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 1icc_1_B DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTSEE TWMVIHGRVY DLTRFLSEHP GGEEVLREQA DATA SEQUENCE GADATESFED VGHSPDAREM LKQYYIGDVH PNDLKPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.415 176.300 0.191 0.000 2.045 1 D CA 0.000 54.155 54.000 0.259 0.000 0.868 1 D CB 0.000 40.877 40.800 0.129 0.000 0.688 2 P HA -0.029 nan 4.420 nan 0.000 0.217 2 P C 0.998 178.308 177.300 0.016 0.000 1.148 2 P CA 2.278 65.408 63.100 0.050 0.000 0.828 2 P CB -0.178 31.536 31.700 0.022 0.000 0.783 3 A N -0.656 122.164 122.820 0.001 0.000 2.167 3 A HA 0.113 4.430 4.320 -0.004 0.000 0.214 3 A C 1.104 178.637 177.584 -0.084 0.000 1.151 3 A CA 0.435 52.453 52.037 -0.032 0.000 0.735 3 A CB -0.557 18.430 19.000 -0.022 0.000 0.802 3 A HN 0.086 nan 8.150 nan 0.000 0.467 4 V N 0.632 120.477 119.914 -0.115 0.000 2.481 4 V HA 0.328 4.445 4.120 -0.004 0.000 0.286 4 V C 0.102 175.964 176.094 -0.386 0.000 1.042 4 V CA -0.493 61.622 62.300 -0.309 0.000 0.928 4 V CB 1.426 32.937 31.823 -0.520 0.000 0.986 4 V HN 0.224 nan 8.190 nan 0.000 0.462 5 T N 4.591 118.887 114.554 -0.430 0.000 2.744 5 T HA 0.528 4.876 4.350 -0.004 0.000 0.291 5 T C -0.699 173.670 174.700 -0.553 0.000 0.957 5 T CA 0.064 61.927 62.100 -0.395 0.000 1.002 5 T CB 0.053 68.716 68.868 -0.342 0.000 0.919 5 T HN 0.430 nan 8.240 nan 0.000 0.468 6 Y N 1.785 121.897 120.300 -0.312 0.000 2.419 6 Y HA 0.547 5.095 4.550 -0.005 0.000 0.328 6 Y C -0.371 175.311 175.900 -0.362 0.000 1.162 6 Y CA -0.918 57.060 58.100 -0.204 0.000 1.174 6 Y CB 1.206 39.610 38.460 -0.093 0.000 1.228 6 Y HN 0.558 nan 8.280 nan 0.000 0.473 7 Y N 0.940 121.378 120.300 0.231 0.000 2.406 7 Y HA 0.507 5.055 4.550 -0.004 0.000 0.340 7 Y C -0.146 175.890 175.900 0.226 0.000 0.975 7 Y CA -1.412 56.813 58.100 0.209 0.000 1.056 7 Y CB 1.547 40.120 38.460 0.188 0.000 1.210 7 Y HN 0.401 nan 8.280 nan 0.000 0.448 8 R N 2.495 123.178 120.500 0.305 0.000 2.615 8 R HA 0.272 4.610 4.340 -0.004 0.000 0.270 8 R C 0.912 177.325 176.300 0.189 0.000 1.081 8 R CA -0.501 55.707 56.100 0.180 0.000 1.154 8 R CB 0.723 31.030 30.300 0.013 0.000 1.063 8 R HN 0.798 nan 8.270 nan 0.000 0.519 9 L N 1.358 122.662 121.223 0.136 0.000 2.187 9 L HA -0.229 4.109 4.340 -0.004 0.000 0.213 9 L C 2.474 179.394 176.870 0.084 0.000 1.100 9 L CA 1.439 56.348 54.840 0.115 0.000 0.765 9 L CB -0.409 41.700 42.059 0.084 0.000 0.904 9 L HN 0.773 nan 8.230 nan 0.000 0.437 10 E N 0.275 120.511 120.200 0.061 0.000 2.085 10 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 10 E C 1.957 178.577 176.600 0.034 0.000 0.994 10 E CA 1.208 57.627 56.400 0.032 0.000 0.801 10 E CB 0.154 29.862 29.700 0.014 0.000 0.743 10 E HN 0.369 nan 8.360 nan 0.000 0.453 11 E N 0.200 120.453 120.200 0.088 0.000 2.106 11 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 11 E C 2.265 178.872 176.600 0.011 0.000 0.984 11 E CA 0.894 57.347 56.400 0.089 0.000 0.806 11 E CB -0.055 29.817 29.700 0.286 0.000 0.750 11 E HN 0.238 nan 8.360 nan 0.000 0.458 12 V N 1.573 121.566 119.914 0.131 0.000 2.307 12 V HA -0.206 3.911 4.120 -0.004 0.000 0.245 12 V C 2.467 178.556 176.094 -0.009 0.000 1.045 12 V CA 1.683 64.070 62.300 0.144 0.000 1.024 12 V CB -0.952 30.994 31.823 0.206 0.000 0.651 12 V HN 0.225 nan 8.190 nan 0.000 0.449 13 A N -0.165 122.655 122.820 0.000 0.000 2.032 13 A HA -0.272 4.046 4.320 -0.004 0.000 0.221 13 A C 2.240 179.776 177.584 -0.080 0.000 1.165 13 A CA 2.011 54.032 52.037 -0.026 0.000 0.645 13 A CB -0.482 18.512 19.000 -0.009 0.000 0.807 13 A HN 0.601 nan 8.150 nan 0.000 0.453 14 K N -1.006 119.314 120.400 -0.132 0.000 2.217 14 K HA -0.017 4.300 4.320 -0.004 0.000 0.202 14 K C 0.311 176.762 176.600 -0.248 0.000 1.051 14 K CA 0.619 56.803 56.287 -0.173 0.000 0.952 14 K CB 0.039 32.425 32.500 -0.190 0.000 0.736 14 K HN 0.164 nan 8.250 nan 0.000 0.453 15 R N 2.434 122.715 120.500 -0.365 0.000 3.657 15 R HA 0.035 4.373 4.340 -0.004 0.000 0.220 15 R C -0.356 175.819 176.300 -0.208 0.000 1.548 15 R CA -0.068 55.768 56.100 -0.440 0.000 1.465 15 R CB -0.391 29.315 30.300 -0.990 0.000 1.330 15 R HN 0.241 nan 8.270 nan 0.000 0.707 16 N N -1.129 117.490 118.700 -0.134 0.000 2.497 16 N HA 0.019 4.757 4.740 -0.004 0.000 0.284 16 N C -0.827 174.651 175.510 -0.053 0.000 1.459 16 N CA -0.500 52.510 53.050 -0.066 0.000 0.899 16 N CB 0.618 39.076 38.487 -0.048 0.000 1.316 16 N HN 0.218 nan 8.380 nan 0.000 0.500 17 T N -3.878 110.638 114.554 -0.062 0.000 2.916 17 T HA 0.412 4.760 4.350 -0.004 0.000 0.292 17 T C 1.031 175.717 174.700 -0.024 0.000 1.064 17 T CA -0.232 61.843 62.100 -0.042 0.000 1.011 17 T CB 1.357 70.194 68.868 -0.052 0.000 1.152 17 T HN 0.034 nan 8.240 nan 0.000 0.510 18 S N 0.147 115.840 115.700 -0.012 0.000 2.447 18 S HA -0.101 4.367 4.470 -0.004 0.000 0.233 18 S C 1.415 176.019 174.600 0.007 0.000 1.006 18 S CA 0.895 59.096 58.200 0.002 0.000 0.957 18 S CB -0.633 62.568 63.200 0.002 0.000 0.773 18 S HN 0.778 nan 8.310 nan 0.000 0.507 19 E N 1.369 121.565 120.200 -0.006 0.000 2.107 19 E HA 0.152 4.499 4.350 -0.004 0.000 0.191 19 E C 0.729 177.333 176.600 0.007 0.000 0.982 19 E CA 0.889 57.289 56.400 -0.000 0.000 0.809 19 E CB 0.130 29.821 29.700 -0.015 0.000 0.756 19 E HN 0.733 nan 8.360 nan 0.000 0.459 20 E N -0.261 119.926 120.200 -0.022 0.000 2.378 20 E HA 0.199 4.547 4.350 -0.004 0.000 0.282 20 E C -1.494 175.068 176.600 -0.063 0.000 0.910 20 E CA -0.197 56.187 56.400 -0.026 0.000 0.816 20 E CB 1.230 30.861 29.700 -0.116 0.000 1.359 20 E HN -0.119 nan 8.360 nan 0.000 0.397 21 T N 3.946 118.543 114.554 0.072 0.000 2.786 21 T HA 0.436 4.783 4.350 -0.004 0.000 0.283 21 T C -1.122 173.773 174.700 0.325 0.000 0.992 21 T CA -0.501 61.656 62.100 0.094 0.000 0.954 21 T CB 0.313 69.227 68.868 0.076 0.000 0.934 21 T HN 0.252 nan 8.240 nan 0.000 0.440 22 W N 2.791 124.065 121.300 -0.042 0.000 2.736 22 W HA 0.805 5.466 4.660 0.001 0.000 0.355 22 W C -0.104 176.396 176.519 -0.032 0.000 1.102 22 W CA -1.657 55.656 57.345 -0.053 0.000 1.164 22 W CB 1.340 30.734 29.460 -0.110 0.000 1.422 22 W HN 0.444 nan 8.180 nan 0.000 0.572 23 M N 1.183 120.917 119.600 0.224 0.000 2.465 23 M HA 0.536 5.014 4.480 -0.004 0.000 0.284 23 M C -2.074 174.307 176.300 0.135 0.000 1.212 23 M CA -0.562 54.818 55.300 0.133 0.000 0.910 23 M CB 1.853 34.494 32.600 0.067 0.000 1.725 23 M HN 0.043 nan 8.290 nan 0.000 0.477 24 V N 5.047 125.017 119.914 0.095 0.000 2.472 24 V HA 0.604 4.722 4.120 -0.004 0.000 0.290 24 V C -0.490 175.622 176.094 0.030 0.000 1.037 24 V CA -0.377 61.978 62.300 0.092 0.000 0.908 24 V CB 1.730 33.598 31.823 0.075 0.000 0.985 24 V HN 0.698 nan 8.190 nan 0.000 0.454 25 I N 4.389 124.998 120.570 0.065 0.000 2.548 25 I HA 0.419 4.586 4.170 -0.004 0.000 0.287 25 I C -0.222 175.889 176.117 -0.010 0.000 1.103 25 I CA -0.681 60.541 61.300 -0.131 0.000 1.049 25 I CB 1.598 39.375 38.000 -0.372 0.000 1.232 25 I HN 0.692 nan 8.210 nan 0.000 0.429 26 H N 4.425 123.484 119.070 -0.018 0.000 2.626 26 H HA -0.185 4.369 4.556 -0.003 0.000 0.317 26 H C 1.308 176.653 175.328 0.028 0.000 1.140 26 H CA 1.181 57.231 56.048 0.003 0.000 1.134 26 H CB -0.983 28.765 29.762 -0.024 0.000 1.486 26 H HN 1.154 nan 8.280 nan 0.000 0.417 27 G N -0.058 108.807 108.800 0.109 0.000 2.153 27 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.252 27 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.252 27 G C 0.323 175.280 174.900 0.095 0.000 0.994 27 G CA 0.615 45.778 45.100 0.105 0.000 0.698 27 G HN 0.623 nan 8.290 nan 0.000 0.521 28 R N -1.185 119.365 120.500 0.083 0.000 2.744 28 R HA 0.625 4.963 4.340 -0.004 0.000 0.279 28 R C -0.640 175.585 176.300 -0.125 0.000 0.977 28 R CA -0.856 55.235 56.100 -0.015 0.000 0.906 28 R CB 2.474 32.702 30.300 -0.120 0.000 1.197 28 R HN 0.080 nan 8.270 nan 0.000 0.463 29 V N 2.999 122.748 119.914 -0.274 0.000 2.435 29 V HA 0.412 4.530 4.120 -0.004 0.000 0.290 29 V C -1.073 174.641 176.094 -0.633 0.000 1.030 29 V CA -0.635 61.475 62.300 -0.317 0.000 0.881 29 V CB 1.017 32.653 31.823 -0.312 0.000 0.983 29 V HN 0.578 nan 8.190 nan 0.000 0.445 30 Y N 1.601 121.798 120.300 -0.172 0.000 2.446 30 Y HA 0.467 5.015 4.550 -0.005 0.000 0.345 30 Y C 0.063 175.799 175.900 -0.274 0.000 0.984 30 Y CA -1.080 56.918 58.100 -0.170 0.000 1.058 30 Y CB 1.597 39.999 38.460 -0.098 0.000 1.220 30 Y HN 0.573 nan 8.280 nan 0.000 0.455 31 D N 3.588 123.882 120.400 -0.176 0.000 2.396 31 D HA 0.215 4.852 4.640 -0.004 0.000 0.225 31 D C -0.216 176.120 176.300 0.060 0.000 1.121 31 D CA 0.022 53.925 54.000 -0.162 0.000 0.853 31 D CB 0.776 41.434 40.800 -0.235 0.000 1.043 31 D HN 0.674 nan 8.370 nan 0.000 0.500 32 L N 3.157 124.418 121.223 0.063 0.000 2.741 32 L HA 0.082 4.420 4.340 -0.004 0.000 0.237 32 L C 1.939 178.843 176.870 0.056 0.000 1.178 32 L CA -0.164 54.640 54.840 -0.061 0.000 0.973 32 L CB 0.042 42.059 42.059 -0.069 0.000 1.255 32 L HN 0.290 nan 8.230 nan 0.000 0.498 33 T N -0.269 114.366 114.554 0.134 0.000 2.685 33 T HA -0.243 4.105 4.350 -0.004 0.000 0.268 33 T C 1.954 176.718 174.700 0.107 0.000 1.034 33 T CA 1.572 63.747 62.100 0.125 0.000 1.149 33 T CB -0.123 68.834 68.868 0.149 0.000 0.860 33 T HN 0.187 nan 8.240 nan 0.000 0.449 34 R N -0.352 120.234 120.500 0.143 0.000 2.276 34 R HA 0.336 4.674 4.340 -0.004 0.000 0.196 34 R C 1.505 177.917 176.300 0.188 0.000 0.961 34 R CA -0.000 56.199 56.100 0.165 0.000 1.024 34 R CB -0.528 29.904 30.300 0.221 0.000 0.940 34 R HN 0.413 nan 8.270 nan 0.000 0.480 35 F N -0.025 119.865 119.950 -0.099 0.000 2.569 35 F HA 0.141 4.665 4.527 -0.004 0.000 0.295 35 F C 1.295 177.058 175.800 -0.061 0.000 1.115 35 F CA 0.370 58.269 58.000 -0.170 0.000 1.450 35 F CB 0.048 38.677 39.000 -0.618 0.000 1.107 35 F HN -0.105 nan 8.300 nan 0.000 0.563 36 L N 0.045 121.245 121.223 -0.037 0.000 2.034 36 L HA -0.354 3.983 4.340 -0.004 0.000 0.217 36 L C 2.446 179.238 176.870 -0.130 0.000 1.077 36 L CA 2.155 56.945 54.840 -0.084 0.000 0.769 36 L CB -1.030 41.021 42.059 -0.013 0.000 0.890 36 L HN 0.289 nan 8.230 nan 0.000 0.435 37 S N -2.153 113.488 115.700 -0.098 0.000 2.528 37 S HA -0.031 4.437 4.470 -0.004 0.000 0.219 37 S C 1.500 176.020 174.600 -0.133 0.000 0.985 37 S CA 0.201 58.349 58.200 -0.086 0.000 0.914 37 S CB 0.129 63.310 63.200 -0.033 0.000 0.776 37 S HN 0.428 nan 8.310 nan 0.000 0.526 38 E N 0.653 120.715 120.200 -0.230 0.000 2.452 38 E HA 0.090 4.437 4.350 -0.004 0.000 0.197 38 E C 0.381 176.728 176.600 -0.421 0.000 1.022 38 E CA -0.197 56.064 56.400 -0.231 0.000 0.890 38 E CB 0.050 29.710 29.700 -0.066 0.000 0.918 38 E HN 0.643 nan 8.360 nan 0.000 0.496 39 H N 1.431 119.956 119.070 -0.908 0.000 3.107 39 H HA -0.023 4.531 4.556 -0.004 0.000 0.301 39 H C -1.777 173.385 175.328 -0.277 0.000 0.981 39 H CA -1.165 54.373 56.048 -0.851 0.000 1.443 39 H CB 1.086 30.412 29.762 -0.727 0.000 1.479 39 H HN -0.029 nan 8.280 nan 0.000 0.564 40 P HA -0.057 nan 4.420 nan 0.000 0.222 40 P C 1.275 178.256 177.300 -0.531 0.000 1.147 40 P CA 1.275 64.160 63.100 -0.358 0.000 0.790 40 P CB 0.136 31.734 31.700 -0.169 0.000 0.780 41 G N -1.357 106.726 108.800 -1.194 0.000 2.920 41 G HA2 0.375 4.333 3.960 -0.004 0.000 0.208 41 G HA3 0.375 4.333 3.960 -0.004 0.000 0.208 41 G C 0.593 175.352 174.900 -0.235 0.000 1.159 41 G CA 0.338 45.054 45.100 -0.640 0.000 0.784 41 G HN 0.560 nan 8.290 nan 0.000 0.535 42 G N -0.374 108.296 108.800 -0.215 0.000 2.663 42 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.686 42 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.686 42 G C 0.263 175.261 174.900 0.163 0.000 1.246 42 G CA 0.223 45.327 45.100 0.007 0.000 0.795 42 G HN 0.280 nan 8.290 nan 0.000 0.627 43 E N -0.162 120.071 120.200 0.055 0.000 2.158 43 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 43 E C 2.039 178.665 176.600 0.042 0.000 0.982 43 E CA 1.519 57.941 56.400 0.037 0.000 0.823 43 E CB -0.030 29.670 29.700 -0.001 0.000 0.766 43 E HN 0.511 nan 8.360 nan 0.000 0.468 44 E N 0.531 120.756 120.200 0.042 0.000 2.085 44 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 44 E C 2.065 178.691 176.600 0.044 0.000 0.994 44 E CA 1.990 58.410 56.400 0.034 0.000 0.801 44 E CB -0.323 29.392 29.700 0.026 0.000 0.743 44 E HN 0.297 nan 8.360 nan 0.000 0.453 45 V N -0.863 119.094 119.914 0.072 0.000 2.626 45 V HA -0.154 3.964 4.120 -0.004 0.000 0.252 45 V C 2.313 178.438 176.094 0.051 0.000 1.067 45 V CA 1.630 63.976 62.300 0.076 0.000 1.081 45 V CB -0.742 31.157 31.823 0.126 0.000 0.686 45 V HN 0.220 nan 8.190 nan 0.000 0.468 46 L N -0.408 120.832 121.223 0.028 0.000 2.127 46 L HA 0.061 4.399 4.340 -0.004 0.000 0.203 46 L C 2.936 179.811 176.870 0.009 0.000 1.080 46 L CA 1.590 56.425 54.840 -0.010 0.000 0.768 46 L CB -0.706 41.319 42.059 -0.056 0.000 0.924 46 L HN 0.225 nan 8.230 nan 0.000 0.444 47 R N 0.905 121.413 120.500 0.013 0.000 2.091 47 R HA -0.229 4.108 4.340 -0.004 0.000 0.238 47 R C 2.147 178.455 176.300 0.013 0.000 1.136 47 R CA 1.852 57.959 56.100 0.011 0.000 0.959 47 R CB -0.174 30.132 30.300 0.010 0.000 0.856 47 R HN 0.370 nan 8.270 nan 0.000 0.437 48 E N 0.216 120.427 120.200 0.018 0.000 2.097 48 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 48 E C 0.916 177.527 176.600 0.018 0.000 1.000 48 E CA 1.443 57.854 56.400 0.018 0.000 0.804 48 E CB 0.137 29.852 29.700 0.025 0.000 0.740 48 E HN 0.492 nan 8.360 nan 0.000 0.454 49 Q N -0.396 119.418 119.800 0.022 0.000 2.189 49 Q HA 0.286 4.623 4.340 -0.004 0.000 0.221 49 Q C -0.496 175.519 176.000 0.023 0.000 0.848 49 Q CA -0.353 55.464 55.803 0.023 0.000 1.007 49 Q CB 1.340 30.096 28.738 0.030 0.000 1.116 49 Q HN 0.119 nan 8.270 nan 0.000 0.481 50 A N 0.239 123.070 122.820 0.019 0.000 2.511 50 A HA 0.384 4.701 4.320 -0.004 0.000 0.242 50 A C 1.328 178.923 177.584 0.019 0.000 1.069 50 A CA 0.945 52.996 52.037 0.022 0.000 0.763 50 A CB -0.243 18.762 19.000 0.009 0.000 1.001 50 A HN 0.598 nan 8.150 nan 0.000 0.498 51 G N 0.237 109.059 108.800 0.037 0.000 2.168 51 G HA2 0.147 4.105 3.960 -0.004 0.000 0.263 51 G HA3 0.147 4.105 3.960 -0.004 0.000 0.263 51 G C 0.470 175.395 174.900 0.042 0.000 0.977 51 G CA 0.993 46.110 45.100 0.029 0.000 0.659 51 G HN 2.215 nan 8.290 nan 0.000 0.533 52 A N -1.031 121.816 122.820 0.046 0.000 2.414 52 A HA 0.722 5.039 4.320 -0.004 0.000 0.278 52 A C -0.552 177.058 177.584 0.043 0.000 1.228 52 A CA 0.149 52.210 52.037 0.041 0.000 0.857 52 A CB 1.086 20.103 19.000 0.028 0.000 1.389 52 A HN 0.289 nan 8.150 nan 0.000 0.452 53 D N 0.526 120.946 120.400 0.033 0.000 2.380 53 D HA 0.478 5.116 4.640 -0.004 0.000 0.230 53 D C 0.328 176.630 176.300 0.003 0.000 1.154 53 D CA 0.351 54.363 54.000 0.019 0.000 0.859 53 D CB 1.164 41.975 40.800 0.019 0.000 1.045 53 D HN 0.520 nan 8.370 nan 0.000 0.495 54 A N 3.328 126.141 122.820 -0.011 0.000 2.507 54 A HA 0.139 4.457 4.320 -0.004 0.000 0.270 54 A C 1.745 179.323 177.584 -0.011 0.000 1.318 54 A CA -0.254 51.785 52.037 0.003 0.000 0.924 54 A CB -0.042 18.971 19.000 0.023 0.000 1.061 54 A HN 0.552 nan 8.150 nan 0.000 0.516 55 T N 0.635 115.135 114.554 -0.089 0.000 2.624 55 T HA -0.185 4.163 4.350 -0.004 0.000 0.268 55 T C 1.781 176.466 174.700 -0.025 0.000 1.041 55 T CA 1.922 63.911 62.100 -0.186 0.000 1.159 55 T CB -0.145 68.527 68.868 -0.327 0.000 0.863 55 T HN 0.528 nan 8.240 nan 0.000 0.434 56 E N 1.050 121.252 120.200 0.004 0.000 2.085 56 E HA -0.072 4.276 4.350 -0.004 0.000 0.194 56 E C 2.627 179.282 176.600 0.093 0.000 0.994 56 E CA 0.974 57.405 56.400 0.051 0.000 0.801 56 E CB -0.557 29.166 29.700 0.038 0.000 0.743 56 E HN 0.383 nan 8.360 nan 0.000 0.453 57 S N 0.543 116.303 115.700 0.100 0.000 2.355 57 S HA -0.108 4.359 4.470 -0.004 0.000 0.222 57 S C 1.672 176.393 174.600 0.201 0.000 1.031 57 S CA 0.827 59.100 58.200 0.123 0.000 0.993 57 S CB -0.382 62.884 63.200 0.110 0.000 0.859 57 S HN 0.288 nan 8.310 nan 0.000 0.453 58 F N 2.633 122.615 119.950 0.053 0.000 2.126 58 F HA -0.148 4.377 4.527 -0.005 0.000 0.299 58 F C 2.319 178.240 175.800 0.201 0.000 1.096 58 F CA 1.495 59.554 58.000 0.098 0.000 1.255 58 F CB -0.094 38.841 39.000 -0.108 0.000 0.997 58 F HN 0.088 nan 8.300 nan 0.000 0.479 59 E N 0.192 120.590 120.200 0.330 0.000 2.152 59 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 59 E C 1.899 178.559 176.600 0.101 0.000 0.983 59 E CA 1.078 57.609 56.400 0.219 0.000 0.818 59 E CB -0.567 29.274 29.700 0.235 0.000 0.758 59 E HN 0.475 nan 8.360 nan 0.000 0.467 60 D N 0.521 120.975 120.400 0.089 0.000 2.123 60 D HA -0.118 4.520 4.640 -0.004 0.000 0.196 60 D C 1.980 178.282 176.300 0.002 0.000 0.992 60 D CA 0.682 54.709 54.000 0.045 0.000 0.833 60 D CB -0.074 40.754 40.800 0.046 0.000 0.954 60 D HN 0.004 nan 8.370 nan 0.000 0.455 61 V N 0.045 119.949 119.914 -0.016 0.000 2.759 61 V HA -0.024 4.094 4.120 -0.004 0.000 0.256 61 V C 1.258 177.227 176.094 -0.208 0.000 1.080 61 V CA 1.052 63.280 62.300 -0.119 0.000 1.101 61 V CB -0.779 30.950 31.823 -0.157 0.000 0.698 61 V HN 0.449 nan 8.190 nan 0.000 0.477 62 G N 0.514 109.224 108.800 -0.151 0.000 2.422 62 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.290 62 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.290 62 G C -0.269 174.478 174.900 -0.255 0.000 1.059 62 G CA 0.016 45.030 45.100 -0.143 0.000 1.242 62 G HN 0.624 nan 8.290 nan 0.000 0.520 63 H N 0.373 119.235 119.070 -0.345 0.000 2.679 63 H HA 0.561 5.115 4.556 -0.004 0.000 0.369 63 H C 1.309 176.543 175.328 -0.156 0.000 1.178 63 H CA 0.716 56.560 56.048 -0.339 0.000 1.419 63 H CB 1.015 30.351 29.762 -0.709 0.000 1.458 63 H HN 0.648 nan 8.280 nan 0.000 0.605 64 S N 1.657 117.373 115.700 0.028 0.000 2.652 64 S HA 0.191 4.658 4.470 -0.004 0.000 0.270 64 S C -1.747 172.896 174.600 0.073 0.000 1.243 64 S CA -1.278 56.943 58.200 0.035 0.000 0.999 64 S CB 1.611 64.824 63.200 0.023 0.000 0.973 64 S HN 0.380 nan 8.310 nan 0.000 0.544 65 P HA -0.146 nan 4.420 nan 0.000 0.216 65 P C 0.791 178.129 177.300 0.064 0.000 1.154 65 P CA 1.484 64.618 63.100 0.056 0.000 0.865 65 P CB -0.081 31.640 31.700 0.035 0.000 0.789 66 D N -0.814 119.623 120.400 0.062 0.000 2.178 66 D HA -0.125 4.513 4.640 -0.004 0.000 0.201 66 D C 1.865 178.224 176.300 0.097 0.000 0.980 66 D CA 1.403 55.443 54.000 0.067 0.000 0.842 66 D CB -0.289 40.548 40.800 0.061 0.000 0.948 66 D HN 0.154 nan 8.370 nan 0.000 0.472 67 A N 1.604 124.502 122.820 0.130 0.000 1.897 67 A HA -0.141 4.176 4.320 -0.004 0.000 0.215 67 A C 2.219 179.907 177.584 0.173 0.000 1.181 67 A CA 0.817 52.966 52.037 0.187 0.000 0.620 67 A CB -0.385 18.773 19.000 0.264 0.000 0.821 67 A HN 0.077 nan 8.150 nan 0.000 0.443 68 R N -0.634 119.977 120.500 0.185 0.000 2.096 68 R HA -0.157 4.181 4.340 -0.004 0.000 0.235 68 R C 2.166 178.489 176.300 0.038 0.000 1.127 68 R CA 1.531 57.723 56.100 0.153 0.000 0.968 68 R CB -0.210 30.179 30.300 0.148 0.000 0.861 68 R HN 0.626 nan 8.270 nan 0.000 0.440 69 E N 1.062 121.287 120.200 0.041 0.000 2.152 69 E HA -0.141 4.207 4.350 -0.004 0.000 0.192 69 E C 1.821 178.420 176.600 -0.002 0.000 0.983 69 E CA 1.028 57.435 56.400 0.012 0.000 0.818 69 E CB -0.070 29.642 29.700 0.021 0.000 0.758 69 E HN 0.199 nan 8.360 nan 0.000 0.467 70 M N -0.334 119.276 119.600 0.017 0.000 2.374 70 M HA -0.045 4.433 4.480 -0.004 0.000 0.264 70 M C 1.569 177.846 176.300 -0.039 0.000 1.067 70 M CA 0.876 56.181 55.300 0.008 0.000 1.103 70 M CB 0.042 32.686 32.600 0.073 0.000 1.402 70 M HN 0.219 nan 8.290 nan 0.000 0.444 71 L N 0.192 121.355 121.223 -0.100 0.000 2.042 71 L HA -0.276 4.062 4.340 -0.004 0.000 0.210 71 L C 2.259 179.149 176.870 0.033 0.000 1.076 71 L CA 1.516 56.230 54.840 -0.210 0.000 0.749 71 L CB -0.606 41.162 42.059 -0.486 0.000 0.893 71 L HN 0.295 nan 8.230 nan 0.000 0.432 72 K N -0.315 120.097 120.400 0.020 0.000 2.127 72 K HA -0.320 3.998 4.320 -0.004 0.000 0.208 72 K C 2.045 178.658 176.600 0.022 0.000 1.047 72 K CA 1.898 58.220 56.287 0.057 0.000 0.927 72 K CB -0.285 32.209 32.500 -0.011 0.000 0.716 72 K HN 0.386 nan 8.250 nan 0.000 0.450 73 Q N 0.080 119.781 119.800 -0.164 0.000 2.226 73 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 73 Q C 0.789 176.521 176.000 -0.447 0.000 0.975 73 Q CA 1.395 56.968 55.803 -0.384 0.000 0.866 73 Q CB 0.141 28.491 28.738 -0.646 0.000 0.915 73 Q HN 0.452 nan 8.270 nan 0.000 0.440 74 Y N -1.451 118.890 120.300 0.068 0.000 2.458 74 Y HA 0.120 4.668 4.550 -0.003 0.000 0.256 74 Y C -0.270 175.720 175.900 0.151 0.000 1.159 74 Y CA -0.816 57.334 58.100 0.082 0.000 1.261 74 Y CB 0.014 38.487 38.460 0.022 0.000 1.119 74 Y HN 0.100 nan 8.280 nan 0.000 0.524 75 Y N 3.258 123.638 120.300 0.134 0.000 2.650 75 Y HA 0.099 4.647 4.550 -0.004 0.000 0.331 75 Y C 1.045 176.773 175.900 -0.286 0.000 1.165 75 Y CA -0.912 57.040 58.100 -0.247 0.000 1.473 75 Y CB 0.332 38.688 38.460 -0.173 0.000 1.224 75 Y HN 0.285 nan 8.280 nan 0.000 0.533 76 I N 2.807 122.985 120.570 -0.653 0.000 4.240 76 I HA 0.686 4.853 4.170 -0.004 0.000 0.331 76 I C 0.649 176.340 176.117 -0.711 0.000 1.381 76 I CA 0.288 61.187 61.300 -0.669 0.000 1.136 76 I CB 0.357 37.968 38.000 -0.647 0.000 1.137 76 I HN 0.709 nan 8.210 nan 0.000 0.411 77 G N 0.599 108.833 108.800 -0.943 0.000 2.324 77 G HA2 0.198 4.156 3.960 -0.004 0.000 0.293 77 G HA3 0.198 4.156 3.960 -0.004 0.000 0.293 77 G C -2.361 172.433 174.900 -0.175 0.000 1.297 77 G CA -0.603 44.174 45.100 -0.537 0.000 0.853 77 G HN 0.030 nan 8.290 nan 0.000 0.535 78 D N -0.832 119.467 120.400 -0.169 0.000 2.299 78 D HA 0.576 5.213 4.640 -0.004 0.000 0.243 78 D C 0.242 176.635 176.300 0.155 0.000 0.982 78 D CA -0.328 53.655 54.000 -0.027 0.000 0.924 78 D CB 2.076 42.777 40.800 -0.164 0.000 1.238 78 D HN 0.286 nan 8.370 nan 0.000 0.484 79 V N 1.533 121.572 119.914 0.209 0.000 2.555 79 V HA 0.022 4.139 4.120 -0.004 0.000 0.286 79 V C 0.421 176.725 176.094 0.350 0.000 1.044 79 V CA -0.205 62.253 62.300 0.263 0.000 1.026 79 V CB 0.364 32.297 31.823 0.185 0.000 0.981 79 V HN 0.540 nan 8.190 nan 0.000 0.480 80 H N 7.985 127.208 119.070 0.255 0.000 3.140 80 H HA -0.024 4.529 4.556 -0.004 0.000 0.316 80 H C -1.630 173.719 175.328 0.036 0.000 0.986 80 H CA -0.408 55.717 56.048 0.127 0.000 1.397 80 H CB 0.830 30.632 29.762 0.066 0.000 1.377 80 H HN 0.440 nan 8.280 nan 0.000 0.585 81 P HA -0.236 nan 4.420 nan 0.000 0.218 81 P C 0.789 178.115 177.300 0.042 0.000 1.152 81 P CA 2.097 65.103 63.100 -0.158 0.000 0.857 81 P CB 0.123 31.623 31.700 -0.333 0.000 0.787 82 N N -1.500 117.357 118.700 0.262 0.000 2.364 82 N HA -0.123 4.615 4.740 -0.004 0.000 0.183 82 N C 0.805 176.403 175.510 0.148 0.000 1.022 82 N CA 0.694 53.880 53.050 0.226 0.000 0.883 82 N CB -0.180 38.458 38.487 0.252 0.000 0.965 82 N HN 0.062 nan 8.380 nan 0.000 0.438 83 D N -0.077 120.428 120.400 0.175 0.000 2.340 83 D HA 0.096 4.734 4.640 -0.004 0.000 0.217 83 D C -0.115 176.245 176.300 0.099 0.000 1.081 83 D CA 0.143 54.215 54.000 0.119 0.000 0.842 83 D CB 0.415 41.294 40.800 0.132 0.000 0.934 83 D HN 0.261 nan 8.370 nan 0.000 0.511 84 L N 1.336 122.615 121.223 0.092 0.000 2.375 84 L HA 0.274 4.612 4.340 -0.004 0.000 0.271 84 L C 0.879 177.784 176.870 0.058 0.000 1.107 84 L CA -0.543 54.342 54.840 0.075 0.000 0.806 84 L CB 1.023 43.124 42.059 0.069 0.000 1.146 84 L HN -0.170 nan 8.230 nan 0.000 0.447 85 K N 1.465 121.897 120.400 0.053 0.000 2.168 85 K HA 0.730 5.048 4.320 -0.004 0.000 0.239 85 K C -2.572 174.052 176.600 0.040 0.000 0.999 85 K CA -1.781 54.532 56.287 0.043 0.000 0.900 85 K CB 0.187 32.711 32.500 0.040 0.000 1.111 85 K HN 0.203 nan 8.250 nan 0.000 0.452 86 P HA 0.124 nan 4.420 nan 0.000 0.271 86 P C -0.915 176.405 177.300 0.034 0.000 1.233 86 P CA -0.466 62.652 63.100 0.030 0.000 0.789 86 P CB 0.475 32.190 31.700 0.024 0.000 0.951 87 K N 0.000 120.419 120.400 0.032 0.000 2.780 87 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 87 K CA 0.000 56.308 56.287 0.035 0.000 0.838 87 K CB 0.000 32.519 32.500 0.032 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543