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_B 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 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 I N 2.743 123.333 120.570 0.033 0.000 2.297 2 I HA 0.249 4.420 4.170 0.001 0.000 0.291 2 I C -0.169 175.964 176.117 0.027 0.000 1.033 2 I CA -0.484 60.832 61.300 0.027 0.000 1.253 2 I CB 1.279 39.294 38.000 0.025 0.000 1.396 2 I HN 0.256 nan 8.210 nan 0.000 0.476 3 Q N 7.490 127.306 119.800 0.026 0.000 2.304 3 Q HA 0.371 4.712 4.340 0.001 0.000 0.260 3 Q C -0.756 175.260 176.000 0.027 0.000 0.965 3 Q CA -0.153 55.669 55.803 0.030 0.000 0.898 3 Q CB 1.421 30.177 28.738 0.031 0.000 1.196 3 Q HN 0.483 nan 8.270 nan 0.000 0.402 4 M N 2.222 121.839 119.600 0.029 0.000 2.227 4 M HA 0.304 4.785 4.480 0.001 0.000 0.335 4 M C -0.058 176.271 176.300 0.049 0.000 1.053 4 M CA -0.657 54.660 55.300 0.028 0.000 0.973 4 M CB 1.168 33.764 32.600 -0.006 0.000 1.623 4 M HN 0.572 nan 8.290 nan 0.000 0.434 5 T N 0.610 115.195 114.554 0.053 0.000 2.794 5 T HA 0.582 4.932 4.350 0.001 0.000 0.280 5 T C -0.530 174.216 174.700 0.078 0.000 0.987 5 T CA -0.709 61.429 62.100 0.064 0.000 0.993 5 T CB 2.290 71.191 68.868 0.055 0.000 0.939 5 T HN 0.739 nan 8.240 nan 0.000 0.449 6 Q N 1.874 121.728 119.800 0.091 0.000 2.333 6 Q HA 0.604 4.945 4.340 0.001 0.000 0.267 6 Q C -1.201 174.862 176.000 0.105 0.000 1.012 6 Q CA -0.667 55.205 55.803 0.115 0.000 0.824 6 Q CB 1.842 30.658 28.738 0.130 0.000 1.290 6 Q HN 0.821 nan 8.270 nan 0.000 0.449 7 S N 3.670 119.440 115.700 0.116 0.000 2.549 7 S HA 0.685 5.156 4.470 0.001 0.000 0.280 7 S C -2.599 172.054 174.600 0.089 0.000 1.109 7 S CA -1.579 56.674 58.200 0.087 0.000 0.905 7 S CB 1.436 64.679 63.200 0.072 0.000 1.081 7 S HN 0.548 nan 8.310 nan 0.000 0.477 8 P HA 0.154 nan 4.420 nan 0.000 0.280 8 P C 0.307 177.640 177.300 0.056 0.000 1.278 8 P CA -0.029 63.103 63.100 0.052 0.000 0.787 8 P CB 0.373 32.095 31.700 0.038 0.000 1.163 9 S N -2.945 112.782 115.700 0.046 0.000 2.512 9 S HA 0.213 4.684 4.470 0.001 0.000 0.216 9 S C 0.638 175.258 174.600 0.032 0.000 1.006 9 S CA 0.010 58.236 58.200 0.042 0.000 0.915 9 S CB -0.137 63.089 63.200 0.043 0.000 0.824 9 S HN 0.484 nan 8.310 nan 0.000 0.497 10 S N 0.521 116.240 115.700 0.032 0.000 2.537 10 S HA 0.726 5.197 4.470 0.001 0.000 0.270 10 S C -2.230 172.387 174.600 0.028 0.000 1.142 10 S CA -0.600 57.617 58.200 0.029 0.000 0.870 10 S CB 1.643 64.859 63.200 0.025 0.000 1.112 10 S HN 0.405 nan 8.310 nan 0.000 0.466 11 L N 3.121 124.362 121.223 0.029 0.000 2.526 11 L HA 0.775 5.116 4.340 0.001 0.000 0.263 11 L C -1.368 175.518 176.870 0.027 0.000 0.943 11 L CA -0.047 54.808 54.840 0.025 0.000 0.859 11 L CB 1.699 43.772 42.059 0.023 0.000 1.313 11 L HN 0.725 nan 8.230 nan 0.000 0.406 12 S N 3.690 119.403 115.700 0.021 0.000 2.619 12 S HA 0.993 5.464 4.470 0.001 0.000 0.280 12 S C -1.035 173.575 174.600 0.017 0.000 1.150 12 S CA 0.329 58.543 58.200 0.022 0.000 0.978 12 S CB 1.432 64.644 63.200 0.021 0.000 1.041 12 S HN 1.295 nan 8.310 nan 0.000 0.485 13 A N 3.069 125.901 122.820 0.020 0.000 2.599 13 A HA 0.881 5.202 4.320 0.001 0.000 0.290 13 A C -0.740 176.855 177.584 0.019 0.000 1.101 13 A CA -0.660 51.386 52.037 0.015 0.000 0.674 13 A CB 1.472 20.478 19.000 0.010 0.000 1.277 13 A HN 0.685 nan 8.150 nan 0.000 0.419 14 S N -0.947 114.761 115.700 0.014 0.000 2.664 14 S HA 0.611 5.082 4.470 0.001 0.000 0.304 14 S C -0.140 174.470 174.600 0.017 0.000 1.099 14 S CA -0.097 58.112 58.200 0.015 0.000 1.003 14 S CB 1.664 64.871 63.200 0.011 0.000 1.092 14 S HN 1.845 nan 8.310 nan 0.000 0.525 15 V N 2.240 122.166 119.914 0.019 0.000 2.655 15 V HA 0.553 4.674 4.120 0.001 0.000 0.300 15 V C 1.099 177.201 176.094 0.013 0.000 1.044 15 V CA 1.472 63.785 62.300 0.021 0.000 1.095 15 V CB 0.071 31.907 31.823 0.022 0.000 0.952 15 V HN 1.323 nan 8.190 nan 0.000 0.485 16 G N 4.260 113.068 108.800 0.012 0.000 2.317 16 G HA2 -0.218 3.743 3.960 0.001 0.000 0.227 16 G HA3 -0.218 3.743 3.960 0.001 0.000 0.227 16 G C 0.016 174.914 174.900 -0.002 0.000 1.042 16 G CA 0.208 45.311 45.100 0.004 0.000 0.623 16 G HN 0.881 nan 8.290 nan 0.000 0.509 17 D N 1.059 121.458 120.400 -0.001 0.000 2.423 17 D HA 0.354 4.995 4.640 0.001 0.000 0.238 17 D C 0.963 177.250 176.300 -0.021 0.000 1.142 17 D CA -0.043 53.951 54.000 -0.010 0.000 0.884 17 D CB 0.521 41.316 40.800 -0.008 0.000 1.199 17 D HN 0.408 nan 8.370 nan 0.000 0.438 18 R N 0.871 121.352 120.500 -0.033 0.000 2.442 18 R HA 0.302 4.643 4.340 0.001 0.000 0.291 18 R C -0.900 175.364 176.300 -0.060 0.000 1.069 18 R CA -0.201 55.867 56.100 -0.053 0.000 1.022 18 R CB 0.451 30.718 30.300 -0.056 0.000 0.976 18 R HN 0.149 nan 8.270 nan 0.000 0.443 19 V N 2.773 122.633 119.914 -0.089 0.000 2.680 19 V HA 0.366 4.487 4.120 0.001 0.000 0.309 19 V C -0.305 175.705 176.094 -0.141 0.000 1.052 19 V CA -0.532 61.712 62.300 -0.094 0.000 0.908 19 V CB 2.201 33.971 31.823 -0.089 0.000 1.001 19 V HN 0.820 nan 8.190 nan 0.000 0.431 20 T N 5.332 119.823 114.554 -0.105 0.000 2.937 20 T HA 0.671 5.022 4.350 0.001 0.000 0.297 20 T C -1.120 173.546 174.700 -0.056 0.000 0.991 20 T CA -0.347 61.687 62.100 -0.111 0.000 0.990 20 T CB 0.840 69.659 68.868 -0.082 0.000 0.991 20 T HN 0.724 nan 8.240 nan 0.000 0.440 21 I N 4.035 124.577 120.570 -0.045 0.000 2.530 21 I HA 0.871 5.042 4.170 0.001 0.000 0.297 21 I C -0.087 176.115 176.117 0.142 0.000 1.011 21 I CA -0.365 60.962 61.300 0.046 0.000 1.107 21 I CB 2.398 40.431 38.000 0.054 0.000 1.285 21 I HN 0.699 nan 8.210 nan 0.000 0.436 22 T N 3.004 117.681 114.554 0.204 0.000 2.940 22 T HA 0.659 5.010 4.350 0.001 0.000 0.288 22 T C -0.815 174.092 174.700 0.344 0.000 1.045 22 T CA -0.783 61.498 62.100 0.302 0.000 1.018 22 T CB 1.496 70.467 68.868 0.173 0.000 1.151 22 T HN 0.890 nan 8.240 nan 0.000 0.529 23 c N 1.665 120.467 118.600 0.338 0.000 2.607 23 c HA 0.569 5.140 4.570 0.001 0.000 0.350 23 c C -1.245 172.968 174.090 0.205 0.000 1.101 23 c CA -0.274 56.176 56.329 0.202 0.000 1.282 23 c CB 0.580 43.091 42.510 0.001 0.000 1.825 23 c HN 0.969 nan 8.230 nan 0.000 0.460 24 Q N 3.742 123.620 119.800 0.129 0.000 2.331 24 Q HA 0.643 4.984 4.340 0.001 0.000 0.267 24 Q C -0.267 175.783 176.000 0.084 0.000 1.006 24 Q CA -0.241 55.627 55.803 0.109 0.000 0.818 24 Q CB 2.203 30.983 28.738 0.070 0.000 1.276 24 Q HN 0.904 nan 8.270 nan 0.000 0.450 25 A N 1.291 124.171 122.820 0.099 0.000 2.293 25 A HA 0.372 4.693 4.320 0.001 0.000 0.302 25 A C 0.872 178.481 177.584 0.042 0.000 1.119 25 A CA -0.404 51.669 52.037 0.060 0.000 0.823 25 A CB 0.676 19.720 19.000 0.072 0.000 1.097 25 A HN 0.842 nan 8.150 nan 0.000 0.491 26 S N 0.675 116.393 115.700 0.030 0.000 2.496 26 S HA 0.030 4.501 4.470 0.001 0.000 0.224 26 S C 0.644 175.255 174.600 0.018 0.000 0.996 26 S CA 0.268 58.482 58.200 0.023 0.000 0.927 26 S CB -0.191 63.022 63.200 0.020 0.000 0.774 26 S HN 0.743 nan 8.310 nan 0.000 0.524 27 Q N 1.435 121.247 119.800 0.020 0.000 2.193 27 Q HA 0.325 4.666 4.340 0.001 0.000 0.246 27 Q C -0.922 175.091 176.000 0.022 0.000 0.959 27 Q CA -0.847 54.967 55.803 0.018 0.000 0.904 27 Q CB 0.600 29.350 28.738 0.020 0.000 1.238 27 Q HN 0.250 nan 8.270 nan 0.000 0.469 28 D N 1.685 122.094 120.400 0.015 0.000 2.348 28 D HA 0.062 4.703 4.640 0.001 0.000 0.253 28 D C 0.269 176.583 176.300 0.024 0.000 1.161 28 D CA -0.123 53.884 54.000 0.013 0.000 0.876 28 D CB 0.688 41.484 40.800 -0.007 0.000 1.160 28 D HN 0.633 nan 8.370 nan 0.000 0.459 29 I N 1.489 122.083 120.570 0.039 0.000 3.974 29 I HA 0.081 4.252 4.170 0.001 0.000 0.334 29 I C 1.020 177.123 176.117 -0.023 0.000 1.437 29 I CA -0.494 60.822 61.300 0.027 0.000 1.113 29 I CB -0.003 37.989 38.000 -0.012 0.000 1.063 29 I HN 0.293 nan 8.210 nan 0.000 0.400 30 I N 1.999 122.543 120.570 -0.042 0.000 4.713 30 I HA -0.428 3.743 4.170 0.001 0.000 0.044 30 I C 1.153 177.115 176.117 -0.258 0.000 0.627 30 I CA 2.582 63.784 61.300 -0.164 0.000 0.714 30 I CB -1.801 36.045 38.000 -0.257 0.000 0.668 30 I HN 0.735 nan 8.210 nan 0.000 0.156 31 K N -0.452 119.634 120.400 -0.523 0.000 2.652 31 K HA 0.260 4.580 4.320 0.001 0.000 0.169 31 K C -0.531 175.757 176.600 -0.520 0.000 1.238 31 K CA -0.221 55.853 56.287 -0.356 0.000 1.147 31 K CB -0.467 31.822 32.500 -0.352 0.000 0.985 31 K HN 0.348 nan 8.250 nan 0.000 0.508 32 Y N 1.969 122.017 120.300 -0.421 0.000 2.821 32 Y HA 0.382 4.933 4.550 0.001 0.000 0.331 32 Y C -0.519 174.825 175.900 -0.927 0.000 1.251 32 Y CA -0.966 56.571 58.100 -0.938 0.000 1.494 32 Y CB 0.719 38.444 38.460 -1.226 0.000 1.493 32 Y HN 0.160 nan 8.280 nan 0.000 0.496 33 L N 2.967 123.882 121.223 -0.513 0.000 2.441 33 L HA 0.506 4.847 4.340 0.001 0.000 0.270 33 L C -1.250 175.439 176.870 -0.301 0.000 0.973 33 L CA -0.537 53.969 54.840 -0.557 0.000 0.842 33 L CB 0.794 42.170 42.059 -1.138 0.000 1.239 33 L HN 0.329 nan 8.230 nan 0.000 0.406 34 N N 3.411 122.011 118.700 -0.167 0.000 2.515 34 N HA 0.331 5.072 4.740 0.001 0.000 0.279 34 N C -1.502 173.765 175.510 -0.406 0.000 1.164 34 N CA -0.000 52.923 53.050 -0.211 0.000 0.982 34 N CB 0.894 39.249 38.487 -0.221 0.000 1.170 34 N HN 0.493 nan 8.380 nan 0.000 0.474 35 W N 0.957 122.096 121.300 -0.268 0.000 2.532 35 W HA 0.383 5.044 4.660 0.001 0.000 0.321 35 W C -0.609 175.691 176.519 -0.364 0.000 1.037 35 W CA -0.583 56.621 57.345 -0.234 0.000 1.220 35 W CB 0.769 30.112 29.460 -0.194 0.000 1.361 35 W HN 0.374 nan 8.180 nan 0.000 0.468 36 Y N 1.589 122.061 120.300 0.287 0.000 2.446 36 Y HA 0.351 4.901 4.550 0.001 0.000 0.338 36 Y C 0.190 176.178 175.900 0.147 0.000 1.055 36 Y CA -1.130 57.118 58.100 0.246 0.000 1.101 36 Y CB 1.865 40.523 38.460 0.330 0.000 1.221 36 Y HN 0.283 nan 8.280 nan 0.000 0.460 37 Q N 2.969 122.888 119.800 0.199 0.000 2.316 37 Q HA 0.338 4.679 4.340 0.001 0.000 0.264 37 Q C -1.529 174.455 176.000 -0.027 0.000 0.987 37 Q CA -0.894 54.819 55.803 -0.150 0.000 0.852 37 Q CB 1.746 30.359 28.738 -0.208 0.000 1.287 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 2.839 122.574 119.800 -0.108 0.000 2.357 38 Q HA 0.329 4.670 4.340 0.001 0.000 0.266 38 Q C -1.195 174.758 176.000 -0.078 0.000 1.021 38 Q CA -0.351 55.440 55.803 -0.019 0.000 0.784 38 Q CB 1.799 30.600 28.738 0.106 0.000 1.243 38 Q HN 0.659 nan 8.270 nan 0.000 0.465 39 T N 4.970 119.497 114.554 -0.045 0.000 2.899 39 T HA 0.301 4.652 4.350 0.001 0.000 0.295 39 T C -2.416 172.275 174.700 -0.014 0.000 1.033 39 T CA -1.040 61.041 62.100 -0.033 0.000 1.084 39 T CB 0.669 69.535 68.868 -0.003 0.000 0.979 39 T HN 0.502 nan 8.240 nan 0.000 0.532 40 P HA 0.174 nan 4.420 nan 0.000 0.262 40 P C 0.887 178.188 177.300 0.001 0.000 1.199 40 P CA 0.481 63.581 63.100 -0.002 0.000 0.763 40 P CB 0.129 31.830 31.700 0.001 0.000 0.790 41 G N 2.093 110.892 108.800 -0.002 0.000 2.241 41 G HA2 -0.210 3.751 3.960 0.001 0.000 0.244 41 G HA3 -0.210 3.751 3.960 0.001 0.000 0.244 41 G C 0.378 175.275 174.900 -0.004 0.000 0.998 41 G CA 0.065 45.163 45.100 -0.003 0.000 0.621 41 G HN 0.503 nan 8.290 nan 0.000 0.519 42 K N 0.540 120.939 120.400 -0.002 0.000 2.416 42 K HA 0.897 5.218 4.320 0.001 0.000 0.244 42 K C 0.690 177.287 176.600 -0.005 0.000 1.044 42 K CA 0.050 56.337 56.287 0.001 0.000 0.972 42 K CB 0.697 33.204 32.500 0.010 0.000 1.286 42 K HN 0.699 nan 8.250 nan 0.000 0.500 43 A N 1.398 124.218 122.820 -0.001 0.000 2.269 43 A HA 0.579 4.900 4.320 0.001 0.000 0.319 43 A C -2.236 175.355 177.584 0.012 0.000 1.110 43 A CA -1.435 50.594 52.037 -0.012 0.000 0.847 43 A CB -0.369 18.626 19.000 -0.008 0.000 1.161 43 A HN 0.461 nan 8.150 nan 0.000 0.497 44 P HA 0.136 nan 4.420 nan 0.000 0.266 44 P C -0.893 176.512 177.300 0.174 0.000 1.195 44 P CA 0.106 63.253 63.100 0.078 0.000 0.768 44 P CB 0.457 32.154 31.700 -0.005 0.000 0.838 45 K N 2.684 123.232 120.400 0.247 0.000 2.323 45 K HA 0.327 4.647 4.320 0.001 0.000 0.259 45 K C -0.739 176.048 176.600 0.311 0.000 0.947 45 K CA -1.090 55.337 56.287 0.235 0.000 0.819 45 K CB 1.001 33.600 32.500 0.165 0.000 1.109 45 K HN 0.276 nan 8.250 nan 0.000 0.429 46 L N 6.070 127.440 121.223 0.246 0.000 2.418 46 L HA 0.105 4.446 4.340 0.001 0.000 0.274 46 L C 0.240 177.154 176.870 0.073 0.000 1.135 46 L CA 0.561 55.413 54.840 0.020 0.000 0.870 46 L CB 0.397 42.459 42.059 0.005 0.000 1.154 46 L HN 0.841 nan 8.230 nan 0.000 0.462 47 L N 5.295 126.559 121.223 0.068 0.000 2.388 47 L HA 0.329 4.670 4.340 0.001 0.000 0.209 47 L C 0.196 177.208 176.870 0.236 0.000 1.061 47 L CA 0.294 55.271 54.840 0.227 0.000 0.834 47 L CB 0.241 42.485 42.059 0.309 0.000 1.029 47 L HN 0.501 nan 8.230 nan 0.000 0.473 48 I N -1.131 119.560 120.570 0.201 0.000 2.649 48 I HA 0.199 4.370 4.170 0.001 0.000 0.289 48 I C -1.480 174.776 176.117 0.232 0.000 1.222 48 I CA -0.521 60.938 61.300 0.264 0.000 1.046 48 I CB 2.823 41.051 38.000 0.380 0.000 1.272 48 I HN -0.123 nan 8.210 nan 0.000 0.425 49 Y N 5.385 125.737 120.300 0.086 0.000 2.487 49 Y HA 0.363 4.914 4.550 0.001 0.000 0.337 49 Y C 0.598 176.571 175.900 0.121 0.000 1.076 49 Y CA -0.406 57.727 58.100 0.056 0.000 1.115 49 Y CB 1.415 39.887 38.460 0.020 0.000 1.235 49 Y HN 0.636 nan 8.280 nan 0.000 0.468 50 E N 4.190 124.073 120.200 -0.529 0.000 2.199 50 E HA -0.372 3.979 4.350 0.001 0.000 0.208 50 E C 0.763 177.293 176.600 -0.116 0.000 1.310 50 E CA 0.553 56.745 56.400 -0.348 0.000 0.709 50 E CB -1.159 28.284 29.700 -0.428 0.000 1.127 50 E HN 1.031 nan 8.360 nan 0.000 0.354 51 A N -1.320 121.477 122.820 -0.039 0.000 1.691 51 A HA -0.419 3.902 4.320 0.001 0.000 0.227 51 A C 1.674 179.385 177.584 0.211 0.000 0.423 51 A CA 2.432 54.550 52.037 0.135 0.000 1.102 51 A CB -1.730 17.379 19.000 0.182 0.000 1.455 51 A HN 0.633 nan 8.150 nan 0.000 0.714 52 S N -0.290 115.482 115.700 0.121 0.000 2.520 52 S HA 0.185 4.655 4.470 0.001 0.000 0.219 52 S C 0.404 175.071 174.600 0.111 0.000 1.028 52 S CA 0.329 58.596 58.200 0.112 0.000 0.921 52 S CB 0.064 63.306 63.200 0.071 0.000 0.844 52 S HN 0.693 nan 8.310 nan 0.000 0.495 53 N N 2.227 121.002 118.700 0.125 0.000 2.521 53 N HA 0.367 5.108 4.740 0.001 0.000 0.236 53 N C -0.912 174.703 175.510 0.175 0.000 1.067 53 N CA -0.264 52.875 53.050 0.149 0.000 0.939 53 N CB 0.569 39.173 38.487 0.195 0.000 1.201 53 N HN 0.131 nan 8.380 nan 0.000 0.511 54 L N 1.838 123.145 121.223 0.140 0.000 2.461 54 L HA 0.119 4.460 4.340 0.001 0.000 0.272 54 L C 0.353 177.298 176.870 0.125 0.000 1.197 54 L CA 0.472 55.398 54.840 0.145 0.000 0.836 54 L CB 0.616 42.743 42.059 0.113 0.000 1.105 54 L HN 0.459 nan 8.230 nan 0.000 0.477 55 Q N 2.134 122.011 119.800 0.128 0.000 2.195 55 Q HA 0.727 5.068 4.340 0.001 0.000 0.250 55 Q C -0.886 175.160 176.000 0.075 0.000 0.988 55 Q CA -0.215 55.647 55.803 0.099 0.000 0.911 55 Q CB 1.719 30.518 28.738 0.103 0.000 1.258 55 Q HN 0.800 nan 8.270 nan 0.000 0.475 56 A N 0.154 123.005 122.820 0.052 0.000 2.401 56 A HA 0.520 4.841 4.320 0.001 0.000 0.259 56 A C 0.918 178.527 177.584 0.042 0.000 1.103 56 A CA 0.587 52.647 52.037 0.038 0.000 0.789 56 A CB -0.580 18.435 19.000 0.025 0.000 1.035 56 A HN 1.168 nan 8.150 nan 0.000 0.491 57 G N 0.895 109.713 108.800 0.031 0.000 2.268 57 G HA2 -0.198 3.763 3.960 0.001 0.000 0.240 57 G HA3 -0.198 3.763 3.960 0.001 0.000 0.240 57 G C 0.311 175.226 174.900 0.024 0.000 1.010 57 G CA 0.153 45.269 45.100 0.027 0.000 0.618 57 G HN 1.384 nan 8.290 nan 0.000 0.516 58 V N 3.998 123.939 119.914 0.045 0.000 2.583 58 V HA 0.474 4.595 4.120 0.001 0.000 0.287 58 V C -0.988 175.057 176.094 -0.080 0.000 1.051 58 V CA -1.123 61.206 62.300 0.049 0.000 1.010 58 V CB 1.215 33.146 31.823 0.180 0.000 0.988 58 V HN 0.308 nan 8.190 nan 0.000 0.478 59 P HA 0.039 nan 4.420 nan 0.000 0.267 59 P C 0.621 177.719 177.300 -0.337 0.000 1.200 59 P CA 0.063 62.936 63.100 -0.379 0.000 0.772 59 P CB 0.559 31.932 31.700 -0.546 0.000 0.855 60 S N 1.905 117.481 115.700 -0.206 0.000 2.562 60 S HA -0.015 4.456 4.470 0.001 0.000 0.221 60 S C 1.527 176.051 174.600 -0.127 0.000 0.975 60 S CA -0.065 58.062 58.200 -0.121 0.000 0.918 60 S CB -0.427 62.728 63.200 -0.076 0.000 0.772 60 S HN 0.353 nan 8.310 nan 0.000 0.531 61 R N 0.408 120.787 120.500 -0.201 0.000 2.120 61 R HA 0.084 4.424 4.340 0.001 0.000 0.234 61 R C -0.227 176.073 176.300 0.000 0.000 1.123 61 R CA 0.634 56.652 56.100 -0.137 0.000 0.975 61 R CB -0.395 29.814 30.300 -0.152 0.000 0.866 61 R HN 0.377 nan 8.270 nan 0.000 0.446 62 F N 0.809 120.663 119.950 -0.160 0.000 2.543 62 F HA 0.193 4.721 4.527 0.001 0.000 0.375 62 F C 0.655 176.285 175.800 -0.283 0.000 1.075 62 F CA -0.553 57.265 58.000 -0.303 0.000 1.225 62 F CB 0.471 39.395 39.000 -0.127 0.000 1.099 62 F HN -0.187 nan 8.300 nan 0.000 0.561 63 S N 0.683 116.226 115.700 -0.261 0.000 2.632 63 S HA 0.900 5.371 4.470 0.001 0.000 0.289 63 S C -0.220 174.214 174.600 -0.277 0.000 1.115 63 S CA -0.655 57.431 58.200 -0.189 0.000 0.889 63 S CB 2.272 65.385 63.200 -0.146 0.000 1.116 63 S HN 0.912 nan 8.310 nan 0.000 0.486 64 G N 0.977 109.727 108.800 -0.082 0.000 2.701 64 G HA2 0.636 4.597 3.960 0.001 0.000 0.300 64 G HA3 0.636 4.597 3.960 0.001 0.000 0.300 64 G C -1.028 173.927 174.900 0.091 0.000 1.410 64 G CA -0.487 44.614 45.100 0.002 0.000 1.014 64 G HN 0.873 nan 8.290 nan 0.000 0.509 65 S N -0.315 115.471 115.700 0.142 0.000 2.705 65 S HA 0.986 5.457 4.470 0.001 0.000 0.280 65 S C -0.206 174.533 174.600 0.232 0.000 1.174 65 S CA -0.509 57.788 58.200 0.162 0.000 0.823 65 S CB 1.948 65.181 63.200 0.056 0.000 1.162 65 S HN 2.406 nan 8.310 nan 0.000 0.487 66 G N -0.087 108.763 108.800 0.083 0.000 2.301 66 G HA2 0.480 4.440 3.960 0.001 0.000 0.290 66 G HA3 0.480 4.440 3.960 0.001 0.000 0.290 66 G C -0.959 173.809 174.900 -0.220 0.000 1.669 66 G CA -0.117 44.867 45.100 -0.193 0.000 0.945 66 G HN 1.835 nan 8.290 nan 0.000 0.710 67 S N 0.538 116.000 115.700 -0.397 0.000 2.546 67 S HA 0.969 5.439 4.470 0.001 0.000 0.274 67 S C 1.004 175.400 174.600 -0.341 0.000 1.121 67 S CA 0.736 58.793 58.200 -0.238 0.000 0.887 67 S CB 1.787 64.901 63.200 -0.143 0.000 1.094 67 S HN 2.937 nan 8.310 nan 0.000 0.474 68 G N 2.046 110.731 108.800 -0.192 0.000 2.950 68 G HA2 -0.339 3.622 3.960 0.001 0.000 0.299 68 G HA3 -0.339 3.622 3.960 0.001 0.000 0.299 68 G C 0.835 175.665 174.900 -0.117 0.000 1.310 68 G CA 1.069 46.089 45.100 -0.133 0.000 0.994 68 G HN 1.628 nan 8.290 nan 0.000 0.575 69 T N 0.599 115.039 114.554 -0.189 0.000 2.964 69 T HA 0.291 4.642 4.350 0.001 0.000 0.250 69 T C -0.319 174.311 174.700 -0.118 0.000 0.982 69 T CA 1.142 63.202 62.100 -0.066 0.000 0.959 69 T CB 0.038 68.878 68.868 -0.047 0.000 1.141 69 T HN 0.507 nan 8.240 nan 0.000 0.494 70 D N 0.972 121.165 120.400 -0.346 0.000 2.391 70 D HA 0.411 5.052 4.640 0.001 0.000 0.245 70 D C -1.355 174.641 176.300 -0.506 0.000 1.069 70 D CA -0.213 53.609 54.000 -0.297 0.000 0.831 70 D CB 1.561 42.274 40.800 -0.146 0.000 1.204 70 D HN 0.312 nan 8.370 nan 0.000 0.503 71 Y N -0.026 120.336 120.300 0.104 0.000 2.570 71 Y HA 0.470 5.021 4.550 0.001 0.000 0.345 71 Y C 0.779 176.864 175.900 0.307 0.000 1.014 71 Y CA -0.783 57.443 58.100 0.211 0.000 1.063 71 Y CB 2.326 40.941 38.460 0.258 0.000 1.272 71 Y HN 0.215 nan 8.280 nan 0.000 0.477 72 T N -1.013 113.808 114.554 0.446 0.000 2.903 72 T HA 0.688 5.039 4.350 0.001 0.000 0.299 72 T C -1.708 172.992 174.700 0.001 0.000 1.093 72 T CA -0.748 61.500 62.100 0.246 0.000 1.002 72 T CB 1.792 70.708 68.868 0.080 0.000 1.127 72 T HN 0.499 nan 8.240 nan 0.000 0.488 73 F N 1.371 121.003 119.950 -0.530 0.000 2.518 73 F HA 0.647 5.175 4.527 0.001 0.000 0.323 73 F C -0.781 174.694 175.800 -0.541 0.000 1.129 73 F CA -0.275 57.166 58.000 -0.933 0.000 0.920 73 F CB 2.087 39.899 39.000 -1.979 0.000 1.160 73 F HN 0.765 nan 8.300 nan 0.000 0.440 74 T N 7.391 121.394 114.554 -0.917 0.000 2.823 74 T HA 0.544 4.895 4.350 0.001 0.000 0.279 74 T C -0.295 173.920 174.700 -0.808 0.000 0.998 74 T CA -0.419 61.287 62.100 -0.657 0.000 0.994 74 T CB 1.256 69.908 68.868 -0.360 0.000 0.960 74 T HN 0.428 nan 8.240 nan 0.000 0.448 75 I N 3.061 123.314 120.570 -0.527 0.000 2.330 75 I HA 0.162 4.333 4.170 0.001 0.000 0.286 75 I C 1.692 177.736 176.117 -0.122 0.000 1.025 75 I CA -0.433 60.729 61.300 -0.230 0.000 1.197 75 I CB 1.504 39.423 38.000 -0.134 0.000 1.358 75 I HN 0.790 nan 8.210 nan 0.000 0.467 76 S N 3.306 118.956 115.700 -0.082 0.000 2.368 76 S HA -0.091 4.380 4.470 0.001 0.000 0.225 76 S C 0.920 175.496 174.600 -0.041 0.000 1.030 76 S CA 0.710 58.869 58.200 -0.069 0.000 0.999 76 S CB 0.067 63.229 63.200 -0.063 0.000 0.844 76 S HN 0.557 nan 8.310 nan 0.000 0.459 77 S N 0.194 115.883 115.700 -0.017 0.000 2.736 77 S HA 0.580 5.051 4.470 0.001 0.000 0.285 77 S C -1.183 173.431 174.600 0.024 0.000 1.163 77 S CA -0.850 57.347 58.200 -0.006 0.000 1.025 77 S CB 1.076 64.267 63.200 -0.014 0.000 1.030 77 S HN 0.461 nan 8.310 nan 0.000 0.486 78 L N 4.922 126.163 121.223 0.029 0.000 2.349 78 L HA 0.534 4.875 4.340 0.001 0.000 0.275 78 L C -0.044 176.861 176.870 0.058 0.000 1.115 78 L CA 0.785 55.662 54.840 0.062 0.000 0.820 78 L CB 0.921 43.008 42.059 0.047 0.000 1.135 78 L HN 0.730 nan 8.230 nan 0.000 0.445 79 Q N 5.155 125.005 119.800 0.084 0.000 2.458 79 Q HA 0.417 4.758 4.340 0.001 0.000 0.282 79 Q C -1.866 174.184 176.000 0.082 0.000 1.106 79 Q CA -1.673 54.168 55.803 0.063 0.000 0.814 79 Q CB 1.858 30.623 28.738 0.046 0.000 1.425 79 Q HN 0.393 nan 8.270 nan 0.000 0.437 80 P HA -0.177 nan 4.420 nan 0.000 0.219 80 P C -0.110 177.240 177.300 0.082 0.000 1.146 80 P CA 1.381 64.521 63.100 0.066 0.000 0.808 80 P CB 0.253 31.981 31.700 0.046 0.000 0.779 81 E N -0.520 119.735 120.200 0.090 0.000 2.463 81 E HA -0.023 4.328 4.350 0.001 0.000 0.191 81 E C 0.720 177.421 176.600 0.169 0.000 1.083 81 E CA 0.355 56.817 56.400 0.104 0.000 0.872 81 E CB -0.694 29.057 29.700 0.086 0.000 0.966 81 E HN 0.254 nan 8.360 nan 0.000 0.491 82 D N 0.343 120.868 120.400 0.209 0.000 2.367 82 D HA 0.075 4.716 4.640 0.001 0.000 0.207 82 D C 0.299 176.767 176.300 0.280 0.000 1.034 82 D CA -0.035 54.164 54.000 0.332 0.000 0.861 82 D CB 0.206 41.229 40.800 0.371 0.000 0.943 82 D HN 0.257 nan 8.370 nan 0.000 0.515 83 I N 1.778 122.449 120.570 0.168 0.000 2.792 83 I HA 0.135 4.306 4.170 0.001 0.000 0.284 83 I C 0.521 176.672 176.117 0.057 0.000 1.166 83 I CA 0.214 61.584 61.300 0.117 0.000 1.375 83 I CB -0.288 37.758 38.000 0.075 0.000 1.421 83 I HN -0.085 nan 8.210 nan 0.000 0.544 84 A N 4.499 127.336 122.820 0.027 0.000 2.515 84 A HA 0.682 5.003 4.320 0.001 0.000 0.292 84 A C -0.605 176.865 177.584 -0.190 0.000 1.065 84 A CA -0.676 51.270 52.037 -0.152 0.000 0.641 84 A CB 1.114 19.869 19.000 -0.409 0.000 1.306 84 A HN 0.392 nan 8.150 nan 0.000 0.441 85 T N 0.874 115.259 114.554 -0.281 0.000 2.867 85 T HA 0.634 4.985 4.350 0.001 0.000 0.282 85 T C -1.325 173.057 174.700 -0.530 0.000 1.000 85 T CA 0.297 62.208 62.100 -0.315 0.000 1.042 85 T CB 0.415 69.114 68.868 -0.283 0.000 0.973 85 T HN 0.356 nan 8.240 nan 0.000 0.465 86 Y N 1.328 121.405 120.300 -0.371 0.000 2.364 86 Y HA 0.537 5.088 4.550 0.002 0.000 0.340 86 Y C -0.655 175.073 175.900 -0.286 0.000 0.975 86 Y CA -0.949 57.002 58.100 -0.248 0.000 1.089 86 Y CB 1.303 39.602 38.460 -0.267 0.000 1.192 86 Y HN 0.575 nan 8.280 nan 0.000 0.454 87 Y N 1.645 122.137 120.300 0.320 0.000 2.429 87 Y HA 0.532 5.083 4.550 0.001 0.000 0.342 87 Y C 0.066 176.086 175.900 0.200 0.000 1.004 87 Y CA -1.512 56.780 58.100 0.320 0.000 1.075 87 Y CB 1.364 40.087 38.460 0.439 0.000 1.214 87 Y HN 0.722 nan 8.280 nan 0.000 0.455 88 c N 1.845 120.464 118.600 0.031 0.000 2.370 88 c HA 0.802 5.373 4.570 0.001 0.000 0.354 88 c C -0.520 173.389 174.090 -0.302 0.000 1.218 88 c CA -0.676 55.353 56.329 -0.499 0.000 2.154 88 c CB 0.895 42.767 42.510 -1.062 0.000 2.391 88 c HN 0.911 nan 8.230 nan 0.000 0.540 89 Q N 1.908 121.437 119.800 -0.452 0.000 2.305 89 Q HA 0.519 4.860 4.340 0.001 0.000 0.271 89 Q C -1.244 174.528 176.000 -0.380 0.000 1.046 89 Q CA -0.161 55.312 55.803 -0.551 0.000 0.798 89 Q CB 2.043 30.234 28.738 -0.912 0.000 1.286 89 Q HN 0.941 nan 8.270 nan 0.000 0.435 90 Q N 2.187 121.798 119.800 -0.316 0.000 2.222 90 Q HA 0.367 4.708 4.340 0.001 0.000 0.252 90 Q C -1.149 174.695 176.000 -0.260 0.000 0.926 90 Q CA -0.338 55.291 55.803 -0.289 0.000 0.899 90 Q CB 0.841 29.450 28.738 -0.214 0.000 1.250 90 Q HN 0.697 nan 8.270 nan 0.000 0.441 91 Y N 0.261 120.318 120.300 -0.405 0.000 2.658 91 Y HA 0.324 4.875 4.550 0.001 0.000 0.273 91 Y C 0.667 176.353 175.900 -0.356 0.000 0.992 91 Y CA -0.605 57.022 58.100 -0.789 0.000 1.105 91 Y CB 0.014 37.805 38.460 -1.115 0.000 1.188 91 Y HN 0.756 nan 8.280 nan 0.000 0.616 92 Q N 2.026 121.659 119.800 -0.278 0.000 2.062 92 Q HA 0.095 4.436 4.340 0.001 0.000 0.196 92 Q C 0.351 176.352 176.000 0.000 0.000 0.967 92 Q CA 1.647 57.355 55.803 -0.159 0.000 0.832 92 Q CB 0.217 28.944 28.738 -0.018 0.000 0.899 92 Q HN 0.470 nan 8.270 nan 0.000 0.442 93 S N -1.175 114.593 115.700 0.112 0.000 2.556 93 S HA 0.539 5.010 4.470 0.001 0.000 0.271 93 S C -0.743 173.988 174.600 0.219 0.000 1.135 93 S CA -1.128 57.166 58.200 0.156 0.000 0.858 93 S CB 0.765 64.007 63.200 0.071 0.000 1.114 93 S HN 0.264 nan 8.310 nan 0.000 0.468 94 L N 2.408 123.682 121.223 0.085 0.000 2.439 94 L HA 0.460 4.801 4.340 0.001 0.000 0.269 94 L C -1.808 175.053 176.870 -0.014 0.000 1.179 94 L CA -1.625 53.165 54.840 -0.084 0.000 0.828 94 L CB 0.078 42.002 42.059 -0.225 0.000 1.106 94 L HN 0.564 nan 8.230 nan 0.000 0.467 95 P HA 0.171 nan 4.420 nan 0.000 0.279 95 P C -1.358 176.022 177.300 0.133 0.000 1.276 95 P CA -0.491 62.575 63.100 -0.057 0.000 0.801 95 P CB 0.494 32.176 31.700 -0.028 0.000 1.127 96 Y N -0.127 120.181 120.300 0.014 0.000 2.316 96 Y HA 0.361 4.912 4.550 0.001 0.000 0.331 96 Y C 1.170 177.070 175.900 0.000 0.000 1.083 96 Y CA -0.573 57.522 58.100 -0.008 0.000 1.206 96 Y CB 0.107 38.567 38.460 0.001 0.000 1.195 96 Y HN 0.254 nan 8.280 nan 0.000 0.497 97 T N 0.464 115.085 114.554 0.112 0.000 2.863 97 T HA 0.697 5.048 4.350 0.001 0.000 0.285 97 T C -0.838 173.866 174.700 0.007 0.000 1.009 97 T CA -0.782 61.378 62.100 0.101 0.000 0.989 97 T CB 1.295 70.207 68.868 0.073 0.000 1.004 97 T HN 0.179 nan 8.240 nan 0.000 0.455 98 F N 0.963 120.913 119.950 0.000 0.000 2.399 98 F HA 0.635 5.163 4.527 0.002 0.000 0.328 98 F C 1.451 177.270 175.800 0.032 0.000 1.084 98 F CA -0.195 57.802 58.000 -0.005 0.000 1.053 98 F CB 1.237 40.182 39.000 -0.092 0.000 1.209 98 F HN 0.990 nan 8.300 nan 0.000 0.502 99 G N 1.021 109.950 108.800 0.216 0.000 2.716 99 G HA2 0.101 4.062 3.960 0.001 0.000 0.251 99 G HA3 0.101 4.062 3.960 0.001 0.000 0.251 99 G C 0.523 175.608 174.900 0.309 0.000 1.224 99 G CA -0.416 44.803 45.100 0.198 0.000 0.891 99 G HN 0.705 nan 8.290 nan 0.000 0.561 100 Q N -0.084 119.851 119.800 0.226 0.000 2.451 100 Q HA 0.254 4.595 4.340 0.001 0.000 0.206 100 Q C 0.781 176.938 176.000 0.263 0.000 0.947 100 Q CA 0.945 56.884 55.803 0.227 0.000 0.937 100 Q CB -0.031 28.788 28.738 0.136 0.000 1.025 100 Q HN 1.817 nan 8.270 nan 0.000 0.511 101 G N 0.653 109.564 108.800 0.186 0.000 2.784 101 G HA2 -0.135 3.826 3.960 0.001 0.000 0.686 101 G HA3 -0.135 3.826 3.960 0.001 0.000 0.686 101 G C -0.890 173.968 174.900 -0.069 0.000 1.156 101 G CA -0.310 44.713 45.100 -0.128 0.000 0.757 101 G HN 0.145 nan 8.290 nan 0.000 0.642 102 T N 2.489 116.993 114.554 -0.084 0.000 2.758 102 T HA 0.498 4.848 4.350 0.001 0.000 0.285 102 T C 0.464 175.167 174.700 0.005 0.000 0.981 102 T CA -0.413 61.691 62.100 0.006 0.000 0.965 102 T CB 1.492 70.404 68.868 0.072 0.000 0.927 102 T HN 0.659 nan 8.240 nan 0.000 0.448 103 K N 4.317 124.722 120.400 0.009 0.000 2.262 103 K HA 0.406 4.727 4.320 0.001 0.000 0.282 103 K C -0.752 175.882 176.600 0.058 0.000 1.066 103 K CA -0.571 55.726 56.287 0.017 0.000 0.901 103 K CB 0.505 33.011 32.500 0.009 0.000 1.089 103 K HN 0.539 nan 8.250 nan 0.000 0.476 104 L N 4.748 126.033 121.223 0.103 0.000 2.272 104 L HA 0.289 4.629 4.340 0.001 0.000 0.289 104 L C -0.968 175.954 176.870 0.087 0.000 1.032 104 L CA -0.414 54.493 54.840 0.112 0.000 0.810 104 L CB 1.251 43.427 42.059 0.196 0.000 1.205 104 L HN 0.758 nan 8.230 nan 0.000 0.422 105 Q N 4.364 124.200 119.800 0.061 0.000 2.359 105 Q HA 0.568 4.909 4.340 0.001 0.000 0.275 105 Q C -1.013 175.015 176.000 0.047 0.000 1.082 105 Q CA -0.621 55.212 55.803 0.050 0.000 0.849 105 Q CB 3.034 31.794 28.738 0.036 0.000 1.377 105 Q HN 0.542 nan 8.270 nan 0.000 0.452 106 I N 2.641 123.236 120.570 0.042 0.000 2.502 106 I HA 0.162 4.333 4.170 0.001 0.000 0.276 106 I C 0.371 176.505 176.117 0.028 0.000 1.057 106 I CA -0.326 60.997 61.300 0.037 0.000 1.163 106 I CB 0.474 38.499 38.000 0.042 0.000 1.288 106 I HN 0.813 nan 8.210 nan 0.000 0.479 107 T N 0.000 114.568 114.554 0.024 0.000 3.816 107 T HA 0.000 4.351 4.350 0.001 0.000 0.228 107 T CA 0.000 62.111 62.100 0.019 0.000 1.349 107 T CB 0.000 68.877 68.868 0.016 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658