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 1vk8_1_D DATA FIRST_RESID 2 DATA SEQUENCE PKVTVSIKVV PAVEDGRLHE VIDRAIEKIS SWGXKYEVGP SNTTVEGEFE DATA SEQUENCE EIXDRVKELA RYLEQFAKRF VLQLDIDYKA GGITIEEKVS KYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.267 177.300 -0.055 0.000 1.155 2 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 2 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 3 K N 0.371 120.740 120.400 -0.053 0.000 2.139 3 K HA 0.781 5.100 4.320 -0.000 0.000 0.243 3 K C 0.170 176.725 176.600 -0.075 0.000 0.983 3 K CA -0.924 55.344 56.287 -0.032 0.000 0.890 3 K CB 1.993 34.493 32.500 0.001 0.000 1.090 3 K HN 0.356 nan 8.250 nan 0.000 0.445 4 V N -2.538 117.362 119.914 -0.022 0.000 3.046 4 V HA 0.652 4.772 4.120 -0.000 0.000 0.316 4 V C -0.394 175.734 176.094 0.056 0.000 1.104 4 V CA -0.907 61.380 62.300 -0.021 0.000 1.006 4 V CB 1.635 33.462 31.823 0.006 0.000 1.058 4 V HN 0.920 nan 8.190 nan 0.000 0.440 5 T N -0.409 114.183 114.554 0.063 0.000 2.859 5 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 5 T C -0.669 174.108 174.700 0.129 0.000 1.005 5 T CA -0.652 61.504 62.100 0.094 0.000 1.025 5 T CB 1.443 70.353 68.868 0.071 0.000 0.977 5 T HN 1.021 nan 8.240 nan 0.000 0.458 6 V N 2.742 122.748 119.914 0.152 0.000 2.482 6 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 6 V C -0.119 176.060 176.094 0.142 0.000 1.026 6 V CA -0.864 61.537 62.300 0.169 0.000 0.856 6 V CB 1.876 33.831 31.823 0.220 0.000 1.001 6 V HN 1.099 nan 8.190 nan 0.000 0.424 7 S N 5.973 121.742 115.700 0.114 0.000 2.499 7 S HA 0.694 5.164 4.470 -0.000 0.000 0.279 7 S C -0.288 174.367 174.600 0.091 0.000 1.219 7 S CA -0.339 57.915 58.200 0.090 0.000 1.062 7 S CB 0.825 64.065 63.200 0.067 0.000 0.978 7 S HN 0.541 nan 8.310 nan 0.000 0.489 8 I N 3.023 123.640 120.570 0.078 0.000 2.406 8 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 8 I C -0.103 176.041 176.117 0.046 0.000 0.999 8 I CA -0.536 60.810 61.300 0.077 0.000 1.124 8 I CB 1.666 39.715 38.000 0.080 0.000 1.289 8 I HN 0.387 nan 8.210 nan 0.000 0.441 9 K N 6.033 126.466 120.400 0.055 0.000 2.426 9 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 9 K C -1.699 174.934 176.600 0.055 0.000 0.936 9 K CA -0.528 55.783 56.287 0.039 0.000 0.801 9 K CB 2.154 34.677 32.500 0.039 0.000 1.139 9 K HN 0.408 nan 8.250 nan 0.000 0.424 10 V N 4.217 124.147 119.914 0.026 0.000 2.417 10 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 10 V C -0.663 175.450 176.094 0.033 0.000 1.024 10 V CA -0.862 61.458 62.300 0.033 0.000 0.861 10 V CB 1.672 33.457 31.823 -0.064 0.000 0.985 10 V HN 0.526 nan 8.190 nan 0.000 0.436 11 V N 6.964 126.932 119.914 0.091 0.000 2.327 11 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 11 V C -2.292 173.877 176.094 0.126 0.000 1.019 11 V CA -1.449 60.895 62.300 0.073 0.000 0.814 11 V CB 1.534 33.395 31.823 0.062 0.000 1.040 11 V HN 0.731 nan 8.190 nan 0.000 0.440 12 P HA 0.343 nan 4.420 nan 0.000 0.278 12 P C -0.382 176.983 177.300 0.109 0.000 1.238 12 P CA -0.344 62.846 63.100 0.150 0.000 0.794 12 P CB 1.645 33.396 31.700 0.084 0.000 0.955 13 A N 3.023 125.916 122.820 0.121 0.000 2.923 13 A HA 0.519 4.839 4.320 -0.000 0.000 0.306 13 A C 0.254 177.879 177.584 0.069 0.000 1.542 13 A CA -0.319 51.763 52.037 0.076 0.000 1.225 13 A CB -1.003 18.033 19.000 0.061 0.000 1.147 13 A HN 0.446 nan 8.150 nan 0.000 0.542 14 V N -0.081 119.868 119.914 0.058 0.000 3.147 14 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 14 V C -0.495 175.625 176.094 0.043 0.000 1.209 14 V CA -1.291 61.040 62.300 0.053 0.000 1.023 14 V CB 1.402 33.262 31.823 0.061 0.000 1.059 14 V HN 0.844 nan 8.190 nan 0.000 0.435 15 E N 0.105 120.330 120.200 0.042 0.000 2.442 15 E HA 0.044 4.394 4.350 -0.000 0.000 0.262 15 E C 0.659 177.290 176.600 0.051 0.000 1.004 15 E CA 0.567 56.991 56.400 0.039 0.000 0.928 15 E CB 0.527 30.249 29.700 0.035 0.000 0.937 15 E HN 0.906 nan 8.360 nan 0.000 0.446 16 D N 3.270 123.699 120.400 0.048 0.000 2.170 16 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 16 D C 1.863 178.253 176.300 0.150 0.000 1.004 16 D CA 2.248 56.286 54.000 0.062 0.000 0.860 16 D CB -0.396 40.435 40.800 0.051 0.000 0.931 16 D HN 0.638 nan 8.370 nan 0.000 0.448 17 G N -0.583 108.291 108.800 0.124 0.000 2.462 17 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 17 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 17 G C 1.710 176.685 174.900 0.125 0.000 1.121 17 G CA 0.565 45.733 45.100 0.113 0.000 0.758 17 G HN 0.299 nan 8.290 nan 0.000 0.559 18 R N -0.928 119.649 120.500 0.128 0.000 2.362 18 R HA 0.275 4.615 4.340 -0.000 0.000 0.227 18 R C 1.831 178.211 176.300 0.134 0.000 0.905 18 R CA -0.504 55.661 56.100 0.109 0.000 1.067 18 R CB -0.007 30.331 30.300 0.064 0.000 1.078 18 R HN 0.185 nan 8.270 nan 0.000 0.516 19 L N 0.773 122.092 121.223 0.159 0.000 2.043 19 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 19 L C 2.081 178.964 176.870 0.021 0.000 1.075 19 L CA 1.901 56.755 54.840 0.024 0.000 0.752 19 L CB -0.623 41.353 42.059 -0.138 0.000 0.891 19 L HN 0.336 nan 8.230 nan 0.000 0.432 20 H N -1.743 117.303 119.070 -0.040 0.000 2.395 20 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 20 H C 1.947 177.226 175.328 -0.081 0.000 1.070 20 H CA 0.957 56.974 56.048 -0.052 0.000 1.356 20 H CB 0.131 29.869 29.762 -0.041 0.000 1.401 20 H HN 0.510 nan 8.280 nan 0.000 0.524 21 E N 2.057 122.294 120.200 0.062 0.000 2.031 21 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 21 E C 2.281 178.777 176.600 -0.173 0.000 0.994 21 E CA 1.346 57.707 56.400 -0.066 0.000 0.800 21 E CB -0.014 29.652 29.700 -0.056 0.000 0.752 21 E HN 0.184 nan 8.360 nan 0.000 0.447 22 V N 1.807 121.641 119.914 -0.133 0.000 2.332 22 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 22 V C 2.614 178.594 176.094 -0.189 0.000 1.055 22 V CA 1.422 63.610 62.300 -0.186 0.000 1.038 22 V CB -0.496 31.273 31.823 -0.089 0.000 0.651 22 V HN 0.358 nan 8.190 nan 0.000 0.450 23 I N 0.259 120.755 120.570 -0.122 0.000 2.226 23 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 23 I C 2.315 178.361 176.117 -0.119 0.000 1.100 23 I CA 1.482 62.716 61.300 -0.110 0.000 1.374 23 I CB -1.423 36.530 38.000 -0.080 0.000 1.057 23 I HN 0.328 nan 8.210 nan 0.000 0.413 24 D N 0.778 121.109 120.400 -0.115 0.000 2.133 24 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 24 D C 2.308 178.513 176.300 -0.158 0.000 1.001 24 D CA 1.135 55.063 54.000 -0.120 0.000 0.844 24 D CB -0.172 40.558 40.800 -0.118 0.000 0.944 24 D HN 0.178 nan 8.370 nan 0.000 0.447 25 R N 0.465 120.824 120.500 -0.236 0.000 2.092 25 R HA 0.085 4.425 4.340 -0.000 0.000 0.231 25 R C 2.166 178.439 176.300 -0.045 0.000 1.119 25 R CA 0.958 56.926 56.100 -0.219 0.000 0.970 25 R CB -0.946 28.967 30.300 -0.645 0.000 0.864 25 R HN 0.175 nan 8.270 nan 0.000 0.440 26 A N 1.155 123.917 122.820 -0.096 0.000 1.877 26 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 26 A C 2.331 179.800 177.584 -0.191 0.000 1.186 26 A CA 1.246 53.230 52.037 -0.088 0.000 0.620 26 A CB -0.526 18.405 19.000 -0.114 0.000 0.822 26 A HN 0.190 nan 8.150 nan 0.000 0.443 27 I N -0.681 119.773 120.570 -0.193 0.000 2.226 27 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 27 I C 2.556 178.481 176.117 -0.320 0.000 1.100 27 I CA 1.749 62.896 61.300 -0.254 0.000 1.374 27 I CB -0.343 37.562 38.000 -0.159 0.000 1.057 27 I HN 0.539 nan 8.210 nan 0.000 0.413 28 E N 1.323 121.389 120.200 -0.223 0.000 2.070 28 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 28 E C 2.138 178.565 176.600 -0.290 0.000 1.004 28 E CA 1.742 58.017 56.400 -0.208 0.000 0.805 28 E CB 0.048 29.676 29.700 -0.120 0.000 0.744 28 E HN 0.150 nan 8.360 nan 0.000 0.451 29 K N 0.842 121.066 120.400 -0.293 0.000 2.026 29 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 29 K C 1.957 178.156 176.600 -0.669 0.000 1.048 29 K CA 1.549 57.608 56.287 -0.381 0.000 0.929 29 K CB -0.453 31.846 32.500 -0.335 0.000 0.713 29 K HN 0.231 nan 8.250 nan 0.000 0.439 30 I N 0.968 120.988 120.570 -0.916 0.000 2.264 30 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 30 I C 2.153 177.491 176.117 -1.299 0.000 1.111 30 I CA 1.615 61.927 61.300 -1.646 0.000 1.382 30 I CB -0.454 36.836 38.000 -1.184 0.000 1.060 30 I HN 0.322 nan 8.210 nan 0.000 0.418 31 S N 0.054 115.180 115.700 -0.956 0.000 2.447 31 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 31 S C 2.019 176.423 174.600 -0.326 0.000 1.006 31 S CA 1.100 58.840 58.200 -0.767 0.000 0.957 31 S CB -0.627 62.263 63.200 -0.517 0.000 0.773 31 S HN 0.556 nan 8.310 nan 0.000 0.507 32 S N -0.526 114.995 115.700 -0.299 0.000 2.561 32 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 32 S C 1.199 175.880 174.600 0.135 0.000 0.977 32 S CA -0.031 58.128 58.200 -0.068 0.000 0.926 32 S CB -0.756 62.411 63.200 -0.055 0.000 0.769 32 S HN 0.698 nan 8.310 nan 0.000 0.533 33 W N 2.420 123.667 121.300 -0.089 0.000 2.678 33 W HA 0.465 5.124 4.660 -0.000 0.000 0.256 33 W C 1.579 178.090 176.519 -0.014 0.000 1.280 33 W CA 0.042 57.355 57.345 -0.054 0.000 1.345 33 W CB -1.447 27.979 29.460 -0.056 0.000 1.118 33 W HN 0.606 nan 8.180 nan 0.000 0.629 37 Y N -0.033 120.270 120.300 0.005 0.000 2.597 37 Y HA 0.678 5.228 4.550 0.000 0.000 0.340 37 Y C -1.664 174.225 175.900 -0.019 0.000 1.097 37 Y CA -0.906 57.187 58.100 -0.012 0.000 1.037 37 Y CB 1.999 40.425 38.460 -0.056 0.000 1.305 37 Y HN 0.563 nan 8.280 nan 0.000 0.463 38 E N 1.943 122.178 120.200 0.059 0.000 2.274 38 E HA 0.562 4.912 4.350 -0.000 0.000 0.269 38 E C -1.960 174.698 176.600 0.096 0.000 0.891 38 E CA -0.943 55.451 56.400 -0.011 0.000 0.784 38 E CB 2.321 32.011 29.700 -0.015 0.000 1.225 38 E HN 0.702 nan 8.360 nan 0.000 0.412 39 V N 3.627 123.598 119.914 0.095 0.000 2.461 39 V HA 0.519 4.639 4.120 -0.000 0.000 0.275 39 V C 0.800 176.912 176.094 0.029 0.000 1.047 39 V CA 0.030 62.375 62.300 0.074 0.000 0.955 39 V CB 1.043 32.911 31.823 0.074 0.000 0.988 39 V HN 0.717 nan 8.190 nan 0.000 0.471 40 G N 4.753 113.566 108.800 0.020 0.000 2.597 40 G HA2 0.587 4.547 3.960 -0.000 0.000 0.317 40 G HA3 0.587 4.547 3.960 -0.000 0.000 0.317 40 G C -1.602 173.298 174.900 0.000 0.000 1.230 40 G CA -1.125 43.980 45.100 0.008 0.000 0.996 40 G HN 0.538 nan 8.290 nan 0.000 0.490 41 P HA -0.074 nan 4.420 nan 0.000 0.219 41 P C 1.578 178.870 177.300 -0.013 0.000 1.146 41 P CA 1.840 64.934 63.100 -0.010 0.000 0.808 41 P CB 0.301 31.994 31.700 -0.011 0.000 0.779 42 S N -2.404 113.292 115.700 -0.007 0.000 2.520 42 S HA 0.144 4.614 4.470 -0.000 0.000 0.219 42 S C 0.496 175.096 174.600 0.000 0.000 1.028 42 S CA -0.218 57.979 58.200 -0.006 0.000 0.921 42 S CB -0.505 62.693 63.200 -0.003 0.000 0.844 42 S HN 0.273 nan 8.310 nan 0.000 0.495 43 N N -0.578 118.125 118.700 0.004 0.000 3.185 43 N HA 0.347 5.087 4.740 -0.000 0.000 0.238 43 N C -1.909 173.610 175.510 0.014 0.000 1.451 43 N CA -0.543 52.514 53.050 0.011 0.000 0.888 43 N CB 0.701 39.202 38.487 0.025 0.000 1.413 43 N HN -0.101 nan 8.380 nan 0.000 0.511 44 T N 0.310 114.873 114.554 0.015 0.000 2.792 44 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 44 T C -0.932 173.798 174.700 0.051 0.000 0.990 44 T CA -0.300 61.816 62.100 0.027 0.000 0.960 44 T CB 1.025 69.877 68.868 -0.027 0.000 0.939 44 T HN 0.503 nan 8.240 nan 0.000 0.439 45 T N 3.259 117.862 114.554 0.081 0.000 2.767 45 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 45 T C 0.297 175.078 174.700 0.136 0.000 0.973 45 T CA -0.637 61.521 62.100 0.096 0.000 0.996 45 T CB 0.871 69.785 68.868 0.076 0.000 0.927 45 T HN 0.560 nan 8.240 nan 0.000 0.456 46 V N 1.411 121.418 119.914 0.155 0.000 2.630 46 V HA 0.713 4.833 4.120 -0.000 0.000 0.305 46 V C -0.317 175.879 176.094 0.169 0.000 1.046 46 V CA -0.953 61.467 62.300 0.199 0.000 0.934 46 V CB 1.814 33.801 31.823 0.273 0.000 1.003 46 V HN 0.907 nan 8.190 nan 0.000 0.451 47 E N 2.200 122.493 120.200 0.154 0.000 2.176 47 E HA 0.742 5.092 4.350 -0.000 0.000 0.267 47 E C -0.135 176.539 176.600 0.122 0.000 0.893 47 E CA 0.074 56.544 56.400 0.116 0.000 0.761 47 E CB 1.607 31.355 29.700 0.081 0.000 1.133 47 E HN 1.368 nan 8.360 nan 0.000 0.409 48 G N 2.964 111.828 108.800 0.108 0.000 2.325 48 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.295 48 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.295 48 G C -1.320 173.629 174.900 0.082 0.000 1.274 48 G CA -0.808 44.346 45.100 0.090 0.000 0.857 48 G HN 0.466 nan 8.290 nan 0.000 0.499 49 E N -0.024 120.213 120.200 0.061 0.000 2.316 49 E HA 0.222 4.572 4.350 -0.000 0.000 0.275 49 E C 0.631 177.293 176.600 0.104 0.000 1.029 49 E CA -0.594 55.846 56.400 0.067 0.000 0.871 49 E CB 0.971 30.692 29.700 0.035 0.000 1.022 49 E HN 0.336 nan 8.360 nan 0.000 0.418 50 F N 5.425 125.378 119.950 0.005 0.000 2.069 50 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 50 F C 1.686 177.505 175.800 0.031 0.000 1.113 50 F CA 1.889 59.916 58.000 0.044 0.000 1.214 50 F CB 0.121 39.191 39.000 0.117 0.000 0.978 50 F HN 0.616 nan 8.300 nan 0.000 0.474 51 E N -0.235 119.876 120.200 -0.148 0.000 2.106 51 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 51 E C 2.142 178.589 176.600 -0.256 0.000 0.984 51 E CA 1.226 57.453 56.400 -0.287 0.000 0.806 51 E CB -0.411 29.233 29.700 -0.093 0.000 0.750 51 E HN 0.623 nan 8.360 nan 0.000 0.458 52 E N 0.961 121.058 120.200 -0.171 0.000 2.077 52 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 52 E C 1.056 177.484 176.600 -0.286 0.000 0.989 52 E CA 0.304 56.589 56.400 -0.192 0.000 0.800 52 E CB 0.090 29.713 29.700 -0.127 0.000 0.746 52 E HN 0.097 nan 8.360 nan 0.000 0.452 56 R N 1.272 121.484 120.500 -0.480 0.000 2.115 56 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 56 R C 2.091 178.150 176.300 -0.402 0.000 1.111 56 R CA 0.640 56.280 56.100 -0.767 0.000 0.976 56 R CB -0.668 28.539 30.300 -1.822 0.000 0.870 56 R HN 0.176 nan 8.270 nan 0.000 0.445 57 V N 1.513 121.289 119.914 -0.230 0.000 2.427 57 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 57 V C 2.184 178.311 176.094 0.055 0.000 1.051 57 V CA 1.618 63.939 62.300 0.034 0.000 1.048 57 V CB -0.352 31.503 31.823 0.053 0.000 0.666 57 V HN 0.303 nan 8.190 nan 0.000 0.456 58 K N 0.080 120.471 120.400 -0.014 0.000 2.044 58 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 58 K C 2.135 178.769 176.600 0.056 0.000 1.049 58 K CA 2.088 58.384 56.287 0.016 0.000 0.927 58 K CB -0.261 32.224 32.500 -0.025 0.000 0.713 58 K HN 0.553 nan 8.250 nan 0.000 0.443 59 E N 0.702 120.917 120.200 0.026 0.000 2.077 59 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 59 E C 2.021 178.727 176.600 0.178 0.000 0.989 59 E CA 0.893 57.335 56.400 0.071 0.000 0.800 59 E CB -0.114 29.591 29.700 0.008 0.000 0.746 59 E HN 0.112 nan 8.360 nan 0.000 0.452 60 L N 1.124 122.482 121.223 0.225 0.000 2.012 60 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 60 L C 2.228 179.271 176.870 0.288 0.000 1.073 60 L CA 2.207 57.231 54.840 0.307 0.000 0.748 60 L CB -0.688 41.588 42.059 0.362 0.000 0.891 60 L HN 0.065 nan 8.230 nan 0.000 0.431 61 A N -0.663 122.318 122.820 0.268 0.000 1.902 61 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 61 A C 2.275 180.061 177.584 0.336 0.000 1.181 61 A CA 1.599 53.853 52.037 0.363 0.000 0.623 61 A CB -0.521 18.676 19.000 0.328 0.000 0.818 61 A HN 0.448 nan 8.150 nan 0.000 0.443 62 R N -1.500 119.138 120.500 0.230 0.000 2.081 62 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 62 R C 2.003 178.412 176.300 0.183 0.000 1.131 62 R CA 1.662 57.868 56.100 0.176 0.000 0.960 62 R CB -1.420 28.956 30.300 0.128 0.000 0.856 62 R HN 0.736 nan 8.270 nan 0.000 0.436 63 Y N 1.614 121.974 120.300 0.099 0.000 2.128 63 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 63 Y C 2.087 178.050 175.900 0.104 0.000 1.154 63 Y CA 1.444 59.600 58.100 0.093 0.000 1.149 63 Y CB -0.407 38.131 38.460 0.131 0.000 0.976 63 Y HN -0.075 nan 8.280 nan 0.000 0.505 64 L N 0.253 121.509 121.223 0.055 0.000 2.275 64 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 64 L C 2.428 179.284 176.870 -0.022 0.000 1.119 64 L CA 1.547 56.344 54.840 -0.071 0.000 0.790 64 L CB -0.584 41.221 42.059 -0.423 0.000 0.919 64 L HN 0.330 nan 8.230 nan 0.000 0.443 65 E N 0.824 121.084 120.200 0.100 0.000 2.204 65 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 65 E C 2.103 178.661 176.600 -0.071 0.000 0.990 65 E CA 1.216 57.701 56.400 0.140 0.000 0.821 65 E CB 0.080 29.856 29.700 0.126 0.000 0.750 65 E HN 0.651 nan 8.360 nan 0.000 0.477 66 Q N -0.956 118.651 119.800 -0.322 0.000 2.369 66 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 66 Q C 1.057 176.677 176.000 -0.633 0.000 0.963 66 Q CA 0.937 56.419 55.803 -0.536 0.000 0.894 66 Q CB -0.023 28.245 28.738 -0.783 0.000 0.965 66 Q HN 0.293 nan 8.270 nan 0.000 0.475 67 F N 0.833 120.705 119.950 -0.131 0.000 2.622 67 F HA 0.477 5.004 4.527 -0.000 0.000 0.288 67 F C 0.748 176.522 175.800 -0.044 0.000 1.120 67 F CA -0.005 57.929 58.000 -0.110 0.000 1.423 67 F CB 0.765 39.659 39.000 -0.175 0.000 1.127 67 F HN 0.085 nan 8.300 nan 0.000 0.588 68 A N -0.083 122.827 122.820 0.150 0.000 2.429 68 A HA 0.527 4.847 4.320 -0.000 0.000 0.289 68 A C 0.513 178.244 177.584 0.245 0.000 1.043 68 A CA -0.606 51.542 52.037 0.185 0.000 0.722 68 A CB 1.166 20.293 19.000 0.212 0.000 1.243 68 A HN -0.117 nan 8.150 nan 0.000 0.415 69 K N 0.323 120.811 120.400 0.147 0.000 2.365 69 K HA 0.018 4.338 4.320 -0.000 0.000 0.199 69 K C 0.542 177.183 176.600 0.067 0.000 1.045 69 K CA 0.915 57.261 56.287 0.098 0.000 0.962 69 K CB -0.093 32.431 32.500 0.041 0.000 0.759 69 K HN 0.621 nan 8.250 nan 0.000 0.469 70 R N 0.160 120.726 120.500 0.109 0.000 2.514 70 R HA 0.327 4.667 4.340 -0.000 0.000 0.296 70 R C -1.560 174.822 176.300 0.136 0.000 1.012 70 R CA -0.618 55.484 56.100 0.004 0.000 0.897 70 R CB 0.593 30.895 30.300 0.003 0.000 1.184 70 R HN -0.058 nan 8.270 nan 0.000 0.440 71 F N 0.893 120.857 119.950 0.023 0.000 2.654 71 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 71 F C -1.495 174.320 175.800 0.026 0.000 1.108 71 F CA -1.401 56.614 58.000 0.026 0.000 0.957 71 F CB 1.052 40.074 39.000 0.035 0.000 1.309 71 F HN 0.048 nan 8.300 nan 0.000 0.446 72 V N 3.020 123.067 119.914 0.222 0.000 2.465 72 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 72 V C -0.730 175.526 176.094 0.270 0.000 1.045 72 V CA -0.409 61.978 62.300 0.147 0.000 0.938 72 V CB 1.296 33.175 31.823 0.092 0.000 0.986 72 V HN 0.715 nan 8.190 nan 0.000 0.467 73 L N 5.908 127.269 121.223 0.229 0.000 2.349 73 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 73 L C -0.470 176.485 176.870 0.142 0.000 0.996 73 L CA 0.159 55.141 54.840 0.237 0.000 0.825 73 L CB 1.741 43.999 42.059 0.332 0.000 1.243 73 L HN 0.699 nan 8.230 nan 0.000 0.412 74 Q N 5.748 125.619 119.800 0.118 0.000 2.340 74 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 74 Q C -1.495 174.564 176.000 0.098 0.000 1.031 74 Q CA -0.651 55.208 55.803 0.093 0.000 0.804 74 Q CB 2.723 31.504 28.738 0.072 0.000 1.286 74 Q HN 0.602 nan 8.270 nan 0.000 0.448 75 L N 1.832 123.116 121.223 0.101 0.000 2.341 75 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 75 L C -0.770 176.162 176.870 0.104 0.000 1.005 75 L CA -0.878 54.031 54.840 0.116 0.000 0.818 75 L CB 1.612 43.754 42.059 0.139 0.000 1.259 75 L HN 0.554 nan 8.230 nan 0.000 0.418 76 D N 4.198 124.658 120.400 0.101 0.000 2.453 76 D HA 0.475 5.115 4.640 -0.000 0.000 0.238 76 D C -0.819 175.544 176.300 0.105 0.000 1.088 76 D CA -0.170 53.882 54.000 0.087 0.000 0.854 76 D CB 0.982 41.821 40.800 0.066 0.000 1.076 76 D HN 0.283 nan 8.370 nan 0.000 0.533 77 I N 2.603 123.242 120.570 0.114 0.000 2.354 77 I HA 0.236 4.405 4.170 -0.000 0.000 0.292 77 I C -0.043 176.133 176.117 0.098 0.000 0.989 77 I CA -0.831 60.552 61.300 0.137 0.000 1.188 77 I CB 1.592 39.705 38.000 0.188 0.000 1.342 77 I HN 0.241 nan 8.210 nan 0.000 0.457 78 D N 6.130 126.583 120.400 0.088 0.000 2.396 78 D HA 0.124 4.764 4.640 -0.000 0.000 0.225 78 D C -1.385 174.949 176.300 0.057 0.000 1.121 78 D CA -0.147 53.892 54.000 0.066 0.000 0.853 78 D CB 0.526 41.354 40.800 0.047 0.000 1.043 78 D HN 0.288 nan 8.370 nan 0.000 0.500 79 Y N 3.511 123.765 120.300 -0.076 0.000 2.342 79 Y HA 0.341 4.891 4.550 -0.000 0.000 0.338 79 Y C -0.497 175.354 175.900 -0.082 0.000 0.965 79 Y CA -0.703 57.321 58.100 -0.128 0.000 1.159 79 Y CB 0.851 39.176 38.460 -0.226 0.000 1.157 79 Y HN 0.183 nan 8.280 nan 0.000 0.486 80 K N 4.804 125.090 120.400 -0.189 0.000 2.426 80 K HA 0.742 5.062 4.320 -0.000 0.000 0.254 80 K C -1.036 175.467 176.600 -0.161 0.000 0.936 80 K CA -0.877 55.361 56.287 -0.081 0.000 0.801 80 K CB 1.240 33.705 32.500 -0.058 0.000 1.139 80 K HN 0.775 nan 8.250 nan 0.000 0.424 81 A N 2.291 125.092 122.820 -0.031 0.000 2.548 81 A HA 0.391 4.711 4.320 -0.000 0.000 0.247 81 A C 1.147 178.702 177.584 -0.049 0.000 1.067 81 A CA 1.214 53.235 52.037 -0.026 0.000 0.757 81 A CB -0.601 18.422 19.000 0.038 0.000 0.996 81 A HN 1.149 nan 8.150 nan 0.000 0.504 82 G N 1.250 110.012 108.800 -0.063 0.000 2.217 82 G HA2 0.323 4.283 3.960 -0.000 0.000 0.246 82 G HA3 0.323 4.283 3.960 -0.000 0.000 0.246 82 G C 1.500 176.363 174.900 -0.062 0.000 0.990 82 G CA 0.579 45.651 45.100 -0.047 0.000 0.627 82 G HN 3.175 nan 8.290 nan 0.000 0.522 83 G N -1.304 107.435 108.800 -0.101 0.000 2.650 83 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 83 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 83 G C -0.937 173.918 174.900 -0.076 0.000 1.205 83 G CA 0.010 45.048 45.100 -0.103 0.000 0.781 83 G HN 1.787 nan 8.290 nan 0.000 0.648 84 I N 0.637 121.165 120.570 -0.069 0.000 2.827 84 I HA 0.870 5.039 4.170 -0.000 0.000 0.298 84 I C 0.298 176.406 176.117 -0.014 0.000 1.235 84 I CA 0.324 61.603 61.300 -0.034 0.000 1.021 84 I CB 2.570 40.551 38.000 -0.031 0.000 1.259 84 I HN 1.454 nan 8.210 nan 0.000 0.427 85 T N 3.416 117.971 114.554 0.002 0.000 2.916 85 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 85 T C 1.224 175.937 174.700 0.023 0.000 1.064 85 T CA -0.619 61.489 62.100 0.013 0.000 1.011 85 T CB 1.172 70.046 68.868 0.010 0.000 1.152 85 T HN 0.498 nan 8.240 nan 0.000 0.510 86 I N 0.664 121.251 120.570 0.028 0.000 2.163 86 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 86 I C 2.673 178.808 176.117 0.030 0.000 1.085 86 I CA 1.666 62.985 61.300 0.031 0.000 1.347 86 I CB -0.336 37.681 38.000 0.028 0.000 1.044 86 I HN 0.811 nan 8.210 nan 0.000 0.408 87 E N 0.530 120.742 120.200 0.020 0.000 2.110 87 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 87 E C 2.054 178.667 176.600 0.021 0.000 0.988 87 E CA 1.228 57.638 56.400 0.017 0.000 0.804 87 E CB -0.116 29.588 29.700 0.006 0.000 0.745 87 E HN 0.501 nan 8.360 nan 0.000 0.458 88 E N 0.540 120.752 120.200 0.019 0.000 2.204 88 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 88 E C 1.773 178.396 176.600 0.038 0.000 0.990 88 E CA 0.924 57.335 56.400 0.019 0.000 0.821 88 E CB 0.090 29.798 29.700 0.013 0.000 0.750 88 E HN 0.094 nan 8.360 nan 0.000 0.477 89 K N -0.264 120.167 120.400 0.051 0.000 2.211 89 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 89 K C 1.911 178.592 176.600 0.135 0.000 1.052 89 K CA 0.930 57.264 56.287 0.078 0.000 0.973 89 K CB 0.627 33.161 32.500 0.058 0.000 0.766 89 K HN 0.083 nan 8.250 nan 0.000 0.466 90 V N -2.571 117.415 119.914 0.121 0.000 3.612 90 V HA 0.070 4.190 4.120 -0.000 0.000 0.268 90 V C 1.795 177.983 176.094 0.157 0.000 1.365 90 V CA 0.581 62.993 62.300 0.187 0.000 1.044 90 V CB 0.500 32.389 31.823 0.110 0.000 0.820 90 V HN 0.180 nan 8.190 nan 0.000 0.444 91 S N 2.710 118.445 115.700 0.058 0.000 2.399 91 S HA -0.256 4.214 4.470 -0.000 0.000 0.231 91 S C 1.951 176.519 174.600 -0.053 0.000 1.022 91 S CA 1.718 59.922 58.200 0.007 0.000 0.983 91 S CB -0.763 62.431 63.200 -0.010 0.000 0.803 91 S HN 0.895 nan 8.310 nan 0.000 0.480 92 K N 0.156 120.467 120.400 -0.148 0.000 2.362 92 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 92 K C 0.760 177.072 176.600 -0.481 0.000 1.046 92 K CA 1.070 57.157 56.287 -0.333 0.000 0.952 92 K CB -0.519 31.711 32.500 -0.451 0.000 0.753 92 K HN 0.537 nan 8.250 nan 0.000 0.466 93 Y N 1.208 121.506 120.300 -0.004 0.000 2.468 93 Y HA 0.277 4.827 4.550 0.000 0.000 0.268 93 Y C 0.705 176.602 175.900 -0.006 0.000 1.177 93 Y CA -0.528 57.570 58.100 -0.004 0.000 1.265 93 Y CB 0.319 38.777 38.460 -0.003 0.000 1.103 93 Y HN -0.062 nan 8.280 nan 0.000 0.522 94 R N 0.000 120.536 120.500 0.060 0.000 2.786 94 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 94 R CA 0.000 56.124 56.100 0.040 0.000 0.921 94 R CB 0.000 30.323 30.300 0.039 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535