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 2oxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAV 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 0.000 177.641 177.584 0.094 0.000 1.274 1 A CA 0.000 52.122 52.037 0.141 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 0.909 121.307 120.400 -0.003 0.000 2.283 2 D HA 0.456 5.096 4.640 0.000 0.000 0.248 2 D C -0.376 175.872 176.300 -0.087 0.000 1.072 2 D CA 0.637 54.624 54.000 -0.021 0.000 0.929 2 D CB 0.859 41.645 40.800 -0.023 0.000 1.182 2 D HN 0.534 nan 8.370 nan 0.000 0.433 3 D N -0.374 119.975 120.400 -0.085 0.000 2.870 3 D HA -0.179 4.461 4.640 0.000 0.000 0.228 3 D C -0.479 175.702 176.300 -0.199 0.000 1.147 3 D CA 0.599 54.526 54.000 -0.122 0.000 0.757 3 D CB -1.003 39.733 40.800 -0.107 0.000 1.091 3 D HN 0.412 nan 8.370 nan 0.000 0.429 4 A N 1.148 123.800 122.820 -0.279 0.000 2.539 4 A HA 0.294 4.614 4.320 0.000 0.000 0.306 4 A C 0.564 177.886 177.584 -0.438 0.000 1.392 4 A CA -0.135 51.608 52.037 -0.489 0.000 1.060 4 A CB 0.311 18.698 19.000 -1.022 0.000 1.134 4 A HN 0.155 nan 8.150 nan 0.000 0.542 5 K N 4.335 124.529 120.400 -0.344 0.000 2.300 5 K HA 0.472 4.792 4.320 0.000 0.000 0.264 5 K C -2.874 173.541 176.600 -0.309 0.000 1.083 5 K CA -1.829 54.303 56.287 -0.257 0.000 0.958 5 K CB 0.638 33.035 32.500 -0.172 0.000 1.318 5 K HN 0.297 nan 8.250 nan 0.000 0.448 6 P HA 0.081 nan 4.420 nan 0.000 0.268 6 P C -1.301 175.901 177.300 -0.163 0.000 1.205 6 P CA -0.211 62.680 63.100 -0.348 0.000 0.771 6 P CB 0.695 32.277 31.700 -0.196 0.000 0.858 7 R N 2.438 122.860 120.500 -0.131 0.000 2.713 7 R HA 0.390 4.730 4.340 0.000 0.000 0.282 7 R C -1.266 174.982 176.300 -0.087 0.000 1.472 7 R CA -0.640 55.407 56.100 -0.088 0.000 1.060 7 R CB 0.919 31.169 30.300 -0.082 0.000 1.237 7 R HN 0.384 nan 8.270 nan 0.000 0.484 8 V N 1.060 120.887 119.914 -0.146 0.000 2.547 8 V HA 0.681 4.801 4.120 0.000 0.000 0.299 8 V C -0.739 175.266 176.094 -0.148 0.000 1.040 8 V CA -0.865 61.285 62.300 -0.251 0.000 0.913 8 V CB 1.867 33.276 31.823 -0.690 0.000 0.992 8 V HN 0.424 nan 8.190 nan 0.000 0.449 9 K N 3.460 123.783 120.400 -0.128 0.000 2.323 9 K HA 0.823 5.143 4.320 0.000 0.000 0.259 9 K C -1.162 175.364 176.600 -0.124 0.000 0.947 9 K CA -0.537 55.697 56.287 -0.089 0.000 0.819 9 K CB 1.811 34.281 32.500 -0.049 0.000 1.109 9 K HN 0.838 nan 8.250 nan 0.000 0.429 10 V N 3.785 123.639 119.914 -0.100 0.000 3.000 10 V HA 0.366 4.486 4.120 0.000 0.000 0.300 10 V C -2.644 173.425 176.094 -0.043 0.000 1.251 10 V CA -2.008 60.212 62.300 -0.133 0.000 0.972 10 V CB 2.446 34.087 31.823 -0.304 0.000 1.065 10 V HN 0.509 nan 8.190 nan 0.000 0.431 11 P HA 0.097 nan 4.420 nan 0.000 0.263 11 P C 0.787 178.127 177.300 0.065 0.000 1.175 11 P CA 0.678 63.794 63.100 0.025 0.000 0.761 11 P CB 0.661 32.382 31.700 0.034 0.000 0.794 12 S N 0.889 116.626 115.700 0.060 0.000 2.453 12 S HA -0.011 4.459 4.470 0.000 0.000 0.231 12 S C 0.768 175.418 174.600 0.083 0.000 1.005 12 S CA 0.696 58.942 58.200 0.077 0.000 0.949 12 S CB -0.438 62.796 63.200 0.056 0.000 0.774 12 S HN 0.596 nan 8.310 nan 0.000 0.510 13 S N -0.219 115.524 115.700 0.072 0.000 2.627 13 S HA 0.899 5.369 4.470 0.000 0.000 0.283 13 S C -0.821 173.820 174.600 0.068 0.000 1.127 13 S CA -0.404 57.836 58.200 0.067 0.000 0.863 13 S CB 1.707 64.935 63.200 0.046 0.000 1.121 13 S HN 1.071 nan 8.310 nan 0.000 0.479 14 A N 0.151 123.009 122.820 0.062 0.000 2.609 14 A HA 0.928 5.248 4.320 0.000 0.000 0.291 14 A C -0.301 177.307 177.584 0.040 0.000 1.096 14 A CA -0.491 51.579 52.037 0.056 0.000 0.684 14 A CB 0.469 19.516 19.000 0.077 0.000 1.282 14 A HN 1.613 nan 8.150 nan 0.000 0.412 15 K N 0.130 120.550 120.400 0.034 0.000 2.107 15 K HA 0.762 5.082 4.320 0.000 0.000 0.251 15 K C 0.455 177.069 176.600 0.023 0.000 1.012 15 K CA -0.056 56.246 56.287 0.025 0.000 0.920 15 K CB 0.335 32.848 32.500 0.022 0.000 1.033 15 K HN 2.338 nan 8.250 nan 0.000 0.478 16 A N 0.406 123.235 122.820 0.015 0.000 2.473 16 A HA 0.511 4.831 4.320 0.000 0.000 0.282 16 A C 1.461 179.052 177.584 0.011 0.000 1.163 16 A CA 0.782 52.825 52.037 0.010 0.000 0.827 16 A CB -1.326 17.677 19.000 0.005 0.000 1.098 16 A HN 2.393 nan 8.150 nan 0.000 0.515 17 G N 1.463 110.271 108.800 0.013 0.000 2.163 17 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 17 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 17 G C 0.122 175.036 174.900 0.025 0.000 0.991 17 G CA 0.208 45.317 45.100 0.015 0.000 0.653 17 G HN 0.924 nan 8.290 nan 0.000 0.518 18 E N 0.710 120.929 120.200 0.032 0.000 2.373 18 E HA 0.441 4.791 4.350 0.000 0.000 0.263 18 E C -0.172 176.460 176.600 0.054 0.000 1.073 18 E CA -0.033 56.391 56.400 0.040 0.000 0.894 18 E CB 0.444 30.169 29.700 0.040 0.000 1.008 18 E HN 0.073 nan 8.360 nan 0.000 0.420 19 T N 3.023 117.609 114.554 0.052 0.000 2.749 19 T HA 0.277 4.627 4.350 0.000 0.000 0.295 19 T C -0.453 174.285 174.700 0.063 0.000 0.936 19 T CA -0.572 61.566 62.100 0.062 0.000 1.060 19 T CB 0.447 69.346 68.868 0.051 0.000 0.904 19 T HN 0.351 nan 8.240 nan 0.000 0.500 20 V N 1.859 121.822 119.914 0.082 0.000 2.628 20 V HA 0.680 4.800 4.120 0.000 0.000 0.306 20 V C 0.215 176.309 176.094 0.001 0.000 1.045 20 V CA -0.884 61.446 62.300 0.051 0.000 0.905 20 V CB 1.711 33.582 31.823 0.081 0.000 0.997 20 V HN 0.699 nan 8.190 nan 0.000 0.436 21 T N 3.858 118.386 114.554 -0.044 0.000 2.780 21 T HA 0.549 4.899 4.350 0.000 0.000 0.294 21 T C -0.116 174.450 174.700 -0.223 0.000 0.949 21 T CA -0.108 61.928 62.100 -0.105 0.000 1.074 21 T CB 1.053 69.885 68.868 -0.059 0.000 0.910 21 T HN 0.708 nan 8.240 nan 0.000 0.501 22 V N 4.986 124.640 119.914 -0.433 0.000 2.435 22 V HA 0.456 4.576 4.120 0.000 0.000 0.290 22 V C 0.010 175.745 176.094 -0.597 0.000 1.030 22 V CA -0.883 61.052 62.300 -0.610 0.000 0.881 22 V CB 1.512 32.761 31.823 -0.957 0.000 0.983 22 V HN 0.743 nan 8.190 nan 0.000 0.445 23 K N 3.600 123.807 120.400 -0.323 0.000 2.507 23 K HA 0.746 5.066 4.320 0.000 0.000 0.253 23 K C -0.607 175.900 176.600 -0.155 0.000 0.969 23 K CA -0.276 55.882 56.287 -0.216 0.000 0.908 23 K CB 2.062 34.555 32.500 -0.011 0.000 1.127 23 K HN 0.802 nan 8.250 nan 0.000 0.437 24 A N 3.801 126.528 122.820 -0.154 0.000 2.287 24 A HA 0.617 4.937 4.320 0.000 0.000 0.317 24 A C -1.229 176.344 177.584 -0.018 0.000 1.220 24 A CA -0.652 51.374 52.037 -0.019 0.000 0.835 24 A CB 0.554 19.677 19.000 0.205 0.000 1.180 24 A HN 0.673 nan 8.150 nan 0.000 0.500 25 L N 2.774 124.045 121.223 0.080 0.000 2.323 25 L HA 0.895 5.235 4.340 0.000 0.000 0.265 25 L C -0.931 175.860 176.870 -0.133 0.000 1.012 25 L CA -0.679 54.185 54.840 0.041 0.000 0.820 25 L CB 1.765 43.882 42.059 0.096 0.000 1.334 25 L HN 0.728 nan 8.230 nan 0.000 0.427 26 I N 0.736 121.137 120.570 -0.281 0.000 2.913 26 I HA 0.393 4.563 4.170 0.000 0.000 0.302 26 I C -0.933 174.987 176.117 -0.328 0.000 1.246 26 I CA -0.363 60.619 61.300 -0.530 0.000 1.010 26 I CB 2.556 39.861 38.000 -1.158 0.000 1.259 26 I HN 0.592 nan 8.210 nan 0.000 0.434 27 S N 5.331 120.845 115.700 -0.310 0.000 2.474 27 S HA 0.416 4.886 4.470 0.000 0.000 0.276 27 S C -0.740 173.769 174.600 -0.152 0.000 1.227 27 S CA -0.102 57.976 58.200 -0.202 0.000 1.050 27 S CB -0.068 63.018 63.200 -0.190 0.000 0.939 27 S HN 0.489 nan 8.310 nan 0.000 0.490 28 H N 1.928 120.891 119.070 -0.179 0.000 3.163 28 H HA 0.134 4.690 4.556 0.000 0.000 0.322 28 H C 0.223 175.511 175.328 -0.067 0.000 1.047 28 H CA -0.453 55.520 56.048 -0.126 0.000 1.418 28 H CB 0.739 30.429 29.762 -0.119 0.000 2.016 28 H HN 0.534 nan 8.280 nan 0.000 0.454 29 K N 3.626 123.957 120.400 -0.114 0.000 2.107 29 K HA -0.132 4.188 4.320 0.000 0.000 0.211 29 K C 0.629 177.299 176.600 0.118 0.000 1.049 29 K CA 1.628 57.905 56.287 -0.016 0.000 0.927 29 K CB -0.040 32.416 32.500 -0.073 0.000 0.714 29 K HN 0.557 nan 8.250 nan 0.000 0.452 30 M N 0.701 120.502 119.600 0.334 0.000 2.399 30 M HA -0.168 4.312 4.480 0.000 0.000 0.191 30 M C -0.565 175.817 176.300 0.135 0.000 0.732 30 M CA 0.441 55.885 55.300 0.240 0.000 0.512 30 M CB -2.251 30.434 32.600 0.141 0.000 1.191 30 M HN 0.128 nan 8.290 nan 0.000 0.894 31 E N 1.279 121.557 120.200 0.130 0.000 2.491 31 E HA 0.140 4.490 4.350 0.000 0.000 0.250 31 E C 1.204 177.850 176.600 0.077 0.000 1.061 31 E CA 0.880 57.328 56.400 0.081 0.000 0.942 31 E CB 0.662 30.404 29.700 0.069 0.000 0.957 31 E HN 0.479 nan 8.360 nan 0.000 0.480 32 S N 3.526 119.261 115.700 0.059 0.000 2.387 32 S HA -0.001 4.469 4.470 0.000 0.000 0.226 32 S C 1.722 176.350 174.600 0.047 0.000 1.026 32 S CA 0.529 58.760 58.200 0.053 0.000 0.972 32 S CB -0.270 62.955 63.200 0.042 0.000 0.814 32 S HN 0.998 nan 8.310 nan 0.000 0.477 33 G N 0.406 109.230 108.800 0.041 0.000 2.176 33 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 33 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 33 G C 0.865 175.781 174.900 0.028 0.000 0.986 33 G CA 0.384 45.504 45.100 0.035 0.000 0.643 33 G HN 0.476 nan 8.290 nan 0.000 0.522 34 Q N -0.455 119.361 119.800 0.027 0.000 2.339 34 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 34 Q C 1.516 177.527 176.000 0.018 0.000 0.925 34 Q CA 0.064 55.880 55.803 0.022 0.000 0.898 34 Q CB 0.471 29.223 28.738 0.022 0.000 1.013 34 Q HN 0.608 nan 8.270 nan 0.000 0.504 35 R N 1.501 122.012 120.500 0.019 0.000 2.539 35 R HA 0.205 4.545 4.340 0.000 0.000 0.275 35 R C -0.529 175.779 176.300 0.013 0.000 1.077 35 R CA 0.157 56.267 56.100 0.015 0.000 1.097 35 R CB 0.638 30.948 30.300 0.015 0.000 1.018 35 R HN -0.119 nan 8.270 nan 0.000 0.483 36 K N 1.516 121.922 120.400 0.010 0.000 2.208 36 K HA 0.147 4.467 4.320 0.000 0.000 0.247 36 K C -0.399 176.205 176.600 0.007 0.000 0.953 36 K CA -0.839 55.453 56.287 0.009 0.000 0.837 36 K CB 1.382 33.886 32.500 0.008 0.000 1.131 36 K HN 0.617 nan 8.250 nan 0.000 0.431 37 D N 0.659 121.063 120.400 0.006 0.000 2.252 37 D HA 0.091 4.731 4.640 0.000 0.000 0.289 37 D C 0.870 177.171 176.300 0.003 0.000 1.161 37 D CA -0.190 53.812 54.000 0.004 0.000 1.060 37 D CB -0.228 40.574 40.800 0.004 0.000 1.143 37 D HN 0.364 nan 8.370 nan 0.000 0.519 38 A N -0.992 121.829 122.820 0.002 0.000 1.984 38 A HA 0.028 4.348 4.320 0.000 0.000 0.214 38 A C 1.459 179.044 177.584 0.002 0.000 1.173 38 A CA 1.000 53.038 52.037 0.001 0.000 0.673 38 A CB -0.677 18.323 19.000 0.000 0.000 0.830 38 A HN 0.457 nan 8.150 nan 0.000 0.453 39 D N -0.899 119.503 120.400 0.003 0.000 2.363 39 D HA 0.291 4.931 4.640 0.000 0.000 0.220 39 D C 1.306 177.609 176.300 0.004 0.000 0.994 39 D CA 1.183 55.185 54.000 0.003 0.000 0.890 39 D CB 0.062 40.864 40.800 0.004 0.000 0.906 39 D HN 0.569 nan 8.370 nan 0.000 0.530 40 G N 0.176 108.979 108.800 0.004 0.000 2.157 40 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 40 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 40 G C 0.433 175.337 174.900 0.006 0.000 0.979 40 G CA -0.255 44.848 45.100 0.005 0.000 0.650 40 G HN 0.161 nan 8.290 nan 0.000 0.529 41 K N 0.341 120.745 120.400 0.007 0.000 2.326 41 K HA 0.400 4.720 4.320 0.000 0.000 0.275 41 K C 0.778 177.384 176.600 0.010 0.000 1.018 41 K CA -0.500 55.792 56.287 0.008 0.000 0.962 41 K CB 0.465 32.970 32.500 0.008 0.000 0.953 41 K HN 0.268 nan 8.250 nan 0.000 0.475 42 L N 5.991 127.221 121.223 0.011 0.000 2.342 42 L HA 0.185 4.525 4.340 0.000 0.000 0.285 42 L C 0.281 177.161 176.870 0.016 0.000 1.095 42 L CA -0.372 54.476 54.840 0.014 0.000 0.843 42 L CB 0.128 42.196 42.059 0.014 0.000 1.201 42 L HN 0.447 nan 8.230 nan 0.000 0.445 43 I N 6.354 126.934 120.570 0.016 0.000 2.598 43 I HA 0.066 4.236 4.170 0.000 0.000 0.284 43 I C -1.767 174.365 176.117 0.025 0.000 1.140 43 I CA -1.531 59.780 61.300 0.019 0.000 1.420 43 I CB 0.129 38.139 38.000 0.018 0.000 1.387 43 I HN 0.361 nan 8.210 nan 0.000 0.553 44 P HA 0.038 nan 4.420 nan 0.000 0.269 44 P C -0.444 176.881 177.300 0.043 0.000 1.215 44 P CA -0.527 62.593 63.100 0.033 0.000 0.780 44 P CB 0.438 32.157 31.700 0.033 0.000 0.898 45 R N 1.618 122.146 120.500 0.047 0.000 2.538 45 R HA 0.198 4.538 4.340 0.000 0.000 0.282 45 R C -0.532 175.814 176.300 0.076 0.000 1.009 45 R CA 0.607 56.742 56.100 0.059 0.000 1.063 45 R CB -0.232 30.101 30.300 0.054 0.000 0.945 45 R HN 0.358 nan 8.270 nan 0.000 0.414 46 S N 6.391 122.152 115.700 0.102 0.000 2.356 46 S HA 0.290 4.760 4.470 0.000 0.000 0.171 46 S C -0.578 174.156 174.600 0.224 0.000 1.399 46 S CA -0.844 57.443 58.200 0.145 0.000 1.225 46 S CB -0.038 63.242 63.200 0.134 0.000 1.271 46 S HN 0.610 nan 8.310 nan 0.000 0.427 47 I N -0.026 120.637 120.570 0.154 0.000 2.910 47 I HA 0.690 4.860 4.170 0.000 0.000 0.310 47 I C -0.408 175.686 176.117 -0.038 0.000 1.043 47 I CA -1.389 59.955 61.300 0.073 0.000 1.053 47 I CB 1.295 39.338 38.000 0.072 0.000 1.242 47 I HN 0.247 nan 8.210 nan 0.000 0.452 48 I N 3.206 123.631 120.570 -0.242 0.000 2.533 48 I HA 0.055 4.225 4.170 0.000 0.000 0.284 48 I C 0.287 176.481 176.117 0.128 0.000 1.109 48 I CA 0.263 61.557 61.300 -0.009 0.000 1.412 48 I CB 0.437 38.455 38.000 0.030 0.000 1.396 48 I HN 0.799 nan 8.210 nan 0.000 0.543 49 N N 6.056 124.861 118.700 0.176 0.000 2.200 49 N HA 0.188 4.928 4.740 0.000 0.000 0.224 49 N C -0.019 175.576 175.510 0.142 0.000 1.179 49 N CA -0.597 52.536 53.050 0.139 0.000 0.877 49 N CB 0.648 39.191 38.487 0.094 0.000 1.072 49 N HN 0.562 nan 8.380 nan 0.000 0.519 50 R N -0.357 120.284 120.500 0.235 0.000 2.633 50 R HA 0.320 4.660 4.340 0.000 0.000 0.255 50 R C -2.316 174.192 176.300 0.346 0.000 1.106 50 R CA -0.687 55.537 56.100 0.206 0.000 0.959 50 R CB 0.662 31.018 30.300 0.094 0.000 1.259 50 R HN 0.045 nan 8.270 nan 0.000 0.453 51 F N 3.078 123.000 119.950 -0.048 0.000 2.540 51 F HA 0.617 5.144 4.527 -0.001 0.000 0.317 51 F C -1.060 174.582 175.800 -0.263 0.000 1.104 51 F CA -0.252 57.620 58.000 -0.214 0.000 0.913 51 F CB 2.230 41.002 39.000 -0.380 0.000 1.170 51 F HN 0.513 nan 8.300 nan 0.000 0.450 52 T N 2.743 116.681 114.554 -1.027 0.000 2.893 52 T HA 0.566 4.916 4.350 0.000 0.000 0.293 52 T C -1.469 172.543 174.700 -1.146 0.000 1.027 52 T CA -0.773 60.791 62.100 -0.894 0.000 0.988 52 T CB 0.984 69.622 68.868 -0.383 0.000 1.043 52 T HN 0.882 nan 8.240 nan 0.000 0.461 53 C N 3.316 122.091 119.300 -0.875 0.000 2.340 53 C HA 0.678 5.138 4.460 0.000 0.000 0.323 53 C C -0.394 174.376 174.990 -0.367 0.000 1.260 53 C CA -0.286 58.367 59.018 -0.610 0.000 1.464 53 C CB -0.249 27.301 27.740 -0.316 0.000 2.156 53 C HN 1.052 nan 8.230 nan 0.000 0.476 54 E N 3.309 123.315 120.200 -0.322 0.000 2.191 54 E HA 0.554 4.904 4.350 0.000 0.000 0.274 54 E C -1.195 175.264 176.600 -0.235 0.000 0.948 54 E CA -0.610 55.652 56.400 -0.229 0.000 0.802 54 E CB 2.004 31.582 29.700 -0.204 0.000 1.137 54 E HN 0.573 nan 8.360 nan 0.000 0.397 55 L N 3.789 124.856 121.223 -0.260 0.000 2.298 55 L HA 0.386 4.726 4.340 0.000 0.000 0.284 55 L C -0.752 175.927 176.870 -0.319 0.000 1.013 55 L CA -0.321 54.233 54.840 -0.476 0.000 0.824 55 L CB 0.507 42.183 42.059 -0.637 0.000 1.221 55 L HN 0.486 nan 8.230 nan 0.000 0.418 56 N N 4.186 122.712 118.700 -0.290 0.000 2.735 56 N HA -0.208 4.532 4.740 0.000 0.000 0.248 56 N C 0.940 176.367 175.510 -0.138 0.000 1.083 56 N CA 1.272 54.211 53.050 -0.186 0.000 0.703 56 N CB -1.450 36.934 38.487 -0.172 0.000 1.005 56 N HN 1.262 nan 8.380 nan 0.000 0.550 57 G N -2.841 105.877 108.800 -0.137 0.000 2.184 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 57 G C -0.034 174.801 174.900 -0.109 0.000 0.975 57 G CA 0.416 45.451 45.100 -0.109 0.000 0.642 57 G HN 0.563 nan 8.290 nan 0.000 0.536 58 V N 1.413 121.252 119.914 -0.125 0.000 2.417 58 V HA 0.400 4.520 4.120 0.000 0.000 0.291 58 V C 0.690 176.709 176.094 -0.125 0.000 1.024 58 V CA -1.128 61.105 62.300 -0.111 0.000 0.861 58 V CB 1.742 33.507 31.823 -0.098 0.000 0.985 58 V HN 0.428 nan 8.190 nan 0.000 0.436 59 N N 3.193 121.819 118.700 -0.122 0.000 2.447 59 N HA 0.068 4.808 4.740 0.000 0.000 0.263 59 N C 0.540 175.973 175.510 -0.128 0.000 1.226 59 N CA 0.019 52.981 53.050 -0.147 0.000 0.906 59 N CB 1.698 40.095 38.487 -0.150 0.000 1.060 59 N HN 0.445 nan 8.380 nan 0.000 0.468 60 V N 3.898 123.726 119.914 -0.144 0.000 2.581 60 V HA 0.123 4.243 4.120 0.000 0.000 0.240 60 V C 0.480 176.445 176.094 -0.215 0.000 1.054 60 V CA 0.551 62.800 62.300 -0.085 0.000 1.076 60 V CB 0.438 32.312 31.823 0.084 0.000 0.748 60 V HN 0.517 nan 8.190 nan 0.000 0.474 61 V N 0.306 119.975 119.914 -0.408 0.000 2.851 61 V HA 0.540 4.660 4.120 0.000 0.000 0.307 61 V C -2.213 173.587 176.094 -0.490 0.000 1.129 61 V CA -0.556 61.432 62.300 -0.521 0.000 0.932 61 V CB 2.299 33.556 31.823 -0.944 0.000 1.024 61 V HN 0.433 nan 8.190 nan 0.000 0.426 62 D N 4.021 124.206 120.400 -0.359 0.000 2.620 62 D HA 0.506 5.146 4.640 0.000 0.000 0.252 62 D C -1.277 174.868 176.300 -0.258 0.000 1.207 62 D CA -0.072 53.740 54.000 -0.313 0.000 0.884 62 D CB 2.075 42.738 40.800 -0.228 0.000 1.262 62 D HN 0.276 nan 8.370 nan 0.000 0.552 63 V N 2.607 122.358 119.914 -0.271 0.000 2.384 63 V HA 0.707 4.827 4.120 0.000 0.000 0.287 63 V C 0.568 176.577 176.094 -0.142 0.000 1.020 63 V CA -1.065 61.088 62.300 -0.244 0.000 0.850 63 V CB 1.154 32.689 31.823 -0.479 0.000 0.987 63 V HN 0.717 nan 8.190 nan 0.000 0.436 64 A N 6.613 129.380 122.820 -0.089 0.000 2.362 64 A HA 0.787 5.107 4.320 0.000 0.000 0.276 64 A C -0.399 177.193 177.584 0.012 0.000 1.153 64 A CA -0.202 51.814 52.037 -0.035 0.000 0.813 64 A CB 0.050 19.029 19.000 -0.035 0.000 1.081 64 A HN 0.796 nan 8.150 nan 0.000 0.507 65 I N 2.555 123.162 120.570 0.060 0.000 2.433 65 I HA 0.330 4.500 4.170 0.000 0.000 0.292 65 I C -0.652 175.529 176.117 0.106 0.000 1.001 65 I CA -0.545 60.831 61.300 0.128 0.000 1.119 65 I CB 1.947 40.078 38.000 0.219 0.000 1.289 65 I HN 0.605 nan 8.210 nan 0.000 0.438 66 D N 6.515 126.978 120.400 0.106 0.000 2.374 66 D HA 0.297 4.937 4.640 0.000 0.000 0.239 66 D C -1.986 174.366 176.300 0.087 0.000 0.991 66 D CA -1.410 52.638 54.000 0.080 0.000 0.960 66 D CB 2.006 42.844 40.800 0.063 0.000 1.284 66 D HN 0.177 nan 8.370 nan 0.000 0.512 67 P HA -0.048 nan 4.420 nan 0.000 0.226 67 P C 0.776 178.114 177.300 0.064 0.000 1.146 67 P CA 0.715 63.857 63.100 0.069 0.000 0.773 67 P CB 0.178 31.913 31.700 0.058 0.000 0.772 68 A N -0.920 121.938 122.820 0.063 0.000 2.167 68 A HA 0.031 4.351 4.320 0.000 0.000 0.214 68 A C 1.012 178.634 177.584 0.064 0.000 1.151 68 A CA 0.287 52.358 52.037 0.056 0.000 0.735 68 A CB -0.833 18.198 19.000 0.051 0.000 0.802 68 A HN 0.024 nan 8.150 nan 0.000 0.467 69 V N 1.797 121.763 119.914 0.086 0.000 2.655 69 V HA 0.191 4.311 4.120 0.000 0.000 0.300 69 V C 1.133 177.257 176.094 0.050 0.000 1.044 69 V CA 0.310 62.662 62.300 0.086 0.000 1.095 69 V CB 0.962 32.880 31.823 0.157 0.000 0.952 69 V HN 0.576 nan 8.190 nan 0.000 0.485 70 S N 3.920 119.628 115.700 0.015 0.000 2.603 70 S HA 0.175 4.645 4.470 0.000 0.000 0.268 70 S C 0.323 174.922 174.600 -0.001 0.000 1.317 70 S CA -0.488 57.714 58.200 0.003 0.000 1.012 70 S CB 0.726 63.917 63.200 -0.016 0.000 0.926 70 S HN 0.809 nan 8.310 nan 0.000 0.539 71 T N 4.085 118.643 114.554 0.006 0.000 2.903 71 T HA 0.008 4.358 4.350 0.000 0.000 0.299 71 T C -0.010 174.678 174.700 -0.020 0.000 1.041 71 T CA 0.983 63.088 62.100 0.009 0.000 1.138 71 T CB -0.728 68.137 68.868 -0.005 0.000 1.040 71 T HN 0.811 nan 8.240 nan 0.000 0.524 72 N N 1.138 119.830 118.700 -0.013 0.000 2.608 72 N HA -0.111 4.629 4.740 0.000 0.000 0.273 72 N C -2.700 172.764 175.510 -0.077 0.000 1.133 72 N CA 0.038 53.055 53.050 -0.055 0.000 0.726 72 N CB -0.956 37.485 38.487 -0.076 0.000 0.890 72 N HN 0.439 nan 8.380 nan 0.000 0.548 73 P HA 0.015 nan 4.420 nan 0.000 0.265 73 P C -0.556 176.564 177.300 -0.300 0.000 1.193 73 P CA 0.305 63.286 63.100 -0.198 0.000 0.765 73 P CB 0.422 32.086 31.700 -0.060 0.000 0.823 74 Y N 3.778 123.676 120.300 -0.671 0.000 2.361 74 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 74 Y C -1.548 173.863 175.900 -0.815 0.000 0.965 74 Y CA -1.035 56.743 58.100 -0.537 0.000 1.091 74 Y CB 1.236 39.523 38.460 -0.288 0.000 1.182 74 Y HN 0.182 nan 8.280 nan 0.000 0.450 75 F N 4.549 124.088 119.950 -0.685 0.000 2.547 75 F HA 0.425 4.952 4.527 -0.000 0.000 0.316 75 F C -0.383 175.137 175.800 -0.467 0.000 1.121 75 F CA -0.820 56.937 58.000 -0.406 0.000 0.911 75 F CB 2.058 40.986 39.000 -0.120 0.000 1.179 75 F HN 0.467 nan 8.300 nan 0.000 0.443 76 E N 4.185 124.351 120.200 -0.056 0.000 2.222 76 E HA 0.711 5.061 4.350 0.000 0.000 0.267 76 E C -1.543 175.203 176.600 0.244 0.000 0.884 76 E CA -0.589 55.781 56.400 -0.049 0.000 0.764 76 E CB 2.098 31.788 29.700 -0.017 0.000 1.169 76 E HN 0.513 nan 8.360 nan 0.000 0.413 77 F N 0.241 120.227 119.950 0.060 0.000 2.926 77 F HA 0.501 5.029 4.527 0.001 0.000 0.321 77 F C -1.806 174.033 175.800 0.065 0.000 1.168 77 F CA -1.142 56.902 58.000 0.073 0.000 0.890 77 F CB 1.097 40.151 39.000 0.091 0.000 1.357 77 F HN 0.125 nan 8.300 nan 0.000 0.468 78 D N 1.228 121.807 120.400 0.297 0.000 2.757 78 D HA 0.584 5.224 4.640 0.000 0.000 0.249 78 D C -1.162 175.282 176.300 0.241 0.000 1.168 78 D CA -0.259 53.837 54.000 0.161 0.000 0.870 78 D CB 2.215 43.081 40.800 0.111 0.000 1.411 78 D HN 0.941 nan 8.370 nan 0.000 0.525 79 A N 2.006 124.958 122.820 0.221 0.000 2.337 79 A HA 0.491 4.811 4.320 0.000 0.000 0.329 79 A C -0.141 177.546 177.584 0.172 0.000 1.146 79 A CA -0.809 51.379 52.037 0.252 0.000 0.800 79 A CB 1.474 20.738 19.000 0.439 0.000 1.220 79 A HN 0.408 nan 8.150 nan 0.000 0.472 80 K N 2.135 122.604 120.400 0.115 0.000 2.285 80 K HA 0.458 4.778 4.320 0.000 0.000 0.286 80 K C -1.247 175.382 176.600 0.049 0.000 1.072 80 K CA -0.236 56.094 56.287 0.071 0.000 0.913 80 K CB 0.566 33.091 32.500 0.041 0.000 1.067 80 K HN 0.380 nan 8.250 nan 0.000 0.479 81 V N 5.505 125.453 119.914 0.057 0.000 2.288 81 V HA 0.043 4.163 4.120 0.000 0.000 0.266 81 V C 0.200 176.294 176.094 0.000 0.000 1.048 81 V CA -0.380 61.933 62.300 0.022 0.000 0.842 81 V CB 0.837 32.709 31.823 0.081 0.000 1.064 81 V HN 0.850 nan 8.190 nan 0.000 0.472 82 D N 3.177 123.561 120.400 -0.027 0.000 2.289 82 D HA 0.314 4.954 4.640 0.000 0.000 0.207 82 D C 0.764 177.048 176.300 -0.026 0.000 0.966 82 D CA 1.148 55.134 54.000 -0.022 0.000 0.868 82 D CB 0.787 41.570 40.800 -0.029 0.000 0.943 82 D HN 0.683 nan 8.370 nan 0.000 0.514 83 A N -0.602 122.193 122.820 -0.041 0.000 2.612 83 A HA 0.696 5.016 4.320 0.000 0.000 0.293 83 A C -0.938 176.618 177.584 -0.048 0.000 1.075 83 A CA -0.328 51.687 52.037 -0.037 0.000 0.680 83 A CB 0.845 19.820 19.000 -0.041 0.000 1.279 83 A HN 0.037 nan 8.150 nan 0.000 0.411 84 A N -0.214 122.588 122.820 -0.030 0.000 2.561 84 A HA 0.572 4.892 4.320 0.000 0.000 0.234 84 A C 1.020 178.573 177.584 -0.052 0.000 1.055 84 A CA 1.394 53.416 52.037 -0.026 0.000 0.756 84 A CB -0.326 18.669 19.000 -0.009 0.000 0.986 84 A HN 2.769 nan 8.150 nan 0.000 0.505 85 G N 0.891 109.658 108.800 -0.056 0.000 2.452 85 G HA2 0.502 4.462 3.960 0.000 0.000 0.224 85 G HA3 0.502 4.462 3.960 0.000 0.000 0.224 85 G C -1.116 173.738 174.900 -0.077 0.000 1.208 85 G CA -0.020 45.032 45.100 -0.079 0.000 0.946 85 G HN 1.379 nan 8.290 nan 0.000 0.481 86 E N -0.751 119.372 120.200 -0.128 0.000 2.292 86 E HA 0.672 5.022 4.350 0.000 0.000 0.272 86 E C -1.594 174.886 176.600 -0.199 0.000 0.881 86 E CA -0.944 55.414 56.400 -0.070 0.000 0.754 86 E CB 2.155 31.862 29.700 0.012 0.000 1.201 86 E HN 0.254 nan 8.360 nan 0.000 0.425 87 F N 1.846 121.767 119.950 -0.048 0.000 2.443 87 F HA 0.288 4.815 4.527 -0.000 0.000 0.353 87 F C 0.752 176.399 175.800 -0.255 0.000 1.101 87 F CA -0.076 57.794 58.000 -0.216 0.000 1.226 87 F CB 1.131 39.995 39.000 -0.226 0.000 1.140 87 F HN 0.340 nan 8.300 nan 0.000 0.557 88 K N 4.459 124.711 120.400 -0.246 0.000 2.450 88 K HA 0.446 4.766 4.320 0.000 0.000 0.257 88 K C -1.710 174.655 176.600 -0.391 0.000 0.953 88 K CA -0.510 55.666 56.287 -0.184 0.000 0.844 88 K CB 0.745 33.177 32.500 -0.113 0.000 1.103 88 K HN 0.396 nan 8.250 nan 0.000 0.429 89 F N 1.516 121.446 119.950 -0.033 0.000 2.436 89 F HA 0.391 4.918 4.527 -0.000 0.000 0.340 89 F C 0.255 175.871 175.800 -0.308 0.000 1.113 89 F CA -0.571 57.274 58.000 -0.257 0.000 1.022 89 F CB 2.238 41.146 39.000 -0.153 0.000 1.128 89 F HN 0.231 nan 8.300 nan 0.000 0.466 90 T N 2.648 116.972 114.554 -0.382 0.000 2.921 90 T HA 0.323 4.673 4.350 0.000 0.000 0.297 90 T C -1.370 173.205 174.700 -0.209 0.000 1.013 90 T CA -0.749 61.218 62.100 -0.221 0.000 0.990 90 T CB 1.053 69.758 68.868 -0.270 0.000 1.023 90 T HN 0.433 nan 8.240 nan 0.000 0.447 91 W N 2.639 123.999 121.300 0.100 0.000 2.587 91 W HA 0.456 5.116 4.660 -0.000 0.000 0.324 91 W C -1.278 175.205 176.519 -0.060 0.000 1.040 91 W CA -0.929 56.558 57.345 0.237 0.000 1.222 91 W CB 1.339 31.057 29.460 0.430 0.000 1.381 91 W HN 0.623 nan 8.180 nan 0.000 0.483 92 Y N 1.660 122.151 120.300 0.319 0.000 2.331 92 Y HA 0.151 4.702 4.550 0.001 0.000 0.338 92 Y C 0.548 176.536 175.900 0.147 0.000 0.992 92 Y CA -0.329 57.858 58.100 0.146 0.000 1.121 92 Y CB 0.954 39.459 38.460 0.075 0.000 1.184 92 Y HN 0.194 nan 8.280 nan 0.000 0.469 93 D N 2.241 122.764 120.400 0.206 0.000 2.210 93 D HA 0.046 4.686 4.640 0.000 0.000 0.249 93 D C 0.329 176.723 176.300 0.155 0.000 1.062 93 D CA -0.140 53.976 54.000 0.194 0.000 0.891 93 D CB 1.465 42.395 40.800 0.217 0.000 1.186 93 D HN 0.657 nan 8.370 nan 0.000 0.432 94 D N 1.237 121.721 120.400 0.141 0.000 2.170 94 D HA -0.233 4.407 4.640 0.000 0.000 0.193 94 D C 1.184 177.544 176.300 0.101 0.000 1.004 94 D CA 1.258 55.325 54.000 0.111 0.000 0.860 94 D CB -0.014 40.851 40.800 0.109 0.000 0.931 94 D HN 0.608 nan 8.370 nan 0.000 0.448 95 D N -1.214 119.258 120.400 0.120 0.000 2.352 95 D HA 0.076 4.716 4.640 0.000 0.000 0.232 95 D C 1.503 177.844 176.300 0.068 0.000 1.055 95 D CA 1.007 55.064 54.000 0.095 0.000 0.891 95 D CB -0.046 40.822 40.800 0.113 0.000 0.897 95 D HN 0.293 nan 8.370 nan 0.000 0.529 96 G N -0.661 108.177 108.800 0.064 0.000 2.258 96 G HA2 -0.270 3.691 3.960 0.000 0.000 0.233 96 G HA3 -0.270 3.691 3.960 0.000 0.000 0.233 96 G C 0.475 175.377 174.900 0.004 0.000 1.006 96 G CA 0.125 45.250 45.100 0.042 0.000 0.620 96 G HN 0.431 nan 8.290 nan 0.000 0.511 97 S N -0.007 115.672 115.700 -0.035 0.000 2.558 97 S HA 0.457 4.927 4.470 0.000 0.000 0.288 97 S C 0.297 174.657 174.600 -0.400 0.000 1.318 97 S CA 0.365 58.433 58.200 -0.221 0.000 1.056 97 S CB 1.856 64.901 63.200 -0.258 0.000 0.853 97 S HN 0.914 nan 8.310 nan 0.000 0.505 98 V N 3.855 123.456 119.914 -0.522 0.000 2.588 98 V HA 0.445 4.565 4.120 0.000 0.000 0.304 98 V C -1.403 174.341 176.094 -0.584 0.000 1.042 98 V CA -0.755 61.241 62.300 -0.506 0.000 0.877 98 V CB 1.190 32.850 31.823 -0.271 0.000 0.996 98 V HN 0.795 nan 8.190 nan 0.000 0.425 99 Y N 1.911 122.270 120.300 0.097 0.000 2.393 99 Y HA 0.729 5.279 4.550 -0.000 0.000 0.341 99 Y C 0.114 176.209 175.900 0.325 0.000 0.988 99 Y CA -0.847 57.374 58.100 0.200 0.000 1.078 99 Y CB 1.670 40.238 38.460 0.181 0.000 1.203 99 Y HN 0.588 nan 8.280 nan 0.000 0.453 100 E N 1.946 122.391 120.200 0.408 0.000 2.292 100 E HA 0.361 4.711 4.350 0.000 0.000 0.272 100 E C -2.052 174.775 176.600 0.378 0.000 0.881 100 E CA -0.641 55.955 56.400 0.326 0.000 0.754 100 E CB 2.212 32.003 29.700 0.151 0.000 1.201 100 E HN 0.734 nan 8.360 nan 0.000 0.425 101 D N 1.975 122.642 120.400 0.445 0.000 2.756 101 D HA 0.505 5.145 4.640 0.000 0.000 0.226 101 D C -1.780 174.807 176.300 0.478 0.000 1.186 101 D CA -0.482 53.784 54.000 0.443 0.000 0.845 101 D CB 2.229 43.345 40.800 0.526 0.000 1.610 101 D HN 0.168 nan 8.370 nan 0.000 0.465 102 V N 2.804 122.942 119.914 0.373 0.000 2.789 102 V HA 0.541 4.661 4.120 0.000 0.000 0.311 102 V C -0.731 175.566 176.094 0.338 0.000 1.073 102 V CA -0.662 61.842 62.300 0.340 0.000 0.921 102 V CB 2.224 34.165 31.823 0.196 0.000 1.009 102 V HN 0.460 nan 8.190 nan 0.000 0.426 103 K N 5.396 126.033 120.400 0.396 0.000 2.541 103 K HA 0.482 4.802 4.320 0.000 0.000 0.250 103 K C -2.846 173.936 176.600 0.302 0.000 0.950 103 K CA -1.653 54.835 56.287 0.335 0.000 0.805 103 K CB 2.886 35.615 32.500 0.382 0.000 1.166 103 K HN 0.382 nan 8.250 nan 0.000 0.430 104 P HA 0.192 nan 4.420 nan 0.000 0.275 104 P C -0.735 176.675 177.300 0.183 0.000 1.228 104 P CA -0.312 62.876 63.100 0.148 0.000 0.786 104 P CB 1.050 32.809 31.700 0.098 0.000 0.927 105 I N 1.433 122.088 120.570 0.143 0.000 2.447 105 I HA 0.519 4.689 4.170 0.000 0.000 0.287 105 I C -0.568 175.593 176.117 0.073 0.000 1.023 105 I CA -0.944 60.446 61.300 0.149 0.000 1.083 105 I CB 1.608 39.750 38.000 0.236 0.000 1.245 105 I HN 0.346 nan 8.210 nan 0.000 0.434 106 A N 6.873 129.735 122.820 0.070 0.000 2.331 106 A HA 0.705 5.025 4.320 0.000 0.000 0.283 106 A C -0.547 177.060 177.584 0.038 0.000 1.142 106 A CA -0.282 51.781 52.037 0.044 0.000 0.812 106 A CB 0.820 19.844 19.000 0.040 0.000 1.074 106 A HN 0.543 nan 8.150 nan 0.000 0.497 107 V N 0.000 119.928 119.914 0.023 0.000 2.409 107 V HA 0.000 4.120 4.120 0.000 0.000 0.244 107 V CA 0.000 62.311 62.300 0.019 0.000 1.235 107 V CB 0.000 31.829 31.823 0.009 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556