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_C 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 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 K N 0.485 120.857 120.400 -0.046 0.000 2.185 3 K HA 0.808 5.127 4.320 -0.001 0.000 0.240 3 K C -0.042 176.520 176.600 -0.062 0.000 0.983 3 K CA -1.039 55.235 56.287 -0.022 0.000 0.873 3 K CB 2.092 34.596 32.500 0.007 0.000 1.118 3 K HN 0.317 nan 8.250 nan 0.000 0.441 4 V N -2.373 117.534 119.914 -0.011 0.000 3.113 4 V HA 0.656 4.776 4.120 -0.001 0.000 0.316 4 V C -0.344 175.787 176.094 0.061 0.000 1.125 4 V CA -0.859 61.434 62.300 -0.012 0.000 1.026 4 V CB 1.613 33.450 31.823 0.023 0.000 1.080 4 V HN 0.925 nan 8.190 nan 0.000 0.444 5 T N -0.618 113.978 114.554 0.070 0.000 2.855 5 T HA 0.812 5.161 4.350 -0.001 0.000 0.281 5 T C -0.753 174.025 174.700 0.131 0.000 1.007 5 T CA -0.653 61.505 62.100 0.098 0.000 1.009 5 T CB 1.440 70.353 68.868 0.075 0.000 0.983 5 T HN 1.056 nan 8.240 nan 0.000 0.455 6 V N 2.647 122.652 119.914 0.152 0.000 2.524 6 V HA 0.470 4.589 4.120 -0.001 0.000 0.297 6 V C -0.183 175.999 176.094 0.147 0.000 1.035 6 V CA -0.865 61.536 62.300 0.169 0.000 0.867 6 V CB 1.859 33.809 31.823 0.213 0.000 1.004 6 V HN 1.096 nan 8.190 nan 0.000 0.426 7 S N 5.832 121.604 115.700 0.120 0.000 2.480 7 S HA 0.726 5.196 4.470 -0.001 0.000 0.286 7 S C -0.319 174.341 174.600 0.100 0.000 1.180 7 S CA -0.361 57.898 58.200 0.098 0.000 1.075 7 S CB 1.007 64.252 63.200 0.076 0.000 0.996 7 S HN 0.549 nan 8.310 nan 0.000 0.487 8 I N 2.881 123.505 120.570 0.089 0.000 2.465 8 I HA 0.466 4.635 4.170 -0.001 0.000 0.291 8 I C -0.163 175.991 176.117 0.061 0.000 1.014 8 I CA -0.511 60.843 61.300 0.090 0.000 1.093 8 I CB 1.751 39.809 38.000 0.096 0.000 1.267 8 I HN 0.384 nan 8.210 nan 0.000 0.431 9 K N 5.889 126.330 120.400 0.069 0.000 2.426 9 K HA 0.679 4.998 4.320 -0.001 0.000 0.254 9 K C -1.744 174.897 176.600 0.069 0.000 0.936 9 K CA -0.538 55.781 56.287 0.053 0.000 0.801 9 K CB 2.211 34.741 32.500 0.050 0.000 1.139 9 K HN 0.395 nan 8.250 nan 0.000 0.424 10 V N 4.270 124.210 119.914 0.044 0.000 2.417 10 V HA 0.378 4.497 4.120 -0.001 0.000 0.291 10 V C -0.667 175.457 176.094 0.049 0.000 1.024 10 V CA -0.858 61.473 62.300 0.051 0.000 0.861 10 V CB 1.644 33.444 31.823 -0.038 0.000 0.985 10 V HN 0.520 nan 8.190 nan 0.000 0.436 11 V N 7.013 126.988 119.914 0.102 0.000 2.305 11 V HA 0.365 4.485 4.120 -0.001 0.000 0.275 11 V C -2.310 173.862 176.094 0.130 0.000 1.020 11 V CA -1.568 60.781 62.300 0.082 0.000 0.811 11 V CB 1.484 33.346 31.823 0.066 0.000 1.031 11 V HN 0.723 nan 8.190 nan 0.000 0.439 12 P HA 0.324 nan 4.420 nan 0.000 0.278 12 P C -0.268 177.096 177.300 0.105 0.000 1.238 12 P CA -0.323 62.865 63.100 0.147 0.000 0.794 12 P CB 1.575 33.324 31.700 0.082 0.000 0.955 13 A N 3.235 126.125 122.820 0.118 0.000 3.004 13 A HA 0.481 4.800 4.320 -0.001 0.000 0.286 13 A C 0.367 177.988 177.584 0.061 0.000 1.632 13 A CA -0.307 51.772 52.037 0.071 0.000 1.339 13 A CB -1.113 17.922 19.000 0.057 0.000 1.136 13 A HN 0.447 nan 8.150 nan 0.000 0.577 14 V N -0.424 119.520 119.914 0.050 0.000 3.078 14 V HA 0.716 4.835 4.120 -0.001 0.000 0.311 14 V C -0.332 175.777 176.094 0.025 0.000 1.138 14 V CA -1.076 61.248 62.300 0.039 0.000 1.007 14 V CB 1.446 33.295 31.823 0.044 0.000 1.045 14 V HN 0.822 nan 8.190 nan 0.000 0.432 15 E N 0.530 120.742 120.200 0.020 0.000 2.442 15 E HA 0.014 4.363 4.350 -0.001 0.000 0.262 15 E C 0.518 177.123 176.600 0.008 0.000 1.004 15 E CA 0.610 57.018 56.400 0.013 0.000 0.928 15 E CB 0.494 30.202 29.700 0.013 0.000 0.937 15 E HN 0.843 nan 8.360 nan 0.000 0.446 16 D N 3.239 123.640 120.400 0.002 0.000 2.218 16 D HA -0.268 4.371 4.640 -0.001 0.000 0.194 16 D C 1.728 178.026 176.300 -0.003 0.000 1.007 16 D CA 1.756 55.753 54.000 -0.006 0.000 0.879 16 D CB -0.528 40.268 40.800 -0.008 0.000 0.918 16 D HN 0.632 nan 8.370 nan 0.000 0.449 17 G N -0.703 108.101 108.800 0.007 0.000 2.509 17 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 17 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 17 G C 1.617 176.531 174.900 0.022 0.000 1.124 17 G CA 0.013 45.122 45.100 0.015 0.000 0.776 17 G HN 0.205 nan 8.290 nan 0.000 0.547 18 R N -0.902 119.609 120.500 0.019 0.000 2.397 18 R HA 0.254 4.593 4.340 -0.001 0.000 0.241 18 R C 1.828 178.140 176.300 0.020 0.000 0.914 18 R CA -0.404 55.709 56.100 0.022 0.000 1.071 18 R CB -0.007 30.306 30.300 0.022 0.000 1.116 18 R HN 0.211 nan 8.270 nan 0.000 0.524 19 L N 0.651 121.877 121.223 0.007 0.000 2.051 19 L HA -0.271 4.069 4.340 -0.001 0.000 0.214 19 L C 2.133 179.003 176.870 0.000 0.000 1.076 19 L CA 1.854 56.684 54.840 -0.018 0.000 0.758 19 L CB -0.677 41.343 42.059 -0.066 0.000 0.890 19 L HN 0.259 nan 8.230 nan 0.000 0.433 20 H N -1.280 117.766 119.070 -0.041 0.000 2.502 20 H HA -0.032 4.523 4.556 -0.001 0.000 0.283 20 H C 2.127 177.404 175.328 -0.085 0.000 1.015 20 H CA 1.075 57.090 56.048 -0.054 0.000 1.298 20 H CB 0.375 30.111 29.762 -0.043 0.000 1.411 20 H HN 0.480 nan 8.280 nan 0.000 0.556 21 E N 0.153 120.371 120.200 0.030 0.000 2.046 21 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 21 E C 2.176 178.665 176.600 -0.184 0.000 0.982 21 E CA 0.913 57.257 56.400 -0.094 0.000 0.800 21 E CB 0.314 29.952 29.700 -0.103 0.000 0.756 21 E HN 0.160 nan 8.360 nan 0.000 0.449 22 V N 2.009 121.842 119.914 -0.135 0.000 2.287 22 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 22 V C 2.481 178.492 176.094 -0.139 0.000 1.053 22 V CA 1.340 63.544 62.300 -0.160 0.000 1.027 22 V CB -0.472 31.310 31.823 -0.068 0.000 0.646 22 V HN 0.365 nan 8.190 nan 0.000 0.447 23 I N 0.274 120.808 120.570 -0.059 0.000 2.315 23 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 23 I C 2.267 178.361 176.117 -0.038 0.000 1.117 23 I CA 1.500 62.783 61.300 -0.027 0.000 1.404 23 I CB -1.403 36.617 38.000 0.032 0.000 1.071 23 I HN 0.335 nan 8.210 nan 0.000 0.419 24 D N 0.756 121.129 120.400 -0.045 0.000 2.123 24 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 24 D C 2.320 178.542 176.300 -0.131 0.000 0.992 24 D CA 0.978 54.921 54.000 -0.095 0.000 0.833 24 D CB -0.137 40.583 40.800 -0.133 0.000 0.954 24 D HN 0.164 nan 8.370 nan 0.000 0.455 25 R N 0.642 121.027 120.500 -0.193 0.000 2.092 25 R HA 0.082 4.421 4.340 -0.001 0.000 0.231 25 R C 2.171 178.478 176.300 0.012 0.000 1.119 25 R CA 0.960 56.968 56.100 -0.153 0.000 0.970 25 R CB -1.019 28.976 30.300 -0.509 0.000 0.864 25 R HN 0.166 nan 8.270 nan 0.000 0.440 26 A N 1.361 124.157 122.820 -0.040 0.000 1.865 26 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 26 A C 2.348 179.840 177.584 -0.153 0.000 1.191 26 A CA 1.423 53.433 52.037 -0.045 0.000 0.623 26 A CB -0.589 18.368 19.000 -0.072 0.000 0.826 26 A HN 0.202 nan 8.150 nan 0.000 0.444 27 I N -0.724 119.753 120.570 -0.156 0.000 2.226 27 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 27 I C 2.577 178.517 176.117 -0.296 0.000 1.100 27 I CA 1.786 62.953 61.300 -0.221 0.000 1.374 27 I CB -0.364 37.562 38.000 -0.123 0.000 1.057 27 I HN 0.552 nan 8.210 nan 0.000 0.413 28 E N 1.352 121.430 120.200 -0.204 0.000 2.085 28 E HA -0.322 4.027 4.350 -0.001 0.000 0.194 28 E C 2.128 178.561 176.600 -0.277 0.000 0.994 28 E CA 1.561 57.842 56.400 -0.199 0.000 0.801 28 E CB 0.078 29.710 29.700 -0.112 0.000 0.743 28 E HN 0.164 nan 8.360 nan 0.000 0.453 29 K N 0.921 121.157 120.400 -0.273 0.000 2.026 29 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 29 K C 1.951 178.142 176.600 -0.681 0.000 1.048 29 K CA 1.482 57.550 56.287 -0.363 0.000 0.929 29 K CB -0.440 31.887 32.500 -0.288 0.000 0.713 29 K HN 0.216 nan 8.250 nan 0.000 0.439 30 I N 1.069 121.089 120.570 -0.917 0.000 2.248 30 I HA -0.323 3.846 4.170 -0.001 0.000 0.248 30 I C 2.142 177.488 176.117 -1.285 0.000 1.107 30 I CA 1.685 62.005 61.300 -1.632 0.000 1.373 30 I CB -0.469 36.844 38.000 -1.146 0.000 1.055 30 I HN 0.325 nan 8.210 nan 0.000 0.418 31 S N -0.015 115.118 115.700 -0.946 0.000 2.447 31 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 31 S C 1.983 176.385 174.600 -0.330 0.000 1.006 31 S CA 1.034 58.760 58.200 -0.790 0.000 0.957 31 S CB -0.574 62.296 63.200 -0.550 0.000 0.773 31 S HN 0.555 nan 8.310 nan 0.000 0.507 32 S N -0.602 114.922 115.700 -0.293 0.000 2.562 32 S HA 0.076 4.546 4.470 -0.001 0.000 0.221 32 S C 1.166 175.836 174.600 0.116 0.000 0.975 32 S CA -0.177 57.982 58.200 -0.068 0.000 0.918 32 S CB -0.742 62.425 63.200 -0.056 0.000 0.772 32 S HN 0.686 nan 8.310 nan 0.000 0.531 33 W N 2.521 123.764 121.300 -0.093 0.000 2.678 33 W HA 0.460 5.120 4.660 -0.001 0.000 0.256 33 W C 1.563 178.071 176.519 -0.017 0.000 1.280 33 W CA 0.054 57.365 57.345 -0.057 0.000 1.345 33 W CB -1.487 27.938 29.460 -0.058 0.000 1.118 33 W HN 0.604 nan 8.180 nan 0.000 0.629 37 Y N -0.005 120.301 120.300 0.010 0.000 2.597 37 Y HA 0.669 5.219 4.550 -0.001 0.000 0.340 37 Y C -1.650 174.243 175.900 -0.011 0.000 1.097 37 Y CA -0.893 57.204 58.100 -0.005 0.000 1.037 37 Y CB 1.990 40.422 38.460 -0.046 0.000 1.305 37 Y HN 0.566 nan 8.280 nan 0.000 0.463 38 E N 1.995 122.230 120.200 0.058 0.000 2.263 38 E HA 0.573 4.923 4.350 -0.001 0.000 0.268 38 E C -1.955 174.703 176.600 0.096 0.000 0.884 38 E CA -0.986 55.406 56.400 -0.015 0.000 0.766 38 E CB 2.370 32.062 29.700 -0.013 0.000 1.196 38 E HN 0.701 nan 8.360 nan 0.000 0.416 39 V N 3.716 123.685 119.914 0.092 0.000 2.432 39 V HA 0.512 4.632 4.120 -0.001 0.000 0.271 39 V C 0.775 176.895 176.094 0.043 0.000 1.046 39 V CA -0.008 62.344 62.300 0.086 0.000 0.945 39 V CB 0.998 32.877 31.823 0.093 0.000 0.992 39 V HN 0.719 nan 8.190 nan 0.000 0.471 40 G N 4.819 113.641 108.800 0.037 0.000 2.552 40 G HA2 0.579 4.539 3.960 -0.001 0.000 0.324 40 G HA3 0.579 4.539 3.960 -0.001 0.000 0.324 40 G C -1.615 173.298 174.900 0.020 0.000 1.217 40 G CA -1.154 43.960 45.100 0.024 0.000 0.989 40 G HN 0.544 nan 8.290 nan 0.000 0.490 41 P HA -0.080 nan 4.420 nan 0.000 0.218 41 P C 1.599 178.900 177.300 0.003 0.000 1.148 41 P CA 1.935 65.040 63.100 0.008 0.000 0.822 41 P CB 0.297 31.997 31.700 0.001 0.000 0.784 42 S N -2.760 112.944 115.700 0.006 0.000 2.559 42 S HA 0.162 4.631 4.470 -0.001 0.000 0.226 42 S C 0.450 175.058 174.600 0.014 0.000 1.030 42 S CA -0.244 57.960 58.200 0.006 0.000 0.956 42 S CB -0.491 62.712 63.200 0.006 0.000 0.900 42 S HN 0.266 nan 8.310 nan 0.000 0.510 43 N N -0.561 118.151 118.700 0.020 0.000 3.227 43 N HA 0.375 5.114 4.740 -0.001 0.000 0.241 43 N C -1.881 173.648 175.510 0.032 0.000 1.480 43 N CA -0.583 52.483 53.050 0.027 0.000 0.886 43 N CB 0.675 39.184 38.487 0.037 0.000 1.406 43 N HN -0.099 nan 8.380 nan 0.000 0.514 44 T N 0.219 114.793 114.554 0.033 0.000 2.812 44 T HA 0.609 4.958 4.350 -0.001 0.000 0.282 44 T C -0.995 173.743 174.700 0.064 0.000 0.990 44 T CA -0.337 61.790 62.100 0.045 0.000 0.960 44 T CB 1.055 69.922 68.868 -0.002 0.000 0.948 44 T HN 0.498 nan 8.240 nan 0.000 0.438 45 T N 3.373 117.981 114.554 0.090 0.000 2.749 45 T HA 0.551 4.901 4.350 -0.001 0.000 0.287 45 T C 0.379 175.163 174.700 0.140 0.000 0.970 45 T CA -0.640 61.522 62.100 0.103 0.000 0.980 45 T CB 0.762 69.680 68.868 0.083 0.000 0.924 45 T HN 0.560 nan 8.240 nan 0.000 0.456 46 V N 1.300 121.310 119.914 0.160 0.000 2.732 46 V HA 0.725 4.844 4.120 -0.001 0.000 0.310 46 V C -0.314 175.882 176.094 0.171 0.000 1.053 46 V CA -1.000 61.420 62.300 0.201 0.000 0.957 46 V CB 1.871 33.858 31.823 0.273 0.000 1.018 46 V HN 0.897 nan 8.190 nan 0.000 0.452 47 E N 1.770 122.064 120.200 0.157 0.000 2.176 47 E HA 0.735 5.084 4.350 -0.001 0.000 0.267 47 E C -0.211 176.463 176.600 0.123 0.000 0.893 47 E CA -0.004 56.467 56.400 0.118 0.000 0.761 47 E CB 1.580 31.330 29.700 0.084 0.000 1.133 47 E HN 1.342 nan 8.360 nan 0.000 0.409 48 G N 2.886 111.751 108.800 0.109 0.000 2.341 48 G HA2 0.029 3.988 3.960 -0.001 0.000 0.299 48 G HA3 0.029 3.988 3.960 -0.001 0.000 0.299 48 G C -1.341 173.609 174.900 0.083 0.000 1.274 48 G CA -0.768 44.388 45.100 0.093 0.000 0.853 48 G HN 0.451 nan 8.290 nan 0.000 0.493 49 E N 0.005 120.244 120.200 0.064 0.000 2.316 49 E HA 0.205 4.554 4.350 -0.001 0.000 0.275 49 E C 0.624 177.287 176.600 0.104 0.000 1.029 49 E CA -0.622 55.821 56.400 0.072 0.000 0.871 49 E CB 0.982 30.706 29.700 0.039 0.000 1.022 49 E HN 0.323 nan 8.360 nan 0.000 0.418 50 F N 5.413 125.368 119.950 0.008 0.000 2.069 50 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 50 F C 1.685 177.503 175.800 0.031 0.000 1.113 50 F CA 1.998 60.025 58.000 0.046 0.000 1.214 50 F CB 0.136 39.204 39.000 0.112 0.000 0.978 50 F HN 0.629 nan 8.300 nan 0.000 0.474 51 E N -0.336 119.755 120.200 -0.182 0.000 2.106 51 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 51 E C 2.165 178.617 176.600 -0.248 0.000 0.984 51 E CA 1.109 57.329 56.400 -0.300 0.000 0.806 51 E CB -0.340 29.300 29.700 -0.100 0.000 0.750 51 E HN 0.605 nan 8.360 nan 0.000 0.458 52 E N 0.918 121.019 120.200 -0.164 0.000 2.051 52 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 52 E C 0.967 177.400 176.600 -0.278 0.000 0.991 52 E CA 0.414 56.703 56.400 -0.185 0.000 0.799 52 E CB 0.066 29.693 29.700 -0.121 0.000 0.748 52 E HN 0.091 nan 8.360 nan 0.000 0.449 56 R N 1.277 121.485 120.500 -0.488 0.000 2.115 56 R HA 0.053 4.392 4.340 -0.001 0.000 0.230 56 R C 2.105 178.159 176.300 -0.411 0.000 1.111 56 R CA 0.674 56.307 56.100 -0.777 0.000 0.976 56 R CB -0.687 28.468 30.300 -1.910 0.000 0.870 56 R HN 0.172 nan 8.270 nan 0.000 0.445 57 V N 1.672 121.441 119.914 -0.243 0.000 2.427 57 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 57 V C 2.218 178.343 176.094 0.052 0.000 1.051 57 V CA 1.631 63.950 62.300 0.031 0.000 1.048 57 V CB -0.371 31.483 31.823 0.052 0.000 0.666 57 V HN 0.316 nan 8.190 nan 0.000 0.456 58 K N 0.081 120.469 120.400 -0.019 0.000 2.032 58 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 58 K C 2.132 178.763 176.600 0.051 0.000 1.048 58 K CA 2.028 58.322 56.287 0.012 0.000 0.927 58 K CB -0.254 32.230 32.500 -0.028 0.000 0.712 58 K HN 0.557 nan 8.250 nan 0.000 0.441 59 E N 0.780 120.992 120.200 0.021 0.000 2.077 59 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 59 E C 2.002 178.705 176.600 0.172 0.000 0.989 59 E CA 0.788 57.227 56.400 0.066 0.000 0.800 59 E CB -0.102 29.600 29.700 0.004 0.000 0.746 59 E HN 0.104 nan 8.360 nan 0.000 0.452 60 L N 1.150 122.508 121.223 0.224 0.000 2.012 60 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 60 L C 2.216 179.253 176.870 0.277 0.000 1.073 60 L CA 2.198 57.225 54.840 0.311 0.000 0.748 60 L CB -0.713 41.572 42.059 0.377 0.000 0.891 60 L HN 0.067 nan 8.230 nan 0.000 0.431 61 A N -0.827 122.146 122.820 0.255 0.000 1.877 61 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 61 A C 2.302 180.070 177.584 0.306 0.000 1.186 61 A CA 1.663 53.904 52.037 0.341 0.000 0.620 61 A CB -0.535 18.654 19.000 0.314 0.000 0.822 61 A HN 0.413 nan 8.150 nan 0.000 0.443 62 R N -1.479 119.148 120.500 0.211 0.000 2.081 62 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 62 R C 1.959 178.347 176.300 0.147 0.000 1.131 62 R CA 1.600 57.792 56.100 0.154 0.000 0.960 62 R CB -1.413 28.955 30.300 0.114 0.000 0.856 62 R HN 0.732 nan 8.270 nan 0.000 0.436 63 Y N 0.957 121.293 120.300 0.061 0.000 2.181 63 Y HA -0.125 4.424 4.550 -0.001 0.000 0.288 63 Y C 1.871 177.768 175.900 -0.004 0.000 1.146 63 Y CA 1.504 59.626 58.100 0.036 0.000 1.164 63 Y CB -0.334 38.189 38.460 0.105 0.000 0.982 63 Y HN -0.039 nan 8.280 nan 0.000 0.515 64 L N 0.501 121.711 121.223 -0.022 0.000 2.201 64 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 64 L C 2.320 179.114 176.870 -0.126 0.000 1.105 64 L CA 1.566 56.317 54.840 -0.149 0.000 0.775 64 L CB -0.684 41.107 42.059 -0.447 0.000 0.913 64 L HN 0.393 nan 8.230 nan 0.000 0.440 65 E N 0.090 120.314 120.200 0.041 0.000 2.333 65 E HA -0.272 4.077 4.350 -0.001 0.000 0.198 65 E C 1.805 178.331 176.600 -0.124 0.000 1.007 65 E CA 0.858 57.321 56.400 0.106 0.000 0.845 65 E CB -0.312 29.469 29.700 0.135 0.000 0.766 65 E HN 0.595 nan 8.360 nan 0.000 0.507 66 Q N -0.040 119.513 119.800 -0.412 0.000 2.170 66 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 66 Q C 1.230 176.882 176.000 -0.579 0.000 0.976 66 Q CA 1.431 56.859 55.803 -0.626 0.000 0.858 66 Q CB -0.138 27.916 28.738 -1.140 0.000 0.907 66 Q HN 0.388 nan 8.270 nan 0.000 0.433 67 F N -0.718 119.152 119.950 -0.134 0.000 2.714 67 F HA 0.399 4.926 4.527 -0.001 0.000 0.294 67 F C 0.495 176.267 175.800 -0.048 0.000 1.120 67 F CA -0.208 57.724 58.000 -0.113 0.000 1.398 67 F CB 0.651 39.545 39.000 -0.178 0.000 1.120 67 F HN -0.150 nan 8.300 nan 0.000 0.589 68 A N -0.404 122.495 122.820 0.132 0.000 2.480 68 A HA 0.564 4.884 4.320 -0.001 0.000 0.289 68 A C 0.413 178.132 177.584 0.224 0.000 1.044 68 A CA -0.641 51.500 52.037 0.173 0.000 0.761 68 A CB 1.014 20.135 19.000 0.202 0.000 1.289 68 A HN -0.058 nan 8.150 nan 0.000 0.401 69 K N 0.208 120.690 120.400 0.136 0.000 2.288 69 K HA 0.053 4.373 4.320 -0.001 0.000 0.201 69 K C 0.725 177.367 176.600 0.069 0.000 1.048 69 K CA 1.122 57.462 56.287 0.088 0.000 0.956 69 K CB 0.013 32.537 32.500 0.040 0.000 0.746 69 K HN 0.629 nan 8.250 nan 0.000 0.461 70 R N -0.075 120.492 120.500 0.112 0.000 2.564 70 R HA 0.396 4.735 4.340 -0.001 0.000 0.284 70 R C -1.683 174.708 176.300 0.151 0.000 1.031 70 R CA -0.709 55.401 56.100 0.016 0.000 0.904 70 R CB 0.673 30.973 30.300 0.001 0.000 1.199 70 R HN -0.027 nan 8.270 nan 0.000 0.443 71 F N 0.911 120.874 119.950 0.021 0.000 2.678 71 F HA 0.621 5.147 4.527 -0.001 0.000 0.308 71 F C -1.590 174.226 175.800 0.027 0.000 1.118 71 F CA -1.359 56.657 58.000 0.026 0.000 0.959 71 F CB 1.051 40.073 39.000 0.037 0.000 1.305 71 F HN 0.076 nan 8.300 nan 0.000 0.443 72 V N 3.072 123.116 119.914 0.217 0.000 2.465 72 V HA 0.516 4.636 4.120 -0.001 0.000 0.279 72 V C -0.721 175.544 176.094 0.284 0.000 1.045 72 V CA -0.443 61.947 62.300 0.150 0.000 0.938 72 V CB 1.329 33.209 31.823 0.094 0.000 0.986 72 V HN 0.738 nan 8.190 nan 0.000 0.467 73 L N 5.579 126.947 121.223 0.241 0.000 2.372 73 L HA 0.555 4.894 4.340 -0.001 0.000 0.274 73 L C -0.490 176.470 176.870 0.150 0.000 0.988 73 L CA 0.155 55.146 54.840 0.251 0.000 0.833 73 L CB 1.738 44.012 42.059 0.358 0.000 1.236 73 L HN 0.708 nan 8.230 nan 0.000 0.410 74 Q N 5.621 125.496 119.800 0.125 0.000 2.333 74 Q HA 0.659 4.998 4.340 -0.001 0.000 0.267 74 Q C -1.466 174.596 176.000 0.103 0.000 1.012 74 Q CA -0.635 55.227 55.803 0.098 0.000 0.824 74 Q CB 2.701 31.485 28.738 0.077 0.000 1.290 74 Q HN 0.604 nan 8.270 nan 0.000 0.449 75 L N 1.795 123.081 121.223 0.104 0.000 2.341 75 L HA 0.507 4.847 4.340 -0.001 0.000 0.278 75 L C -0.799 176.135 176.870 0.106 0.000 1.005 75 L CA -0.881 54.029 54.840 0.117 0.000 0.818 75 L CB 1.684 43.824 42.059 0.135 0.000 1.259 75 L HN 0.576 nan 8.230 nan 0.000 0.418 76 D N 3.999 124.462 120.400 0.106 0.000 2.454 76 D HA 0.453 5.092 4.640 -0.001 0.000 0.247 76 D C -0.830 175.536 176.300 0.111 0.000 1.129 76 D CA -0.181 53.874 54.000 0.093 0.000 0.877 76 D CB 0.914 41.757 40.800 0.072 0.000 1.082 76 D HN 0.279 nan 8.370 nan 0.000 0.537 77 I N 2.560 123.204 120.570 0.124 0.000 2.336 77 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 77 I C 0.004 176.190 176.117 0.114 0.000 0.991 77 I CA -0.774 60.617 61.300 0.152 0.000 1.227 77 I CB 1.472 39.600 38.000 0.214 0.000 1.366 77 I HN 0.257 nan 8.210 nan 0.000 0.466 78 D N 6.187 126.647 120.400 0.100 0.000 2.396 78 D HA 0.129 4.769 4.640 -0.001 0.000 0.225 78 D C -1.346 174.993 176.300 0.065 0.000 1.121 78 D CA -0.156 53.890 54.000 0.076 0.000 0.853 78 D CB 0.496 41.328 40.800 0.053 0.000 1.043 78 D HN 0.290 nan 8.370 nan 0.000 0.500 79 Y N 3.479 123.741 120.300 -0.063 0.000 2.331 79 Y HA 0.372 4.922 4.550 -0.001 0.000 0.338 79 Y C -0.544 175.308 175.900 -0.080 0.000 0.976 79 Y CA -0.680 57.347 58.100 -0.121 0.000 1.137 79 Y CB 0.902 39.233 38.460 -0.216 0.000 1.172 79 Y HN 0.209 nan 8.280 nan 0.000 0.478 80 K N 4.905 125.149 120.400 -0.260 0.000 2.507 80 K HA 0.738 5.057 4.320 -0.001 0.000 0.251 80 K C -1.220 175.262 176.600 -0.197 0.000 0.943 80 K CA -0.857 55.364 56.287 -0.111 0.000 0.794 80 K CB 1.296 33.754 32.500 -0.071 0.000 1.188 80 K HN 0.782 nan 8.250 nan 0.000 0.428 81 A N 2.220 125.010 122.820 -0.050 0.000 2.524 81 A HA 0.415 4.734 4.320 -0.001 0.000 0.250 81 A C 1.171 178.721 177.584 -0.058 0.000 1.078 81 A CA 1.231 53.245 52.037 -0.038 0.000 0.761 81 A CB -0.554 18.466 19.000 0.032 0.000 1.012 81 A HN 1.186 nan 8.150 nan 0.000 0.500 82 G N 1.223 109.981 108.800 -0.070 0.000 2.217 82 G HA2 0.316 4.275 3.960 -0.001 0.000 0.246 82 G HA3 0.316 4.275 3.960 -0.001 0.000 0.246 82 G C 1.499 176.360 174.900 -0.065 0.000 0.990 82 G CA 0.603 45.673 45.100 -0.050 0.000 0.627 82 G HN 3.175 nan 8.290 nan 0.000 0.522 83 G N -1.279 107.458 108.800 -0.105 0.000 2.617 83 G HA2 0.419 4.378 3.960 -0.001 0.000 0.686 83 G HA3 0.419 4.378 3.960 -0.001 0.000 0.686 83 G C -0.996 173.859 174.900 -0.075 0.000 1.214 83 G CA 0.011 45.050 45.100 -0.101 0.000 0.796 83 G HN 1.758 nan 8.290 nan 0.000 0.654 84 I N 0.823 121.352 120.570 -0.068 0.000 2.802 84 I HA 0.875 5.045 4.170 -0.001 0.000 0.298 84 I C 0.334 176.444 176.117 -0.012 0.000 1.176 84 I CA 0.302 61.582 61.300 -0.033 0.000 1.025 84 I CB 2.571 40.553 38.000 -0.029 0.000 1.243 84 I HN 1.393 nan 8.210 nan 0.000 0.424 85 T N 3.404 117.959 114.554 0.003 0.000 2.916 85 T HA 0.530 4.879 4.350 -0.001 0.000 0.292 85 T C 1.250 175.965 174.700 0.024 0.000 1.064 85 T CA -0.630 61.480 62.100 0.015 0.000 1.011 85 T CB 1.127 70.002 68.868 0.011 0.000 1.152 85 T HN 0.487 nan 8.240 nan 0.000 0.510 86 I N 0.505 121.093 120.570 0.031 0.000 2.163 86 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 86 I C 2.848 178.984 176.117 0.031 0.000 1.085 86 I CA 1.794 63.115 61.300 0.034 0.000 1.347 86 I CB -0.266 37.753 38.000 0.032 0.000 1.044 86 I HN 0.894 nan 8.210 nan 0.000 0.408 87 E N 1.076 121.289 120.200 0.020 0.000 2.110 87 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 87 E C 1.972 178.581 176.600 0.015 0.000 0.988 87 E CA 1.305 57.714 56.400 0.015 0.000 0.804 87 E CB 0.039 29.741 29.700 0.004 0.000 0.745 87 E HN 0.500 nan 8.360 nan 0.000 0.458 88 E N -0.027 120.182 120.200 0.015 0.000 2.204 88 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 88 E C 1.828 178.445 176.600 0.028 0.000 0.990 88 E CA 1.036 57.443 56.400 0.013 0.000 0.821 88 E CB 0.132 29.837 29.700 0.009 0.000 0.750 88 E HN 0.199 nan 8.360 nan 0.000 0.477 89 K N -0.107 120.320 120.400 0.046 0.000 2.284 89 K HA -0.002 4.317 4.320 -0.001 0.000 0.198 89 K C 1.885 178.564 176.600 0.132 0.000 1.048 89 K CA 0.823 57.156 56.287 0.077 0.000 0.987 89 K CB 0.774 33.313 32.500 0.065 0.000 0.800 89 K HN 0.069 nan 8.250 nan 0.000 0.486 90 V N -2.370 117.612 119.914 0.115 0.000 3.612 90 V HA 0.041 4.160 4.120 -0.001 0.000 0.268 90 V C 1.988 178.156 176.094 0.123 0.000 1.365 90 V CA 0.520 62.930 62.300 0.183 0.000 1.044 90 V CB 0.471 32.367 31.823 0.121 0.000 0.820 90 V HN 0.171 nan 8.190 nan 0.000 0.444 91 S N 0.791 116.510 115.700 0.031 0.000 2.374 91 S HA -0.283 4.187 4.470 -0.001 0.000 0.227 91 S C 1.985 176.533 174.600 -0.087 0.000 1.037 91 S CA 1.926 60.117 58.200 -0.016 0.000 1.024 91 S CB -0.808 62.376 63.200 -0.026 0.000 0.861 91 S HN 0.632 nan 8.310 nan 0.000 0.456 92 K N 0.133 120.414 120.400 -0.200 0.000 2.173 92 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 92 K C 0.887 177.147 176.600 -0.568 0.000 1.046 92 K CA 1.715 57.735 56.287 -0.445 0.000 0.929 92 K CB -0.271 31.795 32.500 -0.723 0.000 0.720 92 K HN 0.645 nan 8.250 nan 0.000 0.453 93 Y N -0.284 120.014 120.300 -0.002 0.000 2.485 93 Y HA 0.219 4.769 4.550 -0.000 0.000 0.260 93 Y C 0.490 176.388 175.900 -0.004 0.000 1.173 93 Y CA -0.266 57.833 58.100 -0.002 0.000 1.252 93 Y CB 0.555 39.015 38.460 -0.001 0.000 1.123 93 Y HN -0.107 nan 8.280 nan 0.000 0.524 94 R N 0.000 120.536 120.500 0.059 0.000 2.786 94 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 94 R CA 0.000 56.126 56.100 0.044 0.000 0.921 94 R CB 0.000 30.333 30.300 0.055 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535