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 2a0l_1_E DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASLGDRVT MTcTASSSVS SSYLHWYQQK PGSSPKLWIY DATA SEQUENCE STSNLASGVP ARFSGSGSGT SYSLTISSME AEDAATYYcH QFHRSLTFGS DATA SEQUENCE GTKLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.004 176.000 0.006 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 2 I N 0.224 120.778 120.570 -0.028 0.000 3.003 2 I HA 0.296 4.468 4.170 0.004 0.000 0.294 2 I C 0.195 176.315 176.117 0.005 0.000 1.237 2 I CA -0.404 60.876 61.300 -0.033 0.000 1.417 2 I CB 0.500 38.459 38.000 -0.068 0.000 1.340 2 I HN -0.105 nan 8.210 nan 0.000 0.594 3 V N 5.441 125.361 119.914 0.010 0.000 2.966 3 V HA 0.485 4.607 4.120 0.004 0.000 0.317 3 V C 0.285 176.398 176.094 0.031 0.000 1.070 3 V CA -0.898 61.420 62.300 0.030 0.000 1.008 3 V CB 1.403 33.245 31.823 0.031 0.000 1.070 3 V HN 0.578 nan 8.190 nan 0.000 0.457 4 L N 1.486 122.736 121.223 0.046 0.000 2.342 4 L HA 0.642 4.984 4.340 0.004 0.000 0.271 4 L C -0.236 176.669 176.870 0.057 0.000 1.008 4 L CA -0.049 54.817 54.840 0.043 0.000 0.818 4 L CB 2.184 44.264 42.059 0.035 0.000 1.296 4 L HN 0.757 nan 8.230 nan 0.000 0.427 5 T N 1.976 116.566 114.554 0.059 0.000 3.009 5 T HA 0.296 4.648 4.350 0.004 0.000 0.346 5 T C -0.034 174.716 174.700 0.084 0.000 1.092 5 T CA -0.371 61.769 62.100 0.066 0.000 1.080 5 T CB 0.846 69.749 68.868 0.058 0.000 1.037 5 T HN 0.384 nan 8.240 nan 0.000 0.487 6 Q N 2.185 122.039 119.800 0.089 0.000 2.566 6 Q HA 0.355 4.697 4.340 0.004 0.000 0.221 6 Q C -0.132 175.924 176.000 0.094 0.000 1.195 6 Q CA -0.269 55.605 55.803 0.117 0.000 0.967 6 Q CB 0.616 29.427 28.738 0.122 0.000 1.337 6 Q HN 0.543 nan 8.270 nan 0.000 0.553 7 S N 3.030 118.786 115.700 0.093 0.000 2.508 7 S HA 0.528 5.000 4.470 0.004 0.000 0.284 7 S C -2.438 172.197 174.600 0.058 0.000 1.192 7 S CA -1.618 56.619 58.200 0.062 0.000 1.070 7 S CB 0.829 64.061 63.200 0.053 0.000 1.004 7 S HN 0.274 nan 8.310 nan 0.000 0.493 8 P HA 0.291 nan 4.420 nan 0.000 0.279 8 P C 0.006 177.313 177.300 0.012 0.000 1.239 8 P CA -0.340 62.770 63.100 0.015 0.000 0.789 8 P CB 0.814 32.513 31.700 -0.002 0.000 0.933 9 A N 3.801 126.629 122.820 0.013 0.000 1.978 9 A HA -0.069 4.253 4.320 0.004 0.000 0.220 9 A C 0.866 178.444 177.584 -0.009 0.000 1.170 9 A CA 1.688 53.730 52.037 0.008 0.000 0.636 9 A CB -0.654 18.354 19.000 0.014 0.000 0.810 9 A HN 0.479 nan 8.150 nan 0.000 0.448 10 I N -1.628 118.935 120.570 -0.011 0.000 2.802 10 I HA 0.584 4.756 4.170 0.004 0.000 0.298 10 I C -0.376 175.726 176.117 -0.025 0.000 1.176 10 I CA -0.452 60.835 61.300 -0.021 0.000 1.025 10 I CB 1.553 39.545 38.000 -0.013 0.000 1.243 10 I HN 0.593 nan 8.210 nan 0.000 0.424 11 M N 2.529 122.107 119.600 -0.037 0.000 2.895 11 M HA 0.689 5.171 4.480 0.004 0.000 0.271 11 M C -1.315 174.955 176.300 -0.050 0.000 1.174 11 M CA -0.508 54.768 55.300 -0.040 0.000 0.816 11 M CB 2.460 35.033 32.600 -0.045 0.000 1.647 11 M HN 0.550 nan 8.290 nan 0.000 0.506 12 S N 0.459 116.131 115.700 -0.046 0.000 2.806 12 S HA 1.102 5.575 4.470 0.004 0.000 0.306 12 S C -0.559 174.010 174.600 -0.052 0.000 1.167 12 S CA -0.103 58.068 58.200 -0.048 0.000 0.847 12 S CB 1.958 65.138 63.200 -0.034 0.000 1.216 12 S HN 2.182 nan 8.310 nan 0.000 0.532 13 A N 0.251 123.042 122.820 -0.048 0.000 2.429 13 A HA 0.792 5.114 4.320 0.004 0.000 0.295 13 A C -0.686 176.874 177.584 -0.041 0.000 1.032 13 A CA -0.189 51.819 52.037 -0.048 0.000 0.572 13 A CB -0.124 18.838 19.000 -0.063 0.000 1.487 13 A HN 2.219 nan 8.150 nan 0.000 0.632 14 S N -0.844 114.832 115.700 -0.040 0.000 2.667 14 S HA 0.770 5.242 4.470 0.004 0.000 0.292 14 S C -0.511 174.068 174.600 -0.034 0.000 1.126 14 S CA -0.792 57.389 58.200 -0.032 0.000 0.881 14 S CB 0.655 63.840 63.200 -0.025 0.000 1.132 14 S HN 1.299 nan 8.310 nan 0.000 0.492 15 L N 1.685 122.892 121.223 -0.026 0.000 2.540 15 L HA 0.454 4.796 4.340 0.004 0.000 0.276 15 L C 1.644 178.497 176.870 -0.028 0.000 1.212 15 L CA 0.708 55.533 54.840 -0.024 0.000 0.893 15 L CB -0.930 41.121 42.059 -0.013 0.000 1.138 15 L HN 1.293 nan 8.230 nan 0.000 0.491 16 G N 1.565 110.343 108.800 -0.036 0.000 2.345 16 G HA2 -0.220 3.742 3.960 0.004 0.000 0.218 16 G HA3 -0.220 3.742 3.960 0.004 0.000 0.218 16 G C 0.174 175.045 174.900 -0.048 0.000 1.058 16 G CA -0.242 44.836 45.100 -0.037 0.000 0.632 16 G HN 0.631 nan 8.290 nan 0.000 0.508 17 D N 1.071 121.441 120.400 -0.051 0.000 2.414 17 D HA 0.247 4.889 4.640 0.004 0.000 0.242 17 D C 0.869 177.123 176.300 -0.077 0.000 1.129 17 D CA -0.101 53.865 54.000 -0.057 0.000 0.885 17 D CB 0.780 41.549 40.800 -0.052 0.000 1.198 17 D HN 0.350 nan 8.370 nan 0.000 0.437 18 R N 2.523 122.977 120.500 -0.076 0.000 2.853 18 R HA 0.121 4.463 4.340 0.004 0.000 0.238 18 R C -0.469 175.769 176.300 -0.103 0.000 1.538 18 R CA -0.467 55.576 56.100 -0.094 0.000 1.166 18 R CB -0.438 29.815 30.300 -0.077 0.000 1.201 18 R HN 0.176 nan 8.270 nan 0.000 0.606 19 V N 3.333 123.169 119.914 -0.130 0.000 2.788 19 V HA 0.011 4.133 4.120 0.004 0.000 0.307 19 V C 0.582 176.596 176.094 -0.133 0.000 1.069 19 V CA 0.513 62.731 62.300 -0.136 0.000 1.173 19 V CB 1.213 32.931 31.823 -0.175 0.000 0.925 19 V HN 0.711 nan 8.190 nan 0.000 0.492 20 T N 5.611 120.098 114.554 -0.110 0.000 2.883 20 T HA 0.799 5.151 4.350 0.004 0.000 0.301 20 T C -0.538 174.116 174.700 -0.076 0.000 1.158 20 T CA -0.657 61.389 62.100 -0.091 0.000 1.007 20 T CB 1.829 70.659 68.868 -0.062 0.000 1.186 20 T HN 0.583 nan 8.240 nan 0.000 0.499 21 M N 0.838 120.405 119.600 -0.055 0.000 2.683 21 M HA 0.650 5.132 4.480 0.004 0.000 0.274 21 M C -1.256 175.093 176.300 0.082 0.000 1.272 21 M CA -0.820 54.486 55.300 0.009 0.000 0.833 21 M CB 2.965 35.576 32.600 0.019 0.000 1.708 21 M HN 0.490 nan 8.290 nan 0.000 0.463 22 T N 0.359 115.024 114.554 0.186 0.000 2.993 22 T HA 0.352 4.705 4.350 0.004 0.000 0.312 22 T C -1.844 173.060 174.700 0.340 0.000 1.115 22 T CA -0.538 61.718 62.100 0.260 0.000 1.027 22 T CB 1.789 70.745 68.868 0.147 0.000 1.116 22 T HN 0.801 nan 8.240 nan 0.000 0.464 23 c N 3.966 122.836 118.600 0.450 0.000 2.258 23 c HA 0.621 5.193 4.570 0.004 0.000 0.321 23 c C 0.323 174.556 174.090 0.240 0.000 1.168 23 c CA -0.170 56.326 56.329 0.278 0.000 1.531 23 c CB -1.407 41.160 42.510 0.096 0.000 2.095 23 c HN 0.927 nan 8.230 nan 0.000 0.449 24 T N 5.496 120.143 114.554 0.156 0.000 2.853 24 T HA 0.496 4.848 4.350 0.004 0.000 0.317 24 T C 0.263 175.021 174.700 0.097 0.000 1.059 24 T CA -0.078 62.098 62.100 0.126 0.000 0.954 24 T CB 0.752 69.672 68.868 0.087 0.000 0.994 24 T HN 0.892 nan 8.240 nan 0.000 0.479 25 A N 2.643 125.533 122.820 0.117 0.000 2.409 25 A HA 0.451 4.773 4.320 0.004 0.000 0.267 25 A C 1.538 179.150 177.584 0.047 0.000 1.127 25 A CA -0.621 51.459 52.037 0.073 0.000 0.795 25 A CB 0.107 19.161 19.000 0.090 0.000 1.061 25 A HN 0.790 nan 8.150 nan 0.000 0.502 26 S N 1.507 117.222 115.700 0.024 0.000 2.407 26 S HA -0.099 4.373 4.470 0.004 0.000 0.235 26 S C 1.188 175.785 174.600 -0.006 0.000 1.036 26 S CA 1.666 59.871 58.200 0.009 0.000 1.013 26 S CB -0.249 62.951 63.200 0.001 0.000 0.820 26 S HN 0.990 nan 8.310 nan 0.000 0.476 27 S N -0.264 115.425 115.700 -0.018 0.000 2.704 27 S HA 0.599 5.071 4.470 0.004 0.000 0.296 27 S C -0.064 174.529 174.600 -0.011 0.000 1.138 27 S CA -0.578 57.596 58.200 -0.044 0.000 0.875 27 S CB 1.752 64.880 63.200 -0.121 0.000 1.151 27 S HN 0.247 nan 8.310 nan 0.000 0.500 28 S N 0.105 115.799 115.700 -0.010 0.000 2.589 28 S HA 0.381 4.853 4.470 0.004 0.000 0.256 28 S C 0.209 174.880 174.600 0.119 0.000 1.383 28 S CA 0.357 58.593 58.200 0.060 0.000 0.983 28 S CB -0.209 63.028 63.200 0.062 0.000 0.908 28 S HN 0.723 nan 8.310 nan 0.000 0.572 29 V N -0.039 119.987 119.914 0.187 0.000 6.316 29 V HA 0.725 4.847 4.120 0.004 0.000 0.299 29 V C -0.415 175.750 176.094 0.118 0.000 1.651 29 V CA -0.239 62.168 62.300 0.179 0.000 0.664 29 V CB 1.060 32.945 31.823 0.104 0.000 1.471 29 V HN 0.839 nan 8.190 nan 0.000 0.398 30 S N -0.539 115.178 115.700 0.030 0.000 2.481 30 S HA 0.248 4.720 4.470 0.004 0.000 0.262 30 S C 0.747 175.269 174.600 -0.130 0.000 1.061 30 S CA 0.187 58.334 58.200 -0.087 0.000 1.039 30 S CB 1.130 64.187 63.200 -0.239 0.000 1.170 30 S HN 1.250 nan 8.310 nan 0.000 0.437 31 S N 3.462 119.147 115.700 -0.025 0.000 2.434 31 S HA -0.184 4.289 4.470 0.004 0.000 0.243 31 S C 1.685 176.194 174.600 -0.152 0.000 1.045 31 S CA 2.114 60.316 58.200 0.002 0.000 1.019 31 S CB -0.623 62.588 63.200 0.019 0.000 0.811 31 S HN 0.628 nan 8.310 nan 0.000 0.485 32 S N 1.273 116.813 115.700 -0.267 0.000 2.317 32 S HA 0.097 4.570 4.470 0.004 0.000 0.212 32 S C 1.322 175.781 174.600 -0.234 0.000 1.030 32 S CA 0.845 58.867 58.200 -0.296 0.000 0.970 32 S CB -0.809 62.112 63.200 -0.465 0.000 0.928 32 S HN 0.731 nan 8.310 nan 0.000 0.451 33 Y N 1.451 121.724 120.300 -0.045 0.000 2.715 33 Y HA 0.111 4.663 4.550 0.003 0.000 0.332 33 Y C 0.502 176.242 175.900 -0.266 0.000 1.213 33 Y CA -0.487 57.634 58.100 0.035 0.000 1.304 33 Y CB -0.184 38.373 38.460 0.162 0.000 1.041 33 Y HN 0.133 nan 8.280 nan 0.000 0.502 34 L N 2.375 123.321 121.223 -0.462 0.000 2.265 34 L HA 0.343 4.685 4.340 0.004 0.000 0.289 34 L C -0.551 175.891 176.870 -0.713 0.000 1.033 34 L CA 0.023 54.511 54.840 -0.587 0.000 0.814 34 L CB 0.107 41.742 42.059 -0.706 0.000 1.203 34 L HN 0.230 nan 8.230 nan 0.000 0.423 35 H N 3.148 122.103 119.070 -0.193 0.000 2.865 35 H HA 0.363 4.921 4.556 0.003 0.000 0.372 35 H C -1.536 173.603 175.328 -0.315 0.000 1.173 35 H CA -0.475 55.519 56.048 -0.089 0.000 1.147 35 H CB 1.704 31.472 29.762 0.011 0.000 1.805 35 H HN 0.519 nan 8.280 nan 0.000 0.553 36 W N 1.189 122.470 121.300 -0.031 0.000 2.739 36 W HA 0.411 5.072 4.660 0.003 0.000 0.331 36 W C -1.160 175.276 176.519 -0.139 0.000 1.049 36 W CA -0.572 56.788 57.345 0.025 0.000 1.234 36 W CB 0.924 30.440 29.460 0.093 0.000 1.404 36 W HN 0.362 nan 8.180 nan 0.000 0.477 37 Y N 1.668 122.178 120.300 0.351 0.000 2.446 37 Y HA 0.382 4.935 4.550 0.005 0.000 0.345 37 Y C 0.140 176.147 175.900 0.179 0.000 0.984 37 Y CA -1.460 56.796 58.100 0.260 0.000 1.058 37 Y CB 1.810 40.398 38.460 0.213 0.000 1.220 37 Y HN 0.255 nan 8.280 nan 0.000 0.455 38 Q N 3.654 123.550 119.800 0.161 0.000 2.307 38 Q HA 0.317 4.659 4.340 0.004 0.000 0.262 38 Q C -1.564 174.509 176.000 0.120 0.000 0.961 38 Q CA -0.680 54.994 55.803 -0.214 0.000 0.882 38 Q CB 1.988 30.182 28.738 -0.907 0.000 1.264 38 Q HN 0.923 nan 8.270 nan 0.000 0.446 39 Q N 3.830 123.766 119.800 0.225 0.000 2.310 39 Q HA 0.335 4.678 4.340 0.004 0.000 0.270 39 Q C -1.283 174.838 176.000 0.201 0.000 1.025 39 Q CA -0.465 55.491 55.803 0.256 0.000 0.772 39 Q CB 1.348 30.332 28.738 0.410 0.000 1.253 39 Q HN 0.485 nan 8.270 nan 0.000 0.450 40 K N 5.715 126.204 120.400 0.149 0.000 2.263 40 K HA 0.303 4.625 4.320 0.004 0.000 0.282 40 K C -2.309 174.356 176.600 0.108 0.000 1.089 40 K CA -1.728 54.634 56.287 0.125 0.000 0.907 40 K CB 0.844 33.411 32.500 0.113 0.000 1.148 40 K HN 0.455 nan 8.250 nan 0.000 0.470 41 P HA -0.217 nan 4.420 nan 0.000 0.259 41 P C 0.727 178.066 177.300 0.064 0.000 1.155 41 P CA 1.289 64.440 63.100 0.086 0.000 0.759 41 P CB 0.631 32.376 31.700 0.074 0.000 0.753 42 G N 2.148 110.980 108.800 0.053 0.000 2.397 42 G HA2 -0.230 3.732 3.960 0.004 0.000 0.211 42 G HA3 -0.230 3.732 3.960 0.004 0.000 0.211 42 G C 0.610 175.531 174.900 0.035 0.000 1.077 42 G CA 0.280 45.403 45.100 0.039 0.000 0.649 42 G HN 0.606 nan 8.290 nan 0.000 0.511 43 S N 0.266 115.994 115.700 0.046 0.000 2.477 43 S HA 0.685 5.157 4.470 0.004 0.000 0.261 43 S C 0.737 175.357 174.600 0.034 0.000 1.197 43 S CA 0.415 58.640 58.200 0.042 0.000 1.015 43 S CB 0.950 64.185 63.200 0.058 0.000 1.077 43 S HN 1.593 nan 8.310 nan 0.000 0.505 44 S N 0.737 116.457 115.700 0.032 0.000 2.593 44 S HA 0.644 5.116 4.470 0.004 0.000 0.297 44 S C -3.020 171.600 174.600 0.033 0.000 1.112 44 S CA -1.478 56.730 58.200 0.013 0.000 1.043 44 S CB 0.613 63.813 63.200 0.000 0.000 1.054 44 S HN 0.257 nan 8.310 nan 0.000 0.516 45 P HA 0.393 nan 4.420 nan 0.000 0.270 45 P C -0.967 176.391 177.300 0.096 0.000 1.227 45 P CA -0.198 62.920 63.100 0.031 0.000 0.788 45 P CB 0.277 31.920 31.700 -0.094 0.000 0.926 46 K N 1.079 121.595 120.400 0.193 0.000 2.588 46 K HA 0.381 4.703 4.320 0.004 0.000 0.250 46 K C -1.394 175.389 176.600 0.304 0.000 0.972 46 K CA -0.686 55.728 56.287 0.211 0.000 0.821 46 K CB 0.685 33.303 32.500 0.197 0.000 1.249 46 K HN 0.206 nan 8.250 nan 0.000 0.442 47 L N 4.135 125.502 121.223 0.241 0.000 2.506 47 L HA 0.139 4.481 4.340 0.004 0.000 0.281 47 L C 0.021 176.941 176.870 0.082 0.000 1.228 47 L CA 1.124 56.007 54.840 0.072 0.000 0.850 47 L CB 0.368 42.381 42.059 -0.076 0.000 1.110 47 L HN 0.917 nan 8.230 nan 0.000 0.496 48 W N 5.034 126.238 121.300 -0.161 0.000 3.728 48 W HA 0.330 4.994 4.660 0.006 0.000 0.210 48 W C -0.474 175.984 176.519 -0.101 0.000 1.105 48 W CA -0.030 57.208 57.345 -0.179 0.000 1.561 48 W CB 0.521 29.789 29.460 -0.320 0.000 0.718 48 W HN 0.305 nan 8.180 nan 0.000 0.847 49 I N 2.285 123.009 120.570 0.255 0.000 2.548 49 I HA 0.162 4.334 4.170 0.004 0.000 0.287 49 I C -1.109 175.228 176.117 0.367 0.000 1.103 49 I CA -1.090 60.381 61.300 0.286 0.000 1.049 49 I CB 1.601 39.769 38.000 0.279 0.000 1.232 49 I HN -0.188 nan 8.210 nan 0.000 0.429 50 Y N 3.744 124.155 120.300 0.185 0.000 2.468 50 Y HA 0.622 5.173 4.550 0.001 0.000 0.342 50 Y C 0.726 176.704 175.900 0.131 0.000 1.021 50 Y CA -1.788 56.519 58.100 0.345 0.000 1.079 50 Y CB 1.705 40.392 38.460 0.379 0.000 1.226 50 Y HN 0.656 nan 8.280 nan 0.000 0.460 51 S N 2.430 117.908 115.700 -0.371 0.000 3.682 51 S HA -0.296 4.176 4.470 0.004 0.000 0.354 51 S C 0.780 175.221 174.600 -0.265 0.000 1.034 51 S CA 1.562 59.511 58.200 -0.418 0.000 1.084 51 S CB -1.908 60.997 63.200 -0.492 0.000 0.903 51 S HN 1.543 nan 8.310 nan 0.000 0.470 52 T N -0.894 113.592 114.554 -0.113 0.000 12.724 52 T HA -0.364 3.988 4.350 0.004 0.000 0.418 52 T C 1.337 176.074 174.700 0.063 0.000 1.446 52 T CA 3.150 65.300 62.100 0.082 0.000 2.382 52 T CB -2.170 66.756 68.868 0.097 0.000 2.829 52 T HN 1.622 nan 8.240 nan 0.000 0.744 53 S N 1.883 117.559 115.700 -0.039 0.000 2.517 53 S HA 0.184 4.656 4.470 0.004 0.000 0.228 53 S C 0.721 175.301 174.600 -0.032 0.000 1.060 53 S CA -0.061 58.125 58.200 -0.023 0.000 0.937 53 S CB -0.064 63.121 63.200 -0.025 0.000 0.840 53 S HN 0.598 nan 8.310 nan 0.000 0.546 54 N N 2.965 121.588 118.700 -0.129 0.000 2.441 54 N HA 0.342 5.084 4.740 0.004 0.000 0.251 54 N C -0.478 175.086 175.510 0.090 0.000 1.242 54 N CA 0.055 53.079 53.050 -0.044 0.000 0.898 54 N CB 0.411 38.842 38.487 -0.093 0.000 1.100 54 N HN 0.419 nan 8.380 nan 0.000 0.443 55 L N -1.091 120.212 121.223 0.134 0.000 2.313 55 L HA 0.820 5.162 4.340 0.004 0.000 0.268 55 L C 0.526 177.419 176.870 0.038 0.000 1.010 55 L CA -1.534 53.355 54.840 0.083 0.000 0.814 55 L CB -0.048 42.014 42.059 0.004 0.000 1.304 55 L HN 0.472 nan 8.230 nan 0.000 0.441 56 A N 0.280 123.025 122.820 -0.126 0.000 2.429 56 A HA 0.336 4.658 4.320 0.004 0.000 0.242 56 A C 1.514 178.980 177.584 -0.196 0.000 1.088 56 A CA 0.567 52.487 52.037 -0.195 0.000 0.784 56 A CB -0.123 18.682 19.000 -0.325 0.000 1.038 56 A HN 0.949 nan 8.150 nan 0.000 0.501 57 S N 0.432 116.032 115.700 -0.166 0.000 2.382 57 S HA -0.072 4.400 4.470 0.004 0.000 0.228 57 S C 1.496 176.000 174.600 -0.159 0.000 1.027 57 S CA 1.693 59.816 58.200 -0.129 0.000 0.991 57 S CB -0.454 62.683 63.200 -0.105 0.000 0.823 57 S HN 1.228 nan 8.310 nan 0.000 0.469 58 G N 1.000 109.662 108.800 -0.229 0.000 3.562 58 G HA2 0.441 4.403 3.960 0.004 0.000 0.279 58 G HA3 0.441 4.403 3.960 0.004 0.000 0.279 58 G C -0.515 174.144 174.900 -0.402 0.000 1.314 58 G CA -0.197 44.754 45.100 -0.247 0.000 1.189 58 G HN 0.320 nan 8.290 nan 0.000 0.562 59 V N 2.005 121.682 119.914 -0.397 0.000 2.495 59 V HA 0.398 4.520 4.120 0.004 0.000 0.298 59 V C -1.930 174.107 176.094 -0.095 0.000 1.031 59 V CA -1.776 60.238 62.300 -0.477 0.000 0.871 59 V CB 2.615 34.001 31.823 -0.728 0.000 0.988 59 V HN 0.214 nan 8.190 nan 0.000 0.432 60 P HA 0.170 nan 4.420 nan 0.000 0.276 60 P C 0.553 178.009 177.300 0.261 0.000 1.243 60 P CA -0.152 63.069 63.100 0.202 0.000 0.768 60 P CB 1.488 33.359 31.700 0.285 0.000 0.856 61 A N 4.686 127.597 122.820 0.152 0.000 2.204 61 A HA -0.235 4.087 4.320 0.004 0.000 0.220 61 A C 2.129 179.800 177.584 0.146 0.000 1.165 61 A CA 1.574 53.692 52.037 0.135 0.000 0.671 61 A CB -0.974 18.072 19.000 0.077 0.000 0.792 61 A HN 0.717 nan 8.150 nan 0.000 0.473 62 R N -1.719 118.870 120.500 0.148 0.000 2.200 62 R HA -0.032 4.310 4.340 0.004 0.000 0.234 62 R C -0.074 176.199 176.300 -0.045 0.000 1.127 62 R CA 0.666 56.778 56.100 0.020 0.000 0.989 62 R CB -0.500 29.767 30.300 -0.056 0.000 0.869 62 R HN 0.334 nan 8.270 nan 0.000 0.459 63 F N 1.460 121.477 119.950 0.112 0.000 2.380 63 F HA 0.284 4.813 4.527 0.003 0.000 0.325 63 F C 0.540 176.369 175.800 0.050 0.000 1.136 63 F CA 0.166 58.230 58.000 0.107 0.000 1.171 63 F CB 1.497 40.635 39.000 0.229 0.000 1.230 63 F HN 0.145 nan 8.300 nan 0.000 0.554 64 S N 0.063 115.888 115.700 0.209 0.000 2.542 64 S HA 0.723 5.196 4.470 0.004 0.000 0.276 64 S C -0.896 173.716 174.600 0.020 0.000 1.148 64 S CA -0.883 57.370 58.200 0.089 0.000 0.886 64 S CB 1.197 64.416 63.200 0.033 0.000 1.109 64 S HN 0.991 nan 8.310 nan 0.000 0.458 65 G N 0.154 108.955 108.800 0.003 0.000 2.452 65 G HA2 0.655 4.617 3.960 0.004 0.000 0.324 65 G HA3 0.655 4.617 3.960 0.004 0.000 0.324 65 G C -1.057 173.863 174.900 0.033 0.000 1.214 65 G CA -0.744 44.333 45.100 -0.038 0.000 0.947 65 G HN 1.046 nan 8.290 nan 0.000 0.478 66 S N 0.566 116.300 115.700 0.057 0.000 2.733 66 S HA 0.853 5.325 4.470 0.004 0.000 0.294 66 S C -0.008 174.656 174.600 0.108 0.000 1.149 66 S CA 0.112 58.351 58.200 0.065 0.000 1.034 66 S CB 0.958 64.166 63.200 0.015 0.000 1.015 66 S HN 1.642 nan 8.310 nan 0.000 0.486 67 G N 1.750 110.599 108.800 0.081 0.000 2.559 67 G HA2 0.735 4.698 3.960 0.004 0.000 0.291 67 G HA3 0.735 4.698 3.960 0.004 0.000 0.291 67 G C -1.193 173.504 174.900 -0.338 0.000 1.424 67 G CA -0.092 44.907 45.100 -0.167 0.000 0.786 67 G HN 1.765 nan 8.290 nan 0.000 0.485 68 S N -1.821 113.342 115.700 -0.895 0.000 2.714 68 S HA 0.620 5.092 4.470 0.004 0.000 0.297 68 S C 0.758 175.094 174.600 -0.441 0.000 0.993 68 S CA 0.432 58.373 58.200 -0.433 0.000 0.844 68 S CB 0.932 64.025 63.200 -0.178 0.000 1.043 68 S HN 2.839 nan 8.310 nan 0.000 0.457 69 G N 2.579 111.296 108.800 -0.137 0.000 3.099 69 G HA2 -0.394 3.568 3.960 0.004 0.000 0.331 69 G HA3 -0.394 3.568 3.960 0.004 0.000 0.331 69 G C 1.062 175.961 174.900 -0.001 0.000 1.216 69 G CA 1.843 46.915 45.100 -0.047 0.000 0.977 69 G HN 2.388 nan 8.290 nan 0.000 0.600 70 T N -2.785 111.723 114.554 -0.077 0.000 3.023 70 T HA 0.610 4.963 4.350 0.004 0.000 0.253 70 T C 0.705 175.409 174.700 0.006 0.000 1.038 70 T CA 1.377 63.485 62.100 0.014 0.000 0.962 70 T CB 0.635 69.505 68.868 0.004 0.000 1.018 70 T HN 1.440 nan 8.240 nan 0.000 0.521 71 S N 0.091 115.646 115.700 -0.241 0.000 2.549 71 S HA 0.739 5.211 4.470 0.004 0.000 0.280 71 S C -2.195 172.139 174.600 -0.443 0.000 1.109 71 S CA -0.708 57.410 58.200 -0.137 0.000 0.905 71 S CB 1.098 64.264 63.200 -0.056 0.000 1.081 71 S HN 0.339 nan 8.310 nan 0.000 0.477 72 Y N 0.861 121.263 120.300 0.171 0.000 2.544 72 Y HA 0.586 5.138 4.550 0.003 0.000 0.342 72 Y C 0.144 176.276 175.900 0.388 0.000 1.062 72 Y CA -0.863 57.400 58.100 0.271 0.000 1.023 72 Y CB 1.923 40.589 38.460 0.344 0.000 1.308 72 Y HN 0.697 nan 8.280 nan 0.000 0.457 73 S N 1.165 117.077 115.700 0.353 0.000 2.638 73 S HA 0.673 5.145 4.470 0.004 0.000 0.302 73 S C -0.729 173.645 174.600 -0.377 0.000 1.096 73 S CA -0.846 57.394 58.200 0.067 0.000 0.953 73 S CB 1.863 65.072 63.200 0.015 0.000 1.107 73 S HN 0.866 nan 8.310 nan 0.000 0.503 74 L N 1.181 122.050 121.223 -0.590 0.000 2.857 74 L HA 0.317 4.660 4.340 0.004 0.000 0.249 74 L C -0.033 176.714 176.870 -0.204 0.000 1.172 74 L CA -0.172 54.257 54.840 -0.684 0.000 0.980 74 L CB -0.292 41.245 42.059 -0.869 0.000 1.299 74 L HN 0.916 nan 8.230 nan 0.000 0.535 75 T N 1.147 115.608 114.554 -0.155 0.000 2.770 75 T HA -0.142 4.211 4.350 0.004 0.000 0.287 75 T C 0.586 175.212 174.700 -0.123 0.000 1.025 75 T CA 1.119 63.154 62.100 -0.109 0.000 1.143 75 T CB 0.468 69.287 68.868 -0.081 0.000 1.077 75 T HN 0.244 nan 8.240 nan 0.000 0.476 76 I N 0.478 120.932 120.570 -0.194 0.000 4.565 76 I HA 0.433 4.605 4.170 0.004 0.000 0.195 76 I C 1.266 177.253 176.117 -0.217 0.000 0.882 76 I CA -0.507 60.594 61.300 -0.332 0.000 1.698 76 I CB 1.063 38.767 38.000 -0.494 0.000 1.208 76 I HN 0.753 nan 8.210 nan 0.000 0.380 77 S N -0.926 114.642 115.700 -0.219 0.000 2.302 77 S HA 0.151 4.623 4.470 0.004 0.000 0.258 77 S C -0.015 174.513 174.600 -0.121 0.000 0.957 77 S CA 0.324 58.442 58.200 -0.137 0.000 1.330 77 S CB 0.182 63.316 63.200 -0.109 0.000 0.982 77 S HN 0.769 nan 8.310 nan 0.000 0.459 78 S N 0.927 116.537 115.700 -0.150 0.000 2.535 78 S HA 0.688 5.160 4.470 0.004 0.000 0.272 78 S C -0.735 173.793 174.600 -0.119 0.000 1.149 78 S CA -0.750 57.386 58.200 -0.107 0.000 0.888 78 S CB 1.493 64.651 63.200 -0.069 0.000 1.110 78 S HN 0.531 nan 8.310 nan 0.000 0.463 79 M N 1.487 121.036 119.600 -0.084 0.000 2.310 79 M HA 0.631 5.113 4.480 0.004 0.000 0.241 79 M C -0.482 175.808 176.300 -0.017 0.000 1.162 79 M CA -0.082 55.180 55.300 -0.063 0.000 0.958 79 M CB 1.013 33.576 32.600 -0.063 0.000 1.348 79 M HN 0.923 nan 8.290 nan 0.000 0.541 80 E N -0.970 119.237 120.200 0.010 0.000 2.049 80 E HA 0.374 4.726 4.350 0.004 0.000 0.196 80 E C -0.440 176.181 176.600 0.035 0.000 1.255 80 E CA -0.021 56.399 56.400 0.033 0.000 0.906 80 E CB 0.640 30.381 29.700 0.069 0.000 1.970 80 E HN 0.652 nan 8.360 nan 0.000 0.509 81 A N 0.282 123.132 122.820 0.050 0.000 2.252 81 A HA 0.023 4.345 4.320 0.004 0.000 0.213 81 A C 1.511 179.135 177.584 0.066 0.000 1.188 81 A CA 0.982 53.047 52.037 0.047 0.000 0.863 81 A CB -0.195 18.831 19.000 0.043 0.000 0.893 81 A HN 0.483 nan 8.150 nan 0.000 0.495 82 E N 0.306 120.561 120.200 0.092 0.000 2.057 82 E HA -0.143 4.209 4.350 0.004 0.000 0.190 82 E C 0.668 177.349 176.600 0.135 0.000 0.969 82 E CA 1.037 57.513 56.400 0.127 0.000 0.812 82 E CB -0.676 29.126 29.700 0.171 0.000 0.777 82 E HN 0.274 nan 8.360 nan 0.000 0.455 83 D N 2.021 122.508 120.400 0.145 0.000 2.362 83 D HA -0.102 4.541 4.640 0.004 0.000 0.215 83 D C 0.423 176.772 176.300 0.080 0.000 0.978 83 D CA 1.240 55.332 54.000 0.154 0.000 0.921 83 D CB -0.237 40.629 40.800 0.111 0.000 0.895 83 D HN 0.361 nan 8.370 nan 0.000 0.494 84 A N 0.192 123.047 122.820 0.057 0.000 2.993 84 A HA 0.481 4.803 4.320 0.004 0.000 0.281 84 A C 0.242 177.870 177.584 0.075 0.000 1.847 84 A CA 0.358 52.413 52.037 0.029 0.000 1.470 84 A CB -0.722 18.295 19.000 0.028 0.000 1.028 84 A HN 0.171 nan 8.150 nan 0.000 0.604 85 A N 1.209 124.100 122.820 0.118 0.000 2.556 85 A HA 0.737 5.059 4.320 0.004 0.000 0.294 85 A C 0.001 177.741 177.584 0.260 0.000 1.091 85 A CA -0.541 51.626 52.037 0.217 0.000 0.704 85 A CB 0.746 19.911 19.000 0.275 0.000 1.300 85 A HN 0.438 nan 8.150 nan 0.000 0.406 86 T N 2.438 117.120 114.554 0.213 0.000 2.738 86 T HA 0.393 4.745 4.350 0.004 0.000 0.294 86 T C -0.949 173.863 174.700 0.186 0.000 0.914 86 T CA 0.593 62.745 62.100 0.087 0.000 1.052 86 T CB -0.714 68.132 68.868 -0.037 0.000 0.897 86 T HN 0.305 nan 8.240 nan 0.000 0.522 87 Y N 2.842 123.066 120.300 -0.127 0.000 2.336 87 Y HA 0.392 4.945 4.550 0.004 0.000 0.335 87 Y C 0.103 176.026 175.900 0.038 0.000 1.046 87 Y CA -1.817 56.311 58.100 0.046 0.000 1.198 87 Y CB 0.212 38.722 38.460 0.084 0.000 1.182 87 Y HN 0.546 nan 8.280 nan 0.000 0.502 88 Y N 1.367 121.912 120.300 0.409 0.000 2.487 88 Y HA 0.572 5.124 4.550 0.003 0.000 0.337 88 Y C -0.075 175.987 175.900 0.269 0.000 1.076 88 Y CA -1.162 57.144 58.100 0.342 0.000 1.115 88 Y CB 1.660 40.332 38.460 0.353 0.000 1.235 88 Y HN 0.648 nan 8.280 nan 0.000 0.468 89 c N 1.923 120.609 118.600 0.143 0.000 2.381 89 c HA 0.625 5.198 4.570 0.004 0.000 0.328 89 c C -0.839 173.094 174.090 -0.261 0.000 1.190 89 c CA -0.552 55.550 56.329 -0.377 0.000 1.369 89 c CB -0.233 41.592 42.510 -1.141 0.000 2.029 89 c HN 0.971 nan 8.230 nan 0.000 0.448 90 H N 2.721 121.528 119.070 -0.438 0.000 2.573 90 H HA 0.853 5.411 4.556 0.003 0.000 0.351 90 H C -0.835 174.320 175.328 -0.288 0.000 1.163 90 H CA -0.210 55.498 56.048 -0.566 0.000 1.205 90 H CB 2.070 31.000 29.762 -1.388 0.000 1.605 90 H HN 0.866 nan 8.280 nan 0.000 0.525 91 Q N 1.817 121.234 119.800 -0.638 0.000 2.587 91 Q HA 0.505 4.847 4.340 0.004 0.000 0.293 91 Q C -1.919 173.956 176.000 -0.209 0.000 1.083 91 Q CA -1.140 54.380 55.803 -0.472 0.000 0.792 91 Q CB 2.013 30.606 28.738 -0.242 0.000 1.484 91 Q HN 0.508 nan 8.270 nan 0.000 0.446 92 F N 1.729 121.580 119.950 -0.166 0.000 3.094 92 F HA 0.399 4.928 4.527 0.003 0.000 0.385 92 F C -1.025 174.802 175.800 0.045 0.000 1.231 92 F CA -0.518 57.436 58.000 -0.076 0.000 1.207 92 F CB 0.777 39.665 39.000 -0.186 0.000 1.703 92 F HN 0.863 nan 8.300 nan 0.000 0.610 93 H N 4.247 123.103 119.070 -0.357 0.000 2.587 93 H HA 0.377 4.935 4.556 0.004 0.000 0.312 93 H C 1.458 176.504 175.328 -0.470 0.000 1.314 93 H CA 0.874 56.690 56.048 -0.387 0.000 1.962 93 H CB 0.623 30.292 29.762 -0.155 0.000 1.536 93 H HN 0.473 nan 8.280 nan 0.000 0.619 94 R N 0.357 120.932 120.500 0.124 0.000 2.061 94 R HA 0.039 4.381 4.340 0.004 0.000 0.230 94 R C 0.889 177.242 176.300 0.089 0.000 1.140 94 R CA 0.999 57.148 56.100 0.082 0.000 0.940 94 R CB -0.066 30.302 30.300 0.114 0.000 0.839 94 R HN 0.221 nan 8.270 nan 0.000 0.429 95 S N -0.777 115.023 115.700 0.167 0.000 3.255 95 S HA 0.477 4.950 4.470 0.004 0.000 0.305 95 S C -0.835 173.995 174.600 0.383 0.000 1.067 95 S CA -0.741 57.631 58.200 0.287 0.000 0.966 95 S CB 0.975 64.276 63.200 0.168 0.000 1.366 95 S HN -0.035 nan 8.310 nan 0.000 0.717 96 L N 2.383 123.771 121.223 0.275 0.000 2.325 96 L HA 0.713 5.055 4.340 0.004 0.000 0.278 96 L C 0.044 177.064 176.870 0.251 0.000 1.023 96 L CA -0.130 54.875 54.840 0.275 0.000 0.811 96 L CB 1.033 43.230 42.059 0.229 0.000 1.249 96 L HN 1.011 nan 8.230 nan 0.000 0.431 97 T N -1.295 113.423 114.554 0.274 0.000 2.792 97 T HA 0.736 5.088 4.350 0.004 0.000 0.303 97 T C -0.823 174.096 174.700 0.365 0.000 1.310 97 T CA -0.568 61.707 62.100 0.292 0.000 1.007 97 T CB 2.074 71.035 68.868 0.154 0.000 1.335 97 T HN 0.110 nan 8.240 nan 0.000 0.504 98 F N -0.708 119.295 119.950 0.088 0.000 2.764 98 F HA 0.860 5.389 4.527 0.004 0.000 0.347 98 F C 0.867 176.732 175.800 0.107 0.000 1.151 98 F CA -0.490 57.576 58.000 0.110 0.000 1.021 98 F CB 1.805 40.837 39.000 0.053 0.000 1.438 98 F HN 1.091 nan 8.300 nan 0.000 0.516 99 G N -0.622 108.380 108.800 0.336 0.000 2.597 99 G HA2 0.437 4.399 3.960 0.004 0.000 0.317 99 G HA3 0.437 4.399 3.960 0.004 0.000 0.317 99 G C 0.297 175.352 174.900 0.257 0.000 1.230 99 G CA -0.054 45.181 45.100 0.224 0.000 0.996 99 G HN 0.693 nan 8.290 nan 0.000 0.490 100 S N -1.143 114.649 115.700 0.154 0.000 2.399 100 S HA 0.293 4.766 4.470 0.004 0.000 0.231 100 S C 1.371 176.003 174.600 0.052 0.000 1.022 100 S CA 0.933 59.202 58.200 0.115 0.000 0.983 100 S CB -0.464 62.779 63.200 0.072 0.000 0.803 100 S HN 2.490 nan 8.310 nan 0.000 0.480 101 G N 0.573 109.371 108.800 -0.004 0.000 3.383 101 G HA2 -0.082 3.880 3.960 0.004 0.000 0.685 101 G HA3 -0.082 3.880 3.960 0.004 0.000 0.685 101 G C -0.359 174.475 174.900 -0.112 0.000 1.104 101 G CA -0.449 44.505 45.100 -0.242 0.000 0.957 101 G HN 0.323 nan 8.290 nan 0.000 0.461 102 T N 3.394 117.940 114.554 -0.013 0.000 3.859 102 T HA 0.165 4.517 4.350 0.004 0.000 0.251 102 T C 1.090 175.751 174.700 -0.065 0.000 1.079 102 T CA 0.508 62.610 62.100 0.002 0.000 1.151 102 T CB 0.008 68.918 68.868 0.070 0.000 1.173 102 T HN 0.687 nan 8.240 nan 0.000 0.885 103 K N 2.593 122.946 120.400 -0.078 0.000 2.489 103 K HA 0.126 4.449 4.320 0.004 0.000 0.278 103 K C -0.288 176.256 176.600 -0.093 0.000 1.000 103 K CA -0.387 55.853 56.287 -0.078 0.000 1.012 103 K CB 0.252 32.721 32.500 -0.051 0.000 0.903 103 K HN 0.243 nan 8.250 nan 0.000 0.485 104 L N 3.890 125.046 121.223 -0.112 0.000 2.325 104 L HA 0.363 4.706 4.340 0.004 0.000 0.278 104 L C -0.436 176.392 176.870 -0.070 0.000 1.023 104 L CA 0.039 54.800 54.840 -0.132 0.000 0.811 104 L CB 1.529 43.451 42.059 -0.229 0.000 1.249 104 L HN 0.737 nan 8.230 nan 0.000 0.431 105 E N 0.000 120.165 120.200 -0.059 0.000 2.725 105 E HA 0.000 4.352 4.350 0.004 0.000 0.291 105 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 105 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440