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 3ft1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVQVTFTVQK GSDPKKLVLD IKYTRPGDSL AEVELRQHGS EEWEPLTKKG DATA SEQUENCE NVWEVKSSKP LVGPFNFRFM SKGGMRNVFD EVIPTAFSIG KTYKPEEQEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.064 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N 2.049 121.927 119.914 -0.059 0.000 2.364 2 V HA 0.427 4.547 4.120 0.001 0.000 0.272 2 V C -0.073 175.937 176.094 -0.140 0.000 1.036 2 V CA 0.035 62.230 62.300 -0.174 0.000 0.880 2 V CB 0.890 32.659 31.823 -0.090 0.000 0.991 2 V HN 0.783 nan 8.190 nan 0.000 0.460 3 Q N 3.734 123.362 119.800 -0.287 0.000 2.316 3 Q HA 0.758 5.098 4.340 0.001 0.000 0.264 3 Q C -0.834 174.922 176.000 -0.408 0.000 0.987 3 Q CA -0.634 55.024 55.803 -0.241 0.000 0.852 3 Q CB 2.709 31.340 28.738 -0.179 0.000 1.287 3 Q HN 0.729 nan 8.270 nan 0.000 0.448 4 V N -1.230 118.413 119.914 -0.453 0.000 3.007 4 V HA 0.899 5.019 4.120 0.001 0.000 0.311 4 V C -0.517 175.292 176.094 -0.474 0.000 1.120 4 V CA -0.732 61.198 62.300 -0.617 0.000 0.980 4 V CB 1.937 33.111 31.823 -1.082 0.000 1.033 4 V HN 0.856 nan 8.190 nan 0.000 0.429 5 T N 0.063 114.335 114.554 -0.470 0.000 2.906 5 T HA 0.825 5.175 4.350 0.001 0.000 0.295 5 T C -1.151 173.287 174.700 -0.436 0.000 1.061 5 T CA -0.427 61.501 62.100 -0.287 0.000 1.000 5 T CB 1.761 70.552 68.868 -0.128 0.000 1.103 5 T HN 0.632 nan 8.240 nan 0.000 0.486 6 F N 0.801 120.719 119.950 -0.054 0.000 2.477 6 F HA 0.537 5.064 4.527 0.000 0.000 0.335 6 F C 0.387 176.226 175.800 0.065 0.000 1.130 6 F CA -0.768 57.208 58.000 -0.041 0.000 0.948 6 F CB 2.487 41.422 39.000 -0.110 0.000 1.154 6 F HN 0.571 nan 8.300 nan 0.000 0.439 7 T N 3.250 117.915 114.554 0.185 0.000 2.770 7 T HA 0.394 4.745 4.350 0.001 0.000 0.283 7 T C -0.279 174.513 174.700 0.153 0.000 0.988 7 T CA -0.607 61.585 62.100 0.153 0.000 0.957 7 T CB 1.429 70.342 68.868 0.076 0.000 0.930 7 T HN 0.203 nan 8.240 nan 0.000 0.443 8 V N 5.258 125.287 119.914 0.192 0.000 2.470 8 V HA 0.145 4.265 4.120 0.001 0.000 0.276 8 V C 0.397 176.561 176.094 0.118 0.000 1.040 8 V CA -0.364 62.020 62.300 0.141 0.000 1.008 8 V CB 0.578 32.535 31.823 0.223 0.000 0.990 8 V HN 0.735 nan 8.190 nan 0.000 0.477 9 Q N 2.940 122.791 119.800 0.084 0.000 2.227 9 Q HA 0.353 4.693 4.340 0.001 0.000 0.245 9 Q C -0.078 175.974 176.000 0.086 0.000 0.926 9 Q CA -1.103 54.746 55.803 0.076 0.000 0.895 9 Q CB 1.285 30.058 28.738 0.058 0.000 1.230 9 Q HN 0.593 nan 8.270 nan 0.000 0.450 10 K N 0.044 120.490 120.400 0.076 0.000 2.489 10 K HA 0.160 4.480 4.320 0.001 0.000 0.278 10 K C 0.821 177.461 176.600 0.067 0.000 1.000 10 K CA 1.537 57.869 56.287 0.075 0.000 1.012 10 K CB -0.206 32.328 32.500 0.056 0.000 0.903 10 K HN 0.780 nan 8.250 nan 0.000 0.485 11 G N 1.772 110.616 108.800 0.074 0.000 2.238 11 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 11 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 11 G C -0.076 174.875 174.900 0.086 0.000 0.996 11 G CA 0.131 45.271 45.100 0.066 0.000 0.632 11 G HN 0.675 nan 8.290 nan 0.000 0.503 12 S N 1.586 117.357 115.700 0.119 0.000 2.585 12 S HA 0.556 5.026 4.470 0.001 0.000 0.273 12 S C 0.122 174.865 174.600 0.239 0.000 1.339 12 S CA 0.710 59.014 58.200 0.173 0.000 1.028 12 S CB 1.388 64.709 63.200 0.202 0.000 0.906 12 S HN 0.963 nan 8.310 nan 0.000 0.528 13 D N 0.374 120.941 120.400 0.278 0.000 2.768 13 D HA 0.350 4.991 4.640 0.001 0.000 0.327 13 D C -2.798 173.661 176.300 0.265 0.000 1.302 13 D CA -1.189 52.941 54.000 0.215 0.000 0.897 13 D CB -0.041 40.827 40.800 0.114 0.000 1.420 13 D HN 0.095 nan 8.370 nan 0.000 0.494 14 P HA -0.038 nan 4.420 nan 0.000 0.221 14 P C 0.369 177.773 177.300 0.173 0.000 1.145 14 P CA 1.338 64.515 63.100 0.130 0.000 0.795 14 P CB 0.132 31.857 31.700 0.041 0.000 0.775 15 K N -1.405 119.073 120.400 0.130 0.000 2.373 15 K HA 0.159 4.480 4.320 0.001 0.000 0.202 15 K C 0.472 177.117 176.600 0.075 0.000 1.025 15 K CA 0.006 56.349 56.287 0.092 0.000 1.115 15 K CB 0.584 33.122 32.500 0.062 0.000 0.858 15 K HN -0.016 nan 8.250 nan 0.000 0.525 16 K N 1.479 121.941 120.400 0.103 0.000 2.619 16 K HA 0.208 4.528 4.320 0.001 0.000 0.251 16 K C -1.977 174.639 176.600 0.025 0.000 0.987 16 K CA -0.660 55.660 56.287 0.054 0.000 0.844 16 K CB 1.178 33.714 32.500 0.060 0.000 1.237 16 K HN -0.129 nan 8.250 nan 0.000 0.447 17 L N 5.401 126.572 121.223 -0.088 0.000 2.276 17 L HA 0.409 4.749 4.340 0.001 0.000 0.286 17 L C -1.225 175.592 176.870 -0.088 0.000 1.024 17 L CA -0.548 54.159 54.840 -0.222 0.000 0.826 17 L CB 1.562 43.381 42.059 -0.401 0.000 1.211 17 L HN 0.359 nan 8.230 nan 0.000 0.422 18 V N 6.775 126.658 119.914 -0.051 0.000 2.347 18 V HA 0.459 4.579 4.120 0.001 0.000 0.280 18 V C -0.038 176.075 176.094 0.031 0.000 1.021 18 V CA -0.518 61.792 62.300 0.017 0.000 0.847 18 V CB 1.312 33.154 31.823 0.033 0.000 0.990 18 V HN 0.505 nan 8.190 nan 0.000 0.444 19 L N 3.787 125.063 121.223 0.088 0.000 2.356 19 L HA 0.534 4.874 4.340 0.001 0.000 0.277 19 L C -0.528 176.440 176.870 0.163 0.000 0.996 19 L CA -0.621 54.288 54.840 0.115 0.000 0.822 19 L CB 2.165 44.297 42.059 0.121 0.000 1.256 19 L HN 0.508 nan 8.230 nan 0.000 0.413 20 D N 4.618 125.090 120.400 0.120 0.000 2.352 20 D HA 0.323 4.964 4.640 0.001 0.000 0.245 20 D C -0.518 175.823 176.300 0.068 0.000 1.224 20 D CA 0.077 54.143 54.000 0.110 0.000 0.879 20 D CB 0.541 41.381 40.800 0.067 0.000 1.057 20 D HN 0.266 nan 8.370 nan 0.000 0.491 21 I N 4.302 124.930 120.570 0.097 0.000 2.339 21 I HA 0.209 4.380 4.170 0.001 0.000 0.290 21 I C 0.327 176.412 176.117 -0.054 0.000 0.994 21 I CA -0.923 60.311 61.300 -0.110 0.000 1.191 21 I CB 1.216 39.087 38.000 -0.216 0.000 1.343 21 I HN -0.032 nan 8.210 nan 0.000 0.458 22 K N 6.766 127.072 120.400 -0.157 0.000 2.263 22 K HA 0.323 4.643 4.320 0.001 0.000 0.272 22 K C -1.191 175.322 176.600 -0.145 0.000 1.033 22 K CA -0.599 55.633 56.287 -0.092 0.000 0.884 22 K CB 1.740 34.181 32.500 -0.099 0.000 1.107 22 K HN 0.453 nan 8.250 nan 0.000 0.460 23 Y N 1.188 121.377 120.300 -0.185 0.000 2.341 23 Y HA 0.290 4.841 4.550 0.001 0.000 0.338 23 Y C -0.801 175.014 175.900 -0.143 0.000 0.965 23 Y CA -0.395 57.562 58.100 -0.238 0.000 1.108 23 Y CB 1.631 39.987 38.460 -0.172 0.000 1.180 23 Y HN 0.423 nan 8.280 nan 0.000 0.458 24 T N 7.611 121.822 114.554 -0.571 0.000 2.847 24 T HA 0.457 4.807 4.350 0.001 0.000 0.291 24 T C -0.997 173.396 174.700 -0.512 0.000 0.998 24 T CA -0.754 61.121 62.100 -0.374 0.000 0.967 24 T CB 0.766 69.496 68.868 -0.231 0.000 0.954 24 T HN 0.638 nan 8.240 nan 0.000 0.441 25 R N 3.560 123.873 120.500 -0.313 0.000 2.518 25 R HA 0.384 4.724 4.340 0.001 0.000 0.296 25 R C -3.091 173.178 176.300 -0.052 0.000 1.080 25 R CA -2.031 53.959 56.100 -0.184 0.000 0.922 25 R CB 1.352 31.586 30.300 -0.111 0.000 1.184 25 R HN 0.304 nan 8.270 nan 0.000 0.445 26 P HA 0.017 nan 4.420 nan 0.000 0.260 26 P C 0.410 177.704 177.300 -0.009 0.000 1.172 26 P CA 1.269 64.352 63.100 -0.029 0.000 0.760 26 P CB 0.736 32.416 31.700 -0.033 0.000 0.773 27 G N 1.322 110.123 108.800 0.002 0.000 2.155 27 G HA2 -0.216 3.744 3.960 0.001 0.000 0.257 27 G HA3 -0.216 3.744 3.960 0.001 0.000 0.257 27 G C 0.070 174.987 174.900 0.027 0.000 0.983 27 G CA 0.259 45.364 45.100 0.009 0.000 0.676 27 G HN 0.610 nan 8.290 nan 0.000 0.528 28 D N -0.724 119.708 120.400 0.053 0.000 2.636 28 D HA 0.797 5.437 4.640 0.001 0.000 0.275 28 D C 0.097 176.484 176.300 0.146 0.000 1.130 28 D CA 0.482 54.538 54.000 0.094 0.000 1.031 28 D CB 1.844 42.716 40.800 0.119 0.000 1.451 28 D HN 0.768 nan 8.370 nan 0.000 0.505 29 S N -0.227 115.574 115.700 0.169 0.000 2.615 29 S HA 0.490 4.960 4.470 0.001 0.000 0.269 29 S C -1.474 173.136 174.600 0.017 0.000 1.161 29 S CA -0.860 57.442 58.200 0.170 0.000 0.817 29 S CB 1.043 64.304 63.200 0.103 0.000 1.131 29 S HN 0.333 nan 8.310 nan 0.000 0.467 30 L N 1.749 122.892 121.223 -0.134 0.000 2.410 30 L HA 0.703 5.044 4.340 0.001 0.000 0.273 30 L C 0.962 177.788 176.870 -0.074 0.000 1.152 30 L CA 0.760 55.384 54.840 -0.359 0.000 0.855 30 L CB 0.718 42.581 42.059 -0.328 0.000 1.129 30 L HN 1.063 nan 8.230 nan 0.000 0.463 31 A N 4.444 127.214 122.820 -0.083 0.000 1.944 31 A HA 0.265 4.585 4.320 0.001 0.000 0.207 31 A C 0.238 177.852 177.584 0.050 0.000 1.265 31 A CA 0.580 52.623 52.037 0.011 0.000 0.712 31 A CB 0.007 19.004 19.000 -0.004 0.000 0.915 31 A HN 0.762 nan 8.150 nan 0.000 0.470 32 E N -1.108 119.053 120.200 -0.064 0.000 2.392 32 E HA 0.598 4.949 4.350 0.001 0.000 0.279 32 E C -1.779 174.599 176.600 -0.370 0.000 0.964 32 E CA -0.918 55.419 56.400 -0.106 0.000 0.777 32 E CB 1.956 31.635 29.700 -0.036 0.000 1.249 32 E HN -0.013 nan 8.360 nan 0.000 0.449 33 V N 1.200 120.784 119.914 -0.549 0.000 2.588 33 V HA 0.476 4.596 4.120 0.001 0.000 0.304 33 V C -0.686 175.213 176.094 -0.324 0.000 1.042 33 V CA -0.736 61.130 62.300 -0.725 0.000 0.877 33 V CB 1.522 32.652 31.823 -1.156 0.000 0.996 33 V HN 0.746 nan 8.190 nan 0.000 0.425 34 E N 2.778 122.851 120.200 -0.210 0.000 2.288 34 E HA 0.682 5.033 4.350 0.001 0.000 0.268 34 E C -1.385 175.329 176.600 0.190 0.000 0.885 34 E CA -0.904 55.515 56.400 0.032 0.000 0.767 34 E CB 3.048 32.789 29.700 0.068 0.000 1.220 34 E HN 0.563 nan 8.360 nan 0.000 0.427 35 L N 1.487 122.802 121.223 0.152 0.000 2.317 35 L HA 0.533 4.873 4.340 0.001 0.000 0.281 35 L C -0.925 175.923 176.870 -0.037 0.000 1.024 35 L CA -0.302 54.487 54.840 -0.085 0.000 0.810 35 L CB 1.234 43.142 42.059 -0.251 0.000 1.240 35 L HN 0.477 nan 8.230 nan 0.000 0.427 36 R N 3.788 124.119 120.500 -0.282 0.000 2.409 36 R HA 0.414 4.755 4.340 0.001 0.000 0.313 36 R C -0.932 175.188 176.300 -0.300 0.000 0.953 36 R CA -0.516 55.251 56.100 -0.556 0.000 0.849 36 R CB 1.065 30.534 30.300 -1.385 0.000 1.171 36 R HN 0.794 nan 8.270 nan 0.000 0.458 37 Q N 1.984 121.684 119.800 -0.167 0.000 2.394 37 Q HA 0.004 4.345 4.340 0.001 0.000 0.248 37 Q C -0.430 175.515 176.000 -0.092 0.000 0.992 37 Q CA -0.178 55.622 55.803 -0.004 0.000 0.888 37 Q CB 0.772 29.541 28.738 0.052 0.000 1.257 37 Q HN 0.531 nan 8.270 nan 0.000 0.462 38 H N -0.135 118.839 119.070 -0.160 0.000 3.034 38 H HA 0.145 4.701 4.556 0.001 0.000 0.324 38 H C 1.092 176.341 175.328 -0.132 0.000 1.015 38 H CA 1.824 57.771 56.048 -0.169 0.000 1.429 38 H CB 0.216 29.860 29.762 -0.198 0.000 1.429 38 H HN 0.825 nan 8.280 nan 0.000 0.585 39 G N 3.044 111.494 108.800 -0.584 0.000 2.179 39 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 39 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 39 G C 0.244 175.009 174.900 -0.225 0.000 0.977 39 G CA 0.481 45.355 45.100 -0.377 0.000 0.641 39 G HN 0.919 nan 8.290 nan 0.000 0.533 40 S N -1.039 114.523 115.700 -0.230 0.000 2.568 40 S HA 0.713 5.183 4.470 0.001 0.000 0.302 40 S C 0.851 175.294 174.600 -0.261 0.000 1.082 40 S CA 0.272 58.353 58.200 -0.199 0.000 1.009 40 S CB 1.963 65.062 63.200 -0.168 0.000 1.069 40 S HN 0.255 nan 8.310 nan 0.000 0.500 41 E N 0.818 120.882 120.200 -0.227 0.000 2.340 41 E HA 0.080 4.431 4.350 0.001 0.000 0.198 41 E C 0.054 176.455 176.600 -0.331 0.000 0.961 41 E CA 0.051 56.300 56.400 -0.252 0.000 0.905 41 E CB 0.301 29.912 29.700 -0.148 0.000 0.884 41 E HN 0.853 nan 8.360 nan 0.000 0.491 42 E N 0.342 120.386 120.200 -0.261 0.000 2.313 42 E HA 0.127 4.478 4.350 0.001 0.000 0.272 42 E C -1.025 175.393 176.600 -0.304 0.000 1.038 42 E CA -0.632 55.648 56.400 -0.200 0.000 0.863 42 E CB 0.590 30.247 29.700 -0.071 0.000 1.060 42 E HN -0.011 nan 8.360 nan 0.000 0.402 43 W N 1.596 122.876 121.300 -0.033 0.000 2.351 43 W HA 0.245 4.906 4.660 0.000 0.000 0.311 43 W C -0.110 176.386 176.519 -0.037 0.000 1.168 43 W CA -0.469 56.851 57.345 -0.043 0.000 1.200 43 W CB 1.096 30.535 29.460 -0.035 0.000 1.221 43 W HN 0.457 nan 8.180 nan 0.000 0.519 44 E N 4.445 124.751 120.200 0.175 0.000 2.145 44 E HA 0.272 4.622 4.350 0.001 0.000 0.270 44 E C -2.300 174.362 176.600 0.104 0.000 0.906 44 E CA -2.160 54.296 56.400 0.094 0.000 0.761 44 E CB 1.332 31.047 29.700 0.026 0.000 1.116 44 E HN -0.054 nan 8.360 nan 0.000 0.408 45 P HA 0.000 nan 4.420 nan 0.000 0.268 45 P C -0.886 176.480 177.300 0.110 0.000 1.205 45 P CA -0.225 62.930 63.100 0.092 0.000 0.771 45 P CB 0.490 32.242 31.700 0.087 0.000 0.858 46 L N 2.731 124.044 121.223 0.148 0.000 2.357 46 L HA 0.370 4.711 4.340 0.001 0.000 0.273 46 L C 0.723 177.812 176.870 0.365 0.000 1.080 46 L CA 0.560 55.547 54.840 0.244 0.000 0.803 46 L CB 0.683 42.909 42.059 0.278 0.000 1.174 46 L HN 0.273 nan 8.230 nan 0.000 0.443 47 T N 1.838 116.546 114.554 0.256 0.000 2.767 47 T HA 0.262 4.612 4.350 0.001 0.000 0.284 47 T C -0.115 174.553 174.700 -0.055 0.000 0.973 47 T CA -0.623 61.547 62.100 0.116 0.000 0.996 47 T CB 0.964 69.854 68.868 0.037 0.000 0.927 47 T HN 0.254 nan 8.240 nan 0.000 0.456 48 K N 3.395 123.557 120.400 -0.396 0.000 2.363 48 K HA 0.134 4.454 4.320 0.001 0.000 0.289 48 K C -0.321 176.008 176.600 -0.452 0.000 1.063 48 K CA 0.264 56.008 56.287 -0.904 0.000 0.967 48 K CB 0.123 31.932 32.500 -1.151 0.000 0.987 48 K HN 0.369 nan 8.250 nan 0.000 0.473 49 K N 4.004 124.185 120.400 -0.364 0.000 2.478 49 K HA 0.300 4.620 4.320 0.001 0.000 0.236 49 K C 0.245 176.734 176.600 -0.186 0.000 1.021 49 K CA -0.101 56.064 56.287 -0.204 0.000 1.010 49 K CB 1.165 33.596 32.500 -0.115 0.000 1.331 49 K HN 0.910 nan 8.250 nan 0.000 0.470 50 G N 3.237 111.930 108.800 -0.178 0.000 2.557 50 G HA2 -0.352 3.608 3.960 0.001 0.000 0.292 50 G HA3 -0.352 3.608 3.960 0.001 0.000 0.292 50 G C 0.450 175.248 174.900 -0.169 0.000 1.162 50 G CA 0.062 45.079 45.100 -0.138 0.000 0.964 50 G HN 0.584 nan 8.290 nan 0.000 0.541 51 N N 1.149 119.776 118.700 -0.122 0.000 2.236 51 N HA 0.299 5.039 4.740 0.001 0.000 0.196 51 N C 0.729 176.185 175.510 -0.091 0.000 1.114 51 N CA 1.129 54.120 53.050 -0.098 0.000 0.859 51 N CB 0.938 39.400 38.487 -0.041 0.000 0.982 51 N HN 1.091 nan 8.380 nan 0.000 0.493 52 V N -3.530 116.300 119.914 -0.139 0.000 3.164 52 V HA 0.753 4.874 4.120 0.001 0.000 0.313 52 V C -1.416 174.560 176.094 -0.196 0.000 1.188 52 V CA -1.043 61.225 62.300 -0.053 0.000 1.058 52 V CB 1.713 33.550 31.823 0.024 0.000 1.110 52 V HN -0.081 nan 8.190 nan 0.000 0.453 53 W N -0.312 120.982 121.300 -0.010 0.000 2.736 53 W HA 0.811 5.471 4.660 0.001 0.000 0.335 53 W C -0.254 176.261 176.519 -0.007 0.000 1.059 53 W CA -0.116 57.225 57.345 -0.008 0.000 1.226 53 W CB 1.571 31.027 29.460 -0.007 0.000 1.416 53 W HN 0.900 nan 8.180 nan 0.000 0.505 54 E N 1.508 121.836 120.200 0.214 0.000 2.314 54 E HA 0.647 4.997 4.350 0.001 0.000 0.272 54 E C -2.119 174.544 176.600 0.104 0.000 0.884 54 E CA -0.859 55.608 56.400 0.113 0.000 0.753 54 E CB 2.832 32.563 29.700 0.051 0.000 1.213 54 E HN 0.334 nan 8.360 nan 0.000 0.432 55 V N 4.522 124.466 119.914 0.051 0.000 2.686 55 V HA 0.562 4.682 4.120 0.001 0.000 0.306 55 V C -1.471 174.619 176.094 -0.008 0.000 1.065 55 V CA -0.444 61.870 62.300 0.024 0.000 0.894 55 V CB 1.643 33.471 31.823 0.009 0.000 1.004 55 V HN 0.750 nan 8.190 nan 0.000 0.424 56 K N 3.690 124.093 120.400 0.006 0.000 2.400 56 K HA 0.884 5.204 4.320 0.001 0.000 0.246 56 K C -0.937 175.669 176.600 0.010 0.000 0.995 56 K CA -0.728 55.564 56.287 0.008 0.000 0.840 56 K CB 2.277 34.788 32.500 0.019 0.000 1.293 56 K HN 0.539 nan 8.250 nan 0.000 0.445 57 S N -0.557 115.153 115.700 0.018 0.000 2.588 57 S HA 0.209 4.679 4.470 0.001 0.000 0.275 57 S C 0.372 174.987 174.600 0.024 0.000 1.130 57 S CA -0.470 57.742 58.200 0.020 0.000 0.855 57 S CB 1.590 64.805 63.200 0.025 0.000 1.116 57 S HN 0.722 nan 8.310 nan 0.000 0.472 58 S N 1.991 117.703 115.700 0.020 0.000 2.522 58 S HA 0.271 4.742 4.470 0.001 0.000 0.227 58 S C 0.379 174.993 174.600 0.023 0.000 0.986 58 S CA 0.309 58.521 58.200 0.020 0.000 0.929 58 S CB -0.291 62.918 63.200 0.015 0.000 0.769 58 S HN 0.580 nan 8.310 nan 0.000 0.529 59 K N 1.004 121.421 120.400 0.027 0.000 2.400 59 K HA 0.554 4.875 4.320 0.001 0.000 0.246 59 K C -3.234 173.395 176.600 0.048 0.000 0.995 59 K CA -2.682 53.624 56.287 0.032 0.000 0.840 59 K CB 1.257 33.772 32.500 0.025 0.000 1.293 59 K HN -0.131 nan 8.250 nan 0.000 0.445 60 P HA -0.022 nan 4.420 nan 0.000 0.264 60 P C -0.784 176.584 177.300 0.115 0.000 1.183 60 P CA 0.154 63.302 63.100 0.080 0.000 0.763 60 P CB 0.344 32.080 31.700 0.060 0.000 0.807 61 L N 2.664 123.996 121.223 0.181 0.000 2.456 61 L HA 0.151 4.491 4.340 0.001 0.000 0.272 61 L C 0.208 177.288 176.870 0.350 0.000 1.189 61 L CA -0.248 54.761 54.840 0.280 0.000 0.846 61 L CB 0.327 42.553 42.059 0.278 0.000 1.111 61 L HN 0.107 nan 8.230 nan 0.000 0.475 62 V N 2.762 122.851 119.914 0.293 0.000 2.328 62 V HA 0.508 4.629 4.120 0.001 0.000 0.278 62 V C 0.700 176.697 176.094 -0.162 0.000 1.021 62 V CA -0.368 61.980 62.300 0.080 0.000 0.838 62 V CB 0.963 32.818 31.823 0.052 0.000 0.999 62 V HN 0.911 nan 8.190 nan 0.000 0.447 63 G N 5.675 114.091 108.800 -0.638 0.000 2.613 63 G HA2 0.698 4.659 3.960 0.001 0.000 0.303 63 G HA3 0.698 4.659 3.960 0.001 0.000 0.303 63 G C -2.907 171.635 174.900 -0.596 0.000 1.312 63 G CA -1.679 42.705 45.100 -1.194 0.000 1.036 63 G HN 0.533 nan 8.290 nan 0.000 0.513 64 P HA 0.261 nan 4.420 nan 0.000 0.269 64 P C -0.951 176.049 177.300 -0.499 0.000 1.215 64 P CA -0.138 62.648 63.100 -0.522 0.000 0.780 64 P CB 0.417 31.965 31.700 -0.253 0.000 0.898 65 F N 1.031 120.917 119.950 -0.106 0.000 2.404 65 F HA 0.326 4.853 4.527 0.001 0.000 0.339 65 F C 1.100 176.728 175.800 -0.286 0.000 1.105 65 F CA -0.201 57.649 58.000 -0.251 0.000 1.087 65 F CB 0.449 39.252 39.000 -0.327 0.000 1.143 65 F HN 0.119 nan 8.300 nan 0.000 0.491 66 N N 2.664 121.258 118.700 -0.177 0.000 2.417 66 N HA 0.500 5.240 4.740 0.001 0.000 0.300 66 N C -1.477 173.917 175.510 -0.194 0.000 1.102 66 N CA -0.390 52.638 53.050 -0.036 0.000 0.886 66 N CB 1.898 40.411 38.487 0.043 0.000 1.203 66 N HN 0.312 nan 8.380 nan 0.000 0.496 67 F N 0.218 120.421 119.950 0.421 0.000 2.529 67 F HA 0.402 4.930 4.527 0.001 0.000 0.320 67 F C 0.511 176.476 175.800 0.275 0.000 1.118 67 F CA -0.908 57.300 58.000 0.346 0.000 0.915 67 F CB 2.034 41.196 39.000 0.270 0.000 1.161 67 F HN 0.167 nan 8.300 nan 0.000 0.445 68 R N 3.156 123.654 120.500 -0.003 0.000 2.387 68 R HA 0.629 4.970 4.340 0.001 0.000 0.314 68 R C -1.838 174.300 176.300 -0.271 0.000 0.958 68 R CA -0.405 55.494 56.100 -0.335 0.000 0.846 68 R CB 0.803 30.392 30.300 -1.184 0.000 1.147 68 R HN 0.566 nan 8.270 nan 0.000 0.447 69 F N 3.885 123.826 119.950 -0.015 0.000 2.450 69 F HA 0.511 5.039 4.527 0.001 0.000 0.332 69 F C 0.223 175.969 175.800 -0.090 0.000 1.093 69 F CA -0.835 57.137 58.000 -0.046 0.000 1.003 69 F CB 1.891 40.962 39.000 0.119 0.000 1.151 69 F HN 0.138 nan 8.300 nan 0.000 0.474 70 M N 2.588 122.193 119.600 0.008 0.000 2.259 70 M HA 0.271 4.752 4.480 0.001 0.000 0.304 70 M C -0.323 175.954 176.300 -0.038 0.000 1.019 70 M CA -0.600 54.698 55.300 -0.004 0.000 0.922 70 M CB 2.034 34.607 32.600 -0.046 0.000 1.600 70 M HN 0.668 nan 8.290 nan 0.000 0.433 71 S N 2.817 118.526 115.700 0.015 0.000 2.632 71 S HA 0.392 4.862 4.470 0.001 0.000 0.267 71 S C 0.888 175.496 174.600 0.013 0.000 1.276 71 S CA -0.515 57.686 58.200 0.001 0.000 0.998 71 S CB 1.546 64.828 63.200 0.137 0.000 0.953 71 S HN 0.706 nan 8.310 nan 0.000 0.547 72 K N 0.954 121.365 120.400 0.018 0.000 2.209 72 K HA -0.042 4.279 4.320 0.001 0.000 0.204 72 K C 1.848 178.464 176.600 0.027 0.000 1.048 72 K CA 1.181 57.481 56.287 0.022 0.000 0.940 72 K CB -0.688 31.828 32.500 0.027 0.000 0.729 72 K HN 0.841 nan 8.250 nan 0.000 0.451 73 G N 0.213 109.036 108.800 0.038 0.000 2.920 73 G HA2 0.096 4.057 3.960 0.001 0.000 0.208 73 G HA3 0.096 4.057 3.960 0.001 0.000 0.208 73 G C 0.791 175.709 174.900 0.031 0.000 1.159 73 G CA 0.394 45.513 45.100 0.031 0.000 0.784 73 G HN 0.376 nan 8.290 nan 0.000 0.535 74 G N -0.841 107.981 108.800 0.036 0.000 2.142 74 G HA2 -0.217 3.743 3.960 0.001 0.000 0.225 74 G HA3 -0.217 3.743 3.960 0.001 0.000 0.225 74 G C 0.149 175.081 174.900 0.054 0.000 1.015 74 G CA 0.363 45.483 45.100 0.034 0.000 0.716 74 G HN 0.602 nan 8.290 nan 0.000 0.508 75 M N 1.131 120.779 119.600 0.080 0.000 2.144 75 M HA 0.627 5.107 4.480 0.001 0.000 0.356 75 M C 0.377 176.748 176.300 0.117 0.000 1.217 75 M CA -1.131 54.238 55.300 0.115 0.000 1.087 75 M CB 0.777 33.465 32.600 0.146 0.000 1.609 75 M HN 0.294 nan 8.290 nan 0.000 0.467 76 R N 4.135 124.692 120.500 0.094 0.000 2.393 76 R HA 0.550 4.890 4.340 0.001 0.000 0.310 76 R C -1.502 174.839 176.300 0.067 0.000 0.968 76 R CA -0.333 55.806 56.100 0.064 0.000 0.867 76 R CB 0.674 30.977 30.300 0.005 0.000 1.124 76 R HN 0.909 nan 8.270 nan 0.000 0.450 77 N N 1.823 120.588 118.700 0.110 0.000 2.260 77 N HA 0.334 5.075 4.740 0.001 0.000 0.293 77 N C -1.747 173.812 175.510 0.082 0.000 1.058 77 N CA -0.606 52.464 53.050 0.033 0.000 0.824 77 N CB 2.766 41.286 38.487 0.055 0.000 1.551 77 N HN 0.199 nan 8.380 nan 0.000 0.475 78 V N 2.367 122.238 119.914 -0.072 0.000 2.448 78 V HA 0.499 4.619 4.120 0.001 0.000 0.295 78 V C -1.101 174.973 176.094 -0.033 0.000 1.025 78 V CA -0.576 61.767 62.300 0.072 0.000 0.859 78 V CB 0.705 32.578 31.823 0.083 0.000 0.988 78 V HN 0.558 nan 8.190 nan 0.000 0.431 79 F N 2.779 122.955 119.950 0.377 0.000 2.388 79 F HA 0.436 4.964 4.527 0.000 0.000 0.358 79 F C 0.605 176.594 175.800 0.314 0.000 1.122 79 F CA -0.561 57.647 58.000 0.347 0.000 1.056 79 F CB 1.128 40.408 39.000 0.467 0.000 1.155 79 F HN 0.438 nan 8.300 nan 0.000 0.461 80 D N 4.124 124.723 120.400 0.332 0.000 2.210 80 D HA 0.099 4.739 4.640 0.001 0.000 0.249 80 D C 0.054 176.471 176.300 0.194 0.000 1.078 80 D CA -0.071 54.068 54.000 0.231 0.000 0.875 80 D CB 1.056 41.946 40.800 0.149 0.000 1.175 80 D HN 0.653 nan 8.370 nan 0.000 0.440 81 E N 0.504 120.784 120.200 0.132 0.000 2.199 81 E HA -0.175 4.176 4.350 0.001 0.000 0.208 81 E C 0.869 177.521 176.600 0.088 0.000 1.310 81 E CA -0.322 56.117 56.400 0.065 0.000 0.709 81 E CB -1.095 28.625 29.700 0.033 0.000 1.127 81 E HN 0.271 nan 8.360 nan 0.000 0.354 82 V N -0.507 119.486 119.914 0.132 0.000 2.649 82 V HA -0.014 4.107 4.120 0.001 0.000 0.248 82 V C 1.157 177.236 176.094 -0.025 0.000 1.054 82 V CA 1.266 63.626 62.300 0.099 0.000 1.073 82 V CB 0.038 31.871 31.823 0.015 0.000 0.699 82 V HN 0.316 nan 8.190 nan 0.000 0.463 83 I N 2.010 122.543 120.570 -0.061 0.000 2.498 83 I HA 0.384 4.554 4.170 0.001 0.000 0.290 83 I C -2.664 173.389 176.117 -0.106 0.000 1.032 83 I CA -2.091 59.041 61.300 -0.280 0.000 1.073 83 I CB 2.843 40.724 38.000 -0.197 0.000 1.251 83 I HN 0.018 nan 8.210 nan 0.000 0.426 84 P HA 0.170 nan 4.420 nan 0.000 0.276 84 P C 0.442 177.719 177.300 -0.037 0.000 1.252 84 P CA -0.216 62.819 63.100 -0.107 0.000 0.802 84 P CB 0.939 32.632 31.700 -0.012 0.000 1.035 85 T N 0.770 115.198 114.554 -0.209 0.000 2.684 85 T HA -0.149 4.202 4.350 0.001 0.000 0.267 85 T C 1.340 176.028 174.700 -0.020 0.000 1.036 85 T CA 2.001 64.040 62.100 -0.102 0.000 1.148 85 T CB -0.717 68.044 68.868 -0.178 0.000 0.863 85 T HN 0.595 nan 8.240 nan 0.000 0.436 86 A N 2.407 125.179 122.820 -0.079 0.000 3.118 86 A HA 0.487 4.808 4.320 0.001 0.000 0.256 86 A C 0.282 177.824 177.584 -0.071 0.000 1.667 86 A CA -0.759 51.188 52.037 -0.150 0.000 1.338 86 A CB -1.480 17.469 19.000 -0.084 0.000 1.127 86 A HN 0.475 nan 8.150 nan 0.000 0.634 87 F N -0.429 119.588 119.950 0.112 0.000 2.440 87 F HA 0.635 5.162 4.527 0.000 0.000 0.323 87 F C 0.542 176.460 175.800 0.196 0.000 1.192 87 F CA -0.949 57.152 58.000 0.168 0.000 1.252 87 F CB 0.427 39.497 39.000 0.116 0.000 1.214 87 F HN 0.075 nan 8.300 nan 0.000 0.578 88 S N 1.718 117.744 115.700 0.542 0.000 2.532 88 S HA 0.541 5.011 4.470 0.001 0.000 0.299 88 S C -0.665 174.138 174.600 0.338 0.000 1.105 88 S CA -0.894 57.501 58.200 0.325 0.000 1.018 88 S CB 0.318 63.643 63.200 0.207 0.000 1.021 88 S HN 0.545 nan 8.310 nan 0.000 0.483 89 I N 4.084 124.810 120.570 0.259 0.000 2.741 89 I HA 0.172 4.342 4.170 0.001 0.000 0.288 89 I C 1.743 177.944 176.117 0.140 0.000 1.192 89 I CA 1.655 63.078 61.300 0.205 0.000 1.426 89 I CB -0.460 37.629 38.000 0.149 0.000 1.367 89 I HN 1.094 nan 8.210 nan 0.000 0.563 90 G N 5.295 114.170 108.800 0.125 0.000 2.217 90 G HA2 -0.273 3.688 3.960 0.001 0.000 0.246 90 G HA3 -0.273 3.688 3.960 0.001 0.000 0.246 90 G C 0.528 175.456 174.900 0.046 0.000 0.990 90 G CA 0.240 45.385 45.100 0.075 0.000 0.627 90 G HN 0.607 nan 8.290 nan 0.000 0.522 91 K N 1.037 121.470 120.400 0.056 0.000 2.144 91 K HA 0.580 4.901 4.320 0.001 0.000 0.270 91 K C -0.403 176.107 176.600 -0.150 0.000 1.005 91 K CA 0.037 56.271 56.287 -0.088 0.000 0.932 91 K CB 0.600 33.002 32.500 -0.163 0.000 1.021 91 K HN 0.041 nan 8.250 nan 0.000 0.462 92 T N 3.303 117.703 114.554 -0.257 0.000 2.794 92 T HA 0.327 4.677 4.350 0.001 0.000 0.280 92 T C -1.301 173.192 174.700 -0.344 0.000 0.987 92 T CA -0.345 61.660 62.100 -0.158 0.000 0.993 92 T CB 0.292 69.126 68.868 -0.058 0.000 0.939 92 T HN 0.342 nan 8.240 nan 0.000 0.449 93 Y N 1.933 122.311 120.300 0.129 0.000 2.341 93 Y HA 0.532 5.083 4.550 0.001 0.000 0.337 93 Y C 0.522 176.526 175.900 0.173 0.000 1.014 93 Y CA -0.905 57.277 58.100 0.137 0.000 1.111 93 Y CB 1.437 39.970 38.460 0.122 0.000 1.194 93 Y HN 0.404 nan 8.280 nan 0.000 0.462 94 K N 5.363 125.894 120.400 0.219 0.000 2.664 94 K HA 0.444 4.764 4.320 0.001 0.000 0.234 94 K C -3.006 173.674 176.600 0.133 0.000 0.980 94 K CA -1.810 54.554 56.287 0.128 0.000 0.996 94 K CB 0.914 33.441 32.500 0.045 0.000 1.190 94 K HN 0.356 nan 8.250 nan 0.000 0.479 95 P HA 0.080 nan 4.420 nan 0.000 0.274 95 P C -0.726 176.681 177.300 0.180 0.000 1.246 95 P CA -0.426 62.801 63.100 0.212 0.000 0.795 95 P CB 0.549 32.459 31.700 0.350 0.000 1.006 96 E N 1.046 121.362 120.200 0.194 0.000 2.452 96 E HA -0.036 4.314 4.350 0.001 0.000 0.261 96 E C 0.415 177.140 176.600 0.207 0.000 0.987 96 E CA 0.281 56.771 56.400 0.151 0.000 0.926 96 E CB 0.245 30.016 29.700 0.119 0.000 0.934 96 E HN 0.538 nan 8.360 nan 0.000 0.452 97 E N 2.292 122.568 120.200 0.127 0.000 2.422 97 E HA -0.016 4.334 4.350 0.001 0.000 0.260 97 E C -0.525 176.146 176.600 0.118 0.000 1.108 97 E CA -0.017 56.459 56.400 0.127 0.000 0.943 97 E CB 0.463 30.186 29.700 0.039 0.000 0.961 97 E HN 0.292 nan 8.360 nan 0.000 0.443 98 Q N 1.581 121.442 119.800 0.102 0.000 2.368 98 Q HA 0.178 4.518 4.340 0.001 0.000 0.263 98 Q C -0.955 175.053 176.000 0.014 0.000 1.009 98 Q CA -0.380 55.427 55.803 0.006 0.000 0.818 98 Q CB 1.628 30.294 28.738 -0.119 0.000 1.239 98 Q HN 0.514 nan 8.270 nan 0.000 0.464 99 E N 2.151 122.358 120.200 0.012 0.000 2.313 99 E HA 0.109 4.459 4.350 0.001 0.000 0.276 99 E C -0.396 176.235 176.600 0.051 0.000 1.031 99 E CA -0.299 56.126 56.400 0.041 0.000 0.857 99 E CB 0.990 30.709 29.700 0.031 0.000 1.040 99 E HN 0.402 nan 8.360 nan 0.000 0.408 100 F N 0.000 119.936 119.950 -0.023 0.000 2.286 100 F HA 0.000 4.527 4.527 0.001 0.000 0.279 100 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 100 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574