HA -0.154 4.371 4.527 -0.004 0.000 0.298 75 F C 2.634 178.534 175.800 0.168 0.000 1.105 75 F CA 1.753 59.877 58.000 0.206 0.000 1.239 75 F CB -0.487 38.635 39.000 0.203 0.000 0.991 75 F HN -0.010 nan 8.300 nan 0.000 0.474 76 R N -0.064 120.632 120.500 0.326 0.000 2.096 76 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 76 R C 2.123 178.534 176.300 0.185 0.000 1.127 76 R CA 1.550 57.767 56.100 0.195 0.000 0.968 76 R CB -0.571 29.800 30.300 0.119 0.000 0.861 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 E N 0.874 121.209 120.200 0.225 0.000 2.077 77 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 77 E C 1.957 178.779 176.600 0.371 0.000 0.989 77 E CA 1.098 57.651 56.400 0.255 0.000 0.800 77 E CB -0.010 29.820 29.700 0.217 0.000 0.746 77 E HN 0.352 nan 8.360 nan 0.000 0.452 78 A N 1.504 124.560 122.820 0.395 0.000 1.902 78 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 78 A C 2.108 179.739 177.584 0.078 0.000 1.181 78 A CA 1.780 53.906 52.037 0.148 0.000 0.623 78 A CB -0.490 18.470 19.000 -0.067 0.000 0.818 78 A HN 0.219 nan 8.150 nan 0.000 0.443 79 K N -0.268 120.198 120.400 0.110 0.000 2.057 79 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 79 K C 2.095 178.725 176.600 0.050 0.000 1.049 79 K CA 1.218 57.542 56.287 0.061 0.000 0.931 79 K CB -0.346 32.212 32.500 0.095 0.000 0.714 79 K HN 0.350 nan 8.250 nan 0.000 0.440 80 A N 1.272 124.142 122.820 0.084 0.000 1.978 80 A HA -0.141 4.178 4.320 -0.003 0.000 0.220 80 A C 1.627 179.250 177.584 0.065 0.000 1.170 80 A CA 1.510 53.588 52.037 0.069 0.000 0.636 80 A CB -0.314 18.734 19.000 0.080 0.000 0.810 80 A HN 0.344 nan 8.150 nan 0.000 0.448 81 E N -1.425 118.830 120.200 0.090 0.000 2.502 81 E HA 0.160 4.508 4.350 -0.003 0.000 0.194 81 E C 1.279 177.888 176.600 0.014 0.000 1.062 81 E CA 0.755 57.203 56.400 0.080 0.000 0.867 81 E CB -0.012 29.780 29.700 0.154 0.000 0.888 81 E HN 0.807 nan 8.360 nan 0.000 0.510 82 G N 0.471 109.259 108.800 -0.021 0.000 2.192 82 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.193 82 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.193 82 G C 0.493 175.297 174.900 -0.159 0.000 0.999 82 G CA -0.089 44.972 45.100 -0.066 0.000 0.659 82 G HN 0.266 nan 8.290 nan 0.000 0.503 83 C N 1.729 120.897 119.300 -0.220 0.000 2.642 83 C HA 0.403 4.861 4.460 -0.003 0.000 0.420 83 C C 0.956 175.688 174.990 -0.430 0.000 1.349 83 C CA -0.108 58.606 59.018 -0.508 0.000 1.821 83 C CB 0.754 28.175 27.740 -0.531 0.000 2.637 83 C HN 0.472 nan 8.230 nan 0.000 0.605 84 D N 2.947 123.002 120.400 -0.576 0.000 2.545 84 D HA 0.269 4.907 4.640 -0.003 0.000 0.227 84 D C -0.176 176.108 176.300 -0.026 0.000 1.150 84 D CA 0.316 54.184 54.000 -0.221 0.000 1.046 84 D CB -0.304 40.422 40.800 -0.123 0.000 1.098 84 D HN 0.442 nan 8.370 nan 0.000 0.502 85 I N 1.474 122.056 120.570 0.020 0.000 2.433 85 I HA 0.217 4.385 4.170 -0.003 0.000 0.292 85 I C 0.182 176.355 176.117 0.094 0.000 1.001 85 I CA -0.601 60.782 61.300 0.138 0.000 1.119 85 I CB 2.285 40.406 38.000 0.203 0.000 1.289 85 I HN -0.075 nan 8.210 nan 0.000 0.438 86 T N 6.862 121.470 114.554 0.090 0.000 2.792 86 T HA 0.609 4.958 4.350 -0.003 0.000 0.280 86 T C -0.311 174.416 174.700 0.045 0.000 0.990 86 T CA -0.319 61.814 62.100 0.054 0.000 0.960 86 T CB 1.022 69.915 68.868 0.041 0.000 0.939 86 T HN 0.252 nan 8.240 nan 0.000 0.439 87 I N 4.041 124.630 120.570 0.032 0.000 2.389 87 I HA 0.472 4.640 4.170 -0.003 0.000 0.288 87 I C -0.478 175.644 176.117 0.008 0.000 0.999 87 I CA -0.802 60.506 61.300 0.014 0.000 1.129 87 I CB 1.648 39.654 38.000 0.010 0.000 1.288 87 I HN 0.472 nan 8.210 nan 0.000 0.444 88 I N 7.331 127.914 120.570 0.022 0.000 2.328 88 I HA 0.295 4.463 4.170 -0.003 0.000 0.287 88 I C -0.482 175.662 176.117 0.046 0.000 1.012 88 I CA -0.401 60.914 61.300 0.025 0.000 1.195 88 I CB 0.980 38.997 38.000 0.028 0.000 1.350 88 I HN 0.341 nan 8.210 nan 0.000 0.464 89 L N 7.179 128.407 121.223 0.008 0.000 2.288 89 L HA 0.388 4.726 4.340 -0.003 0.000 0.283 89 L C 0.416 177.303 176.870 0.027 0.000 1.072 89 L CA -0.077 54.763 54.840 0.001 0.000 0.862 89 L CB 0.321 42.306 42.059 -0.124 0.000 1.245 89 L HN 0.671 nan 8.230 nan 0.000 0.432 90 S N 0.000 115.745 115.700 0.075 0.000 2.498 90 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 90 S CA 0.000 58.238 58.200 0.063 0.000 1.107 90 S CB 0.000 63.234 63.200 0.057 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517