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 1b0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 2.394 122.990 120.570 0.045 0.000 2.769 2 I HA 0.073 4.242 4.170 -0.001 0.000 0.285 2 I C 0.078 176.226 176.117 0.051 0.000 1.173 2 I CA 0.627 61.955 61.300 0.046 0.000 1.389 2 I CB 0.308 38.336 38.000 0.046 0.000 1.404 2 I HN 0.210 nan 8.210 nan 0.000 0.544 3 Q N 6.324 126.154 119.800 0.049 0.000 2.256 3 Q HA 0.451 4.790 4.340 -0.001 0.000 0.254 3 Q C -0.769 175.266 176.000 0.058 0.000 0.916 3 Q CA -0.239 55.597 55.803 0.055 0.000 0.932 3 Q CB 1.206 29.975 28.738 0.051 0.000 1.207 3 Q HN 0.419 nan 8.270 nan 0.000 0.426 4 M N 2.231 121.870 119.600 0.066 0.000 2.227 4 M HA 0.380 4.859 4.480 -0.001 0.000 0.335 4 M C -0.893 175.458 176.300 0.085 0.000 1.053 4 M CA -0.371 54.967 55.300 0.063 0.000 0.973 4 M CB 1.452 34.077 32.600 0.042 0.000 1.623 4 M HN 0.449 nan 8.290 nan 0.000 0.434 5 T N 3.192 117.800 114.554 0.090 0.000 2.809 5 T HA 0.459 4.808 4.350 -0.001 0.000 0.296 5 T C -0.276 174.499 174.700 0.123 0.000 1.015 5 T CA -0.526 61.633 62.100 0.099 0.000 0.954 5 T CB 1.268 70.188 68.868 0.087 0.000 0.950 5 T HN 0.625 nan 8.240 nan 0.000 0.450 6 Q N 2.405 122.287 119.800 0.136 0.000 2.309 6 Q HA 0.720 5.059 4.340 -0.001 0.000 0.264 6 Q C -1.043 175.046 176.000 0.148 0.000 1.008 6 Q CA -0.609 55.298 55.803 0.173 0.000 0.853 6 Q CB 1.463 30.319 28.738 0.197 0.000 1.314 6 Q HN 0.590 nan 8.270 nan 0.000 0.448 7 S N 3.533 119.327 115.700 0.157 0.000 2.536 7 S HA 0.665 5.135 4.470 -0.001 0.000 0.271 7 S C -2.779 171.890 174.600 0.115 0.000 1.134 7 S CA -1.281 56.989 58.200 0.116 0.000 0.897 7 S CB 1.614 64.871 63.200 0.095 0.000 1.094 7 S HN 0.593 nan 8.310 nan 0.000 0.473 8 P HA 0.428 nan 4.420 nan 0.000 0.289 8 P C 0.117 177.460 177.300 0.072 0.000 1.299 8 P CA -0.417 62.725 63.100 0.070 0.000 0.766 8 P CB 0.514 32.246 31.700 0.054 0.000 1.226 9 S N -1.690 114.045 115.700 0.058 0.000 2.427 9 S HA 0.097 4.566 4.470 -0.001 0.000 0.224 9 S C 0.655 175.281 174.600 0.044 0.000 1.047 9 S CA 0.559 58.789 58.200 0.051 0.000 0.953 9 S CB -0.259 62.969 63.200 0.047 0.000 0.824 9 S HN 0.678 nan 8.310 nan 0.000 0.502 10 S N 0.936 116.662 115.700 0.044 0.000 2.579 10 S HA 0.801 5.271 4.470 -0.001 0.000 0.272 10 S C -1.121 173.505 174.600 0.043 0.000 1.141 10 S CA -1.028 57.199 58.200 0.045 0.000 0.843 10 S CB 1.981 65.204 63.200 0.038 0.000 1.122 10 S HN 0.441 nan 8.310 nan 0.000 0.468 11 L N -1.365 119.886 121.223 0.046 0.000 2.775 11 L HA 0.888 5.227 4.340 -0.001 0.000 0.263 11 L C -1.761 175.132 176.870 0.037 0.000 1.017 11 L CA -0.703 54.159 54.840 0.037 0.000 0.891 11 L CB 1.490 43.568 42.059 0.032 0.000 1.482 11 L HN 0.720 nan 8.230 nan 0.000 0.410 12 S N 0.652 116.367 115.700 0.026 0.000 2.538 12 S HA 0.988 5.457 4.470 -0.001 0.000 0.288 12 S C -0.471 174.137 174.600 0.013 0.000 1.108 12 S CA -0.120 58.094 58.200 0.024 0.000 0.971 12 S CB 1.803 65.016 63.200 0.021 0.000 1.041 12 S HN 1.094 nan 8.310 nan 0.000 0.483 13 A N 1.720 124.547 122.820 0.011 0.000 2.583 13 A HA 0.893 5.212 4.320 -0.001 0.000 0.289 13 A C -0.665 176.918 177.584 -0.001 0.000 1.151 13 A CA -0.735 51.301 52.037 -0.001 0.000 0.695 13 A CB 1.182 20.175 19.000 -0.012 0.000 1.290 13 A HN 0.609 nan 8.150 nan 0.000 0.419 14 S N -0.294 115.401 115.700 -0.009 0.000 2.654 14 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 14 S C 0.327 174.918 174.600 -0.015 0.000 1.180 14 S CA -0.067 58.127 58.200 -0.009 0.000 1.021 14 S CB 1.492 64.685 63.200 -0.012 0.000 1.018 14 S HN 1.802 nan 8.310 nan 0.000 0.532 15 V N 0.884 120.790 119.914 -0.012 0.000 2.599 15 V HA 0.553 4.673 4.120 -0.001 0.000 0.300 15 V C 1.070 177.145 176.094 -0.031 0.000 1.034 15 V CA 0.917 63.206 62.300 -0.019 0.000 1.115 15 V CB -0.259 31.557 31.823 -0.012 0.000 0.934 15 V HN 1.323 nan 8.190 nan 0.000 0.485 16 G N 3.243 112.014 108.800 -0.048 0.000 2.259 16 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 16 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 16 G C 0.005 174.866 174.900 -0.065 0.000 1.001 16 G CA 0.134 45.200 45.100 -0.057 0.000 0.627 16 G HN 0.870 nan 8.290 nan 0.000 0.501 17 D N 0.751 121.117 120.400 -0.058 0.000 2.382 17 D HA 0.427 5.066 4.640 -0.001 0.000 0.240 17 D C 0.892 177.140 176.300 -0.085 0.000 1.146 17 D CA -0.045 53.918 54.000 -0.061 0.000 0.897 17 D CB 0.881 41.654 40.800 -0.045 0.000 1.197 17 D HN 0.496 nan 8.370 nan 0.000 0.432 18 R N 0.516 120.964 120.500 -0.087 0.000 2.441 18 R HA 0.442 4.782 4.340 -0.001 0.000 0.284 18 R C -1.200 175.035 176.300 -0.109 0.000 1.070 18 R CA -0.420 55.612 56.100 -0.113 0.000 1.047 18 R CB 0.639 30.877 30.300 -0.104 0.000 1.016 18 R HN 0.144 nan 8.270 nan 0.000 0.477 19 V N 2.977 122.804 119.914 -0.146 0.000 2.638 19 V HA 0.389 4.509 4.120 -0.001 0.000 0.306 19 V C -0.622 175.370 176.094 -0.170 0.000 1.052 19 V CA -0.622 61.598 62.300 -0.133 0.000 0.885 19 V CB 2.278 34.023 31.823 -0.130 0.000 0.999 19 V HN 0.862 nan 8.190 nan 0.000 0.424 20 T N 5.892 120.378 114.554 -0.113 0.000 2.848 20 T HA 0.751 5.100 4.350 -0.001 0.000 0.285 20 T C -0.808 173.865 174.700 -0.045 0.000 0.995 20 T CA -0.183 61.852 62.100 -0.108 0.000 0.970 20 T CB 0.935 69.755 68.868 -0.080 0.000 0.976 20 T HN 0.424 nan 8.240 nan 0.000 0.441 21 I N 2.861 123.412 120.570 -0.032 0.000 2.730 21 I HA 0.570 4.739 4.170 -0.001 0.000 0.298 21 I C 0.039 176.223 176.117 0.112 0.000 1.089 21 I CA -0.930 60.401 61.300 0.051 0.000 1.041 21 I CB 2.705 40.745 38.000 0.068 0.000 1.235 21 I HN 0.631 nan 8.210 nan 0.000 0.423 22 T N 0.518 115.205 114.554 0.222 0.000 2.906 22 T HA 0.653 5.002 4.350 -0.001 0.000 0.295 22 T C -0.973 173.970 174.700 0.404 0.000 1.061 22 T CA -0.688 61.597 62.100 0.308 0.000 1.000 22 T CB 1.756 70.735 68.868 0.185 0.000 1.103 22 T HN 0.576 nan 8.240 nan 0.000 0.486 23 c N 1.521 120.385 118.600 0.440 0.000 2.547 23 c HA 0.692 5.261 4.570 -0.001 0.000 0.313 23 c C -0.720 173.527 174.090 0.262 0.000 1.191 23 c CA -0.538 55.970 56.329 0.298 0.000 1.474 23 c CB 1.610 44.208 42.510 0.148 0.000 2.081 23 c HN 0.998 nan 8.230 nan 0.000 0.476 24 Q N 1.812 121.720 119.800 0.180 0.000 2.337 24 Q HA 0.697 5.036 4.340 -0.001 0.000 0.270 24 Q C -0.683 175.393 176.000 0.127 0.000 1.043 24 Q CA -0.220 55.677 55.803 0.157 0.000 0.794 24 Q CB 2.174 30.979 28.738 0.110 0.000 1.281 24 Q HN 0.853 nan 8.270 nan 0.000 0.446 25 A N 0.981 123.884 122.820 0.139 0.000 2.303 25 A HA 0.431 4.750 4.320 -0.001 0.000 0.317 25 A C 0.732 178.362 177.584 0.077 0.000 1.149 25 A CA -0.527 51.570 52.037 0.099 0.000 0.822 25 A CB 0.729 19.797 19.000 0.114 0.000 1.131 25 A HN 0.854 nan 8.150 nan 0.000 0.493 26 S N 0.259 115.995 115.700 0.060 0.000 2.603 26 S HA 0.119 4.589 4.470 -0.001 0.000 0.229 26 S C 0.424 175.051 174.600 0.045 0.000 0.972 26 S CA 0.692 58.922 58.200 0.049 0.000 0.935 26 S CB -0.533 62.693 63.200 0.044 0.000 0.769 26 S HN 0.985 nan 8.310 nan 0.000 0.536 27 Q N 0.117 119.948 119.800 0.051 0.000 2.527 27 Q HA 0.271 4.610 4.340 -0.001 0.000 0.280 27 Q C -2.220 173.814 176.000 0.057 0.000 0.977 27 Q CA -0.832 54.998 55.803 0.046 0.000 0.837 27 Q CB 0.723 29.484 28.738 0.039 0.000 1.454 27 Q HN 0.027 nan 8.270 nan 0.000 0.387 28 D N 2.768 123.196 120.400 0.047 0.000 2.426 28 D HA 0.017 4.656 4.640 -0.001 0.000 0.261 28 D C 0.747 177.080 176.300 0.056 0.000 1.245 28 D CA 0.244 54.275 54.000 0.051 0.000 0.917 28 D CB 0.372 41.188 40.800 0.026 0.000 1.123 28 D HN 0.552 nan 8.370 nan 0.000 0.508 29 I N -0.078 120.540 120.570 0.081 0.000 3.861 29 I HA 0.173 4.342 4.170 -0.001 0.000 0.329 29 I C 0.236 176.337 176.117 -0.027 0.000 1.321 29 I CA -0.607 60.718 61.300 0.042 0.000 1.126 29 I CB -0.332 37.665 38.000 -0.005 0.000 1.018 29 I HN 0.171 nan 8.210 nan 0.000 0.407 30 S N 2.258 117.926 115.700 -0.054 0.000 3.581 30 S HA -0.237 4.232 4.470 -0.001 0.000 0.354 30 S C 0.325 174.658 174.600 -0.445 0.000 1.059 30 S CA 1.110 59.173 58.200 -0.229 0.000 1.060 30 S CB -1.614 61.410 63.200 -0.292 0.000 0.908 30 S HN 0.894 nan 8.310 nan 0.000 0.475 31 D N -2.434 117.879 120.400 -0.146 0.000 3.046 31 D HA -0.191 4.448 4.640 -0.001 0.000 0.210 31 D C -0.238 175.856 176.300 -0.344 0.000 1.124 31 D CA 1.366 55.287 54.000 -0.133 0.000 0.986 31 D CB -1.585 39.167 40.800 -0.081 0.000 1.118 31 D HN 0.732 nan 8.370 nan 0.000 0.416 32 Y N 0.430 120.516 120.300 -0.356 0.000 2.734 32 Y HA 0.435 4.985 4.550 -0.001 0.000 0.353 32 Y C 0.730 176.273 175.900 -0.595 0.000 1.244 32 Y CA -0.266 57.375 58.100 -0.766 0.000 1.950 32 Y CB -0.191 37.636 38.460 -1.055 0.000 2.028 32 Y HN 0.136 nan 8.280 nan 0.000 0.421 33 L N 2.833 123.943 121.223 -0.189 0.000 2.386 33 L HA 0.674 5.013 4.340 -0.001 0.000 0.271 33 L C -1.324 175.440 176.870 -0.176 0.000 0.993 33 L CA -0.782 53.874 54.840 -0.307 0.000 0.819 33 L CB 1.668 43.260 42.059 -0.779 0.000 1.294 33 L HN 0.209 nan 8.230 nan 0.000 0.414 34 I N 3.123 123.476 120.570 -0.361 0.000 2.646 34 I HA 0.500 4.669 4.170 -0.001 0.000 0.299 34 I C -1.871 173.813 176.117 -0.721 0.000 1.036 34 I CA -0.723 60.305 61.300 -0.453 0.000 1.074 34 I CB 2.074 39.739 38.000 -0.559 0.000 1.258 34 I HN 0.770 nan 8.210 nan 0.000 0.430 35 W N 6.119 127.162 121.300 -0.428 0.000 2.529 35 W HA 0.552 5.211 4.660 -0.001 0.000 0.321 35 W C -1.163 175.083 176.519 -0.454 0.000 1.047 35 W CA -0.269 56.825 57.345 -0.418 0.000 1.216 35 W CB 1.345 30.526 29.460 -0.465 0.000 1.357 35 W HN 0.307 nan 8.180 nan 0.000 0.489 36 Y N 1.133 121.496 120.300 0.105 0.000 2.549 36 Y HA 0.419 4.968 4.550 -0.002 0.000 0.339 36 Y C -0.009 175.900 175.900 0.014 0.000 1.053 36 Y CA -1.368 56.777 58.100 0.074 0.000 1.105 36 Y CB 1.937 40.481 38.460 0.140 0.000 1.258 36 Y HN 0.281 nan 8.280 nan 0.000 0.478 37 Q N 2.178 122.028 119.800 0.085 0.000 2.330 37 Q HA 0.341 4.680 4.340 -0.001 0.000 0.269 37 Q C -1.595 174.333 176.000 -0.119 0.000 1.022 37 Q CA -0.820 54.806 55.803 -0.294 0.000 0.796 37 Q CB 1.747 30.306 28.738 -0.298 0.000 1.271 37 Q HN 0.798 nan 8.270 nan 0.000 0.450 38 Q N 4.087 123.795 119.800 -0.153 0.000 2.464 38 Q HA 0.308 4.647 4.340 -0.001 0.000 0.256 38 Q C -1.200 174.763 176.000 -0.063 0.000 1.020 38 Q CA -0.386 55.398 55.803 -0.032 0.000 0.716 38 Q CB 1.125 29.925 28.738 0.103 0.000 1.230 38 Q HN 0.516 nan 8.270 nan 0.000 0.494 39 K N 1.538 121.908 120.400 -0.051 0.000 2.180 39 K HA 0.142 4.462 4.320 -0.001 0.000 0.251 39 K C -0.113 176.483 176.600 -0.008 0.000 1.014 39 K CA -0.653 55.619 56.287 -0.026 0.000 0.913 39 K CB 0.569 33.066 32.500 -0.005 0.000 1.008 39 K HN 0.440 nan 8.250 nan 0.000 0.490 40 L N 1.739 122.963 121.223 0.002 0.000 2.601 40 L HA -0.019 4.320 4.340 -0.001 0.000 0.277 40 L C 1.101 177.971 176.870 0.000 0.000 1.219 40 L CA 1.846 56.689 54.840 0.005 0.000 0.915 40 L CB -0.408 41.658 42.059 0.011 0.000 1.160 40 L HN 0.916 nan 8.230 nan 0.000 0.494 41 G N 2.797 111.595 108.800 -0.004 0.000 2.166 41 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 41 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 41 G C 0.464 175.355 174.900 -0.014 0.000 0.986 41 G CA 0.782 45.876 45.100 -0.010 0.000 0.683 41 G HN 0.620 nan 8.290 nan 0.000 0.527 42 K N -0.430 119.961 120.400 -0.016 0.000 2.352 42 K HA 0.790 5.109 4.320 -0.001 0.000 0.240 42 K C 0.338 176.917 176.600 -0.035 0.000 1.017 42 K CA -0.368 55.907 56.287 -0.020 0.000 0.851 42 K CB 1.944 34.438 32.500 -0.010 0.000 1.261 42 K HN 0.431 nan 8.250 nan 0.000 0.451 43 A N 1.950 124.745 122.820 -0.042 0.000 2.304 43 A HA 0.426 4.745 4.320 -0.001 0.000 0.271 43 A C -2.210 175.334 177.584 -0.066 0.000 1.091 43 A CA -1.215 50.780 52.037 -0.070 0.000 0.812 43 A CB -0.428 18.532 19.000 -0.068 0.000 1.056 43 A HN 0.400 nan 8.150 nan 0.000 0.489 44 P HA 0.147 nan 4.420 nan 0.000 0.272 44 P C -1.003 176.295 177.300 -0.004 0.000 1.223 44 P CA -0.151 62.895 63.100 -0.090 0.000 0.784 44 P CB 0.475 31.990 31.700 -0.308 0.000 0.923 45 N N 1.777 120.559 118.700 0.137 0.000 2.346 45 N HA 0.252 4.992 4.740 -0.001 0.000 0.289 45 N C -1.235 174.454 175.510 0.299 0.000 1.027 45 N CA -0.745 52.409 53.050 0.174 0.000 0.864 45 N CB 0.741 39.276 38.487 0.080 0.000 1.370 45 N HN 0.304 nan 8.380 nan 0.000 0.481 46 L N 4.366 125.762 121.223 0.289 0.000 2.410 46 L HA 0.231 4.570 4.340 -0.001 0.000 0.273 46 L C 0.316 177.212 176.870 0.045 0.000 1.144 46 L CA -0.026 54.865 54.840 0.085 0.000 0.863 46 L CB 0.330 42.397 42.059 0.014 0.000 1.140 46 L HN 0.725 nan 8.230 nan 0.000 0.463 47 L N 5.450 126.674 121.223 0.001 0.000 2.433 47 L HA 0.304 4.643 4.340 -0.001 0.000 0.200 47 L C -0.124 176.798 176.870 0.085 0.000 1.059 47 L CA 0.130 54.991 54.840 0.035 0.000 0.835 47 L CB 0.290 42.333 42.059 -0.028 0.000 1.076 47 L HN 0.480 nan 8.230 nan 0.000 0.481 48 I N -0.694 119.928 120.570 0.087 0.000 2.582 48 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 48 I C -0.980 175.163 176.117 0.044 0.000 1.066 48 I CA -0.596 60.752 61.300 0.079 0.000 1.053 48 I CB 2.104 40.240 38.000 0.225 0.000 1.241 48 I HN -0.036 nan 8.210 nan 0.000 0.421 49 Y N 1.461 121.765 120.300 0.007 0.000 2.633 49 Y HA 0.675 5.224 4.550 -0.001 0.000 0.339 49 Y C 0.266 176.218 175.900 0.088 0.000 1.045 49 Y CA -1.710 56.373 58.100 -0.027 0.000 1.098 49 Y CB 0.771 39.169 38.460 -0.103 0.000 1.296 49 Y HN 0.615 nan 8.280 nan 0.000 0.494 50 D N 0.512 121.100 120.400 0.313 0.000 2.945 50 D HA -0.269 4.371 4.640 -0.001 0.000 0.225 50 D C 0.994 177.320 176.300 0.044 0.000 1.158 50 D CA 2.129 56.241 54.000 0.188 0.000 0.805 50 D CB -1.151 39.749 40.800 0.168 0.000 1.098 50 D HN 1.735 nan 8.370 nan 0.000 0.426 51 A N -2.024 120.824 122.820 0.047 0.000 3.810 51 A HA -0.343 3.976 4.320 -0.001 0.000 0.245 51 A C 1.719 179.420 177.584 0.196 0.000 0.706 51 A CA 2.819 54.928 52.037 0.120 0.000 1.286 51 A CB -2.041 17.071 19.000 0.188 0.000 1.169 51 A HN 1.381 nan 8.150 nan 0.000 0.691 52 S N -2.356 113.387 115.700 0.072 0.000 2.817 52 S HA 0.425 4.894 4.470 -0.001 0.000 0.262 52 S C 0.392 174.959 174.600 -0.054 0.000 1.051 52 S CA 1.147 59.376 58.200 0.048 0.000 1.185 52 S CB 0.089 63.321 63.200 0.054 0.000 1.152 52 S HN 1.926 nan 8.310 nan 0.000 0.653 53 T N 3.151 117.579 114.554 -0.209 0.000 2.727 53 T HA 0.577 4.926 4.350 -0.001 0.000 0.298 53 T C -0.165 174.310 174.700 -0.375 0.000 0.942 53 T CA -0.554 61.347 62.100 -0.332 0.000 0.997 53 T CB -0.294 68.307 68.868 -0.444 0.000 0.917 53 T HN 0.128 nan 8.240 nan 0.000 0.487 54 L N 4.345 125.493 121.223 -0.125 0.000 2.514 54 L HA 0.308 4.647 4.340 -0.001 0.000 0.280 54 L C 0.781 177.678 176.870 0.046 0.000 1.223 54 L CA 0.357 55.191 54.840 -0.010 0.000 0.864 54 L CB 0.294 42.386 42.059 0.054 0.000 1.118 54 L HN 0.706 nan 8.230 nan 0.000 0.494 55 E N 1.073 121.358 120.200 0.141 0.000 2.374 55 E HA 0.191 4.541 4.350 -0.001 0.000 0.260 55 E C -0.443 176.244 176.600 0.145 0.000 1.101 55 E CA -0.400 56.139 56.400 0.231 0.000 0.907 55 E CB 0.717 30.538 29.700 0.202 0.000 1.014 55 E HN 0.603 nan 8.360 nan 0.000 0.427 56 T N 0.592 115.224 114.554 0.129 0.000 2.853 56 T HA 0.457 4.806 4.350 -0.001 0.000 0.298 56 T C 1.024 175.776 174.700 0.086 0.000 0.978 56 T CA 0.080 62.237 62.100 0.094 0.000 1.152 56 T CB 0.585 69.499 68.868 0.077 0.000 0.914 56 T HN 0.835 nan 8.240 nan 0.000 0.539 57 G N 1.917 110.767 108.800 0.084 0.000 2.231 57 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.206 57 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.206 57 G C -0.001 174.964 174.900 0.110 0.000 0.996 57 G CA -0.293 44.858 45.100 0.085 0.000 0.645 57 G HN 0.989 nan 8.290 nan 0.000 0.498 58 V N 2.978 122.969 119.914 0.128 0.000 2.530 58 V HA 0.427 4.546 4.120 -0.001 0.000 0.282 58 V C -1.036 175.181 176.094 0.205 0.000 1.048 58 V CA -1.077 61.333 62.300 0.184 0.000 0.997 58 V CB 1.031 32.959 31.823 0.175 0.000 0.987 58 V HN 0.185 nan 8.190 nan 0.000 0.477 59 P HA 0.104 nan 4.420 nan 0.000 0.269 59 P C 0.578 177.955 177.300 0.129 0.000 1.217 59 P CA 0.094 63.289 63.100 0.159 0.000 0.783 59 P CB 0.449 32.221 31.700 0.119 0.000 0.898 60 S N 0.302 116.015 115.700 0.021 0.000 2.558 60 S HA -0.034 4.435 4.470 -0.001 0.000 0.217 60 S C 1.418 175.968 174.600 -0.083 0.000 0.975 60 S CA 0.028 58.225 58.200 -0.005 0.000 0.912 60 S CB -0.392 62.799 63.200 -0.015 0.000 0.776 60 S HN 0.512 nan 8.310 nan 0.000 0.526 61 R N 0.122 120.503 120.500 -0.199 0.000 2.323 61 R HA 0.103 4.442 4.340 -0.001 0.000 0.198 61 R C -0.727 175.305 176.300 -0.447 0.000 0.988 61 R CA 0.438 56.337 56.100 -0.336 0.000 1.041 61 R CB -0.349 29.693 30.300 -0.431 0.000 0.926 61 R HN 0.176 nan 8.270 nan 0.000 0.476 62 F N 1.648 121.502 119.950 -0.159 0.000 2.427 62 F HA 0.406 4.932 4.527 -0.001 0.000 0.346 62 F C 0.329 175.990 175.800 -0.233 0.000 1.120 62 F CA -0.713 57.134 58.000 -0.256 0.000 1.033 62 F CB 1.893 40.869 39.000 -0.041 0.000 1.126 62 F HN 0.117 nan 8.300 nan 0.000 0.462 63 S N 1.672 117.258 115.700 -0.190 0.000 2.596 63 S HA 0.945 5.414 4.470 -0.001 0.000 0.270 63 S C -0.911 173.596 174.600 -0.155 0.000 1.155 63 S CA -0.649 57.482 58.200 -0.114 0.000 0.827 63 S CB 1.854 64.990 63.200 -0.107 0.000 1.130 63 S HN 1.021 nan 8.310 nan 0.000 0.467 64 G N 0.377 109.171 108.800 -0.010 0.000 2.731 64 G HA2 0.678 4.637 3.960 -0.001 0.000 0.298 64 G HA3 0.678 4.637 3.960 -0.001 0.000 0.298 64 G C -0.689 174.283 174.900 0.121 0.000 1.424 64 G CA -0.115 45.027 45.100 0.069 0.000 1.029 64 G HN 1.537 nan 8.290 nan 0.000 0.518 65 S N 0.177 115.964 115.700 0.144 0.000 2.911 65 S HA 0.991 5.460 4.470 -0.001 0.000 0.319 65 S C 0.416 175.117 174.600 0.168 0.000 1.154 65 S CA 0.063 58.339 58.200 0.126 0.000 0.857 65 S CB 1.562 64.785 63.200 0.039 0.000 1.279 65 S HN 2.659 nan 8.310 nan 0.000 0.593 66 G N -0.198 108.618 108.800 0.027 0.000 2.549 66 G HA2 0.428 4.387 3.960 -0.001 0.000 0.404 66 G HA3 0.428 4.387 3.960 -0.001 0.000 0.404 66 G C -0.411 174.311 174.900 -0.296 0.000 1.292 66 G CA 0.200 45.199 45.100 -0.168 0.000 0.935 66 G HN 2.470 nan 8.290 nan 0.000 0.512 67 S N -2.200 113.091 115.700 -0.681 0.000 2.633 67 S HA 0.820 5.289 4.470 -0.001 0.000 0.271 67 S C 1.300 175.605 174.600 -0.492 0.000 1.112 67 S CA 0.665 58.578 58.200 -0.478 0.000 0.828 67 S CB 1.057 64.162 63.200 -0.157 0.000 1.086 67 S HN 3.181 nan 8.310 nan 0.000 0.461 68 G N 1.594 110.305 108.800 -0.148 0.000 3.181 68 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.322 68 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.322 68 G C 0.918 175.840 174.900 0.037 0.000 1.246 68 G CA 1.808 46.878 45.100 -0.050 0.000 0.989 68 G HN 2.323 nan 8.290 nan 0.000 0.607 69 T N -2.006 112.515 114.554 -0.055 0.000 3.004 69 T HA 0.513 4.862 4.350 -0.001 0.000 0.266 69 T C 0.381 175.099 174.700 0.030 0.000 0.986 69 T CA 0.901 63.041 62.100 0.067 0.000 0.902 69 T CB 0.977 69.872 68.868 0.045 0.000 1.118 69 T HN 0.492 nan 8.240 nan 0.000 0.522 70 E N 1.136 121.196 120.200 -0.233 0.000 2.165 70 E HA 0.491 4.841 4.350 -0.001 0.000 0.266 70 E C -1.719 174.646 176.600 -0.393 0.000 0.889 70 E CA -0.534 55.775 56.400 -0.152 0.000 0.756 70 E CB 1.785 31.425 29.700 -0.101 0.000 1.131 70 E HN 0.431 nan 8.360 nan 0.000 0.411 71 Y N 0.083 120.470 120.300 0.145 0.000 2.512 71 Y HA 0.372 4.922 4.550 -0.001 0.000 0.348 71 Y C 0.387 176.479 175.900 0.320 0.000 0.990 71 Y CA -0.732 57.507 58.100 0.231 0.000 1.033 71 Y CB 2.465 41.090 38.460 0.275 0.000 1.259 71 Y HN 0.245 nan 8.280 nan 0.000 0.461 72 T N 2.826 117.626 114.554 0.409 0.000 2.893 72 T HA 0.603 4.952 4.350 -0.001 0.000 0.293 72 T C -1.964 172.759 174.700 0.038 0.000 1.027 72 T CA -0.524 61.707 62.100 0.218 0.000 0.988 72 T CB 0.553 69.470 68.868 0.081 0.000 1.043 72 T HN 0.429 nan 8.240 nan 0.000 0.461 73 F N 3.168 122.820 119.950 -0.497 0.000 2.495 73 F HA 0.737 5.263 4.527 -0.001 0.000 0.327 73 F C -0.449 175.078 175.800 -0.454 0.000 1.103 73 F CA -0.259 57.242 58.000 -0.830 0.000 0.949 73 F CB 2.037 39.901 39.000 -1.892 0.000 1.142 73 F HN 0.530 nan 8.300 nan 0.000 0.457 74 T N 6.902 120.912 114.554 -0.907 0.000 2.900 74 T HA 0.579 4.928 4.350 -0.001 0.000 0.295 74 T C -0.692 173.549 174.700 -0.765 0.000 1.044 74 T CA -0.532 61.169 62.100 -0.666 0.000 0.995 74 T CB 1.647 70.295 68.868 -0.367 0.000 1.072 74 T HN 0.435 nan 8.240 nan 0.000 0.473 75 I N 2.759 123.012 120.570 -0.528 0.000 2.437 75 I HA 0.176 4.345 4.170 -0.001 0.000 0.279 75 I C 1.575 177.491 176.117 -0.335 0.000 1.028 75 I CA -0.573 60.450 61.300 -0.461 0.000 1.142 75 I CB 1.703 39.495 38.000 -0.347 0.000 1.266 75 I HN 0.827 nan 8.210 nan 0.000 0.461 76 S N 3.131 118.641 115.700 -0.317 0.000 2.370 76 S HA -0.110 4.359 4.470 -0.001 0.000 0.226 76 S C 0.952 175.437 174.600 -0.191 0.000 1.033 76 S CA 0.728 58.794 58.200 -0.223 0.000 1.011 76 S CB 0.021 63.103 63.200 -0.197 0.000 0.852 76 S HN 0.560 nan 8.310 nan 0.000 0.457 77 S N 0.309 115.877 115.700 -0.220 0.000 2.736 77 S HA 0.546 5.015 4.470 -0.001 0.000 0.285 77 S C -1.115 173.376 174.600 -0.182 0.000 1.163 77 S CA -0.861 57.239 58.200 -0.167 0.000 1.025 77 S CB 1.013 64.130 63.200 -0.138 0.000 1.030 77 S HN 0.431 nan 8.310 nan 0.000 0.486 78 L N 5.496 126.640 121.223 -0.131 0.000 2.369 78 L HA 0.421 4.761 4.340 -0.001 0.000 0.279 78 L C 0.110 176.945 176.870 -0.059 0.000 1.108 78 L CA 0.827 55.610 54.840 -0.095 0.000 0.852 78 L CB 0.578 42.605 42.059 -0.053 0.000 1.169 78 L HN 0.700 nan 8.230 nan 0.000 0.452 79 Q N 6.008 125.780 119.800 -0.046 0.000 2.226 79 Q HA 0.333 4.672 4.340 -0.001 0.000 0.256 79 Q C -1.752 174.266 176.000 0.031 0.000 0.962 79 Q CA -1.787 54.008 55.803 -0.014 0.000 0.887 79 Q CB 1.516 30.241 28.738 -0.021 0.000 1.282 79 Q HN 0.446 nan 8.270 nan 0.000 0.449 80 P HA -0.214 nan 4.420 nan 0.000 0.221 80 P C 0.612 177.955 177.300 0.071 0.000 1.145 80 P CA 1.225 64.354 63.100 0.047 0.000 0.795 80 P CB 0.196 31.916 31.700 0.033 0.000 0.775 81 E N -1.051 119.196 120.200 0.080 0.000 2.502 81 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 81 E C 0.322 177.021 176.600 0.166 0.000 1.062 81 E CA 0.620 57.082 56.400 0.104 0.000 0.867 81 E CB -0.509 29.248 29.700 0.094 0.000 0.888 81 E HN 0.239 nan 8.360 nan 0.000 0.510 82 D N 1.067 121.586 120.400 0.197 0.000 2.354 82 D HA 0.156 4.795 4.640 -0.001 0.000 0.209 82 D C 0.676 177.182 176.300 0.343 0.000 1.015 82 D CA -0.090 54.115 54.000 0.341 0.000 0.867 82 D CB 0.278 41.271 40.800 0.321 0.000 0.933 82 D HN 0.231 nan 8.370 nan 0.000 0.520 83 I N 1.554 122.251 120.570 0.211 0.000 2.828 83 I HA 0.044 4.213 4.170 -0.001 0.000 0.292 83 I C 0.724 176.927 176.117 0.142 0.000 1.206 83 I CA 0.434 61.838 61.300 0.173 0.000 1.420 83 I CB 0.063 38.126 38.000 0.106 0.000 1.368 83 I HN -0.024 nan 8.210 nan 0.000 0.556 84 A N 4.530 127.437 122.820 0.145 0.000 2.375 84 A HA 0.615 4.934 4.320 -0.001 0.000 0.299 84 A C -0.806 176.754 177.584 -0.039 0.000 1.044 84 A CA -0.672 51.352 52.037 -0.020 0.000 0.585 84 A CB 0.771 19.643 19.000 -0.213 0.000 1.438 84 A HN 0.395 nan 8.150 nan 0.000 0.574 85 T N 0.928 115.372 114.554 -0.183 0.000 2.792 85 T HA 0.650 4.999 4.350 -0.001 0.000 0.280 85 T C -1.460 173.010 174.700 -0.384 0.000 0.990 85 T CA 0.199 62.192 62.100 -0.178 0.000 0.960 85 T CB 0.392 69.163 68.868 -0.162 0.000 0.939 85 T HN 0.368 nan 8.240 nan 0.000 0.439 86 Y N 1.808 122.000 120.300 -0.180 0.000 2.420 86 Y HA 0.621 5.170 4.550 -0.001 0.000 0.334 86 Y C -0.452 175.326 175.900 -0.203 0.000 1.094 86 Y CA -0.886 57.158 58.100 -0.094 0.000 1.126 86 Y CB 1.183 39.609 38.460 -0.056 0.000 1.217 86 Y HN 0.575 nan 8.280 nan 0.000 0.462 87 Y N 0.621 121.126 120.300 0.340 0.000 2.524 87 Y HA 0.549 5.098 4.550 -0.001 0.000 0.347 87 Y C -0.246 175.714 175.900 0.100 0.000 1.005 87 Y CA -1.488 56.797 58.100 0.309 0.000 1.025 87 Y CB 1.561 40.287 38.460 0.442 0.000 1.275 87 Y HN 0.777 nan 8.280 nan 0.000 0.460 88 c N 1.049 119.601 118.600 -0.079 0.000 2.399 88 c HA 0.895 5.464 4.570 -0.001 0.000 0.348 88 c C -0.673 173.159 174.090 -0.430 0.000 1.183 88 c CA -0.622 55.232 56.329 -0.791 0.000 2.023 88 c CB 1.256 42.957 42.510 -1.348 0.000 2.361 88 c HN 0.936 nan 8.230 nan 0.000 0.521 89 Q N 1.290 120.741 119.800 -0.580 0.000 2.309 89 Q HA 0.514 4.853 4.340 -0.001 0.000 0.273 89 Q C -1.477 174.285 176.000 -0.396 0.000 1.040 89 Q CA -0.187 55.276 55.803 -0.566 0.000 0.834 89 Q CB 1.988 30.180 28.738 -0.909 0.000 1.345 89 Q HN 0.918 nan 8.270 nan 0.000 0.414 90 Q N 2.059 121.700 119.800 -0.265 0.000 2.241 90 Q HA 0.350 4.689 4.340 -0.001 0.000 0.254 90 Q C -1.149 174.723 176.000 -0.213 0.000 0.917 90 Q CA -0.321 55.365 55.803 -0.196 0.000 0.919 90 Q CB 0.743 29.405 28.738 -0.128 0.000 1.237 90 Q HN 0.691 nan 8.270 nan 0.000 0.434 91 Y N -0.270 119.731 120.300 -0.499 0.000 2.672 91 Y HA 0.442 4.991 4.550 -0.001 0.000 0.272 91 Y C -0.126 175.478 175.900 -0.493 0.000 1.055 91 Y CA -1.201 56.295 58.100 -1.007 0.000 1.151 91 Y CB -0.003 37.715 38.460 -1.237 0.000 1.190 91 Y HN 0.778 nan 8.280 nan 0.000 0.574 92 D N 0.520 120.735 120.400 -0.309 0.000 2.240 92 D HA -0.001 4.638 4.640 -0.001 0.000 0.206 92 D C -0.347 175.926 176.300 -0.045 0.000 0.963 92 D CA 1.114 54.985 54.000 -0.216 0.000 0.863 92 D CB 0.498 41.316 40.800 0.029 0.000 0.973 92 D HN 0.402 nan 8.370 nan 0.000 0.501 93 D N -1.038 119.430 120.400 0.112 0.000 2.837 93 D HA 0.246 4.886 4.640 -0.001 0.000 0.220 93 D C -1.215 175.209 176.300 0.207 0.000 1.236 93 D CA -0.569 53.515 54.000 0.140 0.000 0.838 93 D CB 1.334 42.173 40.800 0.065 0.000 1.647 93 D HN -0.045 nan 8.370 nan 0.000 0.486 94 L N 3.207 124.458 121.223 0.048 0.000 2.417 94 L HA 0.423 4.762 4.340 -0.001 0.000 0.268 94 L C -1.495 175.346 176.870 -0.048 0.000 1.158 94 L CA -1.308 53.445 54.840 -0.145 0.000 0.819 94 L CB 0.611 42.508 42.059 -0.270 0.000 1.112 94 L HN 0.351 nan 8.230 nan 0.000 0.458 95 P HA 0.103 nan 4.420 nan 0.000 0.279 95 P C -1.312 176.032 177.300 0.074 0.000 1.239 95 P CA -0.445 62.608 63.100 -0.079 0.000 0.789 95 P CB 0.529 32.210 31.700 -0.031 0.000 0.933 96 Y N 1.146 121.462 120.300 0.027 0.000 2.496 96 Y HA 0.186 4.735 4.550 -0.001 0.000 0.334 96 Y C 1.470 177.406 175.900 0.061 0.000 1.080 96 Y CA -0.371 57.740 58.100 0.019 0.000 1.355 96 Y CB -0.392 38.070 38.460 0.004 0.000 1.193 96 Y HN 0.290 nan 8.280 nan 0.000 0.523 97 T N 1.062 115.736 114.554 0.201 0.000 2.888 97 T HA 0.740 5.089 4.350 -0.001 0.000 0.284 97 T C -0.656 174.129 174.700 0.143 0.000 1.017 97 T CA -0.785 61.434 62.100 0.199 0.000 1.022 97 T CB 1.323 70.270 68.868 0.132 0.000 1.013 97 T HN 0.167 nan 8.240 nan 0.000 0.465 98 F N 0.345 120.308 119.950 0.022 0.000 2.497 98 F HA 0.698 5.224 4.527 -0.002 0.000 0.331 98 F C 1.254 177.090 175.800 0.060 0.000 1.060 98 F CA -0.510 57.504 58.000 0.024 0.000 0.989 98 F CB 1.315 40.297 39.000 -0.030 0.000 1.245 98 F HN 0.957 nan 8.300 nan 0.000 0.486 99 G N -0.114 108.875 108.800 0.315 0.000 2.621 99 G HA2 0.139 4.098 3.960 -0.001 0.000 0.271 99 G HA3 0.139 4.098 3.960 -0.001 0.000 0.271 99 G C 0.335 175.438 174.900 0.339 0.000 1.236 99 G CA -0.378 44.868 45.100 0.243 0.000 0.958 99 G HN 0.665 nan 8.290 nan 0.000 0.512 100 Q N -0.334 119.612 119.800 0.244 0.000 2.435 100 Q HA 0.222 4.561 4.340 -0.001 0.000 0.207 100 Q C 0.940 177.086 176.000 0.243 0.000 0.956 100 Q CA 1.020 56.958 55.803 0.225 0.000 0.917 100 Q CB -0.378 28.443 28.738 0.138 0.000 0.997 100 Q HN 1.352 nan 8.270 nan 0.000 0.497 101 G N -0.116 108.776 108.800 0.153 0.000 2.690 101 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.686 101 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.686 101 G C -0.849 173.971 174.900 -0.133 0.000 1.277 101 G CA -0.251 44.642 45.100 -0.344 0.000 0.799 101 G HN 0.163 nan 8.290 nan 0.000 0.613 102 T N 1.454 115.918 114.554 -0.151 0.000 2.949 102 T HA 0.480 4.829 4.350 -0.001 0.000 0.300 102 T C -0.009 174.717 174.700 0.042 0.000 0.988 102 T CA -0.638 61.473 62.100 0.019 0.000 0.993 102 T CB 1.568 70.505 68.868 0.116 0.000 0.984 102 T HN 0.673 nan 8.240 nan 0.000 0.442 103 K N 3.271 123.694 120.400 0.039 0.000 2.267 103 K HA 0.492 4.811 4.320 -0.001 0.000 0.282 103 K C -0.119 176.544 176.600 0.105 0.000 1.078 103 K CA -0.551 55.772 56.287 0.061 0.000 0.903 103 K CB 0.615 33.136 32.500 0.035 0.000 1.111 103 K HN 0.491 nan 8.250 nan 0.000 0.475 104 V N 3.178 123.197 119.914 0.175 0.000 2.370 104 V HA 0.412 4.532 4.120 -0.001 0.000 0.279 104 V C -0.829 175.347 176.094 0.136 0.000 1.029 104 V CA -0.360 62.038 62.300 0.163 0.000 0.870 104 V CB 1.143 33.085 31.823 0.199 0.000 0.984 104 V HN 0.787 nan 8.190 nan 0.000 0.451 105 E N 5.259 125.512 120.200 0.088 0.000 2.249 105 E HA 0.615 4.964 4.350 -0.001 0.000 0.263 105 E C -0.930 175.704 176.600 0.056 0.000 0.950 105 E CA -0.908 55.533 56.400 0.069 0.000 0.827 105 E CB 2.948 32.679 29.700 0.051 0.000 1.220 105 E HN 0.725 nan 8.360 nan 0.000 0.411 106 I N 1.794 122.393 120.570 0.048 0.000 2.354 106 I HA 0.169 4.338 4.170 -0.001 0.000 0.292 106 I C -0.065 176.067 176.117 0.025 0.000 0.989 106 I CA -0.684 60.637 61.300 0.035 0.000 1.188 106 I CB 1.238 39.258 38.000 0.034 0.000 1.342 106 I HN 0.330 nan 8.210 nan 0.000 0.457 107 K N 7.469 127.880 120.400 0.018 0.000 2.350 107 K HA 0.311 4.630 4.320 -0.001 0.000 0.279 107 K C -0.446 176.160 176.600 0.011 0.000 1.027 107 K CA -0.027 56.267 56.287 0.013 0.000 0.969 107 K CB 0.781 33.286 32.500 0.008 0.000 0.954 107 K HN 0.615 nan 8.250 nan 0.000 0.474 108 R N 0.000 120.506 120.500 0.010 0.000 2.786 108 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 108 R CA 0.000 56.105 56.100 0.008 0.000 0.921 108 R CB 0.000 30.306 30.300 0.010 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535