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 2bx5_1_I DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 2.566 123.147 120.570 0.017 0.000 2.325 2 I HA 0.308 4.479 4.170 0.000 0.000 0.291 2 I C 0.121 176.242 176.117 0.006 0.000 1.019 2 I CA -0.647 60.658 61.300 0.008 0.000 1.302 2 I CB 1.294 39.296 38.000 0.003 0.000 1.401 2 I HN 0.269 nan 8.210 nan 0.000 0.485 3 Q N 5.815 125.619 119.800 0.007 0.000 2.243 3 Q HA 0.498 4.838 4.340 0.000 0.000 0.252 3 Q C -0.676 175.331 176.000 0.012 0.000 0.909 3 Q CA -0.167 55.646 55.803 0.016 0.000 0.922 3 Q CB 1.639 30.390 28.738 0.020 0.000 1.215 3 Q HN 0.410 nan 8.270 nan 0.000 0.427 4 M N 2.061 121.674 119.600 0.022 0.000 2.114 4 M HA 0.345 4.825 4.480 0.000 0.000 0.332 4 M C -0.800 175.530 176.300 0.051 0.000 1.014 4 M CA -0.477 54.834 55.300 0.018 0.000 0.956 4 M CB 0.961 33.556 32.600 -0.009 0.000 1.551 4 M HN 0.418 nan 8.290 nan 0.000 0.427 5 T N 2.925 117.513 114.554 0.058 0.000 2.738 5 T HA 0.442 4.792 4.350 0.000 0.000 0.298 5 T C 0.017 174.775 174.700 0.098 0.000 0.962 5 T CA -0.481 61.663 62.100 0.073 0.000 0.972 5 T CB 1.087 69.993 68.868 0.063 0.000 0.928 5 T HN 0.614 nan 8.240 nan 0.000 0.474 6 Q N 2.572 122.441 119.800 0.115 0.000 2.301 6 Q HA 0.670 5.010 4.340 0.000 0.000 0.267 6 Q C -0.872 175.204 176.000 0.127 0.000 1.035 6 Q CA -0.683 55.209 55.803 0.149 0.000 0.856 6 Q CB 1.170 30.020 28.738 0.186 0.000 1.337 6 Q HN 0.800 nan 8.270 nan 0.000 0.450 7 S N 2.218 117.995 115.700 0.129 0.000 2.543 7 S HA 0.615 5.085 4.470 0.000 0.000 0.274 7 S C -2.890 171.761 174.600 0.085 0.000 1.149 7 S CA -1.119 57.137 58.200 0.094 0.000 0.866 7 S CB 1.638 64.882 63.200 0.074 0.000 1.111 7 S HN 0.593 nan 8.310 nan 0.000 0.457 8 P HA 0.289 nan 4.420 nan 0.000 0.293 8 P C 0.778 178.108 177.300 0.049 0.000 1.298 8 P CA -0.166 62.962 63.100 0.046 0.000 0.757 8 P CB 0.679 32.395 31.700 0.028 0.000 1.262 9 S N -2.198 113.524 115.700 0.036 0.000 2.460 9 S HA 0.105 4.575 4.470 0.000 0.000 0.226 9 S C 0.921 175.530 174.600 0.015 0.000 1.057 9 S CA 0.233 58.452 58.200 0.031 0.000 0.948 9 S CB -0.403 62.816 63.200 0.031 0.000 0.822 9 S HN 0.390 nan 8.310 nan 0.000 0.512 10 S N 1.046 116.750 115.700 0.007 0.000 2.707 10 S HA 0.694 5.164 4.470 0.000 0.000 0.312 10 S C -1.670 172.924 174.600 -0.010 0.000 1.116 10 S CA -0.625 57.570 58.200 -0.009 0.000 1.078 10 S CB 1.097 64.290 63.200 -0.013 0.000 0.997 10 S HN 0.430 nan 8.310 nan 0.000 0.477 11 L N 4.836 126.049 121.223 -0.015 0.000 2.318 11 L HA 0.629 4.969 4.340 0.000 0.000 0.277 11 L C -0.357 176.490 176.870 -0.039 0.000 1.008 11 L CA 0.183 55.011 54.840 -0.020 0.000 0.846 11 L CB 1.464 43.516 42.059 -0.012 0.000 1.220 11 L HN 0.548 nan 8.230 nan 0.000 0.423 12 S N 4.176 119.850 115.700 -0.043 0.000 2.399 12 S HA 0.855 5.325 4.470 0.000 0.000 0.215 12 S C -0.219 174.352 174.600 -0.047 0.000 1.456 12 S CA -0.084 58.080 58.200 -0.061 0.000 1.199 12 S CB 0.217 63.380 63.200 -0.062 0.000 1.063 12 S HN 0.833 nan 8.310 nan 0.000 0.476 13 A N 2.688 125.481 122.820 -0.046 0.000 2.263 13 A HA 0.904 5.224 4.320 0.000 0.000 0.318 13 A C 0.244 177.811 177.584 -0.028 0.000 1.111 13 A CA -0.679 51.338 52.037 -0.034 0.000 0.901 13 A CB 0.767 19.747 19.000 -0.033 0.000 1.280 13 A HN 0.910 nan 8.150 nan 0.000 0.503 14 S N -0.578 115.110 115.700 -0.020 0.000 2.608 14 S HA 0.469 4.939 4.470 0.000 0.000 0.291 14 S C -0.158 174.437 174.600 -0.009 0.000 1.146 14 S CA -0.596 57.598 58.200 -0.011 0.000 1.043 14 S CB 1.093 64.288 63.200 -0.008 0.000 1.037 14 S HN 1.098 nan 8.310 nan 0.000 0.520 15 V N 1.517 121.431 119.914 0.001 0.000 2.624 15 V HA 0.374 4.494 4.120 0.000 0.000 0.240 15 V C 1.382 177.472 176.094 -0.007 0.000 1.041 15 V CA 0.733 63.036 62.300 0.005 0.000 1.237 15 V CB -1.884 29.949 31.823 0.016 0.000 1.155 15 V HN 1.473 nan 8.190 nan 0.000 0.479 16 G N 2.410 111.200 108.800 -0.016 0.000 2.188 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.112 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.112 16 G C -0.374 174.503 174.900 -0.039 0.000 1.048 16 G CA -0.311 44.770 45.100 -0.030 0.000 0.720 16 G HN 0.654 nan 8.290 nan 0.000 0.487 17 D N -0.374 120.002 120.400 -0.039 0.000 2.393 17 D HA 0.453 5.093 4.640 0.000 0.000 0.246 17 D C 0.917 177.181 176.300 -0.061 0.000 1.275 17 D CA -0.102 53.871 54.000 -0.045 0.000 0.979 17 D CB 0.404 41.179 40.800 -0.041 0.000 1.101 17 D HN 0.049 nan 8.370 nan 0.000 0.505 18 R N 1.151 121.615 120.500 -0.061 0.000 2.522 18 R HA 0.241 4.581 4.340 0.000 0.000 0.290 18 R C -1.404 174.850 176.300 -0.077 0.000 1.216 18 R CA -0.479 55.576 56.100 -0.075 0.000 1.250 18 R CB -0.356 29.903 30.300 -0.068 0.000 1.143 18 R HN 0.195 nan 8.270 nan 0.000 0.553 19 V N 3.686 123.545 119.914 -0.092 0.000 2.585 19 V HA 0.080 4.200 4.120 0.000 0.000 0.296 19 V C 0.462 176.483 176.094 -0.122 0.000 1.035 19 V CA 0.585 62.825 62.300 -0.101 0.000 1.084 19 V CB 1.352 33.105 31.823 -0.117 0.000 0.953 19 V HN 0.605 nan 8.190 nan 0.000 0.483 20 T N 6.291 120.784 114.554 -0.101 0.000 3.068 20 T HA 0.514 4.864 4.350 0.000 0.000 0.364 20 T C -0.301 174.347 174.700 -0.086 0.000 1.161 20 T CA -0.190 61.850 62.100 -0.100 0.000 1.155 20 T CB 0.111 68.940 68.868 -0.064 0.000 1.060 20 T HN 0.374 nan 8.240 nan 0.000 0.513 21 I N 3.442 123.928 120.570 -0.140 0.000 2.371 21 I HA 0.336 4.506 4.170 0.000 0.000 0.290 21 I C 0.975 177.096 176.117 0.006 0.000 1.028 21 I CA -0.631 60.622 61.300 -0.078 0.000 1.345 21 I CB 1.009 38.937 38.000 -0.121 0.000 1.407 21 I HN 0.503 nan 8.210 nan 0.000 0.501 22 T N 2.784 117.408 114.554 0.117 0.000 2.829 22 T HA 0.571 4.921 4.350 0.000 0.000 0.282 22 T C -0.471 174.419 174.700 0.316 0.000 0.990 22 T CA -0.717 61.506 62.100 0.206 0.000 1.028 22 T CB 1.713 70.658 68.868 0.129 0.000 0.951 22 T HN 0.762 nan 8.240 nan 0.000 0.460 23 c N 3.008 121.855 118.600 0.411 0.000 3.213 23 c HA 0.930 5.500 4.570 0.000 0.000 0.319 23 c C -1.260 172.984 174.090 0.257 0.000 1.386 23 c CA -0.647 55.857 56.329 0.291 0.000 1.494 23 c CB 1.537 44.161 42.510 0.190 0.000 1.905 23 c HN 1.260 nan 8.230 nan 0.000 0.456 24 R N 1.284 121.891 120.500 0.177 0.000 2.644 24 R HA 0.589 4.929 4.340 0.000 0.000 0.257 24 R C -1.773 174.598 176.300 0.118 0.000 1.082 24 R CA -0.059 56.146 56.100 0.175 0.000 0.927 24 R CB 1.743 32.113 30.300 0.116 0.000 1.258 24 R HN 1.120 nan 8.270 nan 0.000 0.459 25 A N 1.785 124.684 122.820 0.131 0.000 2.291 25 A HA 0.313 4.633 4.320 0.000 0.000 0.311 25 A C 1.136 178.737 177.584 0.029 0.000 1.224 25 A CA 0.005 52.079 52.037 0.062 0.000 0.821 25 A CB 1.252 20.295 19.000 0.071 0.000 1.172 25 A HN 0.948 nan 8.150 nan 0.000 0.494 26 S N 2.232 117.940 115.700 0.013 0.000 2.434 26 S HA -0.328 4.142 4.470 0.000 0.000 0.250 26 S C 0.879 175.481 174.600 0.002 0.000 1.102 26 S CA 2.160 60.366 58.200 0.010 0.000 1.104 26 S CB -0.729 62.475 63.200 0.007 0.000 0.957 26 S HN 1.129 nan 8.310 nan 0.000 0.456 27 Q N -0.256 119.535 119.800 -0.014 0.000 3.022 27 Q HA 0.678 5.018 4.340 0.000 0.000 0.313 27 Q C -0.722 175.249 176.000 -0.048 0.000 1.018 27 Q CA -0.863 54.926 55.803 -0.024 0.000 0.799 27 Q CB 1.202 29.927 28.738 -0.022 0.000 1.498 27 Q HN 0.092 nan 8.270 nan 0.000 0.494 28 S N 0.083 115.750 115.700 -0.055 0.000 2.474 28 S HA 0.377 4.847 4.470 0.000 0.000 0.276 28 S C 0.128 174.602 174.600 -0.210 0.000 1.227 28 S CA -0.609 57.551 58.200 -0.066 0.000 1.050 28 S CB -0.217 62.971 63.200 -0.021 0.000 0.939 28 S HN 0.548 nan 8.310 nan 0.000 0.490 29 I N 3.187 123.610 120.570 -0.245 0.000 3.621 29 I HA 0.436 4.606 4.170 0.000 0.000 0.325 29 I C 0.579 176.536 176.117 -0.268 0.000 1.554 29 I CA -0.138 60.693 61.300 -0.782 0.000 1.053 29 I CB 0.020 37.539 38.000 -0.802 0.000 1.302 29 I HN 0.700 nan 8.210 nan 0.000 0.518 30 S N 1.449 117.210 115.700 0.102 0.000 4.150 30 S HA -0.391 4.079 4.470 0.000 0.000 0.541 30 S C 0.760 175.578 174.600 0.363 0.000 1.860 30 S CA 1.884 60.261 58.200 0.296 0.000 4.226 30 S CB -1.544 61.938 63.200 0.469 0.000 0.445 30 S HN 1.045 nan 8.310 nan 0.000 0.470 31 S N -0.195 115.752 115.700 0.413 0.000 2.512 31 S HA 0.631 5.101 4.470 0.000 0.000 0.161 31 S C -1.171 173.431 174.600 0.003 0.000 1.383 31 S CA -0.192 58.137 58.200 0.215 0.000 1.248 31 S CB -0.005 63.266 63.200 0.118 0.000 1.488 31 S HN 0.575 nan 8.310 nan 0.000 0.382 32 Y N 0.687 121.001 120.300 0.023 0.000 2.675 32 Y HA 0.419 4.969 4.550 0.000 0.000 0.248 32 Y C 0.169 175.964 175.900 -0.175 0.000 1.161 32 Y CA -0.787 57.300 58.100 -0.021 0.000 1.203 32 Y CB 0.526 39.029 38.460 0.071 0.000 1.262 32 Y HN 0.426 nan 8.280 nan 0.000 0.544 33 L N 3.434 124.493 121.223 -0.273 0.000 2.513 33 L HA 0.166 4.506 4.340 0.000 0.000 0.272 33 L C -0.329 176.287 176.870 -0.423 0.000 1.187 33 L CA 0.449 54.952 54.840 -0.561 0.000 0.895 33 L CB -0.208 41.160 42.059 -1.152 0.000 1.147 33 L HN 0.271 nan 8.230 nan 0.000 0.483 34 N N 5.084 123.521 118.700 -0.439 0.000 2.296 34 N HA 0.216 4.956 4.740 0.000 0.000 0.294 34 N C -1.626 173.647 175.510 -0.395 0.000 1.033 34 N CA -0.464 52.393 53.050 -0.322 0.000 0.839 34 N CB 0.878 39.243 38.487 -0.203 0.000 1.395 34 N HN 0.554 nan 8.380 nan 0.000 0.479 35 W N 1.884 123.095 121.300 -0.148 0.000 2.332 35 W HA 0.369 5.029 4.660 0.000 0.000 0.306 35 W C -0.209 176.236 176.519 -0.123 0.000 1.149 35 W CA -0.538 56.770 57.345 -0.062 0.000 1.271 35 W CB 0.403 29.832 29.460 -0.052 0.000 1.243 35 W HN 0.441 nan 8.180 nan 0.000 0.459 36 Y N 1.213 121.702 120.300 0.314 0.000 2.534 36 Y HA 0.328 4.878 4.550 0.000 0.000 0.329 36 Y C 0.309 176.359 175.900 0.250 0.000 1.154 36 Y CA -0.967 57.291 58.100 0.263 0.000 1.192 36 Y CB 1.778 40.417 38.460 0.299 0.000 1.275 36 Y HN 0.241 nan 8.280 nan 0.000 0.491 37 Q N 2.611 122.602 119.800 0.318 0.000 2.464 37 Q HA 0.200 4.540 4.340 0.000 0.000 0.256 37 Q C -1.492 174.547 176.000 0.065 0.000 1.020 37 Q CA -0.534 55.299 55.803 0.049 0.000 0.716 37 Q CB 1.214 29.915 28.738 -0.063 0.000 1.230 37 Q HN 0.675 nan 8.270 nan 0.000 0.494 38 Q N 3.620 123.473 119.800 0.088 0.000 2.331 38 Q HA 0.253 4.593 4.340 0.000 0.000 0.257 38 Q C -0.984 175.017 176.000 0.001 0.000 0.957 38 Q CA -0.384 55.473 55.803 0.091 0.000 0.923 38 Q CB 0.860 29.715 28.738 0.197 0.000 1.212 38 Q HN 0.340 nan 8.270 nan 0.000 0.443 39 K N 5.396 125.800 120.400 0.006 0.000 2.258 39 K HA 0.349 4.669 4.320 0.000 0.000 0.284 39 K C -2.404 174.217 176.600 0.034 0.000 1.051 39 K CA -1.937 54.360 56.287 0.017 0.000 0.923 39 K CB 0.640 33.152 32.500 0.020 0.000 1.046 39 K HN 0.451 nan 8.250 nan 0.000 0.474 40 P HA -0.220 nan 4.420 nan 0.000 0.264 40 P C 0.920 178.234 177.300 0.023 0.000 1.156 40 P CA 1.442 64.569 63.100 0.046 0.000 0.756 40 P CB 0.206 31.941 31.700 0.059 0.000 0.764 41 G N 0.907 109.719 108.800 0.020 0.000 2.220 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.269 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.269 41 G C 0.465 175.369 174.900 0.006 0.000 0.977 41 G CA 0.528 45.633 45.100 0.008 0.000 0.634 41 G HN 0.544 nan 8.290 nan 0.000 0.539 42 K N 0.063 120.471 120.400 0.014 0.000 2.393 42 K HA 0.885 5.205 4.320 0.000 0.000 0.241 42 K C 0.304 176.916 176.600 0.020 0.000 1.055 42 K CA 0.069 56.365 56.287 0.015 0.000 0.951 42 K CB 1.361 33.872 32.500 0.020 0.000 1.285 42 K HN 0.690 nan 8.250 nan 0.000 0.500 43 A N 1.501 124.336 122.820 0.026 0.000 2.355 43 A HA 0.685 5.005 4.320 0.000 0.000 0.324 43 A C -2.498 175.124 177.584 0.063 0.000 1.117 43 A CA -1.472 50.581 52.037 0.026 0.000 0.785 43 A CB 1.021 20.030 19.000 0.016 0.000 1.254 43 A HN 0.375 nan 8.150 nan 0.000 0.453 44 P HA 0.550 nan 4.420 nan 0.000 0.290 44 P C -1.285 176.188 177.300 0.287 0.000 1.275 44 P CA -0.499 62.708 63.100 0.178 0.000 0.841 44 P CB 1.300 33.130 31.700 0.217 0.000 1.042 45 K N 1.532 122.114 120.400 0.303 0.000 2.203 45 K HA 0.488 4.808 4.320 0.000 0.000 0.251 45 K C -0.547 176.196 176.600 0.238 0.000 0.944 45 K CA -1.092 55.349 56.287 0.258 0.000 0.829 45 K CB 1.061 33.638 32.500 0.127 0.000 1.125 45 K HN 0.235 nan 8.250 nan 0.000 0.430 46 L N 3.944 125.224 121.223 0.095 0.000 2.360 46 L HA 0.160 4.500 4.340 0.000 0.000 0.276 46 L C 0.142 176.931 176.870 -0.135 0.000 1.121 46 L CA 0.420 55.111 54.840 -0.250 0.000 0.845 46 L CB 0.117 42.047 42.059 -0.214 0.000 1.143 46 L HN 0.748 nan 8.230 nan 0.000 0.452 47 L N 4.813 125.934 121.223 -0.171 0.000 2.488 47 L HA 0.319 4.659 4.340 0.000 0.000 0.186 47 L C 0.339 177.103 176.870 -0.177 0.000 1.124 47 L CA 0.155 54.888 54.840 -0.177 0.000 0.838 47 L CB 0.017 41.909 42.059 -0.278 0.000 1.107 47 L HN 0.382 nan 8.230 nan 0.000 0.494 48 I N -0.618 119.901 120.570 -0.085 0.000 2.648 48 I HA 0.339 4.509 4.170 0.000 0.000 0.304 48 I C -1.050 175.058 176.117 -0.015 0.000 1.009 48 I CA -0.887 60.383 61.300 -0.049 0.000 1.114 48 I CB 1.966 40.060 38.000 0.156 0.000 1.293 48 I HN 0.025 nan 8.210 nan 0.000 0.449 49 Y N 2.651 122.945 120.300 -0.009 0.000 2.656 49 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 49 Y C 0.128 175.984 175.900 -0.073 0.000 1.179 49 Y CA -2.232 55.821 58.100 -0.077 0.000 1.050 49 Y CB 0.619 39.008 38.460 -0.118 0.000 1.308 49 Y HN 0.760 nan 8.280 nan 0.000 0.456 50 A N 0.693 123.646 122.820 0.221 0.000 2.765 50 A HA 0.060 4.380 4.320 0.000 0.000 0.286 50 A C 1.813 179.441 177.584 0.073 0.000 1.457 50 A CA 3.666 55.705 52.037 0.004 0.000 0.899 50 A CB -2.199 16.784 19.000 -0.030 0.000 0.983 50 A HN 2.871 nan 8.150 nan 0.000 0.584 51 A N -4.653 118.232 122.820 0.109 0.000 2.097 51 A HA -0.266 4.054 4.320 0.000 0.000 0.229 51 A C 2.056 179.774 177.584 0.222 0.000 0.571 51 A CA 2.215 54.367 52.037 0.192 0.000 1.156 51 A CB -2.112 17.036 19.000 0.245 0.000 1.413 51 A HN 1.882 nan 8.150 nan 0.000 0.705 52 S N -1.277 114.509 115.700 0.143 0.000 2.599 52 S HA 0.339 4.809 4.470 0.000 0.000 0.236 52 S C 0.861 175.486 174.600 0.041 0.000 1.077 52 S CA 0.749 59.009 58.200 0.100 0.000 0.906 52 S CB 0.384 63.637 63.200 0.088 0.000 0.804 52 S HN 1.000 nan 8.310 nan 0.000 0.497 53 S N 2.360 118.076 115.700 0.026 0.000 2.481 53 S HA 0.338 4.808 4.470 0.000 0.000 0.282 53 S C 0.024 174.494 174.600 -0.216 0.000 1.243 53 S CA -0.239 57.931 58.200 -0.050 0.000 1.078 53 S CB -0.308 62.918 63.200 0.044 0.000 0.916 53 S HN 0.269 nan 8.310 nan 0.000 0.495 54 L N 4.218 125.348 121.223 -0.155 0.000 2.472 54 L HA 0.251 4.591 4.340 0.000 0.000 0.260 54 L C 0.420 177.110 176.870 -0.299 0.000 1.209 54 L CA -0.312 54.421 54.840 -0.178 0.000 0.817 54 L CB 0.446 42.471 42.059 -0.058 0.000 1.106 54 L HN 0.526 nan 8.230 nan 0.000 0.479 55 Q N 0.999 120.644 119.800 -0.259 0.000 2.312 55 Q HA 0.283 4.623 4.340 0.000 0.000 0.263 55 Q C -0.300 175.656 176.000 -0.073 0.000 0.995 55 Q CA -0.437 55.241 55.803 -0.208 0.000 0.853 55 Q CB 1.941 30.562 28.738 -0.195 0.000 1.300 55 Q HN 0.722 nan 8.270 nan 0.000 0.448 56 S N 0.040 115.720 115.700 -0.033 0.000 2.587 56 S HA 0.439 4.909 4.470 0.000 0.000 0.260 56 S C 1.135 175.745 174.600 0.017 0.000 1.353 56 S CA 0.549 58.750 58.200 0.001 0.000 0.995 56 S CB 0.765 63.971 63.200 0.010 0.000 0.912 56 S HN 1.004 nan 8.310 nan 0.000 0.568 57 G N -0.593 108.225 108.800 0.031 0.000 2.336 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 57 G C 0.287 175.228 174.900 0.068 0.000 1.053 57 G CA 0.335 45.461 45.100 0.043 0.000 0.625 57 G HN 2.163 nan 8.290 nan 0.000 0.511 58 V N 0.756 120.722 119.914 0.086 0.000 2.509 58 V HA 0.776 4.896 4.120 0.000 0.000 0.284 58 V C -0.155 176.044 176.094 0.175 0.000 1.047 58 V CA -1.042 61.365 62.300 0.178 0.000 0.952 58 V CB 0.983 32.937 31.823 0.217 0.000 0.988 58 V HN 0.194 nan 8.190 nan 0.000 0.469 59 P HA -0.085 nan 4.420 nan 0.000 0.222 59 P C 0.834 178.133 177.300 -0.002 0.000 1.242 59 P CA 1.143 64.265 63.100 0.036 0.000 0.833 59 P CB 0.153 31.828 31.700 -0.041 0.000 0.639 60 S N -2.790 112.816 115.700 -0.157 0.000 2.612 60 S HA 0.038 4.508 4.470 0.000 0.000 0.278 60 S C 1.434 175.908 174.600 -0.209 0.000 1.082 60 S CA -0.425 57.697 58.200 -0.130 0.000 1.185 60 S CB -0.138 63.003 63.200 -0.098 0.000 1.077 60 S HN 0.259 nan 8.310 nan 0.000 0.585 61 R N 0.965 121.217 120.500 -0.414 0.000 2.276 61 R HA 0.124 4.464 4.340 0.000 0.000 0.203 61 R C -0.260 175.805 176.300 -0.393 0.000 1.017 61 R CA 0.177 56.030 56.100 -0.412 0.000 1.010 61 R CB -1.235 28.781 30.300 -0.474 0.000 0.900 61 R HN 0.424 nan 8.270 nan 0.000 0.469 62 F N 3.233 123.111 119.950 -0.120 0.000 2.494 62 F HA 0.083 4.610 4.527 0.000 0.000 0.369 62 F C 0.640 176.356 175.800 -0.139 0.000 1.098 62 F CA -0.105 57.798 58.000 -0.162 0.000 1.154 62 F CB 0.538 39.458 39.000 -0.134 0.000 1.103 62 F HN 0.044 nan 8.300 nan 0.000 0.549 63 S N 1.978 117.685 115.700 0.012 0.000 2.543 63 S HA 0.758 5.228 4.470 0.000 0.000 0.271 63 S C -0.653 173.931 174.600 -0.027 0.000 1.148 63 S CA -0.943 57.255 58.200 -0.004 0.000 0.914 63 S CB 1.552 64.744 63.200 -0.013 0.000 1.096 63 S HN 0.805 nan 8.310 nan 0.000 0.471 64 G N 1.451 110.283 108.800 0.052 0.000 2.417 64 G HA2 0.591 4.551 3.960 0.000 0.000 0.320 64 G HA3 0.591 4.551 3.960 0.000 0.000 0.320 64 G C -0.075 174.931 174.900 0.177 0.000 1.204 64 G CA -0.468 44.729 45.100 0.162 0.000 0.923 64 G HN 1.148 nan 8.290 nan 0.000 0.466 65 S N 1.172 116.970 115.700 0.164 0.000 2.718 65 S HA 0.917 5.387 4.470 0.000 0.000 0.292 65 S C 0.594 175.285 174.600 0.152 0.000 1.125 65 S CA -0.077 58.197 58.200 0.123 0.000 1.013 65 S CB 1.213 64.444 63.200 0.050 0.000 1.192 65 S HN 2.418 nan 8.310 nan 0.000 0.535 66 G N -0.518 108.288 108.800 0.011 0.000 2.733 66 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 66 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 66 G C -0.396 174.353 174.900 -0.252 0.000 1.373 66 G CA -0.169 44.801 45.100 -0.217 0.000 0.838 66 G HN 1.603 nan 8.290 nan 0.000 0.588 67 S N -0.158 115.267 115.700 -0.459 0.000 2.607 67 S HA 0.943 5.413 4.470 0.000 0.000 0.273 67 S C 1.131 175.498 174.600 -0.389 0.000 1.148 67 S CA 1.245 59.317 58.200 -0.213 0.000 0.833 67 S CB 1.209 64.436 63.200 0.046 0.000 1.130 67 S HN 2.976 nan 8.310 nan 0.000 0.470 68 G N 2.076 110.864 108.800 -0.019 0.000 4.951 68 G HA2 -0.305 3.655 3.960 0.000 0.000 0.295 68 G HA3 -0.305 3.655 3.960 0.000 0.000 0.295 68 G C 0.852 175.759 174.900 0.011 0.000 1.540 68 G CA 1.158 46.244 45.100 -0.023 0.000 1.044 68 G HN 1.355 nan 8.290 nan 0.000 0.731 69 T N 0.642 115.084 114.554 -0.187 0.000 3.125 69 T HA 0.298 4.648 4.350 0.000 0.000 0.252 69 T C 0.076 174.721 174.700 -0.091 0.000 0.981 69 T CA 0.745 62.828 62.100 -0.028 0.000 1.069 69 T CB 0.352 69.202 68.868 -0.030 0.000 1.091 69 T HN 0.529 nan 8.240 nan 0.000 0.460 70 D N 1.621 121.812 120.400 -0.349 0.000 2.225 70 D HA 0.561 5.201 4.640 0.000 0.000 0.248 70 D C -1.050 174.953 176.300 -0.495 0.000 1.096 70 D CA -0.059 53.812 54.000 -0.215 0.000 0.863 70 D CB 1.172 41.900 40.800 -0.120 0.000 1.156 70 D HN 0.169 nan 8.370 nan 0.000 0.450 71 F N -0.310 119.710 119.950 0.118 0.000 2.650 71 F HA 0.498 5.025 4.527 0.000 0.000 0.320 71 F C 0.303 176.316 175.800 0.355 0.000 1.091 71 F CA -0.824 57.302 58.000 0.211 0.000 0.962 71 F CB 1.887 41.004 39.000 0.194 0.000 1.363 71 F HN -0.066 nan 8.300 nan 0.000 0.482 72 T N 2.096 116.988 114.554 0.563 0.000 2.921 72 T HA 0.436 4.786 4.350 0.000 0.000 0.297 72 T C -1.581 173.008 174.700 -0.185 0.000 1.013 72 T CA -0.402 61.843 62.100 0.240 0.000 0.990 72 T CB 1.796 70.710 68.868 0.076 0.000 1.023 72 T HN 0.464 nan 8.240 nan 0.000 0.447 73 L N 3.778 124.548 121.223 -0.756 0.000 2.268 73 L HA 0.511 4.851 4.340 0.000 0.000 0.289 73 L C -0.027 176.572 176.870 -0.452 0.000 1.064 73 L CA 0.464 54.710 54.840 -0.989 0.000 0.824 73 L CB 0.118 41.352 42.059 -1.375 0.000 1.202 73 L HN 0.679 nan 8.230 nan 0.000 0.433 74 T N 6.306 120.681 114.554 -0.299 0.000 2.895 74 T HA 0.653 5.003 4.350 0.000 0.000 0.283 74 T C 0.077 174.666 174.700 -0.185 0.000 1.014 74 T CA -0.133 61.850 62.100 -0.194 0.000 1.037 74 T CB 1.121 69.912 68.868 -0.129 0.000 1.006 74 T HN 0.447 nan 8.240 nan 0.000 0.468 75 I N 2.014 122.469 120.570 -0.192 0.000 2.834 75 I HA 0.093 4.263 4.170 0.000 0.000 0.276 75 I C 1.450 177.434 176.117 -0.221 0.000 1.522 75 I CA -0.529 60.623 61.300 -0.246 0.000 0.858 75 I CB 0.802 38.676 38.000 -0.210 0.000 1.585 75 I HN 0.695 nan 8.210 nan 0.000 0.574 76 S N 1.391 116.969 115.700 -0.202 0.000 2.421 76 S HA -0.192 4.278 4.470 0.000 0.000 0.239 76 S C 0.903 175.418 174.600 -0.141 0.000 1.054 76 S CA 1.518 59.627 58.200 -0.152 0.000 1.035 76 S CB -0.542 62.576 63.200 -0.136 0.000 0.840 76 S HN 0.719 nan 8.310 nan 0.000 0.475 77 S N -0.183 115.411 115.700 -0.178 0.000 2.595 77 S HA 0.822 5.292 4.470 0.000 0.000 0.281 77 S C -1.234 173.288 174.600 -0.129 0.000 1.117 77 S CA -0.988 57.132 58.200 -0.133 0.000 0.873 77 S CB 2.093 65.225 63.200 -0.114 0.000 1.108 77 S HN 0.387 nan 8.310 nan 0.000 0.477 78 L N 1.044 122.226 121.223 -0.068 0.000 2.505 78 L HA 0.647 4.987 4.340 0.000 0.000 0.259 78 L C -1.619 175.256 176.870 0.009 0.000 0.952 78 L CA -0.064 54.763 54.840 -0.023 0.000 0.840 78 L CB 2.003 44.051 42.059 -0.019 0.000 1.358 78 L HN 1.082 nan 8.230 nan 0.000 0.409 79 Q N 2.756 122.585 119.800 0.048 0.000 2.687 79 Q HA 0.448 4.788 4.340 0.000 0.000 0.295 79 Q C -2.690 173.380 176.000 0.116 0.000 0.920 79 Q CA -1.804 54.038 55.803 0.065 0.000 0.766 79 Q CB 1.339 30.103 28.738 0.043 0.000 1.467 79 Q HN 0.270 nan 8.270 nan 0.000 0.415 80 P HA -0.140 nan 4.420 nan 0.000 0.242 80 P C 0.728 178.131 177.300 0.172 0.000 1.197 80 P CA 1.065 64.291 63.100 0.209 0.000 0.765 80 P CB 0.068 31.872 31.700 0.175 0.000 0.936 81 E N 0.386 120.661 120.200 0.125 0.000 2.106 81 E HA -0.195 4.155 4.350 0.000 0.000 0.192 81 E C 0.784 177.486 176.600 0.169 0.000 0.984 81 E CA 1.217 57.686 56.400 0.115 0.000 0.806 81 E CB -0.862 28.893 29.700 0.091 0.000 0.750 81 E HN 0.132 nan 8.360 nan 0.000 0.458 82 D N 0.465 120.991 120.400 0.211 0.000 2.363 82 D HA -0.070 4.570 4.640 0.000 0.000 0.220 82 D C -0.036 176.432 176.300 0.280 0.000 0.994 82 D CA 0.110 54.275 54.000 0.275 0.000 0.890 82 D CB -0.520 40.464 40.800 0.307 0.000 0.906 82 D HN 0.219 nan 8.370 nan 0.000 0.530 83 F N 1.765 121.762 119.950 0.079 0.000 2.315 83 F HA 0.044 4.571 4.527 0.000 0.000 0.315 83 F C 0.432 176.228 175.800 -0.008 0.000 1.173 83 F CA -0.254 57.772 58.000 0.044 0.000 0.873 83 F CB -0.203 38.815 39.000 0.030 0.000 0.994 83 F HN -0.095 nan 8.300 nan 0.000 0.562 84 A N 2.994 125.870 122.820 0.094 0.000 2.564 84 A HA 0.633 4.953 4.320 0.000 0.000 0.291 84 A C -0.743 176.665 177.584 -0.293 0.000 1.102 84 A CA -0.788 51.178 52.037 -0.118 0.000 0.660 84 A CB 1.231 20.050 19.000 -0.301 0.000 1.283 84 A HN 0.240 nan 8.150 nan 0.000 0.430 85 T N 1.724 116.052 114.554 -0.377 0.000 2.874 85 T HA 0.504 4.854 4.350 0.000 0.000 0.321 85 T C -1.283 173.086 174.700 -0.552 0.000 1.075 85 T CA 0.277 62.150 62.100 -0.379 0.000 0.966 85 T CB -0.444 68.262 68.868 -0.270 0.000 1.001 85 T HN 0.338 nan 8.240 nan 0.000 0.476 86 Y N 2.388 122.558 120.300 -0.216 0.000 2.365 86 Y HA 0.377 4.927 4.550 0.000 0.000 0.340 86 Y C -0.005 175.857 175.900 -0.064 0.000 1.016 86 Y CA -0.815 57.245 58.100 -0.067 0.000 1.196 86 Y CB 0.386 38.852 38.460 0.010 0.000 1.167 86 Y HN 0.576 nan 8.280 nan 0.000 0.509 87 Y N 2.372 122.942 120.300 0.450 0.000 2.341 87 Y HA 0.413 4.963 4.550 0.000 0.000 0.338 87 Y C 0.183 176.274 175.900 0.319 0.000 0.965 87 Y CA -1.391 56.951 58.100 0.404 0.000 1.108 87 Y CB 1.064 39.805 38.460 0.468 0.000 1.180 87 Y HN 0.686 nan 8.280 nan 0.000 0.458 88 c N 2.292 121.012 118.600 0.201 0.000 2.539 88 c HA 0.626 5.196 4.570 0.000 0.000 0.392 88 c C -0.123 173.774 174.090 -0.320 0.000 1.269 88 c CA -0.526 55.566 56.329 -0.395 0.000 2.250 88 c CB 0.641 42.608 42.510 -0.905 0.000 2.584 88 c HN 0.901 nan 8.230 nan 0.000 0.589 89 Q N 0.679 120.198 119.800 -0.467 0.000 2.587 89 Q HA 0.413 4.753 4.340 0.000 0.000 0.293 89 Q C -1.549 174.217 176.000 -0.391 0.000 1.083 89 Q CA -0.403 55.040 55.803 -0.599 0.000 0.792 89 Q CB 1.987 30.257 28.738 -0.780 0.000 1.484 89 Q HN 0.901 nan 8.270 nan 0.000 0.446 90 Q N 1.423 121.048 119.800 -0.292 0.000 2.616 90 Q HA 0.170 4.510 4.340 0.000 0.000 0.250 90 Q C -0.692 175.283 176.000 -0.042 0.000 0.991 90 Q CA 0.001 55.718 55.803 -0.142 0.000 0.707 90 Q CB 1.324 29.993 28.738 -0.114 0.000 1.247 90 Q HN 0.771 nan 8.270 nan 0.000 0.491 91 S N 3.329 119.039 115.700 0.017 0.000 2.653 91 S HA -0.085 4.385 4.470 0.000 0.000 0.233 91 S C 0.985 175.561 174.600 -0.040 0.000 0.970 91 S CA 0.451 58.675 58.200 0.040 0.000 0.947 91 S CB -0.153 63.126 63.200 0.131 0.000 0.771 91 S HN 0.688 nan 8.310 nan 0.000 0.538 92 Y N 1.685 121.894 120.300 -0.152 0.000 2.117 92 Y HA 0.260 4.810 4.550 0.000 0.000 0.277 92 Y C 1.299 177.043 175.900 -0.260 0.000 1.104 92 Y CA 1.456 59.383 58.100 -0.288 0.000 1.089 92 Y CB -0.415 37.943 38.460 -0.171 0.000 0.999 92 Y HN 0.356 nan 8.280 nan 0.000 0.480 93 S N 0.791 116.507 115.700 0.026 0.000 2.566 93 S HA 0.257 4.727 4.470 0.000 0.000 0.324 93 S C -0.759 173.817 174.600 -0.039 0.000 1.081 93 S CA -0.553 57.607 58.200 -0.066 0.000 1.105 93 S CB -0.178 63.076 63.200 0.090 0.000 0.981 93 S HN 0.475 nan 8.310 nan 0.000 0.464 94 T N 4.303 118.808 114.554 -0.082 0.000 2.822 94 T HA 0.256 4.606 4.350 0.000 0.000 0.288 94 T C -2.422 172.263 174.700 -0.024 0.000 0.991 94 T CA -0.816 61.255 62.100 -0.048 0.000 1.176 94 T CB -0.285 68.550 68.868 -0.056 0.000 0.951 94 T HN 0.441 nan 8.240 nan 0.000 0.526 95 P HA 0.344 nan 4.420 nan 0.000 0.288 95 P C -0.775 176.529 177.300 0.006 0.000 1.267 95 P CA -1.005 62.095 63.100 -0.001 0.000 0.815 95 P CB 0.463 32.168 31.700 0.009 0.000 0.989 96 N N 0.677 119.378 118.700 0.001 0.000 2.380 96 N HA 0.055 4.795 4.740 0.000 0.000 0.292 96 N C 0.536 176.057 175.510 0.017 0.000 1.302 96 N CA 0.223 53.267 53.050 -0.010 0.000 1.007 96 N CB -0.981 37.497 38.487 -0.015 0.000 1.408 96 N HN 0.438 nan 8.380 nan 0.000 0.487 97 T N -1.338 113.222 114.554 0.010 0.000 2.701 97 T HA 0.378 4.728 4.350 0.000 0.000 0.303 97 T C -0.021 174.686 174.700 0.012 0.000 1.030 97 T CA -0.230 61.902 62.100 0.053 0.000 1.010 97 T CB 0.502 69.388 68.868 0.031 0.000 1.007 97 T HN 0.232 nan 8.240 nan 0.000 0.532 98 F N -1.364 118.557 119.950 -0.048 0.000 2.664 98 F HA 0.681 5.208 4.527 0.000 0.000 0.329 98 F C 0.892 176.686 175.800 -0.009 0.000 1.090 98 F CA -0.457 57.514 58.000 -0.048 0.000 0.978 98 F CB 1.947 40.882 39.000 -0.109 0.000 1.378 98 F HN 0.964 nan 8.300 nan 0.000 0.495 99 G N -0.326 108.662 108.800 0.314 0.000 2.736 99 G HA2 0.460 4.420 3.960 0.000 0.000 0.229 99 G HA3 0.460 4.420 3.960 0.000 0.000 0.229 99 G C -0.997 174.122 174.900 0.364 0.000 1.380 99 G CA -0.441 44.819 45.100 0.268 0.000 1.040 99 G HN 0.496 nan 8.290 nan 0.000 0.568 100 Q N -0.404 119.601 119.800 0.343 0.000 2.144 100 Q HA 0.382 4.722 4.340 0.000 0.000 0.305 100 Q C 0.488 176.658 176.000 0.283 0.000 0.876 100 Q CA -0.003 56.015 55.803 0.358 0.000 1.130 100 Q CB 0.398 29.259 28.738 0.204 0.000 1.267 100 Q HN 1.637 nan 8.270 nan 0.000 0.433 101 G N 1.195 110.107 108.800 0.186 0.000 2.915 101 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 101 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 101 G C -0.740 174.126 174.900 -0.056 0.000 1.414 101 G CA -0.044 44.895 45.100 -0.268 0.000 1.053 101 G HN 0.248 nan 8.290 nan 0.000 0.598 102 T N 3.463 118.003 114.554 -0.023 0.000 2.809 102 T HA 0.389 4.739 4.350 0.000 0.000 0.296 102 T C 0.550 175.270 174.700 0.035 0.000 1.015 102 T CA -0.638 61.489 62.100 0.045 0.000 0.954 102 T CB 0.877 69.801 68.868 0.093 0.000 0.950 102 T HN 0.566 nan 8.240 nan 0.000 0.450 103 K N 3.074 123.471 120.400 -0.005 0.000 2.294 103 K HA 0.227 4.547 4.320 0.000 0.000 0.288 103 K C -0.371 176.202 176.600 -0.045 0.000 1.072 103 K CA -0.181 56.086 56.287 -0.034 0.000 0.960 103 K CB 0.272 32.750 32.500 -0.036 0.000 1.043 103 K HN 0.317 nan 8.250 nan 0.000 0.455 104 V N 5.116 125.012 119.914 -0.030 0.000 2.353 104 V HA 0.069 4.189 4.120 0.000 0.000 0.264 104 V C 0.395 176.324 176.094 -0.275 0.000 1.049 104 V CA -0.371 61.903 62.300 -0.043 0.000 0.896 104 V CB 0.564 32.486 31.823 0.165 0.000 1.025 104 V HN 0.604 nan 8.190 nan 0.000 0.475 105 E N 3.479 123.473 120.200 -0.344 0.000 2.250 105 E HA 0.591 4.941 4.350 0.000 0.000 0.265 105 E C -0.646 175.776 176.600 -0.296 0.000 1.033 105 E CA -0.676 55.378 56.400 -0.576 0.000 0.888 105 E CB 2.764 32.217 29.700 -0.411 0.000 1.151 105 E HN 0.355 nan 8.360 nan 0.000 0.412 106 I N 0.000 120.435 120.570 -0.225 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 106 I CB 0.000 38.035 38.000 0.059 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494