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 3lo3_1_a DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.607 174.600 0.012 0.000 1.055 -1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 0 N N 0.250 118.958 118.700 0.013 0.000 2.380 0 N HA 0.632 5.372 4.740 0.001 0.000 0.290 0 N C -1.022 174.494 175.510 0.011 0.000 1.236 0 N CA -0.491 52.565 53.050 0.009 0.000 0.780 0 N CB 2.039 40.529 38.487 0.004 0.000 1.438 0 N HN 0.663 nan 8.380 nan 0.000 0.491 1 A N 1.776 124.601 122.820 0.008 0.000 3.004 1 A HA 0.261 4.581 4.320 0.001 0.000 0.286 1 A C 0.051 177.624 177.584 -0.018 0.000 1.632 1 A CA -0.476 51.568 52.037 0.010 0.000 1.339 1 A CB -1.353 17.655 19.000 0.013 0.000 1.136 1 A HN 0.610 nan 8.150 nan 0.000 0.577 2 T N 1.424 115.949 114.554 -0.049 0.000 2.871 2 T HA 0.396 4.747 4.350 0.001 0.000 0.296 2 T C 0.705 175.217 174.700 -0.314 0.000 0.998 2 T CA 0.317 62.293 62.100 -0.206 0.000 1.162 2 T CB 0.713 69.391 68.868 -0.316 0.000 0.947 2 T HN 0.822 nan 8.240 nan 0.000 0.536 3 A N 2.978 125.640 122.820 -0.263 0.000 2.272 3 A HA 0.704 5.024 4.320 0.001 0.000 0.275 3 A C -0.814 176.546 177.584 -0.374 0.000 1.096 3 A CA -0.678 51.261 52.037 -0.164 0.000 0.822 3 A CB 0.321 19.286 19.000 -0.058 0.000 1.088 3 A HN 0.835 nan 8.150 nan 0.000 0.495 4 Y N -1.251 119.136 120.300 0.145 0.000 2.513 4 Y HA 0.515 5.066 4.550 0.001 0.000 0.340 4 Y C -0.423 175.562 175.900 0.142 0.000 1.055 4 Y CA -0.397 57.798 58.100 0.158 0.000 1.020 4 Y CB 1.923 40.425 38.460 0.069 0.000 1.301 4 Y HN 0.500 nan 8.280 nan 0.000 0.453 5 I N 4.515 125.290 120.570 0.342 0.000 2.378 5 I HA 0.440 4.611 4.170 0.001 0.000 0.291 5 I C -0.810 175.370 176.117 0.105 0.000 0.992 5 I CA -0.553 60.878 61.300 0.218 0.000 1.154 5 I CB 1.270 39.443 38.000 0.288 0.000 1.315 5 I HN 0.459 nan 8.210 nan 0.000 0.448 6 I N 7.261 127.855 120.570 0.040 0.000 2.339 6 I HA 0.336 4.506 4.170 0.001 0.000 0.290 6 I C -0.395 175.644 176.117 -0.129 0.000 0.994 6 I CA -0.773 60.507 61.300 -0.033 0.000 1.191 6 I CB 1.846 39.838 38.000 -0.013 0.000 1.343 6 I HN 0.258 nan 8.210 nan 0.000 0.458 7 V N 5.848 125.633 119.914 -0.215 0.000 2.448 7 V HA 0.844 4.964 4.120 0.001 0.000 0.295 7 V C -0.017 176.004 176.094 -0.122 0.000 1.025 7 V CA -0.097 62.002 62.300 -0.336 0.000 0.859 7 V CB 1.427 32.813 31.823 -0.728 0.000 0.988 7 V HN 0.779 nan 8.190 nan 0.000 0.431 8 G N 7.040 115.806 108.800 -0.057 0.000 2.356 8 G HA2 0.701 4.661 3.960 0.001 0.000 0.322 8 G HA3 0.701 4.661 3.960 0.001 0.000 0.322 8 G C -1.092 173.497 174.900 -0.518 0.000 1.125 8 G CA -0.493 44.626 45.100 0.030 0.000 0.885 8 G HN 1.283 nan 8.290 nan 0.000 0.467 9 L N -0.680 120.310 121.223 -0.389 0.000 2.479 9 L HA 0.900 5.240 4.340 0.001 0.000 0.255 9 L C -0.606 176.275 176.870 0.017 0.000 1.026 9 L CA -1.577 53.065 54.840 -0.330 0.000 0.842 9 L CB 0.800 42.805 42.059 -0.089 0.000 1.444 9 L HN 0.328 nan 8.230 nan 0.000 0.409 10 T N 1.127 115.760 114.554 0.132 0.000 3.066 10 T HA 0.543 4.893 4.350 0.001 0.000 0.318 10 T C -2.760 171.991 174.700 0.084 0.000 0.979 10 T CA -0.641 61.548 62.100 0.148 0.000 1.025 10 T CB 1.553 70.534 68.868 0.188 0.000 1.002 10 T HN 0.506 nan 8.240 nan 0.000 0.453 11 P HA 0.181 nan 4.420 nan 0.000 0.262 11 P C 0.464 177.787 177.300 0.038 0.000 1.182 11 P CA 0.017 63.148 63.100 0.051 0.000 0.761 11 P CB 1.074 32.803 31.700 0.049 0.000 0.795 12 K N 1.311 121.730 120.400 0.031 0.000 2.323 12 K HA 0.065 4.386 4.320 0.001 0.000 0.232 12 K C 0.111 176.722 176.600 0.019 0.000 1.068 12 K CA 0.236 56.535 56.287 0.021 0.000 0.892 12 K CB 0.038 32.546 32.500 0.014 0.000 1.207 12 K HN 0.376 nan 8.250 nan 0.000 0.456 13 D N 0.530 120.941 120.400 0.018 0.000 2.473 13 D HA 0.270 4.910 4.640 0.001 0.000 0.226 13 D C 0.444 176.760 176.300 0.027 0.000 1.089 13 D CA -0.199 53.812 54.000 0.017 0.000 0.883 13 D CB 1.455 42.262 40.800 0.010 0.000 1.029 13 D HN 0.302 nan 8.370 nan 0.000 0.517 14 A N 4.262 127.099 122.820 0.028 0.000 1.927 14 A HA -0.246 4.075 4.320 0.001 0.000 0.220 14 A C 1.940 179.547 177.584 0.037 0.000 1.185 14 A CA 1.427 53.484 52.037 0.034 0.000 0.639 14 A CB -0.442 18.575 19.000 0.028 0.000 0.820 14 A HN 0.664 nan 8.150 nan 0.000 0.451 15 E N -0.419 119.799 120.200 0.029 0.000 2.031 15 E HA -0.222 4.128 4.350 0.001 0.000 0.193 15 E C 2.013 178.635 176.600 0.037 0.000 0.994 15 E CA 1.659 58.076 56.400 0.028 0.000 0.800 15 E CB -0.139 29.572 29.700 0.019 0.000 0.752 15 E HN 0.401 nan 8.360 nan 0.000 0.447 16 K N 0.799 121.220 120.400 0.035 0.000 2.148 16 K HA 0.011 4.331 4.320 0.001 0.000 0.204 16 K C 2.118 178.766 176.600 0.080 0.000 1.050 16 K CA 0.296 56.609 56.287 0.043 0.000 0.942 16 K CB -0.446 32.066 32.500 0.020 0.000 0.724 16 K HN 0.129 nan 8.250 nan 0.000 0.446 17 L N 0.723 121.995 121.223 0.082 0.000 1.994 17 L HA -0.259 4.081 4.340 0.001 0.000 0.208 17 L C 2.542 179.505 176.870 0.154 0.000 1.071 17 L CA 1.875 56.794 54.840 0.131 0.000 0.745 17 L CB -0.484 41.635 42.059 0.100 0.000 0.892 17 L HN 0.448 nan 8.230 nan 0.000 0.431 18 Q N -0.361 119.496 119.800 0.095 0.000 2.077 18 Q HA -0.303 4.037 4.340 0.001 0.000 0.206 18 Q C 1.993 178.035 176.000 0.068 0.000 0.989 18 Q CA 2.043 57.889 55.803 0.071 0.000 0.853 18 Q CB -0.238 28.528 28.738 0.047 0.000 0.907 18 Q HN 0.585 nan 8.270 nan 0.000 0.418 19 Q N -0.656 119.188 119.800 0.073 0.000 2.077 19 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 19 Q C 2.019 178.072 176.000 0.089 0.000 0.989 19 Q CA 2.020 57.862 55.803 0.065 0.000 0.853 19 Q CB -0.405 28.368 28.738 0.058 0.000 0.907 19 Q HN 0.551 nan 8.270 nan 0.000 0.418 20 Y N 0.632 120.938 120.300 0.008 0.000 2.145 20 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 20 Y C 2.206 178.135 175.900 0.049 0.000 1.145 20 Y CA 1.789 59.896 58.100 0.012 0.000 1.148 20 Y CB -0.788 37.682 38.460 0.016 0.000 0.981 20 Y HN 0.066 nan 8.280 nan 0.000 0.507 21 G N -0.401 108.367 108.800 -0.052 0.000 2.498 21 G HA2 -0.159 3.801 3.960 0.001 0.000 0.219 21 G HA3 -0.159 3.801 3.960 0.001 0.000 0.219 21 G C 1.476 176.306 174.900 -0.116 0.000 1.119 21 G CA 0.674 45.695 45.100 -0.133 0.000 0.766 21 G HN 0.620 nan 8.290 nan 0.000 0.552 22 A N 0.242 123.019 122.820 -0.071 0.000 2.308 22 A HA 0.284 4.604 4.320 0.001 0.000 0.217 22 A C 2.065 179.621 177.584 -0.047 0.000 1.216 22 A CA 0.184 52.197 52.037 -0.041 0.000 0.864 22 A CB 0.079 19.073 19.000 -0.010 0.000 0.902 22 A HN 0.346 nan 8.150 nan 0.000 0.499 23 R N -1.185 119.261 120.500 -0.091 0.000 2.521 23 R HA 0.203 4.544 4.340 0.001 0.000 0.289 23 R C 0.939 177.215 176.300 -0.041 0.000 0.936 23 R CA 0.677 56.744 56.100 -0.055 0.000 1.089 23 R CB -0.581 29.695 30.300 -0.039 0.000 1.348 23 R HN 0.216 nan 8.270 nan 0.000 0.536 24 V N 2.204 122.050 119.914 -0.114 0.000 2.244 24 V HA -0.212 3.908 4.120 0.001 0.000 0.244 24 V C 2.744 178.930 176.094 0.153 0.000 1.042 24 V CA 2.282 64.612 62.300 0.049 0.000 1.006 24 V CB -0.899 30.915 31.823 -0.014 0.000 0.641 24 V HN 0.352 nan 8.190 nan 0.000 0.446 25 A N 1.349 124.204 122.820 0.059 0.000 1.906 25 A HA -0.403 3.918 4.320 0.001 0.000 0.222 25 A C 2.582 180.223 177.584 0.094 0.000 1.282 25 A CA 3.724 55.792 52.037 0.051 0.000 0.675 25 A CB -1.426 17.582 19.000 0.012 0.000 0.838 25 A HN 0.804 nan 8.150 nan 0.000 0.469 26 S N -0.647 115.109 115.700 0.092 0.000 2.387 26 S HA -0.232 4.238 4.470 0.001 0.000 0.230 26 S C 1.982 176.691 174.600 0.182 0.000 1.035 26 S CA 2.436 60.699 58.200 0.105 0.000 1.014 26 S CB -1.618 61.629 63.200 0.077 0.000 0.836 26 S HN 1.116 nan 8.310 nan 0.000 0.466 27 T N 0.800 115.518 114.554 0.273 0.000 2.867 27 T HA 0.094 4.444 4.350 0.001 0.000 0.268 27 T C 1.860 176.913 174.700 0.587 0.000 1.057 27 T CA 1.117 63.471 62.100 0.425 0.000 1.136 27 T CB -0.792 68.373 68.868 0.496 0.000 0.874 27 T HN 0.429 nan 8.240 nan 0.000 0.466 28 L N 1.354 122.838 121.223 0.435 0.000 1.994 28 L HA 0.017 4.357 4.340 0.001 0.000 0.208 28 L C 3.413 180.407 176.870 0.207 0.000 1.071 28 L CA 1.242 56.207 54.840 0.208 0.000 0.745 28 L CB -1.211 40.785 42.059 -0.104 0.000 0.892 28 L HN 0.376 nan 8.230 nan 0.000 0.431 29 A N 0.747 123.642 122.820 0.126 0.000 1.935 29 A HA -0.404 3.917 4.320 0.001 0.000 0.224 29 A C 2.389 180.013 177.584 0.067 0.000 1.324 29 A CA 2.911 54.989 52.037 0.069 0.000 0.686 29 A CB -0.881 18.152 19.000 0.054 0.000 0.837 29 A HN 0.467 nan 8.150 nan 0.000 0.481 30 K N -1.853 118.597 120.400 0.083 0.000 2.063 30 K HA -0.181 4.139 4.320 0.001 0.000 0.208 30 K C 1.364 177.852 176.600 -0.187 0.000 1.048 30 K CA 1.905 58.136 56.287 -0.094 0.000 0.928 30 K CB -0.295 32.081 32.500 -0.207 0.000 0.713 30 K HN 0.612 nan 8.250 nan 0.000 0.442 31 Y N 0.655 121.064 120.300 0.181 0.000 2.461 31 Y HA 0.156 4.706 4.550 0.001 0.000 0.277 31 Y C 0.846 176.847 175.900 0.169 0.000 1.182 31 Y CA 0.239 58.474 58.100 0.225 0.000 1.276 31 Y CB 0.508 39.202 38.460 0.390 0.000 1.087 31 Y HN 0.046 nan 8.280 nan 0.000 0.519 32 S N -1.076 114.711 115.700 0.144 0.000 3.146 32 S HA -0.216 4.254 4.470 0.001 0.000 0.285 32 S C 1.249 175.783 174.600 -0.110 0.000 1.293 32 S CA 0.381 58.597 58.200 0.027 0.000 1.137 32 S CB -1.759 61.466 63.200 0.041 0.000 1.357 32 S HN 0.775 nan 8.310 nan 0.000 0.678 33 G N 1.382 110.055 108.800 -0.211 0.000 2.554 33 G HA2 0.386 4.346 3.960 0.001 0.000 0.238 33 G HA3 0.386 4.346 3.960 0.001 0.000 0.238 33 G C -0.232 174.294 174.900 -0.623 0.000 1.259 33 G CA 0.392 44.953 45.100 -0.899 0.000 0.843 33 G HN 0.752 nan 8.290 nan 0.000 0.582 34 E N -0.754 119.039 120.200 -0.679 0.000 2.390 34 E HA 0.392 4.743 4.350 0.001 0.000 0.280 34 E C -1.422 174.973 176.600 -0.341 0.000 0.992 34 E CA -1.039 55.126 56.400 -0.391 0.000 0.790 34 E CB 1.442 30.998 29.700 -0.240 0.000 1.248 34 E HN 0.281 nan 8.360 nan 0.000 0.447 35 V N 3.353 123.134 119.914 -0.222 0.000 2.521 35 V HA -0.029 4.092 4.120 0.001 0.000 0.286 35 V C 0.970 177.001 176.094 -0.105 0.000 1.034 35 V CA -0.085 62.124 62.300 -0.152 0.000 1.045 35 V CB 0.982 32.746 31.823 -0.098 0.000 0.974 35 V HN 0.745 nan 8.190 nan 0.000 0.480 36 L N 5.825 127.003 121.223 -0.076 0.000 2.298 36 L HA 0.377 4.717 4.340 0.001 0.000 0.209 36 L C 0.410 177.258 176.870 -0.037 0.000 1.084 36 L CA 1.340 56.158 54.840 -0.038 0.000 0.816 36 L CB 1.237 43.302 42.059 0.009 0.000 0.967 36 L HN 0.543 nan 8.230 nan 0.000 0.460 37 V N 0.182 120.071 119.914 -0.041 0.000 3.174 37 V HA 0.382 4.502 4.120 0.001 0.000 0.280 37 V C -2.136 173.940 176.094 -0.030 0.000 1.554 37 V CA -0.698 61.581 62.300 -0.035 0.000 1.016 37 V CB 2.328 34.128 31.823 -0.039 0.000 1.197 37 V HN 0.442 nan 8.190 nan 0.000 0.453 38 K N 3.630 124.019 120.400 -0.018 0.000 2.572 38 K HA 0.917 5.237 4.320 0.001 0.000 0.263 38 K C -0.602 176.000 176.600 0.004 0.000 0.932 38 K CA -0.309 55.975 56.287 -0.005 0.000 0.838 38 K CB 2.012 34.512 32.500 0.001 0.000 1.366 38 K HN 1.936 nan 8.250 nan 0.000 0.425 39 G N 0.533 109.343 108.800 0.017 0.000 2.368 39 G HA2 0.265 4.225 3.960 0.001 0.000 0.303 39 G HA3 0.265 4.225 3.960 0.001 0.000 0.303 39 G C -0.863 174.061 174.900 0.040 0.000 1.590 39 G CA -0.541 44.573 45.100 0.023 0.000 0.938 39 G HN 0.914 nan 8.290 nan 0.000 0.675 40 S N -1.156 114.572 115.700 0.047 0.000 2.569 40 S HA 0.501 4.971 4.470 0.001 0.000 0.274 40 S C 0.768 175.405 174.600 0.062 0.000 1.353 40 S CA 0.262 58.501 58.200 0.065 0.000 1.023 40 S CB 1.409 64.642 63.200 0.056 0.000 0.876 40 S HN 2.162 nan 8.310 nan 0.000 0.540 41 V N -0.330 119.639 119.914 0.091 0.000 2.630 41 V HA 0.655 4.775 4.120 0.001 0.000 0.305 41 V C -0.349 175.783 176.094 0.064 0.000 1.046 41 V CA -0.877 61.467 62.300 0.074 0.000 0.934 41 V CB 1.423 33.316 31.823 0.117 0.000 1.003 41 V HN 1.089 nan 8.190 nan 0.000 0.451 42 E N 3.259 123.481 120.200 0.035 0.000 2.113 42 E HA 0.351 4.701 4.350 0.001 0.000 0.273 42 E C -0.496 176.122 176.600 0.030 0.000 0.924 42 E CA -0.761 55.659 56.400 0.033 0.000 0.764 42 E CB 1.480 31.192 29.700 0.020 0.000 1.104 42 E HN 0.838 nan 8.360 nan 0.000 0.406 43 Q N 4.294 124.121 119.800 0.046 0.000 2.263 43 Q HA 0.088 4.429 4.340 0.001 0.000 0.270 43 Q C 0.033 176.054 176.000 0.035 0.000 1.104 43 Q CA 0.440 56.269 55.803 0.043 0.000 0.909 43 Q CB 0.806 29.579 28.738 0.058 0.000 1.214 43 Q HN 0.844 nan 8.270 nan 0.000 0.400 44 L N 2.484 123.728 121.223 0.035 0.000 2.168 44 L HA 0.155 4.495 4.340 0.001 0.000 0.203 44 L C 0.854 177.795 176.870 0.118 0.000 1.078 44 L CA 0.379 55.251 54.840 0.055 0.000 0.780 44 L CB 0.116 42.198 42.059 0.038 0.000 0.939 44 L HN 0.666 nan 8.230 nan 0.000 0.451 45 H N -1.032 118.037 119.070 -0.002 0.000 2.974 45 H HA 0.422 4.979 4.556 0.001 0.000 0.366 45 H C -0.225 175.112 175.328 0.014 0.000 1.155 45 H CA 0.252 56.303 56.048 0.004 0.000 1.186 45 H CB 1.928 31.688 29.762 -0.003 0.000 1.799 45 H HN 0.204 nan 8.280 nan 0.000 0.541 46 G N 3.424 111.813 108.800 -0.685 0.000 2.527 46 G HA2 -0.177 3.783 3.960 0.001 0.000 0.227 46 G HA3 -0.177 3.783 3.960 0.001 0.000 0.227 46 G C -1.262 173.541 174.900 -0.163 0.000 1.291 46 G CA -0.342 44.457 45.100 -0.501 0.000 0.904 46 G HN 0.638 nan 8.290 nan 0.000 0.577 47 K N -0.696 119.667 120.400 -0.061 0.000 2.426 47 K HA 0.608 4.928 4.320 0.001 0.000 0.254 47 K C -1.791 174.900 176.600 0.152 0.000 0.936 47 K CA -0.548 55.751 56.287 0.020 0.000 0.801 47 K CB 2.189 34.683 32.500 -0.010 0.000 1.139 47 K HN 0.485 nan 8.250 nan 0.000 0.424 48 F N 3.008 122.937 119.950 -0.036 0.000 2.671 48 F HA 0.189 4.716 4.527 0.000 0.000 0.332 48 F C 0.696 176.476 175.800 -0.033 0.000 1.189 48 F CA -0.916 57.077 58.000 -0.012 0.000 0.988 48 F CB 1.266 40.275 39.000 0.015 0.000 1.258 48 F HN 0.594 nan 8.300 nan 0.000 0.471 49 E N 3.033 122.961 120.200 -0.453 0.000 2.051 49 E HA -0.100 4.251 4.350 0.001 0.000 0.192 49 E C 0.453 176.716 176.600 -0.561 0.000 0.991 49 E CA 1.100 57.220 56.400 -0.468 0.000 0.799 49 E CB -0.288 29.092 29.700 -0.533 0.000 0.748 49 E HN 0.490 nan 8.360 nan 0.000 0.449 50 H N 0.693 119.296 119.070 -0.778 0.000 2.711 50 H HA 0.101 4.657 4.556 0.000 0.000 0.381 50 H C 0.851 176.035 175.328 -0.240 0.000 1.535 50 H CA 0.669 56.404 56.048 -0.521 0.000 1.470 50 H CB 0.594 30.007 29.762 -0.581 0.000 1.551 50 H HN 0.031 nan 8.280 nan 0.000 0.613 51 K N -0.436 120.021 120.400 0.096 0.000 2.387 51 K HA 0.323 4.643 4.320 0.001 0.000 0.197 51 K C 0.415 177.111 176.600 0.160 0.000 1.127 51 K CA 0.334 56.685 56.287 0.108 0.000 0.950 51 K CB 1.033 33.574 32.500 0.069 0.000 1.017 51 K HN 0.526 nan 8.250 nan 0.000 0.519 52 A N 0.337 123.262 122.820 0.175 0.000 2.443 52 A HA 0.624 4.944 4.320 0.001 0.000 0.278 52 A C -1.343 176.365 177.584 0.206 0.000 1.252 52 A CA -0.632 51.501 52.037 0.159 0.000 0.816 52 A CB 1.390 20.445 19.000 0.093 0.000 1.369 52 A HN -0.058 nan 8.150 nan 0.000 0.446 53 Q N -0.610 119.258 119.800 0.113 0.000 2.377 53 Q HA 0.583 4.924 4.340 0.001 0.000 0.279 53 Q C -1.846 174.159 176.000 0.009 0.000 1.049 53 Q CA -0.585 55.257 55.803 0.065 0.000 0.825 53 Q CB 2.430 31.175 28.738 0.011 0.000 1.401 53 Q HN 0.526 nan 8.270 nan 0.000 0.404 54 V N 2.488 122.386 119.914 -0.027 0.000 2.709 54 V HA 0.566 4.687 4.120 0.001 0.000 0.308 54 V C -0.602 175.455 176.094 -0.062 0.000 1.062 54 V CA -0.621 61.655 62.300 -0.040 0.000 0.901 54 V CB 2.239 34.044 31.823 -0.030 0.000 1.003 54 V HN 0.629 nan 8.190 nan 0.000 0.425 55 I N 5.101 125.642 120.570 -0.049 0.000 2.362 55 I HA 0.465 4.635 4.170 0.001 0.000 0.289 55 I C -0.450 175.651 176.117 -0.026 0.000 0.994 55 I CA -0.322 60.962 61.300 -0.027 0.000 1.158 55 I CB 1.532 39.514 38.000 -0.030 0.000 1.315 55 I HN 0.338 nan 8.210 nan 0.000 0.451 56 L N 5.719 126.937 121.223 -0.008 0.000 2.387 56 L HA 0.604 4.944 4.340 0.001 0.000 0.266 56 L C -0.117 176.716 176.870 -0.062 0.000 1.059 56 L CA -0.540 54.217 54.840 -0.139 0.000 0.801 56 L CB 1.596 43.547 42.059 -0.180 0.000 1.223 56 L HN 0.611 nan 8.230 nan 0.000 0.456 57 E N 1.414 121.336 120.200 -0.463 0.000 2.291 57 E HA 0.485 4.835 4.350 0.001 0.000 0.276 57 E C -1.919 174.278 176.600 -0.672 0.000 0.896 57 E CA -0.431 55.756 56.400 -0.355 0.000 0.774 57 E CB 1.509 31.123 29.700 -0.144 0.000 1.227 57 E HN 0.375 nan 8.360 nan 0.000 0.413 58 F N 2.842 122.630 119.950 -0.269 0.000 2.611 58 F HA 0.463 4.991 4.527 0.001 0.000 0.324 58 F C -1.742 173.953 175.800 -0.176 0.000 1.061 58 F CA -2.430 55.466 58.000 -0.174 0.000 0.954 58 F CB 1.582 40.521 39.000 -0.102 0.000 1.301 58 F HN 0.320 nan 8.300 nan 0.000 0.482 59 P HA -0.057 nan 4.420 nan 0.000 0.225 59 P C -0.326 176.984 177.300 0.018 0.000 1.148 59 P CA 1.049 64.162 63.100 0.022 0.000 0.779 59 P CB 0.177 31.899 31.700 0.037 0.000 0.780 60 S N -2.822 112.905 115.700 0.046 0.000 2.543 60 S HA 0.292 4.762 4.470 0.001 0.000 0.274 60 S C 0.647 175.248 174.600 0.001 0.000 1.149 60 S CA -0.970 57.240 58.200 0.018 0.000 0.866 60 S CB 1.268 64.486 63.200 0.030 0.000 1.111 60 S HN -0.117 nan 8.310 nan 0.000 0.457 61 R N 1.093 121.583 120.500 -0.017 0.000 2.170 61 R HA -0.163 4.177 4.340 0.001 0.000 0.242 61 R C 1.698 177.988 176.300 -0.016 0.000 1.145 61 R CA 2.130 58.211 56.100 -0.032 0.000 0.984 61 R CB -0.380 29.912 30.300 -0.013 0.000 0.869 61 R HN 0.901 nan 8.270 nan 0.000 0.455 62 E N 0.002 120.209 120.200 0.011 0.000 2.150 62 E HA -0.162 4.188 4.350 0.001 0.000 0.193 62 E C 0.972 177.634 176.600 0.102 0.000 0.985 62 E CA 1.362 57.793 56.400 0.052 0.000 0.814 62 E CB 0.096 29.824 29.700 0.045 0.000 0.752 62 E HN 0.323 nan 8.360 nan 0.000 0.466 63 D N -0.144 120.306 120.400 0.083 0.000 2.317 63 D HA -0.027 4.613 4.640 0.001 0.000 0.211 63 D C 1.501 177.762 176.300 -0.064 0.000 0.966 63 D CA 0.845 54.946 54.000 0.168 0.000 0.876 63 D CB 0.170 41.108 40.800 0.231 0.000 0.927 63 D HN 0.281 nan 8.370 nan 0.000 0.519 64 A N 0.312 122.866 122.820 -0.444 0.000 1.835 64 A HA -0.161 4.159 4.320 0.001 0.000 0.213 64 A C 2.127 179.494 177.584 -0.362 0.000 1.210 64 A CA 0.764 52.110 52.037 -1.152 0.000 0.605 64 A CB -1.228 17.214 19.000 -0.931 0.000 0.860 64 A HN 0.241 nan 8.150 nan 0.000 0.447 65 Y N 1.506 121.678 120.300 -0.212 0.000 2.241 65 Y HA -0.286 4.264 4.550 0.001 0.000 0.286 65 Y C 2.147 178.075 175.900 0.046 0.000 1.166 65 Y CA 2.207 60.288 58.100 -0.032 0.000 1.203 65 Y CB -0.142 38.334 38.460 0.025 0.000 0.977 65 Y HN 0.349 nan 8.280 nan 0.000 0.529 66 N N -0.729 118.067 118.700 0.161 0.000 2.171 66 N HA -0.191 4.549 4.740 0.001 0.000 0.184 66 N C 1.407 176.682 175.510 -0.392 0.000 1.021 66 N CA 1.418 54.526 53.050 0.097 0.000 0.854 66 N CB -1.095 37.602 38.487 0.351 0.000 0.994 66 N HN 0.656 nan 8.380 nan 0.000 0.426 67 W N 1.047 121.824 121.300 -0.872 0.000 2.335 67 W HA -0.245 4.415 4.660 0.000 0.000 0.311 67 W C 2.230 178.385 176.519 -0.607 0.000 1.213 67 W CA 1.333 57.978 57.345 -1.167 0.000 1.274 67 W CB -0.914 28.257 29.460 -0.481 0.000 1.148 67 W HN 0.126 nan 8.180 nan 0.000 0.498 68 Y N 0.331 120.116 120.300 -0.859 0.000 2.145 68 Y HA -0.233 4.318 4.550 0.000 0.000 0.286 68 Y C 1.994 177.395 175.900 -0.831 0.000 1.145 68 Y CA 2.642 60.017 58.100 -1.209 0.000 1.148 68 Y CB -0.915 36.981 38.460 -0.941 0.000 0.981 68 Y HN 0.036 nan 8.280 nan 0.000 0.507 69 H N -0.367 118.497 119.070 -0.342 0.000 2.592 69 H HA 0.185 4.741 4.556 0.001 0.000 0.291 69 H C 0.441 175.648 175.328 -0.201 0.000 1.052 69 H CA 0.091 55.985 56.048 -0.257 0.000 1.175 69 H CB -0.199 29.416 29.762 -0.246 0.000 1.378 69 H HN 0.116 nan 8.280 nan 0.000 0.576 70 S N -0.832 114.747 115.700 -0.201 0.000 2.616 70 S HA 0.076 4.547 4.470 0.001 0.000 0.277 70 S C 1.328 175.886 174.600 -0.070 0.000 1.234 70 S CA -0.839 57.312 58.200 -0.081 0.000 1.028 70 S CB 2.338 65.481 63.200 -0.095 0.000 0.988 70 S HN 0.285 nan 8.310 nan 0.000 0.522 71 E N 1.615 121.817 120.200 0.003 0.000 2.021 71 E HA -0.225 4.125 4.350 0.001 0.000 0.200 71 E C 2.010 178.587 176.600 -0.039 0.000 1.015 71 E CA 2.171 58.562 56.400 -0.015 0.000 0.824 71 E CB -0.356 29.355 29.700 0.019 0.000 0.762 71 E HN 0.804 nan 8.360 nan 0.000 0.454 72 E N 0.043 120.251 120.200 0.012 0.000 2.055 72 E HA -0.311 4.040 4.350 0.001 0.000 0.209 72 E C 2.303 178.870 176.600 -0.055 0.000 1.036 72 E CA 1.907 58.316 56.400 0.015 0.000 0.849 72 E CB -1.298 28.466 29.700 0.105 0.000 0.767 72 E HN 0.529 nan 8.360 nan 0.000 0.461 73 Y N 2.201 122.361 120.300 -0.233 0.000 2.181 73 Y HA -0.169 4.382 4.550 0.000 0.000 0.288 73 Y C 2.533 178.199 175.900 -0.391 0.000 1.146 73 Y CA 2.077 59.942 58.100 -0.392 0.000 1.164 73 Y CB -0.091 37.841 38.460 -0.881 0.000 0.982 73 Y HN -0.007 nan 8.280 nan 0.000 0.515 74 Q N -0.285 119.311 119.800 -0.339 0.000 2.291 74 Q HA -0.123 4.217 4.340 0.001 0.000 0.206 74 Q C 2.249 178.061 176.000 -0.314 0.000 0.976 74 Q CA 1.103 56.690 55.803 -0.361 0.000 0.875 74 Q CB -0.405 28.199 28.738 -0.224 0.000 0.927 74 Q HN 0.617 nan 8.270 nan 0.000 0.450 75 A N 0.236 122.908 122.820 -0.247 0.000 2.209 75 A HA 0.008 4.329 4.320 0.001 0.000 0.212 75 A C 1.794 179.256 177.584 -0.204 0.000 1.158 75 A CA 0.414 52.344 52.037 -0.179 0.000 0.742 75 A CB -0.180 18.753 19.000 -0.111 0.000 0.790 75 A HN 0.262 nan 8.150 nan 0.000 0.472 76 L N -1.036 119.988 121.223 -0.331 0.000 2.554 76 L HA 0.172 4.512 4.340 0.001 0.000 0.225 76 L C 1.829 178.526 176.870 -0.288 0.000 1.104 76 L CA 0.162 54.849 54.840 -0.256 0.000 0.866 76 L CB -0.288 41.614 42.059 -0.261 0.000 1.047 76 L HN 0.339 nan 8.230 nan 0.000 0.468 77 I N -0.494 119.838 120.570 -0.396 0.000 2.353 77 I HA -0.200 3.970 4.170 0.001 0.000 0.248 77 I C 2.566 178.535 176.117 -0.247 0.000 1.119 77 I CA 0.681 61.755 61.300 -0.376 0.000 1.417 77 I CB -0.221 37.555 38.000 -0.373 0.000 1.078 77 I HN 0.167 nan 8.210 nan 0.000 0.421 78 S N 0.649 116.239 115.700 -0.182 0.000 2.389 78 S HA -0.315 4.155 4.470 0.001 0.000 0.229 78 S C 2.221 176.750 174.600 -0.118 0.000 1.048 78 S CA 2.733 60.858 58.200 -0.125 0.000 1.117 78 S CB -0.642 62.502 63.200 -0.094 0.000 1.020 78 S HN 0.656 nan 8.310 nan 0.000 0.430 79 T N 1.442 115.934 114.554 -0.104 0.000 2.708 79 T HA -0.149 4.201 4.350 0.001 0.000 0.266 79 T C 1.870 176.497 174.700 -0.122 0.000 1.037 79 T CA 1.697 63.755 62.100 -0.069 0.000 1.146 79 T CB -0.429 68.433 68.868 -0.009 0.000 0.865 79 T HN 0.375 nan 8.240 nan 0.000 0.435 80 R N 0.625 120.969 120.500 -0.260 0.000 2.113 80 R HA -0.182 4.158 4.340 0.001 0.000 0.244 80 R C 1.933 178.045 176.300 -0.313 0.000 1.142 80 R CA 2.451 58.210 56.100 -0.568 0.000 0.953 80 R CB -0.632 29.045 30.300 -1.038 0.000 0.860 80 R HN 0.468 nan 8.270 nan 0.000 0.438 81 D N 0.267 120.535 120.400 -0.220 0.000 2.178 81 D HA -0.105 4.536 4.640 0.001 0.000 0.202 81 D C 1.978 178.231 176.300 -0.079 0.000 0.974 81 D CA 0.852 54.775 54.000 -0.127 0.000 0.841 81 D CB -0.065 40.671 40.800 -0.107 0.000 0.953 81 D HN 0.317 nan 8.370 nan 0.000 0.478 82 L N 0.500 121.677 121.223 -0.076 0.000 2.109 82 L HA 0.050 4.391 4.340 0.001 0.000 0.207 82 L C 1.738 178.592 176.870 -0.028 0.000 1.086 82 L CA 0.539 55.354 54.840 -0.042 0.000 0.760 82 L CB -0.705 41.334 42.059 -0.034 0.000 0.910 82 L HN -0.020 nan 8.230 nan 0.000 0.437 86 S N 0.673 116.419 115.700 0.076 0.000 2.651 86 S HA 0.801 5.271 4.470 0.001 0.000 0.279 86 S C -1.377 173.280 174.600 0.095 0.000 1.148 86 S CA -0.914 57.271 58.200 -0.025 0.000 0.837 86 S CB 2.652 65.950 63.200 0.164 0.000 1.138 86 S HN 0.406 nan 8.310 nan 0.000 0.478 87 Q N 0.396 120.229 119.800 0.055 0.000 2.292 87 Q HA 0.633 4.974 4.340 0.001 0.000 0.270 87 Q C -1.839 174.305 176.000 0.240 0.000 1.024 87 Q CA -0.662 55.254 55.803 0.189 0.000 0.768 87 Q CB 1.235 30.070 28.738 0.162 0.000 1.250 87 Q HN 0.633 nan 8.270 nan 0.000 0.447 88 F N 1.793 121.763 119.950 0.034 0.000 2.420 88 F HA 0.383 4.911 4.527 0.001 0.000 0.342 88 F C 0.010 175.807 175.800 -0.005 0.000 1.113 88 F CA -0.724 57.290 58.000 0.024 0.000 1.059 88 F CB 2.078 41.066 39.000 -0.020 0.000 1.128 88 F HN 0.516 nan 8.300 nan 0.000 0.475 89 Q N 3.188 123.062 119.800 0.124 0.000 2.340 89 Q HA 0.532 4.872 4.340 0.001 0.000 0.268 89 Q C -1.463 174.589 176.000 0.088 0.000 1.031 89 Q CA -0.780 55.077 55.803 0.090 0.000 0.804 89 Q CB 2.552 31.333 28.738 0.072 0.000 1.286 89 Q HN 0.488 nan 8.270 nan 0.000 0.448 90 L N 4.560 125.828 121.223 0.075 0.000 2.296 90 L HA 0.707 5.047 4.340 0.001 0.000 0.286 90 L C -1.247 175.673 176.870 0.085 0.000 1.023 90 L CA -0.552 54.337 54.840 0.082 0.000 0.812 90 L CB 1.008 43.107 42.059 0.066 0.000 1.223 90 L HN 0.751 nan 8.230 nan 0.000 0.421 91 I N 2.805 123.441 120.570 0.111 0.000 2.647 91 I HA 1.008 5.178 4.170 0.001 0.000 0.295 91 I C 0.032 176.225 176.117 0.127 0.000 1.078 91 I CA -0.069 61.297 61.300 0.110 0.000 1.048 91 I CB 1.886 39.952 38.000 0.110 0.000 1.239 91 I HN 0.922 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.855 108.800 0.091 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.147 45.100 0.079 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925