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 3c75_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDKITVTSEK PVAAADVPAD AVVVGIEKMK YLTPEVTIKA GETVYWVNGE DATA SEQUENCE VMPHNVAFKK GIVGEDAFRG EMMTKDQAYA ITFNEAGSYD YFCTPHPFMR DATA SEQUENCE GKVIVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 2 D N 0.880 121.234 120.400 -0.076 0.000 2.452 2 D HA 0.282 4.922 4.640 -0.000 0.000 0.226 2 D C -0.477 175.723 176.300 -0.167 0.000 1.366 2 D CA -0.189 53.723 54.000 -0.146 0.000 0.986 2 D CB 1.569 42.281 40.800 -0.146 0.000 1.420 2 D HN 0.067 nan 8.370 nan 0.000 0.583 3 K N 0.888 121.157 120.400 -0.217 0.000 2.404 3 K HA 0.253 4.572 4.320 -0.000 0.000 0.194 3 K C 1.000 177.390 176.600 -0.349 0.000 1.023 3 K CA 0.366 56.534 56.287 -0.198 0.000 1.094 3 K CB 0.440 32.862 32.500 -0.131 0.000 0.841 3 K HN 0.480 nan 8.250 nan 0.000 0.523 4 I N -3.511 116.787 120.570 -0.453 0.000 3.002 4 I HA 0.459 4.629 4.170 -0.000 0.000 0.310 4 I C -1.002 174.858 176.117 -0.429 0.000 1.087 4 I CA -0.838 60.102 61.300 -0.600 0.000 1.017 4 I CB 2.608 40.043 38.000 -0.943 0.000 1.226 4 I HN -0.327 nan 8.210 nan 0.000 0.443 5 T N 3.210 117.523 114.554 -0.402 0.000 2.985 5 T HA 0.383 4.733 4.350 -0.000 0.000 0.315 5 T C -0.530 174.001 174.700 -0.282 0.000 1.001 5 T CA -0.364 61.572 62.100 -0.273 0.000 1.016 5 T CB 1.384 70.139 68.868 -0.188 0.000 0.993 5 T HN 0.423 nan 8.240 nan 0.000 0.454 6 V N 4.326 124.096 119.914 -0.241 0.000 2.408 6 V HA 0.175 4.295 4.120 -0.000 0.000 0.267 6 V C 2.076 178.064 176.094 -0.176 0.000 1.047 6 V CA -0.092 62.070 62.300 -0.231 0.000 0.937 6 V CB 0.578 32.344 31.823 -0.094 0.000 0.999 6 V HN 1.110 nan 8.190 nan 0.000 0.472 7 T N 2.476 116.898 114.554 -0.220 0.000 2.595 7 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 7 T C 0.760 175.394 174.700 -0.110 0.000 1.058 7 T CA 1.326 63.333 62.100 -0.155 0.000 1.166 7 T CB -0.054 68.711 68.868 -0.172 0.000 0.863 7 T HN 0.578 nan 8.240 nan 0.000 0.415 8 S N 0.643 116.261 115.700 -0.136 0.000 2.542 8 S HA 0.509 4.979 4.470 -0.000 0.000 0.293 8 S C 0.369 174.954 174.600 -0.024 0.000 1.089 8 S CA -0.906 57.258 58.200 -0.061 0.000 0.961 8 S CB 2.341 65.519 63.200 -0.036 0.000 1.062 8 S HN 0.267 nan 8.310 nan 0.000 0.483 9 E N 1.217 121.444 120.200 0.046 0.000 2.076 9 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 9 E C -0.228 176.477 176.600 0.174 0.000 0.979 9 E CA 1.041 57.515 56.400 0.123 0.000 0.807 9 E CB -0.060 29.683 29.700 0.071 0.000 0.761 9 E HN 0.513 nan 8.360 nan 0.000 0.454 10 K N 1.543 122.007 120.400 0.108 0.000 2.249 10 K HA 0.299 4.618 4.320 -0.000 0.000 0.280 10 K C -2.476 174.212 176.600 0.146 0.000 1.033 10 K CA -2.014 54.337 56.287 0.107 0.000 0.946 10 K CB -0.296 32.240 32.500 0.061 0.000 1.005 10 K HN -0.199 nan 8.250 nan 0.000 0.469 11 P HA -0.069 nan 4.420 nan 0.000 0.267 11 P C -0.587 176.795 177.300 0.137 0.000 1.201 11 P CA -0.439 62.785 63.100 0.206 0.000 0.775 11 P CB 0.463 32.259 31.700 0.160 0.000 0.854 12 V N -1.014 118.988 119.914 0.146 0.000 3.093 12 V HA 0.815 4.935 4.120 -0.000 0.000 0.320 12 V C 0.008 176.172 176.094 0.117 0.000 1.093 12 V CA -1.439 60.932 62.300 0.119 0.000 1.016 12 V CB 1.056 32.960 31.823 0.134 0.000 1.096 12 V HN 0.582 nan 8.190 nan 0.000 0.452 13 A N 1.141 124.015 122.820 0.091 0.000 2.401 13 A HA 0.687 5.007 4.320 -0.000 0.000 0.259 13 A C 1.550 179.181 177.584 0.079 0.000 1.103 13 A CA 0.147 52.229 52.037 0.076 0.000 0.789 13 A CB 0.469 19.501 19.000 0.053 0.000 1.035 13 A HN 1.940 nan 8.150 nan 0.000 0.491 14 A N 2.663 125.528 122.820 0.075 0.000 1.958 14 A HA -0.030 4.290 4.320 -0.000 0.000 0.221 14 A C 2.369 179.973 177.584 0.033 0.000 1.178 14 A CA 2.717 54.793 52.037 0.066 0.000 0.642 14 A CB -1.016 18.019 19.000 0.058 0.000 0.816 14 A HN 1.774 nan 8.150 nan 0.000 0.453 15 A N -0.110 122.726 122.820 0.027 0.000 1.940 15 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 15 A C 1.571 179.155 177.584 -0.001 0.000 1.176 15 A CA 1.889 53.932 52.037 0.010 0.000 0.631 15 A CB -0.571 18.437 19.000 0.014 0.000 0.814 15 A HN 0.477 nan 8.150 nan 0.000 0.446 16 D N -0.539 119.870 120.400 0.016 0.000 2.363 16 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 16 D C 0.324 176.612 176.300 -0.020 0.000 0.994 16 D CA 0.142 54.150 54.000 0.012 0.000 0.890 16 D CB -0.294 40.532 40.800 0.043 0.000 0.906 16 D HN 0.162 nan 8.370 nan 0.000 0.530 17 V N 3.831 123.710 119.914 -0.058 0.000 2.485 17 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 17 V C -1.811 174.118 176.094 -0.275 0.000 1.022 17 V CA -1.163 60.991 62.300 -0.243 0.000 1.067 17 V CB 0.555 32.246 31.823 -0.221 0.000 0.967 17 V HN 0.070 nan 8.190 nan 0.000 0.479 18 P HA 0.045 nan 4.420 nan 0.000 0.260 18 P C 0.366 177.535 177.300 -0.219 0.000 1.207 18 P CA -0.004 62.958 63.100 -0.230 0.000 0.780 18 P CB 0.837 32.411 31.700 -0.210 0.000 0.789 19 A N 3.701 126.440 122.820 -0.135 0.000 2.265 19 A HA -0.123 4.196 4.320 -0.000 0.000 0.203 19 A C 0.997 178.527 177.584 -0.090 0.000 1.285 19 A CA 1.016 52.991 52.037 -0.103 0.000 0.839 19 A CB -0.847 18.114 19.000 -0.066 0.000 0.758 19 A HN 0.638 nan 8.150 nan 0.000 0.502 20 D N -1.966 118.370 120.400 -0.105 0.000 2.556 20 D HA 0.400 5.040 4.640 -0.000 0.000 0.237 20 D C 0.374 176.624 176.300 -0.083 0.000 1.296 20 D CA 0.511 54.466 54.000 -0.076 0.000 0.807 20 D CB -0.371 40.396 40.800 -0.055 0.000 1.084 20 D HN 0.274 nan 8.370 nan 0.000 0.510 21 A N 0.510 123.248 122.820 -0.136 0.000 2.256 21 A HA 0.561 4.881 4.320 -0.000 0.000 0.318 21 A C 0.174 177.714 177.584 -0.075 0.000 1.103 21 A CA -0.575 51.391 52.037 -0.118 0.000 0.860 21 A CB 1.250 20.076 19.000 -0.291 0.000 1.182 21 A HN 0.028 nan 8.150 nan 0.000 0.501 22 V N 1.111 121.014 119.914 -0.017 0.000 2.479 22 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 22 V C -0.210 175.850 176.094 -0.056 0.000 1.031 22 V CA 0.116 62.390 62.300 -0.043 0.000 1.038 22 V CB 0.630 32.420 31.823 -0.054 0.000 0.981 22 V HN 0.506 nan 8.190 nan 0.000 0.478 23 V N 6.051 125.916 119.914 -0.082 0.000 2.444 23 V HA 0.375 4.494 4.120 -0.000 0.000 0.294 23 V C -0.230 175.797 176.094 -0.112 0.000 1.022 23 V CA -0.571 61.681 62.300 -0.080 0.000 0.850 23 V CB 2.084 33.883 31.823 -0.039 0.000 0.992 23 V HN 0.594 nan 8.190 nan 0.000 0.426 24 V N 4.631 124.419 119.914 -0.210 0.000 2.311 24 V HA 0.587 4.706 4.120 -0.000 0.000 0.275 24 V C 0.958 177.100 176.094 0.081 0.000 1.022 24 V CA -0.309 61.910 62.300 -0.136 0.000 0.830 24 V CB 1.146 32.726 31.823 -0.406 0.000 1.012 24 V HN 0.916 nan 8.190 nan 0.000 0.452 25 G N 4.712 113.577 108.800 0.108 0.000 2.572 25 G HA2 0.672 4.632 3.960 -0.000 0.000 0.261 25 G HA3 0.672 4.632 3.960 -0.000 0.000 0.261 25 G C -0.624 174.380 174.900 0.173 0.000 1.197 25 G CA -0.406 44.775 45.100 0.134 0.000 0.870 25 G HN 0.622 nan 8.290 nan 0.000 0.548 26 I N 0.121 120.762 120.570 0.120 0.000 2.534 26 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 26 I C -0.479 175.644 176.117 0.011 0.000 1.077 26 I CA -0.413 60.896 61.300 0.014 0.000 1.051 26 I CB 2.352 40.321 38.000 -0.052 0.000 1.234 26 I HN 0.497 nan 8.210 nan 0.000 0.425 27 E N 3.749 123.936 120.200 -0.022 0.000 2.422 27 E HA 0.259 4.609 4.350 -0.000 0.000 0.280 27 E C -0.876 175.731 176.600 0.012 0.000 1.091 27 E CA -0.952 55.462 56.400 0.024 0.000 0.849 27 E CB 1.813 31.536 29.700 0.040 0.000 1.353 27 E HN 0.320 nan 8.360 nan 0.000 0.449 28 K N 1.952 122.376 120.400 0.040 0.000 3.003 28 K HA -0.206 4.114 4.320 -0.000 0.000 0.257 28 K C -0.248 176.371 176.600 0.032 0.000 0.958 28 K CA 1.150 57.458 56.287 0.034 0.000 0.707 28 K CB -0.774 31.740 32.500 0.023 0.000 1.279 28 K HN 0.689 nan 8.250 nan 0.000 0.479 29 M N -2.746 116.881 119.600 0.046 0.000 2.818 29 M HA -0.253 4.227 4.480 -0.000 0.000 0.204 29 M C -0.359 175.924 176.300 -0.028 0.000 0.552 29 M CA 1.508 56.838 55.300 0.050 0.000 0.687 29 M CB -1.929 30.747 32.600 0.126 0.000 2.512 29 M HN 0.261 nan 8.290 nan 0.000 0.563 30 K N -1.151 119.169 120.400 -0.133 0.000 2.532 30 K HA 0.625 4.944 4.320 -0.000 0.000 0.265 30 K C -0.976 175.525 176.600 -0.166 0.000 0.948 30 K CA -0.545 55.681 56.287 -0.101 0.000 0.842 30 K CB 1.582 34.100 32.500 0.031 0.000 1.392 30 K HN -0.034 nan 8.250 nan 0.000 0.436 31 Y N 2.842 123.189 120.300 0.078 0.000 2.539 31 Y HA 0.105 4.655 4.550 -0.001 0.000 0.352 31 Y C 1.235 177.208 175.900 0.122 0.000 1.004 31 Y CA -0.194 58.003 58.100 0.162 0.000 1.278 31 Y CB 0.110 38.748 38.460 0.296 0.000 1.136 31 Y HN 0.470 nan 8.280 nan 0.000 0.528 32 L N 1.668 123.009 121.223 0.196 0.000 2.189 32 L HA -0.189 4.150 4.340 -0.000 0.000 0.214 32 L C 0.661 177.607 176.870 0.128 0.000 1.097 32 L CA 1.360 56.278 54.840 0.130 0.000 0.764 32 L CB -0.351 41.763 42.059 0.092 0.000 0.900 32 L HN 0.561 nan 8.230 nan 0.000 0.436 33 T N -0.909 113.742 114.554 0.162 0.000 3.331 33 T HA 0.232 4.582 4.350 -0.000 0.000 0.381 33 T C -1.768 173.023 174.700 0.150 0.000 1.656 33 T CA -0.968 61.202 62.100 0.116 0.000 1.453 33 T CB 1.303 70.210 68.868 0.066 0.000 1.066 33 T HN -0.089 nan 8.240 nan 0.000 0.655 34 P HA -0.204 nan 4.420 nan 0.000 0.216 34 P C 0.431 177.770 177.300 0.066 0.000 1.151 34 P CA 1.269 64.433 63.100 0.108 0.000 0.953 34 P CB 0.300 32.043 31.700 0.072 0.000 0.789 35 E N -0.248 119.980 120.200 0.048 0.000 2.151 35 E HA 0.392 4.741 4.350 -0.000 0.000 0.275 35 E C -1.508 175.110 176.600 0.030 0.000 0.936 35 E CA -0.589 55.832 56.400 0.036 0.000 0.777 35 E CB 1.095 30.805 29.700 0.016 0.000 1.108 35 E HN -0.216 nan 8.360 nan 0.000 0.401 36 V N 3.196 123.125 119.914 0.024 0.000 2.789 36 V HA 0.417 4.537 4.120 -0.000 0.000 0.311 36 V C -0.229 175.840 176.094 -0.041 0.000 1.073 36 V CA -0.662 61.626 62.300 -0.020 0.000 0.921 36 V CB 2.113 33.899 31.823 -0.061 0.000 1.009 36 V HN 0.842 nan 8.190 nan 0.000 0.426 37 T N 3.859 118.385 114.554 -0.047 0.000 2.848 37 T HA 0.822 5.172 4.350 -0.000 0.000 0.285 37 T C -0.492 174.173 174.700 -0.058 0.000 0.995 37 T CA -0.447 61.622 62.100 -0.052 0.000 0.970 37 T CB 1.266 70.117 68.868 -0.028 0.000 0.976 37 T HN 0.672 nan 8.240 nan 0.000 0.441 38 I N -0.040 120.488 120.570 -0.070 0.000 3.869 38 I HA 0.756 4.925 4.170 -0.000 0.000 0.260 38 I C -0.857 175.250 176.117 -0.016 0.000 1.160 38 I CA -1.718 59.553 61.300 -0.048 0.000 1.248 38 I CB 1.487 39.448 38.000 -0.065 0.000 1.393 38 I HN 0.467 nan 8.210 nan 0.000 0.473 39 K N 0.830 121.231 120.400 0.003 0.000 2.375 39 K HA 0.666 4.986 4.320 -0.000 0.000 0.249 39 K C -0.908 175.718 176.600 0.044 0.000 0.942 39 K CA -0.937 55.363 56.287 0.021 0.000 0.806 39 K CB 2.125 34.635 32.500 0.016 0.000 1.227 39 K HN 0.734 nan 8.250 nan 0.000 0.430 40 A N 0.981 123.834 122.820 0.055 0.000 2.561 40 A HA 0.342 4.662 4.320 -0.000 0.000 0.251 40 A C 1.140 178.756 177.584 0.052 0.000 1.062 40 A CA 1.430 53.510 52.037 0.071 0.000 0.761 40 A CB -1.031 18.007 19.000 0.063 0.000 0.986 40 A HN 0.978 nan 8.150 nan 0.000 0.510 41 G N 1.898 110.733 108.800 0.059 0.000 2.218 41 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 41 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 41 G C 0.123 175.048 174.900 0.042 0.000 0.994 41 G CA 0.297 45.418 45.100 0.035 0.000 0.637 41 G HN 0.804 nan 8.290 nan 0.000 0.505 42 E N 0.138 120.376 120.200 0.063 0.000 2.622 42 E HA 0.583 4.933 4.350 -0.000 0.000 0.255 42 E C -0.408 176.251 176.600 0.099 0.000 1.313 42 E CA 0.137 56.577 56.400 0.066 0.000 1.011 42 E CB 0.653 30.382 29.700 0.049 0.000 1.173 42 E HN 0.101 nan 8.360 nan 0.000 0.601 43 T N 0.641 115.255 114.554 0.099 0.000 2.928 43 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 43 T C -0.834 173.935 174.700 0.114 0.000 1.000 43 T CA -0.598 61.560 62.100 0.097 0.000 0.989 43 T CB 1.275 70.170 68.868 0.044 0.000 1.005 43 T HN 0.104 nan 8.240 nan 0.000 0.442 44 V N 4.076 124.040 119.914 0.084 0.000 2.439 44 V HA 0.457 4.576 4.120 -0.000 0.000 0.282 44 V C -0.995 175.030 176.094 -0.115 0.000 1.039 44 V CA -0.697 61.558 62.300 -0.076 0.000 0.913 44 V CB 0.696 32.325 31.823 -0.323 0.000 0.983 44 V HN 0.762 nan 8.190 nan 0.000 0.460 45 Y N 2.669 122.851 120.300 -0.197 0.000 2.360 45 Y HA 0.464 5.013 4.550 -0.000 0.000 0.337 45 Y C -0.011 175.837 175.900 -0.087 0.000 1.039 45 Y CA -0.839 57.242 58.100 -0.031 0.000 1.109 45 Y CB 1.537 39.996 38.460 -0.002 0.000 1.201 45 Y HN 0.547 nan 8.280 nan 0.000 0.458 46 W N 3.703 125.137 121.300 0.222 0.000 2.478 46 W HA 0.616 5.277 4.660 0.001 0.000 0.318 46 W C -1.309 175.331 176.519 0.203 0.000 1.062 46 W CA -0.816 56.651 57.345 0.202 0.000 1.210 46 W CB 2.002 31.574 29.460 0.185 0.000 1.325 46 W HN 0.105 nan 8.180 nan 0.000 0.496 47 V N 4.180 124.298 119.914 0.340 0.000 2.483 47 V HA 0.119 4.238 4.120 -0.000 0.000 0.297 47 V C 0.004 176.222 176.094 0.208 0.000 1.027 47 V CA -0.926 61.519 62.300 0.241 0.000 0.855 47 V CB 1.578 33.496 31.823 0.159 0.000 0.995 47 V HN 0.399 nan 8.190 nan 0.000 0.424 48 N N 3.539 122.352 118.700 0.188 0.000 2.419 48 N HA 0.319 5.059 4.740 -0.000 0.000 0.264 48 N C 0.933 176.520 175.510 0.127 0.000 1.031 48 N CA 0.197 53.345 53.050 0.163 0.000 0.951 48 N CB 2.010 40.605 38.487 0.180 0.000 1.101 48 N HN 0.756 nan 8.380 nan 0.000 0.488 49 G N 2.411 111.278 108.800 0.110 0.000 3.042 49 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 49 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 49 G C 0.149 175.096 174.900 0.079 0.000 1.166 49 G CA -0.006 45.145 45.100 0.085 0.000 0.767 49 G HN 0.738 nan 8.290 nan 0.000 0.546 50 E N -0.910 119.350 120.200 0.100 0.000 2.404 50 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 50 E C 0.963 177.602 176.600 0.066 0.000 0.946 50 E CA -0.706 55.743 56.400 0.081 0.000 0.806 50 E CB 1.337 31.093 29.700 0.094 0.000 1.334 50 E HN -0.071 nan 8.360 nan 0.000 0.429 51 V N -1.876 118.060 119.914 0.037 0.000 2.453 51 V HA -0.075 4.045 4.120 -0.000 0.000 0.247 51 V C 1.328 177.408 176.094 -0.024 0.000 1.048 51 V CA 0.746 63.053 62.300 0.012 0.000 1.049 51 V CB -0.807 31.020 31.823 0.006 0.000 0.672 51 V HN 0.697 nan 8.190 nan 0.000 0.457 52 M N 2.843 122.415 119.600 -0.047 0.000 2.409 52 M HA 0.163 4.642 4.480 -0.000 0.000 0.376 52 M C -2.566 173.530 176.300 -0.340 0.000 1.631 52 M CA -2.071 53.124 55.300 -0.174 0.000 0.987 52 M CB -0.428 32.051 32.600 -0.202 0.000 2.090 52 M HN 0.029 nan 8.290 nan 0.000 0.474 53 P HA 0.137 nan 4.420 nan 0.000 0.268 53 P C -1.241 175.840 177.300 -0.366 0.000 1.204 53 P CA 0.460 63.429 63.100 -0.219 0.000 0.768 53 P CB 0.520 32.134 31.700 -0.143 0.000 0.842 54 H N 1.563 120.609 119.070 -0.040 0.000 3.008 54 H HA 0.475 5.031 4.556 -0.000 0.000 0.354 54 H C -0.213 175.026 175.328 -0.148 0.000 1.252 54 H CA -0.378 55.623 56.048 -0.080 0.000 1.117 54 H CB 2.364 32.094 29.762 -0.052 0.000 1.857 54 H HN 0.504 nan 8.280 nan 0.000 0.547 55 N N -0.567 118.100 118.700 -0.055 0.000 3.277 55 N HA 0.246 4.986 4.740 -0.000 0.000 0.278 55 N C -1.785 173.529 175.510 -0.327 0.000 1.544 55 N CA -0.516 52.383 53.050 -0.251 0.000 0.869 55 N CB 1.325 39.605 38.487 -0.346 0.000 1.584 55 N HN 0.224 nan 8.380 nan 0.000 0.564 56 V N -0.428 119.141 119.914 -0.575 0.000 2.513 56 V HA 0.919 5.039 4.120 -0.000 0.000 0.299 56 V C -0.150 175.529 176.094 -0.691 0.000 1.035 56 V CA -0.421 61.405 62.300 -0.791 0.000 0.889 56 V CB 0.684 31.768 31.823 -1.230 0.000 0.988 56 V HN 1.092 nan 8.190 nan 0.000 0.440 57 A N 4.074 126.359 122.820 -0.892 0.000 2.572 57 A HA 0.968 5.287 4.320 -0.000 0.000 0.295 57 A C -1.592 175.419 177.584 -0.954 0.000 1.072 57 A CA -0.439 51.090 52.037 -0.846 0.000 0.691 57 A CB 1.578 19.908 19.000 -1.116 0.000 1.291 57 A HN 0.591 nan 8.150 nan 0.000 0.404 58 F N 0.700 120.612 119.950 -0.063 0.000 2.576 58 F HA 0.513 5.040 4.527 -0.001 0.000 0.313 58 F C 0.505 176.529 175.800 0.373 0.000 1.078 58 F CA -0.638 57.504 58.000 0.237 0.000 0.921 58 F CB 2.286 41.425 39.000 0.230 0.000 1.232 58 F HN 0.534 nan 8.300 nan 0.000 0.459 59 K N 0.903 121.680 120.400 0.629 0.000 2.118 59 K HA 0.292 4.612 4.320 -0.000 0.000 0.240 59 K C -0.405 176.368 176.600 0.289 0.000 1.035 59 K CA -0.994 55.527 56.287 0.390 0.000 0.899 59 K CB 0.569 33.208 32.500 0.231 0.000 1.085 59 K HN 0.592 nan 8.250 nan 0.000 0.498 60 K N -0.497 120.018 120.400 0.191 0.000 2.355 60 K HA 0.211 4.530 4.320 -0.000 0.000 0.270 60 K C 0.730 177.407 176.600 0.128 0.000 1.003 60 K CA 0.176 56.550 56.287 0.146 0.000 0.957 60 K CB 0.529 33.089 32.500 0.100 0.000 0.939 60 K HN 0.697 nan 8.250 nan 0.000 0.482 61 G N 2.015 110.881 108.800 0.109 0.000 2.225 61 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 61 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 61 G C 0.657 175.621 174.900 0.106 0.000 0.988 61 G CA 0.258 45.411 45.100 0.090 0.000 0.625 61 G HN 0.531 nan 8.290 nan 0.000 0.527 62 I N 0.292 120.954 120.570 0.153 0.000 2.260 62 I HA 0.108 4.277 4.170 -0.000 0.000 0.237 62 I C 2.530 178.745 176.117 0.164 0.000 1.075 62 I CA 1.711 63.125 61.300 0.190 0.000 1.376 62 I CB -1.058 37.137 38.000 0.325 0.000 1.107 62 I HN 0.164 nan 8.210 nan 0.000 0.420 63 V N 0.519 120.438 119.914 0.008 0.000 3.514 63 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 63 V C 0.409 176.437 176.094 -0.111 0.000 1.346 63 V CA 0.672 62.849 62.300 -0.205 0.000 1.156 63 V CB -0.471 30.898 31.823 -0.756 0.000 1.029 63 V HN 0.646 nan 8.190 nan 0.000 0.428 64 G N -0.630 108.171 108.800 0.003 0.000 2.359 64 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.314 64 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.314 64 G C 0.094 175.020 174.900 0.043 0.000 1.364 64 G CA 0.098 45.205 45.100 0.013 0.000 0.978 64 G HN 0.092 nan 8.290 nan 0.000 0.615 65 E N -0.515 119.708 120.200 0.038 0.000 2.070 65 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 65 E C 0.268 176.903 176.600 0.058 0.000 1.004 65 E CA 1.537 57.964 56.400 0.044 0.000 0.805 65 E CB -0.021 29.698 29.700 0.032 0.000 0.744 65 E HN 0.413 nan 8.360 nan 0.000 0.451 66 D N -0.397 120.038 120.400 0.060 0.000 2.302 66 D HA 0.283 4.922 4.640 -0.000 0.000 0.248 66 D C -0.828 175.540 176.300 0.113 0.000 1.094 66 D CA 0.186 54.230 54.000 0.073 0.000 0.897 66 D CB 1.422 42.260 40.800 0.064 0.000 1.200 66 D HN 0.272 nan 8.370 nan 0.000 0.429 67 A N 2.344 125.237 122.820 0.121 0.000 2.445 67 A HA 0.378 4.697 4.320 -0.000 0.000 0.242 67 A C -0.602 177.104 177.584 0.204 0.000 1.075 67 A CA -0.086 52.057 52.037 0.178 0.000 0.777 67 A CB 0.046 19.137 19.000 0.152 0.000 1.013 67 A HN 0.512 nan 8.150 nan 0.000 0.493 68 F N 1.444 121.473 119.950 0.131 0.000 2.532 68 F HA 0.668 5.195 4.527 0.001 0.000 0.321 68 F C 0.118 175.956 175.800 0.064 0.000 1.089 68 F CA -0.784 57.277 58.000 0.102 0.000 0.926 68 F CB 1.587 40.651 39.000 0.106 0.000 1.168 68 F HN 0.583 nan 8.300 nan 0.000 0.459 69 R N 4.270 124.211 120.500 -0.932 0.000 2.507 69 R HA 0.450 4.790 4.340 -0.000 0.000 0.298 69 R C -0.272 175.534 176.300 -0.824 0.000 1.087 69 R CA -0.592 55.119 56.100 -0.649 0.000 0.917 69 R CB 0.987 31.047 30.300 -0.401 0.000 1.173 69 R HN 0.956 nan 8.270 nan 0.000 0.472 70 G N 2.224 110.705 108.800 -0.532 0.000 2.667 70 G HA2 0.018 3.978 3.960 -0.000 0.000 0.250 70 G HA3 0.018 3.978 3.960 -0.000 0.000 0.250 70 G C -0.353 174.183 174.900 -0.608 0.000 1.212 70 G CA -0.370 44.398 45.100 -0.553 0.000 0.874 70 G HN 0.643 nan 8.290 nan 0.000 0.561 71 E N -0.656 119.179 120.200 -0.609 0.000 2.369 71 E HA 0.193 4.542 4.350 -0.000 0.000 0.255 71 E C 0.501 176.873 176.600 -0.380 0.000 1.172 71 E CA -0.595 55.599 56.400 -0.344 0.000 0.932 71 E CB 0.503 30.130 29.700 -0.123 0.000 1.040 71 E HN 0.177 nan 8.360 nan 0.000 0.454 72 M N 1.203 120.670 119.600 -0.222 0.000 2.247 72 M HA 0.289 4.768 4.480 -0.000 0.000 0.326 72 M C -0.177 176.067 176.300 -0.094 0.000 1.134 72 M CA 0.559 55.756 55.300 -0.172 0.000 1.136 72 M CB 0.566 33.085 32.600 -0.135 0.000 1.454 72 M HN 0.459 nan 8.290 nan 0.000 0.467 73 M N 0.239 119.811 119.600 -0.046 0.000 2.395 73 M HA 0.372 4.852 4.480 -0.000 0.000 0.307 73 M C -0.013 176.305 176.300 0.029 0.000 1.091 73 M CA -0.436 54.880 55.300 0.026 0.000 0.919 73 M CB 2.550 35.201 32.600 0.085 0.000 1.662 73 M HN 0.739 nan 8.290 nan 0.000 0.440 74 T N 0.451 115.025 114.554 0.035 0.000 2.864 74 T HA 0.374 4.724 4.350 -0.000 0.000 0.276 74 T C -0.519 174.215 174.700 0.056 0.000 1.006 74 T CA -0.750 61.367 62.100 0.027 0.000 0.970 74 T CB 1.108 69.983 68.868 0.010 0.000 1.420 74 T HN 0.680 nan 8.240 nan 0.000 0.601 75 K N 1.262 121.691 120.400 0.048 0.000 2.491 75 K HA -0.053 4.267 4.320 -0.000 0.000 0.279 75 K C -0.564 176.072 176.600 0.061 0.000 1.026 75 K CA 0.744 57.066 56.287 0.058 0.000 1.070 75 K CB -0.173 32.353 32.500 0.044 0.000 0.887 75 K HN 0.667 nan 8.250 nan 0.000 0.481 76 D N 2.525 122.968 120.400 0.072 0.000 2.835 76 D HA -0.167 4.472 4.640 -0.000 0.000 0.230 76 D C -0.769 175.580 176.300 0.083 0.000 1.130 76 D CA 1.037 55.080 54.000 0.071 0.000 0.738 76 D CB -0.789 40.043 40.800 0.053 0.000 1.090 76 D HN 0.660 nan 8.370 nan 0.000 0.433 77 Q N -0.843 119.020 119.800 0.104 0.000 2.433 77 Q HA 0.832 5.171 4.340 -0.000 0.000 0.279 77 Q C -0.446 175.656 176.000 0.169 0.000 1.105 77 Q CA -0.830 55.046 55.803 0.122 0.000 0.815 77 Q CB 2.614 31.417 28.738 0.108 0.000 1.403 77 Q HN 0.183 nan 8.270 nan 0.000 0.435 78 A N 0.958 123.901 122.820 0.205 0.000 2.485 78 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 78 A C -2.157 175.632 177.584 0.343 0.000 1.147 78 A CA -0.452 51.757 52.037 0.287 0.000 0.750 78 A CB 1.555 20.738 19.000 0.304 0.000 1.331 78 A HN 0.682 nan 8.150 nan 0.000 0.419 79 Y N -0.261 120.169 120.300 0.217 0.000 2.479 79 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 79 Y C -0.428 175.548 175.900 0.127 0.000 1.055 79 Y CA -0.150 58.032 58.100 0.137 0.000 1.023 79 Y CB 1.788 40.308 38.460 0.100 0.000 1.287 79 Y HN 1.109 nan 8.280 nan 0.000 0.447 80 A N 6.533 129.039 122.820 -0.523 0.000 2.365 80 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 80 A C -1.638 175.670 177.584 -0.459 0.000 1.091 80 A CA -0.694 51.025 52.037 -0.530 0.000 0.763 80 A CB 0.876 19.239 19.000 -1.063 0.000 1.248 80 A HN 0.678 nan 8.150 nan 0.000 0.442 81 I N 1.203 121.682 120.570 -0.151 0.000 2.582 81 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 81 I C -0.417 175.572 176.117 -0.214 0.000 1.066 81 I CA -0.420 60.731 61.300 -0.247 0.000 1.053 81 I CB 2.699 40.558 38.000 -0.235 0.000 1.241 81 I HN 0.542 nan 8.210 nan 0.000 0.421 82 T N 5.561 119.913 114.554 -0.336 0.000 2.758 82 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 82 T C -0.545 173.964 174.700 -0.317 0.000 0.981 82 T CA -0.265 61.734 62.100 -0.168 0.000 0.965 82 T CB 0.271 69.054 68.868 -0.142 0.000 0.927 82 T HN 0.099 nan 8.240 nan 0.000 0.448 83 F N 3.420 123.273 119.950 -0.161 0.000 2.390 83 F HA 0.344 4.871 4.527 -0.000 0.000 0.361 83 F C 1.448 177.162 175.800 -0.143 0.000 1.124 83 F CA -1.153 56.709 58.000 -0.229 0.000 1.149 83 F CB 0.571 39.444 39.000 -0.211 0.000 1.160 83 F HN 0.467 nan 8.300 nan 0.000 0.501 84 N N 1.872 120.535 118.700 -0.062 0.000 2.398 84 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 84 N C -0.004 175.524 175.510 0.030 0.000 1.122 84 N CA 0.337 53.375 53.050 -0.021 0.000 0.866 84 N CB 0.395 38.842 38.487 -0.067 0.000 0.970 84 N HN 0.629 nan 8.380 nan 0.000 0.462 85 E N -0.078 120.172 120.200 0.083 0.000 2.293 85 E HA 0.548 4.898 4.350 -0.000 0.000 0.270 85 E C -1.046 175.712 176.600 0.264 0.000 0.879 85 E CA -0.779 55.712 56.400 0.152 0.000 0.756 85 E CB 2.824 32.618 29.700 0.158 0.000 1.208 85 E HN 0.059 nan 8.360 nan 0.000 0.428 86 A N 1.582 124.502 122.820 0.167 0.000 2.477 86 A HA 0.614 4.934 4.320 -0.000 0.000 0.246 86 A C 0.369 178.020 177.584 0.112 0.000 1.078 86 A CA 0.976 53.094 52.037 0.134 0.000 0.770 86 A CB 0.283 19.321 19.000 0.063 0.000 1.011 86 A HN 0.668 nan 8.150 nan 0.000 0.494 87 G N -0.477 108.330 108.800 0.013 0.000 2.321 87 G HA2 0.435 4.395 3.960 -0.000 0.000 0.298 87 G HA3 0.435 4.395 3.960 -0.000 0.000 0.298 87 G C -0.845 173.750 174.900 -0.509 0.000 1.385 87 G CA 0.097 45.016 45.100 -0.302 0.000 0.856 87 G HN 1.298 nan 8.290 nan 0.000 0.584 88 S N -0.137 115.208 115.700 -0.592 0.000 2.601 88 S HA 0.627 5.097 4.470 -0.000 0.000 0.312 88 S C -1.176 173.183 174.600 -0.401 0.000 1.107 88 S CA -0.543 57.437 58.200 -0.367 0.000 1.129 88 S CB -0.159 62.945 63.200 -0.160 0.000 0.982 88 S HN 0.477 nan 8.310 nan 0.000 0.469 89 Y N 2.815 123.213 120.300 0.164 0.000 2.477 89 Y HA 0.338 4.887 4.550 -0.001 0.000 0.349 89 Y C 0.426 176.578 175.900 0.420 0.000 0.977 89 Y CA -1.085 57.197 58.100 0.305 0.000 1.214 89 Y CB 0.168 38.874 38.460 0.410 0.000 1.124 89 Y HN 0.496 nan 8.280 nan 0.000 0.521 90 D N 2.739 123.400 120.400 0.435 0.000 2.304 90 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 90 D C -0.636 175.925 176.300 0.435 0.000 1.089 90 D CA 0.186 54.362 54.000 0.294 0.000 0.910 90 D CB 0.696 41.594 40.800 0.164 0.000 1.199 90 D HN 0.499 nan 8.370 nan 0.000 0.426 91 Y N -0.366 119.992 120.300 0.098 0.000 2.689 91 Y HA 0.732 5.282 4.550 -0.001 0.000 0.333 91 Y C -1.484 174.372 175.900 -0.073 0.000 1.190 91 Y CA -1.566 56.393 58.100 -0.236 0.000 1.063 91 Y CB 0.850 38.790 38.460 -0.866 0.000 1.294 91 Y HN 0.361 nan 8.280 nan 0.000 0.466 92 F N -1.316 118.604 119.950 -0.050 0.000 2.789 92 F HA 0.697 5.224 4.527 -0.001 0.000 0.319 92 F C -1.462 174.391 175.800 0.088 0.000 1.168 92 F CA -2.109 55.901 58.000 0.016 0.000 0.934 92 F CB 0.681 39.661 39.000 -0.033 0.000 1.375 92 F HN 0.858 nan 8.300 nan 0.000 0.480 93 C N 1.540 120.945 119.300 0.175 0.000 2.330 93 C HA 0.495 4.955 4.460 -0.000 0.000 0.344 93 C C 1.602 176.564 174.990 -0.048 0.000 1.273 93 C CA 0.468 59.477 59.018 -0.015 0.000 1.879 93 C CB 0.463 28.233 27.740 0.050 0.000 2.376 93 C HN 0.950 nan 8.230 nan 0.000 0.534 94 T N 5.538 119.953 114.554 -0.232 0.000 2.580 94 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 94 T C -0.657 174.012 174.700 -0.051 0.000 1.063 94 T CA 2.605 64.638 62.100 -0.111 0.000 1.170 94 T CB -0.828 67.923 68.868 -0.195 0.000 0.863 94 T HN 0.821 nan 8.240 nan 0.000 0.418 95 P HA 0.001 nan 4.420 nan 0.000 0.231 95 P C -0.315 176.864 177.300 -0.203 0.000 1.168 95 P CA 1.015 63.956 63.100 -0.266 0.000 0.779 95 P CB -0.127 31.295 31.700 -0.463 0.000 0.844 96 H N 0.410 119.380 119.070 -0.168 0.000 2.486 96 H HA 0.279 4.834 4.556 -0.000 0.000 0.239 96 H C -1.857 173.095 175.328 -0.627 0.000 1.480 96 H CA -2.243 53.429 56.048 -0.626 0.000 1.324 96 H CB 0.817 30.186 29.762 -0.655 0.000 1.486 96 H HN 0.067 nan 8.280 nan 0.000 0.544 97 P HA -0.200 nan 4.420 nan 0.000 0.223 97 P C 0.858 178.133 177.300 -0.042 0.000 1.144 97 P CA 0.912 63.985 63.100 -0.045 0.000 0.783 97 P CB -0.136 31.548 31.700 -0.026 0.000 0.771 98 F N -3.286 116.748 119.950 0.140 0.000 2.811 98 F HA 0.303 4.830 4.527 -0.001 0.000 0.301 98 F C 0.688 176.563 175.800 0.125 0.000 1.151 98 F CA -0.359 57.700 58.000 0.097 0.000 1.412 98 F CB -1.222 37.817 39.000 0.065 0.000 1.113 98 F HN -0.224 nan 8.300 nan 0.000 0.579 99 M N 2.189 121.756 119.600 -0.056 0.000 2.072 99 M HA 0.469 4.949 4.480 -0.000 0.000 0.331 99 M C -0.637 175.858 176.300 0.325 0.000 1.004 99 M CA -0.040 55.347 55.300 0.145 0.000 0.952 99 M CB 1.550 34.134 32.600 -0.027 0.000 1.511 99 M HN 0.073 nan 8.290 nan 0.000 0.422 100 R N 1.246 121.898 120.500 0.252 0.000 2.867 100 R HA 0.960 5.299 4.340 -0.000 0.000 0.268 100 R C -0.375 175.748 176.300 -0.294 0.000 1.014 100 R CA -1.163 54.922 56.100 -0.025 0.000 0.946 100 R CB 2.287 32.567 30.300 -0.034 0.000 1.208 100 R HN 0.789 nan 8.270 nan 0.000 0.477 101 G N 0.273 108.488 108.800 -0.974 0.000 2.548 101 G HA2 0.545 4.504 3.960 -0.000 0.000 0.301 101 G HA3 0.545 4.504 3.960 -0.000 0.000 0.301 101 G C -1.826 172.458 174.900 -1.026 0.000 1.349 101 G CA -0.924 43.607 45.100 -0.949 0.000 0.792 101 G HN 0.529 nan 8.290 nan 0.000 0.481 102 K N -1.909 118.318 120.400 -0.290 0.000 2.522 102 K HA 0.776 5.096 4.320 -0.000 0.000 0.275 102 K C -1.805 174.976 176.600 0.302 0.000 1.006 102 K CA -1.015 55.319 56.287 0.077 0.000 0.890 102 K CB 2.502 35.018 32.500 0.028 0.000 1.475 102 K HN 0.437 nan 8.250 nan 0.000 0.441 103 V N 2.267 122.360 119.914 0.300 0.000 2.398 103 V HA 0.341 4.461 4.120 -0.000 0.000 0.282 103 V C -0.825 175.295 176.094 0.043 0.000 1.014 103 V CA -0.620 61.722 62.300 0.069 0.000 0.838 103 V CB 1.053 32.727 31.823 -0.247 0.000 1.018 103 V HN 0.626 nan 8.190 nan 0.000 0.432 104 I N 5.342 125.907 120.570 -0.008 0.000 2.325 104 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 104 I C -0.259 175.847 176.117 -0.019 0.000 1.019 104 I CA -0.446 60.849 61.300 -0.008 0.000 1.302 104 I CB 1.528 39.518 38.000 -0.016 0.000 1.401 104 I HN 0.241 nan 8.210 nan 0.000 0.485 105 V N 6.798 126.738 119.914 0.044 0.000 2.513 105 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 105 V C 0.092 176.220 176.094 0.058 0.000 1.035 105 V CA -0.528 61.815 62.300 0.071 0.000 0.889 105 V CB 1.597 33.563 31.823 0.238 0.000 0.988 105 V HN 0.867 nan 8.190 nan 0.000 0.440 106 E N 0.000 120.223 120.200 0.038 0.000 2.725 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 106 E CA 0.000 56.416 56.400 0.027 0.000 0.976 106 E CB 0.000 29.706 29.700 0.010 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440