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 1rei_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDII KYLNWYQQTP GKAPKLLIYE DATA SEQUENCE ASNLQAGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQQ YQSLPYTFGQ DATA SEQUENCE GTKLQIT 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 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.012 54.000 0.021 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.871 122.457 120.570 0.027 0.000 2.365 2 I HA 0.231 4.403 4.170 0.002 0.000 0.291 2 I C 0.353 176.485 176.117 0.024 0.000 1.004 2 I CA -0.398 60.916 61.300 0.023 0.000 1.311 2 I CB 1.542 39.553 38.000 0.018 0.000 1.401 2 I HN 0.233 nan 8.210 nan 0.000 0.491 3 Q N 6.972 126.787 119.800 0.025 0.000 2.230 3 Q HA 0.450 4.792 4.340 0.002 0.000 0.253 3 Q C -1.209 174.809 176.000 0.030 0.000 0.919 3 Q CA -0.584 55.237 55.803 0.031 0.000 0.908 3 Q CB 1.872 30.629 28.738 0.032 0.000 1.245 3 Q HN 0.492 nan 8.270 nan 0.000 0.437 4 M N 2.714 122.336 119.600 0.037 0.000 2.190 4 M HA 0.301 4.782 4.480 0.002 0.000 0.312 4 M C -0.812 175.521 176.300 0.056 0.000 0.990 4 M CA -0.502 54.817 55.300 0.033 0.000 0.927 4 M CB 1.658 34.263 32.600 0.008 0.000 1.571 4 M HN 0.364 nan 8.290 nan 0.000 0.427 5 T N 3.119 117.709 114.554 0.061 0.000 2.756 5 T HA 0.406 4.758 4.350 0.002 0.000 0.290 5 T C -0.287 174.471 174.700 0.095 0.000 0.985 5 T CA -0.358 61.786 62.100 0.075 0.000 0.955 5 T CB 1.258 70.166 68.868 0.066 0.000 0.930 5 T HN 0.587 nan 8.240 nan 0.000 0.451 6 Q N 2.288 122.153 119.800 0.109 0.000 2.282 6 Q HA 0.684 5.025 4.340 0.002 0.000 0.260 6 Q C -0.971 175.107 176.000 0.131 0.000 0.964 6 Q CA -0.491 55.397 55.803 0.142 0.000 0.880 6 Q CB 1.249 30.080 28.738 0.155 0.000 1.286 6 Q HN 0.620 nan 8.270 nan 0.000 0.445 7 S N 3.624 119.413 115.700 0.149 0.000 2.537 7 S HA 0.631 5.102 4.470 0.002 0.000 0.270 7 S C -2.723 171.949 174.600 0.119 0.000 1.142 7 S CA -1.355 56.914 58.200 0.115 0.000 0.870 7 S CB 1.431 64.686 63.200 0.092 0.000 1.112 7 S HN 0.588 nan 8.310 nan 0.000 0.466 8 P HA 0.182 nan 4.420 nan 0.000 0.282 8 P C 0.430 177.778 177.300 0.080 0.000 1.286 8 P CA -0.054 63.092 63.100 0.076 0.000 0.777 8 P CB 0.381 32.115 31.700 0.057 0.000 1.184 9 S N -2.374 113.365 115.700 0.065 0.000 2.497 9 S HA 0.160 4.631 4.470 0.002 0.000 0.218 9 S C 0.679 175.311 174.600 0.053 0.000 1.023 9 S CA 0.573 58.810 58.200 0.062 0.000 0.913 9 S CB -0.387 62.847 63.200 0.057 0.000 0.800 9 S HN 0.757 nan 8.310 nan 0.000 0.505 10 S N -0.242 115.488 115.700 0.050 0.000 2.565 10 S HA 0.731 5.203 4.470 0.002 0.000 0.269 10 S C -1.714 172.911 174.600 0.043 0.000 1.153 10 S CA -0.775 57.453 58.200 0.048 0.000 0.835 10 S CB 1.490 64.714 63.200 0.040 0.000 1.122 10 S HN 0.654 nan 8.310 nan 0.000 0.462 11 L N 1.727 122.976 121.223 0.042 0.000 2.611 11 L HA 0.632 4.974 4.340 0.002 0.000 0.260 11 L C -1.490 175.399 176.870 0.032 0.000 0.924 11 L CA -0.089 54.771 54.840 0.033 0.000 0.901 11 L CB 2.112 44.191 42.059 0.033 0.000 1.369 11 L HN 0.841 nan 8.230 nan 0.000 0.415 12 S N 3.129 118.841 115.700 0.021 0.000 2.454 12 S HA 0.935 5.406 4.470 0.002 0.000 0.306 12 S C -0.266 174.338 174.600 0.006 0.000 1.100 12 S CA -0.223 57.988 58.200 0.017 0.000 1.087 12 S CB 1.776 64.985 63.200 0.016 0.000 1.019 12 S HN 0.780 nan 8.310 nan 0.000 0.480 13 A N 2.310 125.132 122.820 0.003 0.000 2.475 13 A HA 0.979 5.301 4.320 0.002 0.000 0.281 13 A C -0.415 177.166 177.584 -0.005 0.000 1.263 13 A CA -0.790 51.242 52.037 -0.009 0.000 0.776 13 A CB 1.175 20.160 19.000 -0.024 0.000 1.347 13 A HN 0.957 nan 8.150 nan 0.000 0.443 14 S N -1.420 114.272 115.700 -0.013 0.000 2.661 14 S HA 0.707 5.179 4.470 0.002 0.000 0.285 14 S C -0.374 174.214 174.600 -0.019 0.000 1.138 14 S CA -0.046 58.148 58.200 -0.010 0.000 0.855 14 S CB 0.763 63.958 63.200 -0.008 0.000 1.136 14 S HN 2.148 nan 8.310 nan 0.000 0.484 15 V N 0.050 119.954 119.914 -0.016 0.000 2.834 15 V HA 0.692 4.813 4.120 0.002 0.000 0.301 15 V C 1.267 177.342 176.094 -0.032 0.000 1.066 15 V CA 0.923 63.209 62.300 -0.022 0.000 1.052 15 V CB 0.083 31.900 31.823 -0.010 0.000 1.021 15 V HN 2.319 nan 8.190 nan 0.000 0.480 16 G N 3.296 112.069 108.800 -0.045 0.000 2.284 16 G HA2 -0.238 3.723 3.960 0.002 0.000 0.261 16 G HA3 -0.238 3.723 3.960 0.002 0.000 0.261 16 G C 0.093 174.952 174.900 -0.068 0.000 0.997 16 G CA 0.486 45.553 45.100 -0.056 0.000 0.621 16 G HN 0.929 nan 8.290 nan 0.000 0.534 17 D N 0.049 120.409 120.400 -0.067 0.000 2.358 17 D HA 0.462 5.104 4.640 0.002 0.000 0.244 17 D C 0.835 177.075 176.300 -0.101 0.000 1.163 17 D CA -0.313 53.645 54.000 -0.070 0.000 0.945 17 D CB 0.531 41.298 40.800 -0.055 0.000 1.152 17 D HN 0.340 nan 8.370 nan 0.000 0.451 18 R N 0.643 121.083 120.500 -0.100 0.000 2.297 18 R HA 0.444 4.786 4.340 0.002 0.000 0.308 18 R C -1.194 175.033 176.300 -0.122 0.000 1.029 18 R CA -0.497 55.525 56.100 -0.129 0.000 0.929 18 R CB 0.632 30.863 30.300 -0.115 0.000 1.046 18 R HN 0.135 nan 8.270 nan 0.000 0.461 19 V N 3.132 122.949 119.914 -0.161 0.000 2.628 19 V HA 0.400 4.521 4.120 0.002 0.000 0.306 19 V C -0.416 175.577 176.094 -0.170 0.000 1.045 19 V CA -0.494 61.724 62.300 -0.137 0.000 0.905 19 V CB 2.384 34.126 31.823 -0.134 0.000 0.997 19 V HN 0.812 nan 8.190 nan 0.000 0.436 20 T N 5.431 119.919 114.554 -0.110 0.000 2.881 20 T HA 0.621 4.972 4.350 0.002 0.000 0.291 20 T C -0.707 173.977 174.700 -0.027 0.000 0.990 20 T CA -0.157 61.882 62.100 -0.101 0.000 0.976 20 T CB 1.080 69.901 68.868 -0.078 0.000 0.970 20 T HN 0.646 nan 8.240 nan 0.000 0.438 21 I N 2.185 122.759 120.570 0.007 0.000 2.474 21 I HA 0.833 5.004 4.170 0.002 0.000 0.294 21 I C 0.086 176.326 176.117 0.204 0.000 1.005 21 I CA -0.271 61.097 61.300 0.113 0.000 1.113 21 I CB 2.062 40.150 38.000 0.146 0.000 1.289 21 I HN 0.609 nan 8.210 nan 0.000 0.436 22 T N 2.767 117.479 114.554 0.263 0.000 2.949 22 T HA 0.734 5.086 4.350 0.002 0.000 0.287 22 T C -0.654 174.299 174.700 0.421 0.000 1.034 22 T CA -0.700 61.618 62.100 0.364 0.000 1.018 22 T CB 1.416 70.413 68.868 0.215 0.000 1.135 22 T HN 0.769 nan 8.240 nan 0.000 0.532 23 c N 1.454 120.300 118.600 0.409 0.000 2.551 23 c HA 0.574 5.146 4.570 0.002 0.000 0.332 23 c C -0.477 173.748 174.090 0.225 0.000 1.139 23 c CA -0.614 55.857 56.329 0.237 0.000 1.328 23 c CB 1.260 43.792 42.510 0.036 0.000 1.903 23 c HN 0.999 nan 8.230 nan 0.000 0.459 24 Q N 1.870 121.758 119.800 0.147 0.000 2.256 24 Q HA 0.732 5.074 4.340 0.002 0.000 0.257 24 Q C -0.197 175.859 176.000 0.094 0.000 0.936 24 Q CA -0.052 55.824 55.803 0.122 0.000 0.903 24 Q CB 1.814 30.601 28.738 0.082 0.000 1.263 24 Q HN 0.874 nan 8.270 nan 0.000 0.440 25 A N 0.860 123.743 122.820 0.104 0.000 2.294 25 A HA 0.487 4.808 4.320 0.002 0.000 0.330 25 A C 0.432 178.045 177.584 0.049 0.000 1.133 25 A CA -0.467 51.610 52.037 0.067 0.000 0.836 25 A CB 0.913 19.963 19.000 0.085 0.000 1.190 25 A HN 0.829 nan 8.150 nan 0.000 0.492 26 S N -0.391 115.330 115.700 0.035 0.000 2.577 26 S HA 0.287 4.759 4.470 0.002 0.000 0.219 26 S C 0.211 174.825 174.600 0.024 0.000 0.962 26 S CA 0.282 58.498 58.200 0.028 0.000 0.921 26 S CB -0.281 62.934 63.200 0.026 0.000 0.789 26 S HN 0.814 nan 8.310 nan 0.000 0.497 27 Q N 0.576 120.392 119.800 0.026 0.000 2.386 27 Q HA 0.249 4.590 4.340 0.002 0.000 0.274 27 Q C -2.035 173.982 176.000 0.028 0.000 1.011 27 Q CA -0.596 55.220 55.803 0.022 0.000 0.867 27 Q CB 1.361 30.111 28.738 0.021 0.000 1.409 27 Q HN 0.099 nan 8.270 nan 0.000 0.395 28 D N 3.402 123.815 120.400 0.021 0.000 2.854 28 D HA -0.078 4.564 4.640 0.002 0.000 0.243 28 D C 0.561 176.882 176.300 0.034 0.000 1.243 28 D CA 0.886 54.900 54.000 0.022 0.000 0.883 28 D CB 0.276 41.082 40.800 0.010 0.000 1.145 28 D HN 0.526 nan 8.370 nan 0.000 0.555 29 I N 1.573 122.173 120.570 0.050 0.000 4.025 29 I HA 0.202 4.373 4.170 0.002 0.000 0.336 29 I C 1.398 177.518 176.117 0.005 0.000 1.390 29 I CA -0.515 60.807 61.300 0.037 0.000 1.099 29 I CB -0.112 37.878 38.000 -0.016 0.000 1.049 29 I HN 0.381 nan 8.210 nan 0.000 0.394 30 I N 1.375 121.937 120.570 -0.013 0.000 4.833 30 I HA -0.436 3.735 4.170 0.002 0.000 0.040 30 I C 1.132 177.107 176.117 -0.237 0.000 0.633 30 I CA 2.321 63.549 61.300 -0.119 0.000 0.488 30 I CB -0.953 36.974 38.000 -0.121 0.000 0.496 30 I HN 0.535 nan 8.210 nan 0.000 0.152 31 K N 0.001 120.044 120.400 -0.595 0.000 2.684 31 K HA 0.274 4.595 4.320 0.002 0.000 0.189 31 K C -1.017 175.256 176.600 -0.545 0.000 1.154 31 K CA -0.218 55.798 56.287 -0.451 0.000 1.109 31 K CB 0.352 32.590 32.500 -0.437 0.000 0.826 31 K HN 0.399 nan 8.250 nan 0.000 0.501 32 Y N 1.783 121.818 120.300 -0.441 0.000 2.804 32 Y HA 0.478 5.029 4.550 0.002 0.000 0.330 32 Y C -0.591 174.718 175.900 -0.985 0.000 1.092 32 Y CA -0.947 56.583 58.100 -0.951 0.000 1.315 32 Y CB 0.965 38.672 38.460 -1.256 0.000 1.188 32 Y HN 0.158 nan 8.280 nan 0.000 0.512 33 L N 2.988 123.891 121.223 -0.533 0.000 2.464 33 L HA 0.529 4.870 4.340 0.002 0.000 0.266 33 L C -1.318 175.388 176.870 -0.273 0.000 0.965 33 L CA -0.329 54.194 54.840 -0.530 0.000 0.833 33 L CB 1.854 43.278 42.059 -1.058 0.000 1.296 33 L HN 0.457 nan 8.230 nan 0.000 0.405 34 N N 3.060 121.620 118.700 -0.233 0.000 2.361 34 N HA 0.511 5.252 4.740 0.002 0.000 0.302 34 N C -1.876 173.449 175.510 -0.308 0.000 1.074 34 N CA -0.530 52.414 53.050 -0.176 0.000 0.850 34 N CB 1.363 39.781 38.487 -0.114 0.000 1.228 34 N HN 0.417 nan 8.380 nan 0.000 0.491 35 W N 1.860 123.032 121.300 -0.214 0.000 2.529 35 W HA 0.418 5.079 4.660 0.002 0.000 0.321 35 W C -0.824 175.517 176.519 -0.297 0.000 1.047 35 W CA -0.491 56.751 57.345 -0.172 0.000 1.216 35 W CB 0.838 30.189 29.460 -0.180 0.000 1.357 35 W HN 0.386 nan 8.180 nan 0.000 0.489 36 Y N 1.585 122.052 120.300 0.279 0.000 2.468 36 Y HA 0.358 4.909 4.550 0.002 0.000 0.342 36 Y C 0.085 176.058 175.900 0.122 0.000 1.021 36 Y CA -1.081 57.149 58.100 0.216 0.000 1.079 36 Y CB 2.137 40.787 38.460 0.316 0.000 1.226 36 Y HN 0.286 nan 8.280 nan 0.000 0.460 37 Q N 2.822 122.704 119.800 0.136 0.000 2.353 37 Q HA 0.393 4.735 4.340 0.002 0.000 0.268 37 Q C -1.641 174.323 176.000 -0.060 0.000 1.045 37 Q CA -0.896 54.795 55.803 -0.187 0.000 0.811 37 Q CB 1.967 30.546 28.738 -0.265 0.000 1.305 37 Q HN 0.787 nan 8.270 nan 0.000 0.447 38 Q N 2.881 122.600 119.800 -0.135 0.000 2.337 38 Q HA 0.329 4.671 4.340 0.002 0.000 0.260 38 Q C -1.324 174.632 176.000 -0.073 0.000 0.982 38 Q CA -0.424 55.365 55.803 -0.023 0.000 0.734 38 Q CB 1.589 30.398 28.738 0.120 0.000 1.272 38 Q HN 0.794 nan 8.270 nan 0.000 0.461 39 T N 2.407 116.928 114.554 -0.054 0.000 2.849 39 T HA 0.422 4.774 4.350 0.002 0.000 0.284 39 T C -2.383 172.311 174.700 -0.010 0.000 1.004 39 T CA -1.386 60.695 62.100 -0.031 0.000 1.021 39 T CB 0.535 69.394 68.868 -0.015 0.000 1.013 39 T HN 0.453 nan 8.240 nan 0.000 0.527 40 P HA 0.245 nan 4.420 nan 0.000 0.271 40 P C 1.074 178.374 177.300 0.001 0.000 1.220 40 P CA 0.339 63.441 63.100 0.003 0.000 0.768 40 P CB 0.320 32.025 31.700 0.008 0.000 0.848 41 G N 1.800 110.599 108.800 -0.002 0.000 2.196 41 G HA2 -0.240 3.721 3.960 0.002 0.000 0.268 41 G HA3 -0.240 3.721 3.960 0.002 0.000 0.268 41 G C 0.286 175.181 174.900 -0.010 0.000 0.975 41 G CA 0.431 45.527 45.100 -0.007 0.000 0.648 41 G HN 0.562 nan 8.290 nan 0.000 0.538 42 K N -0.219 120.176 120.400 -0.009 0.000 2.354 42 K HA 0.851 5.172 4.320 0.002 0.000 0.238 42 K C 0.277 176.869 176.600 -0.013 0.000 1.068 42 K CA -0.180 56.102 56.287 -0.008 0.000 0.925 42 K CB 0.993 33.491 32.500 -0.003 0.000 1.286 42 K HN 0.658 nan 8.250 nan 0.000 0.500 43 A N 2.201 125.016 122.820 -0.009 0.000 2.309 43 A HA 0.451 4.773 4.320 0.002 0.000 0.298 43 A C -2.113 175.473 177.584 0.004 0.000 1.165 43 A CA -1.394 50.634 52.037 -0.014 0.000 0.821 43 A CB -0.513 18.484 19.000 -0.005 0.000 1.102 43 A HN 0.448 nan 8.150 nan 0.000 0.500 44 P HA -0.068 nan 4.420 nan 0.000 0.266 44 P C -0.722 176.658 177.300 0.133 0.000 1.162 44 P CA 0.505 63.643 63.100 0.064 0.000 0.758 44 P CB 0.370 32.069 31.700 -0.003 0.000 0.774 45 K N 2.866 123.375 120.400 0.181 0.000 2.426 45 K HA 0.315 4.636 4.320 0.002 0.000 0.254 45 K C -0.695 176.000 176.600 0.157 0.000 0.936 45 K CA -1.193 55.177 56.287 0.138 0.000 0.801 45 K CB 1.160 33.685 32.500 0.043 0.000 1.139 45 K HN 0.272 nan 8.250 nan 0.000 0.424 46 L N 6.267 127.535 121.223 0.075 0.000 2.597 46 L HA 0.041 4.383 4.340 0.002 0.000 0.271 46 L C 0.529 177.329 176.870 -0.117 0.000 1.157 46 L CA 0.600 55.331 54.840 -0.181 0.000 0.928 46 L CB 0.145 42.110 42.059 -0.156 0.000 1.216 46 L HN 0.794 nan 8.230 nan 0.000 0.481 47 L N 5.403 126.552 121.223 -0.124 0.000 2.298 47 L HA 0.262 4.604 4.340 0.002 0.000 0.209 47 L C 0.226 177.117 176.870 0.035 0.000 1.084 47 L CA 0.346 55.149 54.840 -0.062 0.000 0.816 47 L CB 0.061 42.072 42.059 -0.081 0.000 0.967 47 L HN 0.483 nan 8.230 nan 0.000 0.460 48 I N -1.353 119.265 120.570 0.080 0.000 2.644 48 I HA 0.243 4.414 4.170 0.002 0.000 0.291 48 I C -1.432 174.794 176.117 0.182 0.000 1.180 48 I CA -0.520 60.895 61.300 0.192 0.000 1.040 48 I CB 2.750 40.947 38.000 0.328 0.000 1.255 48 I HN -0.161 nan 8.210 nan 0.000 0.422 49 Y N 5.210 125.548 120.300 0.063 0.000 2.462 49 Y HA 0.450 5.002 4.550 0.002 0.000 0.346 49 Y C 0.311 176.280 175.900 0.116 0.000 0.976 49 Y CA -0.952 57.169 58.100 0.035 0.000 1.044 49 Y CB 1.568 40.021 38.460 -0.013 0.000 1.230 49 Y HN 0.710 nan 8.280 nan 0.000 0.455 50 E N 4.675 124.473 120.200 -0.669 0.000 2.183 50 E HA -0.313 4.038 4.350 0.002 0.000 0.196 50 E C 0.833 177.340 176.600 -0.156 0.000 1.364 50 E CA 0.714 56.853 56.400 -0.435 0.000 0.700 50 E CB -1.129 28.216 29.700 -0.592 0.000 1.106 50 E HN 1.272 nan 8.360 nan 0.000 0.347 51 A N -0.799 121.982 122.820 -0.065 0.000 1.692 51 A HA -0.453 3.869 4.320 0.002 0.000 0.227 51 A C 1.678 179.389 177.584 0.212 0.000 0.391 51 A CA 2.916 55.023 52.037 0.117 0.000 1.099 51 A CB -2.099 16.983 19.000 0.138 0.000 1.456 51 A HN 1.062 nan 8.150 nan 0.000 0.714 52 S N -0.837 114.939 115.700 0.126 0.000 2.506 52 S HA 0.205 4.677 4.470 0.002 0.000 0.219 52 S C 0.401 175.080 174.600 0.131 0.000 1.031 52 S CA 0.251 58.528 58.200 0.128 0.000 0.911 52 S CB 0.057 63.309 63.200 0.088 0.000 0.812 52 S HN 0.662 nan 8.310 nan 0.000 0.497 53 N N 3.161 121.950 118.700 0.148 0.000 2.500 53 N HA 0.330 5.072 4.740 0.002 0.000 0.236 53 N C -0.597 175.018 175.510 0.176 0.000 1.022 53 N CA -0.120 53.030 53.050 0.168 0.000 0.935 53 N CB 0.855 39.483 38.487 0.234 0.000 1.147 53 N HN 0.347 nan 8.380 nan 0.000 0.512 54 L N 1.547 122.851 121.223 0.135 0.000 2.769 54 L HA -0.196 4.146 4.340 0.002 0.000 0.293 54 L C 1.026 177.945 176.870 0.083 0.000 1.224 54 L CA 0.875 55.778 54.840 0.104 0.000 0.906 54 L CB -0.205 41.912 42.059 0.097 0.000 1.193 54 L HN 0.347 nan 8.230 nan 0.000 0.488 55 Q N 2.150 121.984 119.800 0.056 0.000 2.169 55 Q HA 0.601 4.942 4.340 0.002 0.000 0.234 55 Q C -0.130 175.878 176.000 0.013 0.000 0.980 55 Q CA -0.387 55.429 55.803 0.021 0.000 0.941 55 Q CB 1.587 30.324 28.738 -0.001 0.000 1.199 55 Q HN 0.690 nan 8.270 nan 0.000 0.496 56 A N 0.161 122.981 122.820 -0.001 0.000 2.511 56 A HA 0.439 4.761 4.320 0.002 0.000 0.242 56 A C 1.042 178.631 177.584 0.009 0.000 1.069 56 A CA 0.706 52.746 52.037 0.005 0.000 0.763 56 A CB -0.946 18.051 19.000 -0.005 0.000 1.001 56 A HN 1.138 nan 8.150 nan 0.000 0.498 57 G N 1.030 109.842 108.800 0.019 0.000 2.196 57 G HA2 -0.201 3.760 3.960 0.002 0.000 0.268 57 G HA3 -0.201 3.760 3.960 0.002 0.000 0.268 57 G C 0.306 175.227 174.900 0.036 0.000 0.975 57 G CA 0.427 45.543 45.100 0.027 0.000 0.648 57 G HN 1.353 nan 8.290 nan 0.000 0.538 58 V N 2.978 122.911 119.914 0.033 0.000 2.546 58 V HA 0.448 4.570 4.120 0.002 0.000 0.284 58 V C -0.740 175.429 176.094 0.124 0.000 1.050 58 V CA -1.203 61.111 62.300 0.023 0.000 0.981 58 V CB 1.369 33.166 31.823 -0.043 0.000 0.990 58 V HN 0.255 nan 8.190 nan 0.000 0.474 59 P HA 0.129 nan 4.420 nan 0.000 0.272 59 P C 0.433 177.899 177.300 0.276 0.000 1.240 59 P CA -0.151 63.105 63.100 0.260 0.000 0.791 59 P CB 0.807 32.689 31.700 0.302 0.000 0.978 60 S N -0.333 115.450 115.700 0.139 0.000 2.548 60 S HA 0.023 4.494 4.470 0.002 0.000 0.215 60 S C 1.529 176.135 174.600 0.010 0.000 0.976 60 S CA -0.076 58.173 58.200 0.082 0.000 0.908 60 S CB -0.385 62.839 63.200 0.040 0.000 0.781 60 S HN 0.366 nan 8.310 nan 0.000 0.519 61 R N 0.159 120.628 120.500 -0.052 0.000 2.249 61 R HA -0.051 4.291 4.340 0.002 0.000 0.230 61 R C -0.248 175.770 176.300 -0.469 0.000 1.121 61 R CA 0.672 56.622 56.100 -0.249 0.000 0.997 61 R CB -0.532 29.528 30.300 -0.400 0.000 0.867 61 R HN 0.327 nan 8.270 nan 0.000 0.465 62 F N 1.380 121.244 119.950 -0.143 0.000 2.427 62 F HA 0.216 4.744 4.527 0.002 0.000 0.352 62 F C 0.587 176.271 175.800 -0.192 0.000 1.100 62 F CA -0.583 57.268 58.000 -0.248 0.000 1.191 62 F CB 1.132 40.087 39.000 -0.074 0.000 1.128 62 F HN -0.130 nan 8.300 nan 0.000 0.533 63 S N 0.612 116.224 115.700 -0.147 0.000 2.569 63 S HA 0.884 5.355 4.470 0.002 0.000 0.280 63 S C -0.404 174.132 174.600 -0.108 0.000 1.111 63 S CA -1.067 57.092 58.200 -0.068 0.000 0.887 63 S CB 1.798 64.947 63.200 -0.086 0.000 1.095 63 S HN 0.900 nan 8.310 nan 0.000 0.476 64 G N 0.499 109.317 108.800 0.029 0.000 2.453 64 G HA2 0.713 4.674 3.960 0.002 0.000 0.323 64 G HA3 0.713 4.674 3.960 0.002 0.000 0.323 64 G C -0.759 174.209 174.900 0.113 0.000 1.198 64 G CA -0.790 44.361 45.100 0.084 0.000 0.959 64 G HN 1.121 nan 8.290 nan 0.000 0.482 65 S N -0.985 114.807 115.700 0.153 0.000 2.618 65 S HA 0.963 5.434 4.470 0.002 0.000 0.277 65 S C -0.304 174.425 174.600 0.216 0.000 1.138 65 S CA -0.357 57.934 58.200 0.153 0.000 0.844 65 S CB 2.101 65.336 63.200 0.059 0.000 1.127 65 S HN 2.271 nan 8.310 nan 0.000 0.474 66 G N 0.173 109.044 108.800 0.118 0.000 2.368 66 G HA2 0.511 4.473 3.960 0.002 0.000 0.303 66 G HA3 0.511 4.473 3.960 0.002 0.000 0.303 66 G C -1.122 173.678 174.900 -0.166 0.000 1.590 66 G CA -0.146 44.897 45.100 -0.096 0.000 0.938 66 G HN 1.772 nan 8.290 nan 0.000 0.675 67 S N -0.464 114.987 115.700 -0.415 0.000 2.579 67 S HA 0.973 5.444 4.470 0.002 0.000 0.272 67 S C 0.833 175.180 174.600 -0.421 0.000 1.141 67 S CA 0.409 58.456 58.200 -0.255 0.000 0.843 67 S CB 1.586 64.700 63.200 -0.143 0.000 1.122 67 S HN 2.881 nan 8.310 nan 0.000 0.468 68 G N 1.686 110.355 108.800 -0.218 0.000 2.720 68 G HA2 -0.348 3.613 3.960 0.002 0.000 0.293 68 G HA3 -0.348 3.613 3.960 0.002 0.000 0.293 68 G C 0.836 175.679 174.900 -0.095 0.000 1.256 68 G CA 1.554 46.559 45.100 -0.158 0.000 0.974 68 G HN 2.075 nan 8.290 nan 0.000 0.551 69 T N -2.405 112.060 114.554 -0.148 0.000 2.959 69 T HA 0.432 4.783 4.350 0.002 0.000 0.254 69 T C 0.039 174.706 174.700 -0.054 0.000 1.003 69 T CA 1.113 63.202 62.100 -0.020 0.000 0.950 69 T CB 0.713 69.573 68.868 -0.015 0.000 1.090 69 T HN 0.427 nan 8.240 nan 0.000 0.503 70 D N 1.375 121.599 120.400 -0.293 0.000 2.381 70 D HA 0.538 5.179 4.640 0.002 0.000 0.235 70 D C -1.341 174.674 176.300 -0.475 0.000 1.068 70 D CA -0.357 53.505 54.000 -0.230 0.000 0.832 70 D CB 0.966 41.686 40.800 -0.133 0.000 1.101 70 D HN 0.320 nan 8.370 nan 0.000 0.515 71 Y N 0.103 120.477 120.300 0.122 0.000 2.524 71 Y HA 0.608 5.160 4.550 0.002 0.000 0.344 71 Y C 0.586 176.694 175.900 0.346 0.000 1.012 71 Y CA -0.809 57.428 58.100 0.228 0.000 1.068 71 Y CB 2.168 40.794 38.460 0.276 0.000 1.249 71 Y HN 0.021 nan 8.280 nan 0.000 0.468 72 T N 2.485 117.320 114.554 0.469 0.000 2.900 72 T HA 0.508 4.860 4.350 0.002 0.000 0.295 72 T C -1.911 172.841 174.700 0.088 0.000 1.044 72 T CA -0.685 61.574 62.100 0.266 0.000 0.995 72 T CB 1.196 70.125 68.868 0.102 0.000 1.072 72 T HN 0.444 nan 8.240 nan 0.000 0.473 73 F N 1.895 121.603 119.950 -0.404 0.000 2.518 73 F HA 0.623 5.152 4.527 0.002 0.000 0.323 73 F C -0.524 175.018 175.800 -0.430 0.000 1.129 73 F CA -0.255 57.266 58.000 -0.798 0.000 0.920 73 F CB 1.572 39.440 39.000 -1.887 0.000 1.160 73 F HN 0.458 nan 8.300 nan 0.000 0.440 74 T N 7.088 121.136 114.554 -0.842 0.000 2.885 74 T HA 0.586 4.937 4.350 0.002 0.000 0.285 74 T C -0.567 173.606 174.700 -0.879 0.000 1.019 74 T CA -0.537 61.164 62.100 -0.664 0.000 1.010 74 T CB 1.624 70.264 68.868 -0.380 0.000 1.022 74 T HN 0.439 nan 8.240 nan 0.000 0.466 75 I N 2.588 122.754 120.570 -0.673 0.000 2.420 75 I HA 0.189 4.360 4.170 0.002 0.000 0.282 75 I C 1.542 177.389 176.117 -0.451 0.000 1.019 75 I CA -0.466 60.412 61.300 -0.702 0.000 1.130 75 I CB 1.789 39.416 38.000 -0.623 0.000 1.262 75 I HN 0.796 nan 8.210 nan 0.000 0.454 76 S N 4.131 119.587 115.700 -0.407 0.000 2.356 76 S HA -0.114 4.357 4.470 0.002 0.000 0.223 76 S C 0.965 175.440 174.600 -0.210 0.000 1.032 76 S CA 1.257 59.298 58.200 -0.265 0.000 1.005 76 S CB 0.060 63.130 63.200 -0.217 0.000 0.867 76 S HN 0.635 nan 8.310 nan 0.000 0.449 77 S N 0.866 116.432 115.700 -0.222 0.000 2.756 77 S HA 0.568 5.039 4.470 0.002 0.000 0.303 77 S C -0.846 173.649 174.600 -0.175 0.000 1.135 77 S CA -0.945 57.157 58.200 -0.163 0.000 1.066 77 S CB 0.902 64.032 63.200 -0.118 0.000 1.008 77 S HN 0.445 nan 8.310 nan 0.000 0.482 78 L N 4.296 125.431 121.223 -0.146 0.000 2.485 78 L HA 0.416 4.757 4.340 0.002 0.000 0.275 78 L C 0.117 176.951 176.870 -0.060 0.000 1.207 78 L CA 1.201 55.974 54.840 -0.111 0.000 0.855 78 L CB 0.510 42.524 42.059 -0.075 0.000 1.114 78 L HN 0.742 nan 8.230 nan 0.000 0.485 79 Q N 4.804 124.589 119.800 -0.024 0.000 2.587 79 Q HA 0.436 4.778 4.340 0.002 0.000 0.293 79 Q C -1.921 174.101 176.000 0.038 0.000 1.083 79 Q CA -1.650 54.157 55.803 0.007 0.000 0.792 79 Q CB 0.816 29.562 28.738 0.014 0.000 1.484 79 Q HN 0.330 nan 8.270 nan 0.000 0.446 80 P HA -0.183 nan 4.420 nan 0.000 0.217 80 P C 0.649 177.990 177.300 0.067 0.000 1.148 80 P CA 1.583 64.711 63.100 0.046 0.000 0.828 80 P CB 0.358 32.077 31.700 0.033 0.000 0.783 81 E N -1.223 119.028 120.200 0.084 0.000 2.476 81 E HA 0.021 4.373 4.350 0.002 0.000 0.196 81 E C 0.200 176.898 176.600 0.162 0.000 1.029 81 E CA 0.139 56.601 56.400 0.103 0.000 0.896 81 E CB -0.423 29.333 29.700 0.094 0.000 1.012 81 E HN 0.158 nan 8.360 nan 0.000 0.475 82 D N 1.264 121.778 120.400 0.192 0.000 2.340 82 D HA 0.144 4.785 4.640 0.002 0.000 0.220 82 D C 0.627 177.121 176.300 0.324 0.000 1.039 82 D CA 0.031 54.223 54.000 0.320 0.000 0.866 82 D CB 0.323 41.283 40.800 0.266 0.000 0.913 82 D HN 0.311 nan 8.370 nan 0.000 0.523 83 I N 1.462 122.148 120.570 0.192 0.000 2.581 83 I HA 0.246 4.417 4.170 0.002 0.000 0.285 83 I C 0.575 176.754 176.117 0.103 0.000 1.129 83 I CA 0.078 61.471 61.300 0.156 0.000 1.397 83 I CB 0.242 38.298 38.000 0.094 0.000 1.399 83 I HN -0.091 nan 8.210 nan 0.000 0.537 84 A N 4.620 127.497 122.820 0.095 0.000 2.456 84 A HA 0.635 4.956 4.320 0.002 0.000 0.294 84 A C -0.755 176.776 177.584 -0.088 0.000 1.057 84 A CA -0.631 51.356 52.037 -0.084 0.000 0.623 84 A CB 1.112 19.897 19.000 -0.358 0.000 1.338 84 A HN 0.438 nan 8.150 nan 0.000 0.464 85 T N 0.686 115.114 114.554 -0.210 0.000 2.859 85 T HA 0.667 5.019 4.350 0.002 0.000 0.281 85 T C -1.402 173.028 174.700 -0.450 0.000 1.005 85 T CA 0.215 62.182 62.100 -0.223 0.000 1.025 85 T CB 0.535 69.287 68.868 -0.193 0.000 0.977 85 T HN 0.371 nan 8.240 nan 0.000 0.458 86 Y N 1.173 121.274 120.300 -0.330 0.000 2.429 86 Y HA 0.588 5.140 4.550 0.002 0.000 0.342 86 Y C -0.756 174.963 175.900 -0.302 0.000 1.004 86 Y CA -0.921 57.058 58.100 -0.201 0.000 1.075 86 Y CB 1.482 39.887 38.460 -0.091 0.000 1.214 86 Y HN 0.563 nan 8.280 nan 0.000 0.455 87 Y N 1.388 121.906 120.300 0.363 0.000 2.462 87 Y HA 0.530 5.081 4.550 0.002 0.000 0.346 87 Y C -0.144 175.892 175.900 0.227 0.000 0.976 87 Y CA -1.568 56.729 58.100 0.328 0.000 1.044 87 Y CB 1.558 40.234 38.460 0.361 0.000 1.230 87 Y HN 0.766 nan 8.280 nan 0.000 0.455 88 c N 2.003 120.655 118.600 0.088 0.000 2.391 88 c HA 0.894 5.465 4.570 0.002 0.000 0.339 88 c C -0.650 173.312 174.090 -0.212 0.000 1.205 88 c CA -0.591 55.473 56.329 -0.441 0.000 1.937 88 c CB 0.804 42.661 42.510 -1.088 0.000 2.341 88 c HN 0.961 nan 8.230 nan 0.000 0.516 89 Q N 2.197 121.782 119.800 -0.359 0.000 2.289 89 Q HA 0.585 4.927 4.340 0.002 0.000 0.270 89 Q C -1.034 174.752 176.000 -0.356 0.000 1.038 89 Q CA -0.289 55.217 55.803 -0.496 0.000 0.812 89 Q CB 1.704 29.935 28.738 -0.844 0.000 1.300 89 Q HN 0.882 nan 8.270 nan 0.000 0.427 90 Q N 2.184 121.794 119.800 -0.316 0.000 2.230 90 Q HA 0.345 4.686 4.340 0.002 0.000 0.248 90 Q C -1.074 174.759 176.000 -0.278 0.000 0.915 90 Q CA -0.364 55.255 55.803 -0.306 0.000 0.900 90 Q CB 0.695 29.299 28.738 -0.223 0.000 1.229 90 Q HN 0.781 nan 8.270 nan 0.000 0.439 91 Y N -0.073 119.962 120.300 -0.440 0.000 2.658 91 Y HA 0.370 4.921 4.550 0.002 0.000 0.273 91 Y C 0.695 176.364 175.900 -0.386 0.000 0.992 91 Y CA -0.702 56.892 58.100 -0.843 0.000 1.105 91 Y CB 0.206 37.910 38.460 -1.261 0.000 1.188 91 Y HN 0.729 nan 8.280 nan 0.000 0.616 92 Q N 1.871 121.515 119.800 -0.259 0.000 2.089 92 Q HA 0.067 4.409 4.340 0.002 0.000 0.195 92 Q C 0.182 176.194 176.000 0.021 0.000 0.963 92 Q CA 1.511 57.222 55.803 -0.154 0.000 0.834 92 Q CB 0.357 29.074 28.738 -0.036 0.000 0.906 92 Q HN 0.582 nan 8.270 nan 0.000 0.452 93 S N -0.823 114.939 115.700 0.103 0.000 2.599 93 S HA 0.626 5.097 4.470 0.002 0.000 0.287 93 S C -0.461 174.253 174.600 0.190 0.000 1.105 93 S CA -0.963 57.320 58.200 0.138 0.000 0.899 93 S CB 1.416 64.654 63.200 0.063 0.000 1.100 93 S HN 0.177 nan 8.310 nan 0.000 0.482 94 L N 2.026 123.285 121.223 0.060 0.000 2.399 94 L HA 0.518 4.859 4.340 0.002 0.000 0.266 94 L C -1.823 175.025 176.870 -0.037 0.000 1.114 94 L CA -1.998 52.794 54.840 -0.080 0.000 0.804 94 L CB 0.080 42.007 42.059 -0.221 0.000 1.146 94 L HN 0.566 nan 8.230 nan 0.000 0.451 95 P HA -0.068 nan 4.420 nan 0.000 0.267 95 P C -1.231 176.131 177.300 0.103 0.000 1.200 95 P CA -0.110 62.955 63.100 -0.059 0.000 0.772 95 P CB 0.186 31.871 31.700 -0.025 0.000 0.855 96 Y N 0.937 121.223 120.300 -0.022 0.000 2.605 96 Y HA 0.171 4.722 4.550 0.002 0.000 0.336 96 Y C 1.466 177.316 175.900 -0.083 0.000 1.111 96 Y CA -0.474 57.587 58.100 -0.066 0.000 1.422 96 Y CB -0.927 37.491 38.460 -0.071 0.000 1.193 96 Y HN 0.276 nan 8.280 nan 0.000 0.526 97 T N 0.792 115.375 114.554 0.049 0.000 2.888 97 T HA 0.725 5.076 4.350 0.002 0.000 0.284 97 T C -0.576 174.082 174.700 -0.070 0.000 1.017 97 T CA -0.810 61.320 62.100 0.050 0.000 1.022 97 T CB 1.382 70.283 68.868 0.054 0.000 1.013 97 T HN 0.167 nan 8.240 nan 0.000 0.465 98 F N 0.435 120.374 119.950 -0.018 0.000 2.440 98 F HA 0.644 5.173 4.527 0.003 0.000 0.328 98 F C 1.386 177.196 175.800 0.017 0.000 1.070 98 F CA -0.349 57.637 58.000 -0.025 0.000 1.011 98 F CB 1.177 40.116 39.000 -0.102 0.000 1.226 98 F HN 0.959 nan 8.300 nan 0.000 0.491 99 G N 0.152 109.088 108.800 0.227 0.000 2.634 99 G HA2 0.254 4.216 3.960 0.002 0.000 0.255 99 G HA3 0.254 4.216 3.960 0.002 0.000 0.255 99 G C 0.251 175.332 174.900 0.301 0.000 1.205 99 G CA -0.527 44.692 45.100 0.199 0.000 0.884 99 G HN 0.799 nan 8.290 nan 0.000 0.549 100 Q N -0.717 119.217 119.800 0.222 0.000 2.436 100 Q HA 0.351 4.692 4.340 0.002 0.000 0.209 100 Q C 0.979 177.138 176.000 0.265 0.000 0.965 100 Q CA 0.428 56.365 55.803 0.224 0.000 0.910 100 Q CB 0.066 28.889 28.738 0.141 0.000 0.980 100 Q HN 1.347 nan 8.270 nan 0.000 0.491 101 G N -0.177 108.737 108.800 0.190 0.000 2.906 101 G HA2 -0.081 3.880 3.960 0.002 0.000 0.686 101 G HA3 -0.081 3.880 3.960 0.002 0.000 0.686 101 G C -0.770 174.097 174.900 -0.055 0.000 1.170 101 G CA -0.489 44.521 45.100 -0.150 0.000 0.775 101 G HN 0.048 nan 8.290 nan 0.000 0.630 102 T N 2.940 117.451 114.554 -0.070 0.000 2.874 102 T HA 0.419 4.770 4.350 0.002 0.000 0.321 102 T C 0.516 175.258 174.700 0.069 0.000 1.075 102 T CA -0.560 61.573 62.100 0.055 0.000 0.966 102 T CB 0.900 69.850 68.868 0.136 0.000 1.001 102 T HN 0.610 nan 8.240 nan 0.000 0.476 103 K N 3.062 123.486 120.400 0.041 0.000 2.395 103 K HA 0.209 4.530 4.320 0.002 0.000 0.283 103 K C -0.290 176.375 176.600 0.107 0.000 1.068 103 K CA 0.055 56.383 56.287 0.069 0.000 1.039 103 K CB 0.295 32.822 32.500 0.045 0.000 0.924 103 K HN 0.492 nan 8.250 nan 0.000 0.468 104 L N 3.520 124.842 121.223 0.164 0.000 2.295 104 L HA 0.223 4.564 4.340 0.002 0.000 0.285 104 L C -0.204 176.733 176.870 0.112 0.000 1.035 104 L CA -0.446 54.485 54.840 0.151 0.000 0.806 104 L CB 1.135 43.337 42.059 0.237 0.000 1.214 104 L HN 0.569 nan 8.230 nan 0.000 0.426 105 Q N 3.001 122.846 119.800 0.075 0.000 2.433 105 Q HA 0.509 4.851 4.340 0.002 0.000 0.279 105 Q C -1.322 174.705 176.000 0.046 0.000 1.105 105 Q CA -0.844 54.993 55.803 0.057 0.000 0.815 105 Q CB 3.174 31.938 28.738 0.044 0.000 1.403 105 Q HN 0.448 nan 8.270 nan 0.000 0.435 106 I N 0.148 120.741 120.570 0.039 0.000 2.377 106 I HA 0.267 4.438 4.170 0.002 0.000 0.293 106 I C 0.447 176.576 176.117 0.020 0.000 0.987 106 I CA 0.240 61.557 61.300 0.028 0.000 1.185 106 I CB 1.929 39.947 38.000 0.030 0.000 1.341 106 I HN 0.419 nan 8.210 nan 0.000 0.455 107 T N 0.000 114.562 114.554 0.013 0.000 3.816 107 T HA 0.000 4.351 4.350 0.002 0.000 0.228 107 T CA 0.000 62.106 62.100 0.010 0.000 1.349 107 T CB 0.000 68.871 68.868 0.006 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658