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 2oxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.130 52.037 0.155 0.000 0.836 1 A CB 0.000 19.064 19.000 0.106 0.000 0.831 2 D N 1.559 121.954 120.400 -0.008 0.000 2.372 2 D HA 0.406 5.046 4.640 0.000 0.000 0.243 2 D C -0.283 175.949 176.300 -0.113 0.000 1.121 2 D CA 1.091 55.066 54.000 -0.042 0.000 0.898 2 D CB 0.484 41.259 40.800 -0.041 0.000 1.202 2 D HN 0.512 nan 8.370 nan 0.000 0.428 3 D N -0.126 120.206 120.400 -0.113 0.000 2.800 3 D HA -0.174 4.466 4.640 0.000 0.000 0.232 3 D C -0.468 175.695 176.300 -0.229 0.000 1.137 3 D CA 0.730 54.644 54.000 -0.143 0.000 0.718 3 D CB -1.313 39.416 40.800 -0.118 0.000 1.084 3 D HN 0.437 nan 8.370 nan 0.000 0.432 4 A N 0.912 123.528 122.820 -0.339 0.000 2.922 4 A HA 0.276 4.596 4.320 0.000 0.000 0.298 4 A C 0.569 177.855 177.584 -0.498 0.000 1.588 4 A CA -0.222 51.475 52.037 -0.567 0.000 1.288 4 A CB 0.217 18.472 19.000 -1.243 0.000 1.130 4 A HN 0.089 nan 8.150 nan 0.000 0.557 5 K N 2.949 123.142 120.400 -0.346 0.000 2.267 5 K HA 0.374 4.694 4.320 0.000 0.000 0.282 5 K C -2.792 173.617 176.600 -0.320 0.000 1.078 5 K CA -1.667 54.462 56.287 -0.264 0.000 0.903 5 K CB 1.155 33.551 32.500 -0.174 0.000 1.111 5 K HN 0.331 nan 8.250 nan 0.000 0.475 6 P HA 0.154 nan 4.420 nan 0.000 0.275 6 P C -1.069 176.127 177.300 -0.173 0.000 1.228 6 P CA -0.480 62.395 63.100 -0.374 0.000 0.786 6 P CB 0.716 32.248 31.700 -0.280 0.000 0.927 7 R N 1.703 122.124 120.500 -0.132 0.000 2.514 7 R HA 0.542 4.882 4.340 0.000 0.000 0.296 7 R C -1.779 174.474 176.300 -0.078 0.000 1.012 7 R CA -0.613 55.439 56.100 -0.080 0.000 0.897 7 R CB 1.179 31.439 30.300 -0.068 0.000 1.184 7 R HN 0.229 nan 8.270 nan 0.000 0.440 8 V N 3.889 123.733 119.914 -0.116 0.000 2.715 8 V HA 0.517 4.637 4.120 0.000 0.000 0.310 8 V C -0.503 175.515 176.094 -0.127 0.000 1.054 8 V CA -0.869 61.304 62.300 -0.211 0.000 0.928 8 V CB 2.232 33.769 31.823 -0.477 0.000 1.007 8 V HN 0.674 nan 8.190 nan 0.000 0.437 9 K N 2.310 122.633 120.400 -0.127 0.000 2.463 9 K HA 0.791 5.111 4.320 0.000 0.000 0.255 9 K C -1.758 174.774 176.600 -0.114 0.000 0.942 9 K CA -0.469 55.769 56.287 -0.083 0.000 0.814 9 K CB 2.313 34.783 32.500 -0.049 0.000 1.122 9 K HN 0.427 nan 8.250 nan 0.000 0.425 10 V N 4.230 124.094 119.914 -0.085 0.000 3.000 10 V HA 0.394 4.514 4.120 0.000 0.000 0.300 10 V C -2.671 173.411 176.094 -0.020 0.000 1.251 10 V CA -1.888 60.346 62.300 -0.109 0.000 0.972 10 V CB 2.186 33.857 31.823 -0.253 0.000 1.065 10 V HN 0.564 nan 8.190 nan 0.000 0.431 11 P HA 0.171 nan 4.420 nan 0.000 0.265 11 P C 0.662 178.015 177.300 0.088 0.000 1.187 11 P CA 0.435 63.561 63.100 0.043 0.000 0.766 11 P CB 0.716 32.445 31.700 0.049 0.000 0.820 12 S N 0.235 115.981 115.700 0.077 0.000 2.522 12 S HA 0.078 4.548 4.470 0.000 0.000 0.227 12 S C 0.642 175.297 174.600 0.093 0.000 0.986 12 S CA 0.394 58.650 58.200 0.094 0.000 0.929 12 S CB -0.456 62.785 63.200 0.069 0.000 0.769 12 S HN 0.591 nan 8.310 nan 0.000 0.529 13 S N -0.399 115.350 115.700 0.081 0.000 2.607 13 S HA 0.884 5.354 4.470 0.000 0.000 0.273 13 S C -0.917 173.726 174.600 0.070 0.000 1.148 13 S CA -0.424 57.818 58.200 0.070 0.000 0.833 13 S CB 1.532 64.762 63.200 0.049 0.000 1.130 13 S HN 1.096 nan 8.310 nan 0.000 0.470 14 A N 0.156 123.013 122.820 0.061 0.000 2.606 14 A HA 0.917 5.237 4.320 0.000 0.000 0.293 14 A C -0.369 177.239 177.584 0.039 0.000 1.082 14 A CA -0.493 51.578 52.037 0.056 0.000 0.685 14 A CB 0.636 19.681 19.000 0.075 0.000 1.284 14 A HN 1.690 nan 8.150 nan 0.000 0.408 15 K N 0.421 120.841 120.400 0.033 0.000 2.237 15 K HA 0.736 5.056 4.320 0.000 0.000 0.270 15 K C 0.511 177.125 176.600 0.023 0.000 1.015 15 K CA 0.029 56.331 56.287 0.025 0.000 0.949 15 K CB 0.378 32.891 32.500 0.022 0.000 0.976 15 K HN 2.380 nan 8.250 nan 0.000 0.472 16 A N 0.546 123.375 122.820 0.015 0.000 2.566 16 A HA 0.476 4.796 4.320 0.000 0.000 0.245 16 A C 1.724 179.316 177.584 0.013 0.000 1.056 16 A CA 1.077 53.120 52.037 0.011 0.000 0.757 16 A CB -1.057 17.946 19.000 0.005 0.000 0.979 16 A HN 2.484 nan 8.150 nan 0.000 0.508 17 G N 1.236 110.044 108.800 0.014 0.000 2.175 17 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 17 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 17 G C 0.222 175.139 174.900 0.027 0.000 0.982 17 G CA 0.449 45.559 45.100 0.017 0.000 0.641 17 G HN 1.092 nan 8.290 nan 0.000 0.527 18 E N 0.936 121.156 120.200 0.033 0.000 2.366 18 E HA 0.453 4.803 4.350 0.000 0.000 0.266 18 E C -0.085 176.548 176.600 0.055 0.000 1.051 18 E CA 0.015 56.439 56.400 0.040 0.000 0.884 18 E CB 0.407 30.131 29.700 0.041 0.000 1.006 18 E HN 0.113 nan 8.360 nan 0.000 0.417 19 T N 3.017 117.602 114.554 0.053 0.000 2.817 19 T HA 0.316 4.666 4.350 0.000 0.000 0.293 19 T C -0.425 174.314 174.700 0.064 0.000 0.964 19 T CA -0.607 61.531 62.100 0.064 0.000 1.085 19 T CB 0.772 69.672 68.868 0.052 0.000 0.921 19 T HN 0.379 nan 8.240 nan 0.000 0.502 20 V N 1.315 121.278 119.914 0.082 0.000 2.769 20 V HA 0.728 4.848 4.120 0.000 0.000 0.312 20 V C 0.032 176.129 176.094 0.006 0.000 1.061 20 V CA -0.859 61.474 62.300 0.054 0.000 0.931 20 V CB 1.848 33.721 31.823 0.085 0.000 1.010 20 V HN 0.743 nan 8.190 nan 0.000 0.433 21 T N 3.542 118.071 114.554 -0.041 0.000 2.817 21 T HA 0.592 4.942 4.350 0.000 0.000 0.293 21 T C -0.184 174.386 174.700 -0.217 0.000 0.964 21 T CA -0.150 61.884 62.100 -0.110 0.000 1.085 21 T CB 1.224 70.050 68.868 -0.071 0.000 0.921 21 T HN 0.720 nan 8.240 nan 0.000 0.502 22 V N 4.689 124.350 119.914 -0.422 0.000 2.459 22 V HA 0.476 4.596 4.120 0.000 0.000 0.295 22 V C -0.089 175.638 176.094 -0.611 0.000 1.029 22 V CA -0.852 61.109 62.300 -0.565 0.000 0.874 22 V CB 1.665 32.992 31.823 -0.826 0.000 0.985 22 V HN 0.748 nan 8.190 nan 0.000 0.438 23 K N 3.249 123.429 120.400 -0.366 0.000 2.376 23 K HA 0.852 5.172 4.320 0.000 0.000 0.257 23 K C -0.810 175.640 176.600 -0.250 0.000 0.939 23 K CA -0.476 55.620 56.287 -0.318 0.000 0.809 23 K CB 2.435 34.880 32.500 -0.091 0.000 1.121 23 K HN 0.795 nan 8.250 nan 0.000 0.425 24 A N 3.719 126.374 122.820 -0.276 0.000 2.381 24 A HA 0.568 4.888 4.320 0.000 0.000 0.299 24 A C -1.575 175.988 177.584 -0.035 0.000 1.049 24 A CA -0.720 51.268 52.037 -0.083 0.000 0.715 24 A CB 1.140 20.215 19.000 0.124 0.000 1.222 24 A HN 0.557 nan 8.150 nan 0.000 0.428 25 L N 3.457 124.722 121.223 0.070 0.000 2.354 25 L HA 0.837 5.177 4.340 0.000 0.000 0.269 25 L C -1.345 175.464 176.870 -0.103 0.000 1.005 25 L CA -0.765 54.098 54.840 0.039 0.000 0.819 25 L CB 1.628 43.721 42.059 0.057 0.000 1.311 25 L HN 0.842 nan 8.230 nan 0.000 0.423 26 I N 1.981 122.417 120.570 -0.223 0.000 2.802 26 I HA 0.347 4.517 4.170 0.000 0.000 0.298 26 I C -0.279 175.676 176.117 -0.269 0.000 1.176 26 I CA -0.344 60.677 61.300 -0.466 0.000 1.025 26 I CB 2.450 39.823 38.000 -1.045 0.000 1.243 26 I HN 0.791 nan 8.210 nan 0.000 0.424 27 S N 6.012 121.555 115.700 -0.261 0.000 2.481 27 S HA 0.422 4.892 4.470 0.000 0.000 0.276 27 S C -0.533 173.993 174.600 -0.122 0.000 1.247 27 S CA -0.078 58.022 58.200 -0.168 0.000 1.053 27 S CB 0.338 63.438 63.200 -0.167 0.000 0.925 27 S HN 0.735 nan 8.310 nan 0.000 0.491 28 H N 1.820 120.799 119.070 -0.152 0.000 3.129 28 H HA 0.236 4.792 4.556 0.000 0.000 0.342 28 H C -0.039 175.259 175.328 -0.050 0.000 1.092 28 H CA -0.580 55.406 56.048 -0.104 0.000 1.310 28 H CB 1.466 31.182 29.762 -0.076 0.000 1.932 28 H HN 0.718 nan 8.280 nan 0.000 0.507 29 K N 3.623 123.908 120.400 -0.192 0.000 2.147 29 K HA -0.016 4.304 4.320 0.000 0.000 0.205 29 K C 0.546 177.221 176.600 0.126 0.000 1.049 29 K CA 0.900 57.165 56.287 -0.037 0.000 0.936 29 K CB 0.084 32.523 32.500 -0.102 0.000 0.722 29 K HN 0.515 nan 8.250 nan 0.000 0.446 30 M N 1.008 120.838 119.600 0.383 0.000 2.249 30 M HA -0.169 4.311 4.480 0.000 0.000 0.198 30 M C -0.422 175.968 176.300 0.150 0.000 0.394 30 M CA 0.503 55.968 55.300 0.274 0.000 0.427 30 M CB -2.391 30.311 32.600 0.171 0.000 1.307 30 M HN 0.139 nan 8.290 nan 0.000 0.924 31 E N 1.194 121.474 120.200 0.133 0.000 2.493 31 E HA 0.153 4.503 4.350 0.000 0.000 0.255 31 E C 1.154 177.802 176.600 0.079 0.000 0.999 31 E CA 0.903 57.351 56.400 0.080 0.000 0.934 31 E CB 0.723 30.460 29.700 0.062 0.000 0.940 31 E HN 0.429 nan 8.360 nan 0.000 0.473 32 S N 3.234 118.970 115.700 0.060 0.000 2.478 32 S HA 0.137 4.607 4.470 0.000 0.000 0.222 32 S C 1.601 176.231 174.600 0.049 0.000 1.008 32 S CA 0.340 58.574 58.200 0.057 0.000 0.928 32 S CB 0.034 63.262 63.200 0.046 0.000 0.781 32 S HN 1.009 nan 8.310 nan 0.000 0.518 33 G N 0.655 109.480 108.800 0.042 0.000 2.176 33 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 33 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 33 G C 0.845 175.762 174.900 0.028 0.000 0.986 33 G CA 0.361 45.482 45.100 0.035 0.000 0.643 33 G HN 0.451 nan 8.290 nan 0.000 0.522 34 Q N -0.487 119.329 119.800 0.027 0.000 2.378 34 Q HA 0.188 4.528 4.340 0.000 0.000 0.216 34 Q C 1.386 177.397 176.000 0.018 0.000 0.892 34 Q CA 0.101 55.917 55.803 0.022 0.000 0.931 34 Q CB 0.536 29.287 28.738 0.022 0.000 1.086 34 Q HN 0.672 nan 8.270 nan 0.000 0.528 35 R N 1.459 121.971 120.500 0.019 0.000 2.441 35 R HA 0.193 4.533 4.340 0.000 0.000 0.284 35 R C -0.578 175.730 176.300 0.013 0.000 1.070 35 R CA -0.008 56.101 56.100 0.014 0.000 1.047 35 R CB 0.623 30.931 30.300 0.014 0.000 1.016 35 R HN -0.186 nan 8.270 nan 0.000 0.477 36 K N 2.827 123.232 120.400 0.010 0.000 2.159 36 K HA 0.127 4.447 4.320 0.000 0.000 0.266 36 K C -0.463 176.141 176.600 0.006 0.000 0.975 36 K CA -0.900 55.392 56.287 0.008 0.000 0.865 36 K CB 1.298 33.802 32.500 0.007 0.000 1.087 36 K HN 0.677 nan 8.250 nan 0.000 0.446 37 D N 1.431 121.835 120.400 0.006 0.000 2.398 37 D HA 0.047 4.687 4.640 0.000 0.000 0.264 37 D C 1.034 177.336 176.300 0.003 0.000 1.263 37 D CA -0.211 53.792 54.000 0.004 0.000 1.037 37 D CB 0.207 41.010 40.800 0.005 0.000 1.101 37 D HN 0.392 nan 8.370 nan 0.000 0.551 38 A N -0.504 122.317 122.820 0.002 0.000 1.908 38 A HA -0.175 4.145 4.320 0.000 0.000 0.218 38 A C 1.413 178.998 177.584 0.002 0.000 1.181 38 A CA 1.811 53.848 52.037 0.001 0.000 0.627 38 A CB -0.672 18.328 19.000 0.000 0.000 0.818 38 A HN 0.585 nan 8.150 nan 0.000 0.445 39 D N -1.413 118.989 120.400 0.003 0.000 2.336 39 D HA 0.321 4.961 4.640 0.000 0.000 0.228 39 D C 1.208 177.511 176.300 0.004 0.000 1.120 39 D CA 0.899 54.901 54.000 0.003 0.000 0.839 39 D CB -0.037 40.765 40.800 0.003 0.000 0.932 39 D HN 0.618 nan 8.370 nan 0.000 0.509 40 G N 0.157 108.959 108.800 0.004 0.000 2.159 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 40 G C 0.596 175.499 174.900 0.006 0.000 0.977 40 G CA 0.487 45.590 45.100 0.005 0.000 0.652 40 G HN 0.700 nan 8.290 nan 0.000 0.531 41 K N 0.454 120.858 120.400 0.007 0.000 2.143 41 K HA 0.833 5.153 4.320 0.000 0.000 0.272 41 K C 0.620 177.226 176.600 0.009 0.000 1.001 41 K CA -0.428 55.864 56.287 0.008 0.000 0.915 41 K CB 0.660 33.164 32.500 0.008 0.000 1.047 41 K HN 0.684 nan 8.250 nan 0.000 0.458 42 L N 1.900 123.130 121.223 0.011 0.000 2.485 42 L HA 0.267 4.607 4.340 0.000 0.000 0.275 42 L C 0.316 177.195 176.870 0.015 0.000 1.207 42 L CA -0.176 54.672 54.840 0.014 0.000 0.855 42 L CB 0.464 42.532 42.059 0.015 0.000 1.114 42 L HN 0.617 nan 8.230 nan 0.000 0.485 43 I N 4.510 125.090 120.570 0.017 0.000 2.331 43 I HA 0.256 4.426 4.170 0.000 0.000 0.292 43 I C -1.979 174.153 176.117 0.025 0.000 0.998 43 I CA -1.970 59.341 61.300 0.018 0.000 1.267 43 I CB 1.292 39.301 38.000 0.016 0.000 1.386 43 I HN 0.343 nan 8.210 nan 0.000 0.476 44 P HA 0.017 nan 4.420 nan 0.000 0.267 44 P C -0.422 176.903 177.300 0.043 0.000 1.200 44 P CA -0.367 62.753 63.100 0.033 0.000 0.772 44 P CB 0.422 32.142 31.700 0.032 0.000 0.855 45 R N 2.020 122.549 120.500 0.047 0.000 2.640 45 R HA 0.235 4.575 4.340 0.000 0.000 0.270 45 R C -0.543 175.804 176.300 0.078 0.000 1.024 45 R CA 0.636 56.773 56.100 0.062 0.000 1.085 45 R CB -0.090 30.244 30.300 0.058 0.000 0.963 45 R HN 0.417 nan 8.270 nan 0.000 0.426 46 S N 5.868 121.633 115.700 0.108 0.000 2.536 46 S HA 0.343 4.813 4.470 0.000 0.000 0.246 46 S C -0.681 174.055 174.600 0.227 0.000 1.077 46 S CA -0.887 57.401 58.200 0.147 0.000 1.091 46 S CB 0.177 63.461 63.200 0.141 0.000 1.148 46 S HN 0.607 nan 8.310 nan 0.000 0.447 47 I N 1.170 121.840 120.570 0.166 0.000 3.108 47 I HA 0.687 4.857 4.170 0.000 0.000 0.312 47 I C -0.643 175.449 176.117 -0.040 0.000 1.095 47 I CA -1.572 59.786 61.300 0.097 0.000 1.000 47 I CB 1.564 39.615 38.000 0.085 0.000 1.229 47 I HN 0.416 nan 8.210 nan 0.000 0.454 48 I N 2.907 123.327 120.570 -0.250 0.000 2.533 48 I HA 0.055 4.225 4.170 0.000 0.000 0.284 48 I C 0.429 176.621 176.117 0.125 0.000 1.109 48 I CA 0.153 61.442 61.300 -0.020 0.000 1.412 48 I CB 0.586 38.610 38.000 0.040 0.000 1.396 48 I HN 0.766 nan 8.210 nan 0.000 0.543 49 N N 6.050 124.845 118.700 0.159 0.000 2.205 49 N HA 0.120 4.860 4.740 0.000 0.000 0.201 49 N C 0.175 175.760 175.510 0.124 0.000 1.128 49 N CA -0.396 52.730 53.050 0.126 0.000 0.867 49 N CB 0.576 39.112 38.487 0.082 0.000 0.996 49 N HN 0.563 nan 8.380 nan 0.000 0.503 50 R N -0.584 120.041 120.500 0.210 0.000 2.604 50 R HA 0.358 4.698 4.340 0.000 0.000 0.261 50 R C -2.256 174.234 176.300 0.317 0.000 1.080 50 R CA -0.776 55.422 56.100 0.164 0.000 0.917 50 R CB 0.876 31.177 30.300 0.003 0.000 1.252 50 R HN 0.065 nan 8.270 nan 0.000 0.456 51 F N 2.890 122.801 119.950 -0.064 0.000 2.547 51 F HA 0.590 5.117 4.527 0.000 0.000 0.316 51 F C -1.157 174.463 175.800 -0.299 0.000 1.121 51 F CA -0.223 57.633 58.000 -0.240 0.000 0.911 51 F CB 2.221 40.975 39.000 -0.409 0.000 1.179 51 F HN 0.547 nan 8.300 nan 0.000 0.443 52 T N 2.588 116.445 114.554 -1.163 0.000 2.893 52 T HA 0.610 4.960 4.350 0.000 0.000 0.291 52 T C -1.338 172.548 174.700 -1.357 0.000 1.028 52 T CA -0.843 60.625 62.100 -1.053 0.000 0.995 52 T CB 1.167 69.756 68.868 -0.464 0.000 1.051 52 T HN 0.926 nan 8.240 nan 0.000 0.470 53 C N 2.719 121.440 119.300 -0.965 0.000 2.396 53 C HA 0.703 5.163 4.460 0.000 0.000 0.321 53 C C -0.664 174.086 174.990 -0.400 0.000 1.233 53 C CA -0.260 58.357 59.018 -0.668 0.000 1.440 53 C CB 0.043 27.579 27.740 -0.340 0.000 2.110 53 C HN 1.041 nan 8.230 nan 0.000 0.473 54 E N 3.230 123.226 120.200 -0.341 0.000 2.227 54 E HA 0.565 4.915 4.350 0.000 0.000 0.268 54 E C -1.483 174.997 176.600 -0.200 0.000 0.907 54 E CA -0.792 55.475 56.400 -0.221 0.000 0.786 54 E CB 2.303 31.881 29.700 -0.203 0.000 1.191 54 E HN 0.557 nan 8.360 nan 0.000 0.411 55 L N 2.744 123.838 121.223 -0.216 0.000 2.319 55 L HA 0.336 4.676 4.340 0.000 0.000 0.281 55 L C -0.576 176.122 176.870 -0.286 0.000 1.005 55 L CA -0.021 54.575 54.840 -0.407 0.000 0.828 55 L CB 0.249 42.031 42.059 -0.460 0.000 1.227 55 L HN 0.663 nan 8.230 nan 0.000 0.415 56 N N 4.192 122.730 118.700 -0.271 0.000 2.727 56 N HA -0.223 4.517 4.740 0.000 0.000 0.249 56 N C 0.908 176.338 175.510 -0.133 0.000 1.048 56 N CA 0.601 53.545 53.050 -0.175 0.000 0.714 56 N CB -1.041 37.349 38.487 -0.162 0.000 0.959 56 N HN 1.259 nan 8.380 nan 0.000 0.544 57 G N -2.205 106.515 108.800 -0.133 0.000 2.179 57 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 57 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 57 G C 0.061 174.897 174.900 -0.106 0.000 0.977 57 G CA 0.363 45.399 45.100 -0.107 0.000 0.641 57 G HN 0.408 nan 8.290 nan 0.000 0.533 58 V N 1.557 121.401 119.914 -0.117 0.000 2.459 58 V HA 0.419 4.539 4.120 0.000 0.000 0.295 58 V C 0.652 176.676 176.094 -0.116 0.000 1.029 58 V CA -1.119 61.118 62.300 -0.104 0.000 0.874 58 V CB 1.753 33.523 31.823 -0.088 0.000 0.985 58 V HN 0.427 nan 8.190 nan 0.000 0.438 59 N N 3.088 121.717 118.700 -0.118 0.000 2.458 59 N HA 0.080 4.820 4.740 0.000 0.000 0.258 59 N C 0.548 175.985 175.510 -0.120 0.000 1.219 59 N CA 0.067 53.029 53.050 -0.146 0.000 0.902 59 N CB 1.789 40.185 38.487 -0.153 0.000 1.076 59 N HN 0.410 nan 8.380 nan 0.000 0.455 60 V N 3.548 123.380 119.914 -0.138 0.000 2.484 60 V HA 0.099 4.219 4.120 0.000 0.000 0.236 60 V C 0.463 176.432 176.094 -0.207 0.000 1.062 60 V CA 0.678 62.929 62.300 -0.080 0.000 1.081 60 V CB 0.190 32.062 31.823 0.082 0.000 0.751 60 V HN 0.490 nan 8.190 nan 0.000 0.484 61 V N -0.051 119.616 119.914 -0.411 0.000 3.078 61 V HA 0.604 4.724 4.120 0.000 0.000 0.311 61 V C -1.712 174.117 176.094 -0.442 0.000 1.138 61 V CA -0.635 61.399 62.300 -0.444 0.000 1.007 61 V CB 2.331 33.771 31.823 -0.639 0.000 1.045 61 V HN 0.410 nan 8.190 nan 0.000 0.432 62 D N 1.208 121.407 120.400 -0.335 0.000 2.686 62 D HA 0.530 5.170 4.640 0.000 0.000 0.249 62 D C -1.474 174.680 176.300 -0.244 0.000 1.260 62 D CA -0.084 53.733 54.000 -0.305 0.000 0.910 62 D CB 2.050 42.711 40.800 -0.231 0.000 1.323 62 D HN 0.263 nan 8.370 nan 0.000 0.561 63 V N 2.452 122.217 119.914 -0.249 0.000 2.409 63 V HA 0.740 4.860 4.120 0.000 0.000 0.291 63 V C 0.440 176.454 176.094 -0.133 0.000 1.020 63 V CA -1.033 61.135 62.300 -0.220 0.000 0.848 63 V CB 1.314 32.881 31.823 -0.427 0.000 0.990 63 V HN 0.729 nan 8.190 nan 0.000 0.430 64 A N 6.735 129.505 122.820 -0.084 0.000 2.309 64 A HA 0.775 5.095 4.320 0.000 0.000 0.290 64 A C -0.399 177.195 177.584 0.016 0.000 1.206 64 A CA -0.211 51.804 52.037 -0.035 0.000 0.850 64 A CB -0.048 18.930 19.000 -0.037 0.000 1.118 64 A HN 0.792 nan 8.150 nan 0.000 0.523 65 I N 2.924 123.533 120.570 0.064 0.000 2.404 65 I HA 0.304 4.474 4.170 0.000 0.000 0.293 65 I C -0.608 175.575 176.117 0.110 0.000 0.992 65 I CA -0.607 60.773 61.300 0.134 0.000 1.149 65 I CB 1.790 39.924 38.000 0.224 0.000 1.315 65 I HN 0.598 nan 8.210 nan 0.000 0.446 66 D N 6.721 127.185 120.400 0.108 0.000 2.449 66 D HA 0.304 4.944 4.640 0.000 0.000 0.250 66 D C -1.909 174.445 176.300 0.089 0.000 1.050 66 D CA -1.542 52.508 54.000 0.084 0.000 1.024 66 D CB 1.270 42.110 40.800 0.066 0.000 1.218 66 D HN 0.177 nan 8.370 nan 0.000 0.566 67 P HA -0.026 nan 4.420 nan 0.000 0.228 67 P C 0.693 178.034 177.300 0.067 0.000 1.151 67 P CA 0.857 64.000 63.100 0.072 0.000 0.770 67 P CB 0.174 31.910 31.700 0.061 0.000 0.786 68 A N -0.988 121.871 122.820 0.065 0.000 2.206 68 A HA 0.058 4.378 4.320 0.000 0.000 0.211 68 A C 0.969 178.592 177.584 0.065 0.000 1.158 68 A CA 0.234 52.305 52.037 0.058 0.000 0.761 68 A CB -0.775 18.256 19.000 0.052 0.000 0.801 68 A HN 0.010 nan 8.150 nan 0.000 0.473 69 V N 1.937 121.903 119.914 0.087 0.000 2.740 69 V HA 0.198 4.318 4.120 0.000 0.000 0.303 69 V C 1.191 177.316 176.094 0.051 0.000 1.054 69 V CA 0.177 62.528 62.300 0.085 0.000 1.106 69 V CB 1.039 32.951 31.823 0.149 0.000 0.957 69 V HN 0.622 nan 8.190 nan 0.000 0.486 70 S N 3.396 119.106 115.700 0.016 0.000 2.589 70 S HA 0.127 4.597 4.470 0.000 0.000 0.265 70 S C 0.313 174.921 174.600 0.013 0.000 1.342 70 S CA -0.516 57.688 58.200 0.006 0.000 1.005 70 S CB 0.351 63.538 63.200 -0.021 0.000 0.909 70 S HN 0.779 nan 8.310 nan 0.000 0.555 71 T N 3.317 117.881 114.554 0.017 0.000 2.939 71 T HA 0.045 4.395 4.350 0.000 0.000 0.312 71 T C 0.111 174.810 174.700 -0.002 0.000 1.064 71 T CA 0.749 62.862 62.100 0.023 0.000 1.136 71 T CB -0.660 68.210 68.868 0.004 0.000 1.035 71 T HN 0.770 nan 8.240 nan 0.000 0.538 72 N N 0.908 119.615 118.700 0.012 0.000 2.648 72 N HA -0.108 4.632 4.740 0.000 0.000 0.265 72 N C -2.802 172.682 175.510 -0.043 0.000 1.100 72 N CA 0.002 53.037 53.050 -0.024 0.000 0.715 72 N CB -1.015 37.442 38.487 -0.051 0.000 0.881 72 N HN 0.410 nan 8.380 nan 0.000 0.548 73 P HA 0.015 nan 4.420 nan 0.000 0.265 73 P C -0.444 176.698 177.300 -0.264 0.000 1.193 73 P CA 0.358 63.367 63.100 -0.153 0.000 0.765 73 P CB 0.368 32.067 31.700 -0.003 0.000 0.823 74 Y N 3.632 123.531 120.300 -0.669 0.000 2.391 74 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 74 Y C -1.505 173.832 175.900 -0.939 0.000 0.965 74 Y CA -0.969 56.795 58.100 -0.560 0.000 1.067 74 Y CB 1.204 39.478 38.460 -0.309 0.000 1.199 74 Y HN 0.188 nan 8.280 nan 0.000 0.450 75 F N 4.157 123.694 119.950 -0.688 0.000 2.556 75 F HA 0.465 4.992 4.527 0.000 0.000 0.314 75 F C -0.520 174.947 175.800 -0.555 0.000 1.106 75 F CA -0.859 56.877 58.000 -0.440 0.000 0.911 75 F CB 2.236 41.090 39.000 -0.244 0.000 1.190 75 F HN 0.484 nan 8.300 nan 0.000 0.448 76 E N 3.515 123.668 120.200 -0.078 0.000 2.293 76 E HA 0.713 5.063 4.350 0.000 0.000 0.270 76 E C -1.716 174.960 176.600 0.127 0.000 0.879 76 E CA -0.576 55.716 56.400 -0.179 0.000 0.756 76 E CB 2.294 31.934 29.700 -0.099 0.000 1.208 76 E HN 0.505 nan 8.360 nan 0.000 0.428 77 F N 0.089 120.067 119.950 0.046 0.000 2.926 77 F HA 0.508 5.035 4.527 0.000 0.000 0.321 77 F C -1.797 174.038 175.800 0.059 0.000 1.168 77 F CA -1.168 56.872 58.000 0.067 0.000 0.890 77 F CB 0.939 39.992 39.000 0.089 0.000 1.357 77 F HN 0.119 nan 8.300 nan 0.000 0.468 78 D N 1.156 121.714 120.400 0.264 0.000 2.649 78 D HA 0.608 5.248 4.640 0.000 0.000 0.249 78 D C -1.040 175.396 176.300 0.226 0.000 1.112 78 D CA -0.246 53.839 54.000 0.142 0.000 0.850 78 D CB 2.158 43.021 40.800 0.106 0.000 1.399 78 D HN 0.946 nan 8.370 nan 0.000 0.503 79 A N 1.906 124.850 122.820 0.208 0.000 2.340 79 A HA 0.526 4.846 4.320 0.000 0.000 0.331 79 A C -0.162 177.528 177.584 0.177 0.000 1.140 79 A CA -0.799 51.392 52.037 0.257 0.000 0.801 79 A CB 1.359 20.633 19.000 0.455 0.000 1.234 79 A HN 0.399 nan 8.150 nan 0.000 0.469 80 K N 2.013 122.489 120.400 0.126 0.000 2.262 80 K HA 0.494 4.814 4.320 0.000 0.000 0.282 80 K C -1.312 175.323 176.600 0.059 0.000 1.066 80 K CA -0.301 56.034 56.287 0.080 0.000 0.901 80 K CB 0.754 33.284 32.500 0.049 0.000 1.089 80 K HN 0.386 nan 8.250 nan 0.000 0.476 81 V N 5.508 125.458 119.914 0.061 0.000 2.304 81 V HA 0.065 4.185 4.120 0.000 0.000 0.262 81 V C 0.140 176.235 176.094 0.001 0.000 1.061 81 V CA -0.424 61.891 62.300 0.024 0.000 0.872 81 V CB 0.911 32.774 31.823 0.067 0.000 1.077 81 V HN 0.866 nan 8.190 nan 0.000 0.480 82 D N 3.238 123.623 120.400 -0.024 0.000 2.305 82 D HA 0.321 4.961 4.640 0.000 0.000 0.206 82 D C 0.757 177.041 176.300 -0.027 0.000 0.974 82 D CA 1.038 55.025 54.000 -0.021 0.000 0.871 82 D CB 1.039 41.824 40.800 -0.025 0.000 0.947 82 D HN 0.663 nan 8.370 nan 0.000 0.516 83 A N -0.234 122.560 122.820 -0.044 0.000 2.612 83 A HA 0.668 4.988 4.320 0.000 0.000 0.293 83 A C -0.971 176.579 177.584 -0.056 0.000 1.075 83 A CA -0.352 51.659 52.037 -0.042 0.000 0.680 83 A CB 0.938 19.912 19.000 -0.044 0.000 1.279 83 A HN 0.034 nan 8.150 nan 0.000 0.411 84 A N -0.340 122.457 122.820 -0.039 0.000 2.466 84 A HA 0.677 4.997 4.320 0.000 0.000 0.238 84 A C 1.101 178.647 177.584 -0.062 0.000 1.074 84 A CA 1.305 53.320 52.037 -0.037 0.000 0.774 84 A CB -0.102 18.888 19.000 -0.017 0.000 1.015 84 A HN 2.807 nan 8.150 nan 0.000 0.498 85 G N 0.245 109.006 108.800 -0.066 0.000 2.520 85 G HA2 0.441 4.401 3.960 0.000 0.000 0.067 85 G HA3 0.441 4.401 3.960 0.000 0.000 0.067 85 G C -0.740 174.114 174.900 -0.077 0.000 0.977 85 G CA 0.176 45.230 45.100 -0.077 0.000 1.152 85 G HN 1.514 nan 8.290 nan 0.000 0.479 86 E N -0.739 119.376 120.200 -0.142 0.000 2.392 86 E HA 0.631 4.981 4.350 0.000 0.000 0.279 86 E C -1.815 174.646 176.600 -0.232 0.000 0.964 86 E CA -0.972 55.374 56.400 -0.089 0.000 0.777 86 E CB 1.744 31.449 29.700 0.008 0.000 1.249 86 E HN 0.254 nan 8.360 nan 0.000 0.449 87 F N 1.329 121.266 119.950 -0.023 0.000 2.396 87 F HA 0.404 4.931 4.527 0.000 0.000 0.343 87 F C 0.604 176.277 175.800 -0.211 0.000 1.104 87 F CA -0.357 57.536 58.000 -0.178 0.000 1.161 87 F CB 1.507 40.394 39.000 -0.189 0.000 1.146 87 F HN 0.336 nan 8.300 nan 0.000 0.522 88 K N 3.893 124.169 120.400 -0.206 0.000 2.376 88 K HA 0.532 4.852 4.320 0.000 0.000 0.257 88 K C -1.846 174.513 176.600 -0.402 0.000 0.939 88 K CA -0.483 55.711 56.287 -0.156 0.000 0.809 88 K CB 0.854 33.299 32.500 -0.091 0.000 1.121 88 K HN 0.446 nan 8.250 nan 0.000 0.425 89 F N 1.667 121.601 119.950 -0.028 0.000 2.458 89 F HA 0.396 4.923 4.527 0.000 0.000 0.336 89 F C 0.019 175.624 175.800 -0.326 0.000 1.114 89 F CA -0.569 57.264 58.000 -0.278 0.000 0.987 89 F CB 2.404 41.305 39.000 -0.164 0.000 1.130 89 F HN 0.289 nan 8.300 nan 0.000 0.458 90 T N 2.560 116.849 114.554 -0.441 0.000 2.881 90 T HA 0.343 4.693 4.350 0.000 0.000 0.290 90 T C -1.305 173.215 174.700 -0.299 0.000 1.000 90 T CA -0.750 61.195 62.100 -0.260 0.000 0.978 90 T CB 1.076 69.767 68.868 -0.294 0.000 0.997 90 T HN 0.429 nan 8.240 nan 0.000 0.443 91 W N 2.371 123.675 121.300 0.006 0.000 2.702 91 W HA 0.467 5.127 4.660 0.000 0.000 0.331 91 W C -1.326 175.083 176.519 -0.183 0.000 1.049 91 W CA -0.928 56.504 57.345 0.146 0.000 1.230 91 W CB 1.453 31.157 29.460 0.407 0.000 1.408 91 W HN 0.616 nan 8.180 nan 0.000 0.492 92 Y N 1.659 122.105 120.300 0.244 0.000 2.328 92 Y HA 0.133 4.683 4.550 0.000 0.000 0.337 92 Y C 0.486 176.426 175.900 0.068 0.000 0.966 92 Y CA -0.436 57.702 58.100 0.063 0.000 1.136 92 Y CB 0.935 39.411 38.460 0.026 0.000 1.170 92 Y HN 0.193 nan 8.280 nan 0.000 0.470 93 D N 2.261 122.716 120.400 0.091 0.000 2.255 93 D HA 0.024 4.665 4.640 0.000 0.000 0.249 93 D C 0.413 176.788 176.300 0.125 0.000 1.078 93 D CA -0.034 54.045 54.000 0.133 0.000 0.896 93 D CB 1.409 42.301 40.800 0.155 0.000 1.194 93 D HN 0.651 nan 8.370 nan 0.000 0.429 94 D N 1.243 121.719 120.400 0.127 0.000 2.203 94 D HA -0.212 4.428 4.640 0.000 0.000 0.199 94 D C 1.176 177.534 176.300 0.096 0.000 0.997 94 D CA 1.109 55.171 54.000 0.104 0.000 0.863 94 D CB 0.041 40.904 40.800 0.105 0.000 0.928 94 D HN 0.599 nan 8.370 nan 0.000 0.458 95 D N -1.286 119.184 120.400 0.117 0.000 2.349 95 D HA 0.079 4.719 4.640 0.000 0.000 0.224 95 D C 1.498 177.839 176.300 0.068 0.000 1.029 95 D CA 0.942 54.999 54.000 0.096 0.000 0.879 95 D CB -0.062 40.810 40.800 0.120 0.000 0.906 95 D HN 0.244 nan 8.370 nan 0.000 0.528 96 G N -0.689 108.146 108.800 0.057 0.000 2.213 96 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 96 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 96 G C 0.417 175.312 174.900 -0.009 0.000 0.991 96 G CA 0.170 45.291 45.100 0.036 0.000 0.629 96 G HN 0.440 nan 8.290 nan 0.000 0.517 97 S N -0.515 115.154 115.700 -0.052 0.000 2.593 97 S HA 0.566 5.036 4.470 0.000 0.000 0.269 97 S C 0.227 174.574 174.600 -0.422 0.000 1.334 97 S CA 0.102 58.182 58.200 -0.200 0.000 1.015 97 S CB 2.218 65.305 63.200 -0.189 0.000 0.912 97 S HN 0.883 nan 8.310 nan 0.000 0.541 98 V N 2.675 122.293 119.914 -0.492 0.000 2.577 98 V HA 0.417 4.537 4.120 0.000 0.000 0.303 98 V C -1.529 174.276 176.094 -0.482 0.000 1.042 98 V CA -0.756 61.223 62.300 -0.535 0.000 0.872 98 V CB 1.105 32.733 31.823 -0.324 0.000 0.998 98 V HN 0.779 nan 8.190 nan 0.000 0.423 99 Y N 1.574 121.918 120.300 0.073 0.000 2.409 99 Y HA 0.816 5.366 4.550 0.000 0.000 0.339 99 Y C 0.465 176.559 175.900 0.324 0.000 1.033 99 Y CA -0.748 57.454 58.100 0.169 0.000 1.094 99 Y CB 1.525 40.065 38.460 0.133 0.000 1.210 99 Y HN 0.762 nan 8.280 nan 0.000 0.456 100 E N 0.506 120.973 120.200 0.446 0.000 2.367 100 E HA 0.711 5.061 4.350 0.000 0.000 0.273 100 E C -1.981 174.892 176.600 0.455 0.000 0.903 100 E CA -0.965 55.685 56.400 0.416 0.000 0.764 100 E CB 2.638 32.461 29.700 0.204 0.000 1.252 100 E HN 0.562 nan 8.360 nan 0.000 0.446 101 D N -0.396 120.316 120.400 0.520 0.000 2.859 101 D HA 0.603 5.243 4.640 0.000 0.000 0.223 101 D C -1.580 175.006 176.300 0.477 0.000 1.218 101 D CA -0.361 53.910 54.000 0.453 0.000 0.850 101 D CB 2.184 43.271 40.800 0.478 0.000 1.656 101 D HN 0.419 nan 8.370 nan 0.000 0.484 102 V N 2.456 122.582 119.914 0.353 0.000 2.735 102 V HA 0.590 4.710 4.120 0.000 0.000 0.310 102 V C -0.475 175.814 176.094 0.325 0.000 1.061 102 V CA -0.761 61.736 62.300 0.328 0.000 0.913 102 V CB 2.098 34.035 31.823 0.190 0.000 1.005 102 V HN 0.489 nan 8.190 nan 0.000 0.428 103 K N 5.735 126.370 120.400 0.391 0.000 2.507 103 K HA 0.598 4.918 4.320 0.000 0.000 0.252 103 K C -2.852 173.930 176.600 0.303 0.000 0.943 103 K CA -1.784 54.708 56.287 0.341 0.000 0.808 103 K CB 2.551 35.307 32.500 0.426 0.000 1.142 103 K HN 0.398 nan 8.250 nan 0.000 0.426 104 P HA 0.219 nan 4.420 nan 0.000 0.274 104 P C -0.915 176.491 177.300 0.176 0.000 1.231 104 P CA -0.372 62.815 63.100 0.144 0.000 0.790 104 P CB 1.059 32.817 31.700 0.098 0.000 0.951 105 I N 0.611 121.253 120.570 0.119 0.000 2.619 105 I HA 0.590 4.760 4.170 0.000 0.000 0.292 105 I C -1.027 175.124 176.117 0.057 0.000 1.100 105 I CA -0.990 60.385 61.300 0.126 0.000 1.043 105 I CB 2.003 40.122 38.000 0.198 0.000 1.239 105 I HN 0.377 nan 8.210 nan 0.000 0.420 106 A N 6.497 129.353 122.820 0.060 0.000 2.295 106 A HA 0.815 5.135 4.320 0.000 0.000 0.318 106 A C -1.121 176.482 177.584 0.032 0.000 1.134 106 A CA -0.453 51.606 52.037 0.037 0.000 0.827 106 A CB 1.440 20.462 19.000 0.037 0.000 1.136 106 A HN 0.486 nan 8.150 nan 0.000 0.493 107 V N 0.315 120.240 119.914 0.018 0.000 2.715 107 V HA 0.850 4.970 4.120 0.000 0.000 0.310 107 V C 0.415 176.518 176.094 0.015 0.000 1.054 107 V CA 0.343 62.653 62.300 0.017 0.000 0.928 107 V CB 1.566 33.393 31.823 0.006 0.000 1.007 107 V HN 1.504 nan 8.190 nan 0.000 0.437 108 A N 0.000 122.830 122.820 0.017 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.045 52.037 0.014 0.000 0.836 108 A CB 0.000 19.009 19.000 0.016 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486