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 3nm7_1_A DATA FIRST_RESID 8 DATA SEQUENCE ERGEVYSEKL FTESERTYFF NVKENRKGDY FLNIVESKRS PSGDFERHSI DATA SEQUENCE FVYEENINEF ESNLLKAIAV IKQKVSTGSX XXSARHN 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.585 176.600 -0.024 0.000 1.382 8 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 8 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 9 R N 2.378 122.869 120.500 -0.014 0.000 2.401 9 R HA 0.338 4.698 4.340 0.033 0.000 0.299 9 R C 0.802 177.093 176.300 -0.014 0.000 1.064 9 R CA 1.807 57.902 56.100 -0.009 0.000 1.000 9 R CB 0.286 30.587 30.300 0.002 0.000 0.973 9 R HN 0.833 nan 8.270 nan 0.000 0.438 10 G N 3.160 111.946 108.800 -0.024 0.000 2.213 10 G HA2 -0.192 3.788 3.960 0.033 0.000 0.236 10 G HA3 -0.192 3.788 3.960 0.033 0.000 0.236 10 G C -0.372 174.466 174.900 -0.104 0.000 0.991 10 G CA -0.114 44.964 45.100 -0.037 0.000 0.629 10 G HN 0.596 nan 8.290 nan 0.000 0.517 11 E N 0.837 120.977 120.200 -0.099 0.000 2.073 11 E HA 0.520 4.889 4.350 0.033 0.000 0.269 11 E C 1.092 177.614 176.600 -0.130 0.000 0.917 11 E CA -0.345 55.981 56.400 -0.123 0.000 0.757 11 E CB 1.859 31.511 29.700 -0.080 0.000 1.111 11 E HN 0.123 nan 8.360 nan 0.000 0.410 12 V N 2.830 122.622 119.914 -0.205 0.000 2.599 12 V HA -0.013 4.127 4.120 0.033 0.000 0.245 12 V C 0.253 176.339 176.094 -0.012 0.000 1.046 12 V CA 0.945 63.133 62.300 -0.187 0.000 1.065 12 V CB -0.114 31.410 31.823 -0.498 0.000 0.703 12 V HN 0.599 nan 8.190 nan 0.000 0.464 13 Y N -0.858 119.350 120.300 -0.153 0.000 2.519 13 Y HA 0.620 5.192 4.550 0.037 0.000 0.336 13 Y C -0.793 175.077 175.900 -0.050 0.000 1.089 13 Y CA -0.477 57.576 58.100 -0.077 0.000 1.025 13 Y CB 2.072 40.494 38.460 -0.064 0.000 1.318 13 Y HN -0.151 nan 8.280 nan 0.000 0.452 14 S N 4.162 119.599 115.700 -0.438 0.000 2.649 14 S HA 0.525 5.015 4.470 0.033 0.000 0.274 14 S C -2.067 172.303 174.600 -0.383 0.000 1.176 14 S CA -0.448 57.606 58.200 -0.243 0.000 0.988 14 S CB 1.249 64.392 63.200 -0.094 0.000 1.071 14 S HN 0.721 nan 8.310 nan 0.000 0.478 15 E N 2.639 122.741 120.200 -0.163 0.000 2.293 15 E HA 0.522 4.891 4.350 0.033 0.000 0.270 15 E C -1.428 175.213 176.600 0.069 0.000 0.879 15 E CA -0.665 55.683 56.400 -0.088 0.000 0.756 15 E CB 1.559 31.212 29.700 -0.078 0.000 1.208 15 E HN 0.508 nan 8.360 nan 0.000 0.428 16 K N 3.763 124.122 120.400 -0.068 0.000 2.221 16 K HA 0.534 4.874 4.320 0.033 0.000 0.258 16 K C -1.514 174.956 176.600 -0.217 0.000 0.944 16 K CA -0.967 55.109 56.287 -0.352 0.000 0.823 16 K CB 0.971 33.168 32.500 -0.506 0.000 1.113 16 K HN 0.445 nan 8.250 nan 0.000 0.431 17 L N 5.268 126.364 121.223 -0.212 0.000 2.342 17 L HA 0.461 4.821 4.340 0.033 0.000 0.276 17 L C -1.610 175.210 176.870 -0.083 0.000 0.997 17 L CA -0.257 54.590 54.840 0.013 0.000 0.838 17 L CB 0.613 42.851 42.059 0.298 0.000 1.224 17 L HN 0.515 nan 8.230 nan 0.000 0.416 18 F N 2.559 122.512 119.950 0.005 0.000 2.371 18 F HA 0.677 5.224 4.527 0.034 0.000 0.329 18 F C 1.137 176.975 175.800 0.062 0.000 1.107 18 F CA 0.294 58.299 58.000 0.008 0.000 1.137 18 F CB 1.736 40.735 39.000 -0.001 0.000 1.214 18 F HN 0.635 nan 8.300 nan 0.000 0.536 19 T N -2.231 112.490 114.554 0.279 0.000 2.888 19 T HA 0.363 4.732 4.350 0.033 0.000 0.288 19 T C 0.245 175.036 174.700 0.153 0.000 1.063 19 T CA -0.806 61.414 62.100 0.201 0.000 1.010 19 T CB 1.504 70.499 68.868 0.212 0.000 1.214 19 T HN 0.619 nan 8.240 nan 0.000 0.533 20 E N 0.387 120.651 120.200 0.107 0.000 2.494 20 E HA 0.138 4.507 4.350 0.033 0.000 0.193 20 E C 0.717 177.358 176.600 0.069 0.000 1.074 20 E CA -0.130 56.313 56.400 0.073 0.000 0.867 20 E CB 0.194 29.926 29.700 0.053 0.000 0.924 20 E HN 0.664 nan 8.360 nan 0.000 0.502 21 S N 0.350 116.100 115.700 0.084 0.000 2.766 21 S HA 0.113 4.603 4.470 0.033 0.000 0.307 21 S C 0.953 175.592 174.600 0.065 0.000 1.121 21 S CA -0.856 57.384 58.200 0.067 0.000 0.980 21 S CB 1.412 64.655 63.200 0.072 0.000 1.159 21 S HN 0.084 nan 8.310 nan 0.000 0.546 22 E N 0.251 120.475 120.200 0.040 0.000 2.526 22 E HA -0.025 4.344 4.350 0.033 0.000 0.198 22 E C -0.188 176.419 176.600 0.011 0.000 1.091 22 E CA 0.208 56.625 56.400 0.028 0.000 0.880 22 E CB -0.322 29.374 29.700 -0.007 0.000 0.873 22 E HN 0.527 nan 8.360 nan 0.000 0.527 23 R N 0.535 121.024 120.500 -0.018 0.000 2.294 23 R HA 0.435 4.795 4.340 0.033 0.000 0.319 23 R C -0.619 175.521 176.300 -0.266 0.000 0.984 23 R CA -0.263 55.732 56.100 -0.175 0.000 0.861 23 R CB 1.601 31.782 30.300 -0.199 0.000 1.104 23 R HN -0.080 nan 8.270 nan 0.000 0.451 24 T N 2.805 117.128 114.554 -0.385 0.000 2.841 24 T HA 0.453 4.823 4.350 0.033 0.000 0.283 24 T C -1.105 173.196 174.700 -0.664 0.000 1.000 24 T CA -0.597 61.250 62.100 -0.421 0.000 0.977 24 T CB 0.823 69.508 68.868 -0.304 0.000 0.979 24 T HN 0.306 nan 8.240 nan 0.000 0.446 25 Y N 1.002 121.067 120.300 -0.390 0.000 2.485 25 Y HA 0.713 5.283 4.550 0.033 0.000 0.345 25 Y C -0.600 174.809 175.900 -0.819 0.000 0.998 25 Y CA -1.394 56.438 58.100 -0.446 0.000 1.059 25 Y CB 1.420 39.661 38.460 -0.365 0.000 1.234 25 Y HN 0.548 nan 8.280 nan 0.000 0.461 26 F N 1.971 121.710 119.950 -0.351 0.000 2.540 26 F HA 0.585 5.131 4.527 0.031 0.000 0.317 26 F C -1.206 174.289 175.800 -0.508 0.000 1.104 26 F CA -1.023 56.811 58.000 -0.277 0.000 0.913 26 F CB 1.360 40.242 39.000 -0.197 0.000 1.170 26 F HN 0.225 nan 8.300 nan 0.000 0.450 27 F N 2.737 122.781 119.950 0.156 0.000 2.434 27 F HA 0.444 4.988 4.527 0.029 0.000 0.355 27 F C -0.357 175.549 175.800 0.178 0.000 1.115 27 F CA -0.853 57.235 58.000 0.146 0.000 1.010 27 F CB 0.991 40.096 39.000 0.174 0.000 1.234 27 F HN 0.334 nan 8.300 nan 0.000 0.439 28 N N 2.162 120.974 118.700 0.186 0.000 2.269 28 N HA 0.605 5.365 4.740 0.033 0.000 0.304 28 N C -1.268 174.257 175.510 0.026 0.000 1.072 28 N CA -0.579 52.536 53.050 0.107 0.000 0.802 28 N CB 2.920 41.397 38.487 -0.018 0.000 1.348 28 N HN 0.178 nan 8.380 nan 0.000 0.484 29 V N 2.012 121.927 119.914 0.002 0.000 2.407 29 V HA 0.394 4.534 4.120 0.033 0.000 0.291 29 V C -0.058 175.812 176.094 -0.373 0.000 1.018 29 V CA -0.623 61.566 62.300 -0.184 0.000 0.842 29 V CB 1.297 33.026 31.823 -0.156 0.000 0.996 29 V HN 0.503 nan 8.190 nan 0.000 0.426 30 K N 2.745 122.758 120.400 -0.645 0.000 2.281 30 K HA 0.654 4.994 4.320 0.033 0.000 0.242 30 K C -0.634 175.517 176.600 -0.748 0.000 0.971 30 K CA -0.746 55.093 56.287 -0.747 0.000 0.834 30 K CB 2.506 34.455 32.500 -0.919 0.000 1.181 30 K HN 0.721 nan 8.250 nan 0.000 0.435 31 E N 1.890 121.860 120.200 -0.383 0.000 2.171 31 E HA 0.104 4.473 4.350 0.033 0.000 0.271 31 E C -0.713 175.981 176.600 0.156 0.000 0.916 31 E CA -0.807 55.571 56.400 -0.037 0.000 0.774 31 E CB 0.800 30.502 29.700 0.003 0.000 1.128 31 E HN 0.595 nan 8.360 nan 0.000 0.403 32 N N 2.991 121.899 118.700 0.347 0.000 2.431 32 N HA 0.037 4.797 4.740 0.033 0.000 0.289 32 N C 0.894 176.516 175.510 0.187 0.000 1.277 32 N CA -0.270 52.983 53.050 0.339 0.000 0.972 32 N CB 0.310 39.010 38.487 0.355 0.000 1.143 32 N HN 0.593 nan 8.380 nan 0.000 0.578 33 R N -0.015 120.564 120.500 0.131 0.000 2.105 33 R HA -0.076 4.284 4.340 0.033 0.000 0.239 33 R C 1.135 177.483 176.300 0.080 0.000 1.135 33 R CA 1.760 57.911 56.100 0.085 0.000 0.967 33 R CB -0.223 30.109 30.300 0.053 0.000 0.861 33 R HN 0.667 nan 8.270 nan 0.000 0.442 34 K N -0.947 119.505 120.400 0.086 0.000 2.432 34 K HA 0.175 4.514 4.320 0.033 0.000 0.196 34 K C 0.828 177.480 176.600 0.086 0.000 1.038 34 K CA 0.675 57.005 56.287 0.071 0.000 0.986 34 K CB 0.378 32.912 32.500 0.057 0.000 0.782 34 K HN 0.508 nan 8.250 nan 0.000 0.485 35 G N 2.157 111.035 108.800 0.130 0.000 2.144 35 G HA2 -0.162 3.817 3.960 0.033 0.000 0.218 35 G HA3 -0.162 3.817 3.960 0.033 0.000 0.218 35 G C -0.637 174.372 174.900 0.182 0.000 0.988 35 G CA -0.243 44.949 45.100 0.153 0.000 0.659 35 G HN 0.259 nan 8.290 nan 0.000 0.522 36 D N -0.107 120.420 120.400 0.213 0.000 2.304 36 D HA 0.488 5.148 4.640 0.033 0.000 0.247 36 D C 0.515 177.102 176.300 0.479 0.000 1.089 36 D CA 0.133 54.275 54.000 0.236 0.000 0.910 36 D CB 0.642 41.573 40.800 0.217 0.000 1.199 36 D HN 0.374 nan 8.370 nan 0.000 0.426 37 Y N 0.350 120.738 120.300 0.148 0.000 2.403 37 Y HA 0.464 5.037 4.550 0.038 0.000 0.323 37 Y C 0.193 176.235 175.900 0.237 0.000 1.226 37 Y CA -1.185 56.974 58.100 0.098 0.000 1.235 37 Y CB 1.273 39.744 38.460 0.018 0.000 1.248 37 Y HN 0.271 nan 8.280 nan 0.000 0.489 38 F N 0.545 120.604 119.950 0.182 0.000 2.631 38 F HA 0.611 5.152 4.527 0.023 0.000 0.308 38 F C -2.125 173.644 175.800 -0.053 0.000 1.097 38 F CA -1.466 56.549 58.000 0.024 0.000 0.952 38 F CB 0.863 39.834 39.000 -0.048 0.000 1.307 38 F HN 0.229 nan 8.300 nan 0.000 0.450 39 L N 2.849 124.092 121.223 0.033 0.000 2.325 39 L HA 0.527 4.886 4.340 0.033 0.000 0.279 39 L C -0.945 175.849 176.870 -0.126 0.000 1.054 39 L CA -0.245 54.544 54.840 -0.085 0.000 0.804 39 L CB 1.515 43.489 42.059 -0.142 0.000 1.200 39 L HN 0.906 nan 8.230 nan 0.000 0.436 40 N N 5.223 123.803 118.700 -0.200 0.000 2.461 40 N HA 0.396 5.156 4.740 0.033 0.000 0.284 40 N C -1.650 173.686 175.510 -0.289 0.000 1.049 40 N CA -0.514 52.276 53.050 -0.434 0.000 0.889 40 N CB 1.130 39.316 38.487 -0.501 0.000 1.365 40 N HN 0.614 nan 8.380 nan 0.000 0.499 41 I N 3.016 123.409 120.570 -0.296 0.000 2.354 41 I HA 0.367 4.556 4.170 0.033 0.000 0.292 41 I C -0.357 175.648 176.117 -0.187 0.000 0.989 41 I CA -0.903 60.268 61.300 -0.215 0.000 1.188 41 I CB 1.828 39.764 38.000 -0.106 0.000 1.342 41 I HN 0.139 nan 8.210 nan 0.000 0.457 42 V N 5.469 125.300 119.914 -0.139 0.000 2.540 42 V HA 0.376 4.516 4.120 0.033 0.000 0.302 42 V C -0.222 175.914 176.094 0.071 0.000 1.035 42 V CA -0.698 61.587 62.300 -0.025 0.000 0.873 42 V CB 1.917 33.719 31.823 -0.034 0.000 0.992 42 V HN 0.742 nan 8.190 nan 0.000 0.428 43 E N 2.422 122.676 120.200 0.089 0.000 2.166 43 E HA 0.524 4.894 4.350 0.033 0.000 0.275 43 E C -1.016 175.605 176.600 0.034 0.000 0.941 43 E CA -0.273 56.119 56.400 -0.013 0.000 0.784 43 E CB 1.693 31.441 29.700 0.081 0.000 1.115 43 E HN 0.642 nan 8.360 nan 0.000 0.399 44 S N 4.652 120.345 115.700 -0.013 0.000 2.566 44 S HA 0.269 4.759 4.470 0.033 0.000 0.324 44 S C -0.898 173.756 174.600 0.091 0.000 1.081 44 S CA -0.759 57.500 58.200 0.098 0.000 1.105 44 S CB 0.566 63.889 63.200 0.205 0.000 0.981 44 S HN 0.474 nan 8.310 nan 0.000 0.464 45 K N 3.927 124.397 120.400 0.116 0.000 2.235 45 K HA 0.345 4.684 4.320 0.033 0.000 0.266 45 K C -0.429 176.166 176.600 -0.007 0.000 0.980 45 K CA -0.724 55.600 56.287 0.062 0.000 0.849 45 K CB 0.937 33.485 32.500 0.080 0.000 1.098 45 K HN 0.626 nan 8.250 nan 0.000 0.445 46 R N 2.708 123.138 120.500 -0.118 0.000 2.202 46 R HA 0.099 4.458 4.340 0.033 0.000 0.334 46 R C -0.209 175.927 176.300 -0.273 0.000 1.036 46 R CA -0.208 55.613 56.100 -0.465 0.000 0.878 46 R CB 0.691 30.709 30.300 -0.471 0.000 1.067 46 R HN 0.791 nan 8.270 nan 0.000 0.457 47 S N 4.272 119.810 115.700 -0.270 0.000 2.593 47 S HA 0.168 4.657 4.470 0.033 0.000 0.269 47 S C -1.687 172.831 174.600 -0.137 0.000 1.334 47 S CA -1.191 56.921 58.200 -0.146 0.000 1.015 47 S CB 1.200 64.334 63.200 -0.109 0.000 0.912 47 S HN 0.481 nan 8.310 nan 0.000 0.541 48 P HA -0.170 nan 4.420 nan 0.000 0.217 48 P C 1.781 179.040 177.300 -0.068 0.000 1.151 48 P CA 1.837 64.898 63.100 -0.064 0.000 0.849 48 P CB -0.299 31.377 31.700 -0.039 0.000 0.787 49 S N -1.916 113.743 115.700 -0.069 0.000 2.419 49 S HA 0.020 4.510 4.470 0.033 0.000 0.233 49 S C 1.761 176.315 174.600 -0.077 0.000 1.016 49 S CA 1.188 59.352 58.200 -0.059 0.000 0.974 49 S CB -1.342 61.830 63.200 -0.047 0.000 0.786 49 S HN 0.344 nan 8.310 nan 0.000 0.492 50 G N 0.644 109.360 108.800 -0.140 0.000 2.168 50 G HA2 -0.133 3.847 3.960 0.033 0.000 0.197 50 G HA3 -0.133 3.847 3.960 0.033 0.000 0.197 50 G C -0.525 174.212 174.900 -0.271 0.000 0.997 50 G CA -0.041 44.943 45.100 -0.192 0.000 0.658 50 G HN 0.537 nan 8.290 nan 0.000 0.513 51 D N -0.085 120.177 120.400 -0.231 0.000 2.313 51 D HA 0.538 5.197 4.640 0.033 0.000 0.247 51 D C -0.182 175.922 176.300 -0.327 0.000 1.094 51 D CA 0.228 54.135 54.000 -0.155 0.000 0.925 51 D CB 0.814 41.578 40.800 -0.059 0.000 1.188 51 D HN 0.060 nan 8.370 nan 0.000 0.430 52 F N 0.844 120.785 119.950 -0.015 0.000 2.411 52 F HA 0.200 4.746 4.527 0.032 0.000 0.352 52 F C 1.056 176.823 175.800 -0.055 0.000 1.123 52 F CA -0.607 57.377 58.000 -0.026 0.000 1.044 52 F CB 1.210 40.194 39.000 -0.026 0.000 1.135 52 F HN 0.011 nan 8.300 nan 0.000 0.461 53 E N 3.836 124.074 120.200 0.065 0.000 2.146 53 E HA 0.358 4.727 4.350 0.033 0.000 0.282 53 E C -0.430 176.078 176.600 -0.153 0.000 0.989 53 E CA -0.696 55.664 56.400 -0.068 0.000 0.799 53 E CB 1.095 30.791 29.700 -0.008 0.000 1.088 53 E HN 0.494 nan 8.360 nan 0.000 0.397 54 R N 2.822 123.156 120.500 -0.277 0.000 2.343 54 R HA 0.301 4.661 4.340 0.033 0.000 0.320 54 R C -0.730 175.311 176.300 -0.432 0.000 0.956 54 R CA -0.657 55.293 56.100 -0.250 0.000 0.836 54 R CB 0.998 31.211 30.300 -0.144 0.000 1.151 54 R HN 0.506 nan 8.270 nan 0.000 0.450 55 H N 0.781 119.856 119.070 0.008 0.000 2.511 55 H HA 0.228 4.803 4.556 0.032 0.000 0.328 55 H C -0.600 174.727 175.328 -0.003 0.000 1.044 55 H CA -0.327 55.731 56.048 0.017 0.000 1.212 55 H CB 2.202 31.982 29.762 0.029 0.000 1.428 55 H HN 0.376 nan 8.280 nan 0.000 0.483 56 S N 4.242 119.991 115.700 0.080 0.000 2.561 56 S HA 0.546 5.035 4.470 0.033 0.000 0.303 56 S C -0.531 174.058 174.600 -0.020 0.000 1.110 56 S CA -0.637 57.547 58.200 -0.027 0.000 1.034 56 S CB 0.523 63.701 63.200 -0.037 0.000 1.010 56 S HN 0.498 nan 8.310 nan 0.000 0.482 57 I N 4.477 124.957 120.570 -0.151 0.000 2.433 57 I HA 0.496 4.686 4.170 0.033 0.000 0.292 57 I C -1.214 174.696 176.117 -0.345 0.000 1.001 57 I CA -0.669 60.571 61.300 -0.100 0.000 1.119 57 I CB 1.619 39.611 38.000 -0.013 0.000 1.289 57 I HN 0.548 nan 8.210 nan 0.000 0.438 58 F N 5.260 125.144 119.950 -0.109 0.000 2.469 58 F HA 0.637 5.180 4.527 0.027 0.000 0.332 58 F C -0.273 175.288 175.800 -0.397 0.000 1.103 58 F CA -0.777 57.074 58.000 -0.249 0.000 0.979 58 F CB 1.946 40.790 39.000 -0.260 0.000 1.137 58 F HN -0.056 nan 8.300 nan 0.000 0.463 59 V N 3.468 123.146 119.914 -0.394 0.000 2.569 59 V HA 0.324 4.464 4.120 0.033 0.000 0.301 59 V C -0.903 174.952 176.094 -0.398 0.000 1.044 59 V CA -1.217 60.838 62.300 -0.408 0.000 0.874 59 V CB 1.118 32.557 31.823 -0.640 0.000 1.002 59 V HN 0.515 nan 8.190 nan 0.000 0.424 60 Y N 1.142 121.478 120.300 0.060 0.000 2.300 60 Y HA 0.221 4.781 4.550 0.017 0.000 0.328 60 Y C 1.693 177.654 175.900 0.101 0.000 1.270 60 Y CA -0.136 58.025 58.100 0.101 0.000 1.352 60 Y CB 0.689 39.170 38.460 0.034 0.000 1.286 60 Y HN 0.739 nan 8.280 nan 0.000 0.536 61 E N 1.151 121.517 120.200 0.276 0.000 2.114 61 E HA -0.294 4.075 4.350 0.033 0.000 0.199 61 E C 1.829 178.509 176.600 0.132 0.000 1.008 61 E CA 1.785 58.293 56.400 0.181 0.000 0.810 61 E CB 0.085 29.893 29.700 0.179 0.000 0.739 61 E HN 0.841 nan 8.360 nan 0.000 0.456 62 E N -0.033 120.250 120.200 0.139 0.000 2.268 62 E HA -0.195 4.175 4.350 0.033 0.000 0.195 62 E C 0.567 177.229 176.600 0.103 0.000 0.995 62 E CA 1.253 57.714 56.400 0.102 0.000 0.836 62 E CB -0.363 29.388 29.700 0.084 0.000 0.763 62 E HN 0.397 nan 8.360 nan 0.000 0.491 63 N N -0.177 118.598 118.700 0.126 0.000 2.204 63 N HA 0.144 4.904 4.740 0.033 0.000 0.219 63 N C 1.122 176.725 175.510 0.154 0.000 1.151 63 N CA -0.272 52.858 53.050 0.133 0.000 0.867 63 N CB 0.362 38.938 38.487 0.147 0.000 1.043 63 N HN -0.034 nan 8.380 nan 0.000 0.516 64 I N 1.614 122.260 120.570 0.127 0.000 2.252 64 I HA -0.195 3.995 4.170 0.033 0.000 0.245 64 I C 1.660 177.876 176.117 0.166 0.000 1.102 64 I CA 1.454 62.837 61.300 0.138 0.000 1.385 64 I CB -0.073 37.983 38.000 0.093 0.000 1.064 64 I HN 0.108 nan 8.210 nan 0.000 0.414 65 N N 0.609 119.378 118.700 0.115 0.000 2.069 65 N HA -0.196 4.564 4.740 0.033 0.000 0.191 65 N C 1.807 177.371 175.510 0.091 0.000 1.031 65 N CA 1.559 54.662 53.050 0.088 0.000 0.852 65 N CB -0.286 38.237 38.487 0.060 0.000 1.018 65 N HN 0.489 nan 8.380 nan 0.000 0.423 66 E N -0.691 119.572 120.200 0.105 0.000 2.107 66 E HA -0.111 4.259 4.350 0.033 0.000 0.191 66 E C 1.582 178.239 176.600 0.095 0.000 0.982 66 E CA 0.382 56.834 56.400 0.086 0.000 0.809 66 E CB -0.162 29.592 29.700 0.089 0.000 0.756 66 E HN 0.286 nan 8.360 nan 0.000 0.459 67 F N 2.255 122.223 119.950 0.030 0.000 2.102 67 F HA -0.212 4.330 4.527 0.026 0.000 0.298 67 F C 2.349 178.161 175.800 0.020 0.000 1.105 67 F CA 1.848 59.866 58.000 0.029 0.000 1.239 67 F CB -0.024 38.997 39.000 0.037 0.000 0.991 67 F HN -0.063 nan 8.300 nan 0.000 0.474 68 E N 0.016 120.306 120.200 0.149 0.000 2.038 68 E HA -0.250 4.119 4.350 0.033 0.000 0.195 68 E C 2.306 178.880 176.600 -0.044 0.000 1.000 68 E CA 1.906 58.341 56.400 0.057 0.000 0.803 68 E CB -0.300 29.458 29.700 0.097 0.000 0.750 68 E HN 0.523 nan 8.360 nan 0.000 0.448 69 S N 0.519 116.205 115.700 -0.023 0.000 2.382 69 S HA -0.131 4.359 4.470 0.033 0.000 0.228 69 S C 1.791 176.346 174.600 -0.075 0.000 1.027 69 S CA 1.138 59.316 58.200 -0.038 0.000 0.991 69 S CB -0.394 62.798 63.200 -0.014 0.000 0.823 69 S HN 0.260 nan 8.310 nan 0.000 0.469 70 N N 1.307 119.938 118.700 -0.115 0.000 2.244 70 N HA 0.018 4.777 4.740 0.033 0.000 0.183 70 N C 1.726 177.113 175.510 -0.205 0.000 1.016 70 N CA 1.220 54.181 53.050 -0.148 0.000 0.866 70 N CB -0.393 37.996 38.487 -0.164 0.000 0.980 70 N HN 0.423 nan 8.380 nan 0.000 0.430 71 L N 1.489 122.532 121.223 -0.301 0.000 2.005 71 L HA -0.059 4.301 4.340 0.033 0.000 0.207 71 L C 2.157 178.940 176.870 -0.145 0.000 1.072 71 L CA 1.237 55.910 54.840 -0.279 0.000 0.744 71 L CB -0.521 41.338 42.059 -0.333 0.000 0.895 71 L HN 0.059 nan 8.230 nan 0.000 0.433 72 L N -0.495 120.664 121.223 -0.107 0.000 2.079 72 L HA -0.261 4.098 4.340 0.033 0.000 0.210 72 L C 2.610 179.442 176.870 -0.062 0.000 1.081 72 L CA 1.599 56.397 54.840 -0.069 0.000 0.752 72 L CB -0.605 41.424 42.059 -0.050 0.000 0.896 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 K N -0.271 120.089 120.400 -0.068 0.000 2.103 73 K HA -0.075 4.264 4.320 0.033 0.000 0.204 73 K C 2.248 178.816 176.600 -0.054 0.000 1.052 73 K CA 1.183 57.438 56.287 -0.054 0.000 0.945 73 K CB -0.169 32.300 32.500 -0.050 0.000 0.722 73 K HN 0.270 nan 8.250 nan 0.000 0.443 74 A N 1.341 124.119 122.820 -0.069 0.000 1.897 74 A HA -0.093 4.247 4.320 0.033 0.000 0.215 74 A C 2.075 179.628 177.584 -0.052 0.000 1.181 74 A CA 1.100 53.100 52.037 -0.061 0.000 0.620 74 A CB -0.478 18.476 19.000 -0.078 0.000 0.821 74 A HN 0.148 nan 8.150 nan 0.000 0.443 75 I N -0.162 120.373 120.570 -0.058 0.000 2.315 75 I HA -0.252 3.938 4.170 0.033 0.000 0.248 75 I C 2.911 179.005 176.117 -0.038 0.000 1.117 75 I CA 0.865 62.136 61.300 -0.048 0.000 1.404 75 I CB -0.260 37.709 38.000 -0.052 0.000 1.071 75 I HN 0.357 nan 8.210 nan 0.000 0.419 76 A N 0.454 123.251 122.820 -0.038 0.000 1.940 76 A HA -0.169 4.171 4.320 0.033 0.000 0.219 76 A C 2.407 179.975 177.584 -0.027 0.000 1.176 76 A CA 1.732 53.750 52.037 -0.031 0.000 0.631 76 A CB -0.916 18.065 19.000 -0.030 0.000 0.814 76 A HN 0.263 nan 8.150 nan 0.000 0.446 77 V N 0.026 119.923 119.914 -0.028 0.000 2.407 77 V HA -0.266 3.874 4.120 0.033 0.000 0.248 77 V C 2.364 178.445 176.094 -0.021 0.000 1.055 77 V CA 2.054 64.340 62.300 -0.023 0.000 1.049 77 V CB -0.634 31.175 31.823 -0.023 0.000 0.662 77 V HN 0.590 nan 8.190 nan 0.000 0.455 78 I N -0.629 119.927 120.570 -0.022 0.000 2.333 78 I HA -0.168 4.021 4.170 0.033 0.000 0.246 78 I C 2.489 178.594 176.117 -0.019 0.000 1.106 78 I CA 1.310 62.599 61.300 -0.019 0.000 1.411 78 I CB -0.407 37.581 38.000 -0.020 0.000 1.082 78 I HN 0.206 nan 8.210 nan 0.000 0.420 79 K N 0.544 120.930 120.400 -0.023 0.000 2.103 79 K HA -0.233 4.107 4.320 0.033 0.000 0.207 79 K C 2.153 178.741 176.600 -0.021 0.000 1.048 79 K CA 1.369 57.643 56.287 -0.023 0.000 0.930 79 K CB -0.188 32.297 32.500 -0.025 0.000 0.716 79 K HN 0.376 nan 8.250 nan 0.000 0.444 80 Q N 0.832 120.620 119.800 -0.020 0.000 2.030 80 Q HA -0.184 4.175 4.340 0.033 0.000 0.204 80 Q C 2.264 178.254 176.000 -0.016 0.000 0.986 80 Q CA 1.473 57.266 55.803 -0.017 0.000 0.843 80 Q CB -0.013 28.715 28.738 -0.016 0.000 0.904 80 Q HN 0.132 nan 8.270 nan 0.000 0.420 81 K N 0.762 121.153 120.400 -0.015 0.000 2.009 81 K HA -0.090 4.249 4.320 0.033 0.000 0.210 81 K C 0.470 177.061 176.600 -0.015 0.000 1.049 81 K CA 0.579 56.858 56.287 -0.013 0.000 0.929 81 K CB -0.587 31.906 32.500 -0.012 0.000 0.714 81 K HN 0.104 nan 8.250 nan 0.000 0.440 82 V N 2.869 122.773 119.914 -0.016 0.000 2.752 82 V HA -0.122 4.017 4.120 0.033 0.000 0.306 82 V C 0.460 176.540 176.094 -0.023 0.000 1.099 82 V CA 0.531 62.820 62.300 -0.018 0.000 1.240 82 V CB 0.526 32.338 31.823 -0.018 0.000 0.887 82 V HN 0.577 nan 8.190 nan 0.000 0.499 83 S N 4.937 120.621 115.700 -0.027 0.000 2.548 83 S HA 0.485 4.974 4.470 0.033 0.000 0.277 83 S C 0.074 174.644 174.600 -0.050 0.000 1.315 83 S CA 0.006 58.184 58.200 -0.036 0.000 1.050 83 S CB 1.350 64.528 63.200 -0.037 0.000 0.918 83 S HN 1.131 nan 8.310 nan 0.000 0.497 84 T N 0.461 114.982 114.554 -0.055 0.000 2.893 84 T HA 0.579 4.949 4.350 0.033 0.000 0.279 84 T C 1.555 176.195 174.700 -0.100 0.000 0.991 84 T CA -0.243 61.818 62.100 -0.064 0.000 0.950 84 T CB 0.391 69.232 68.868 -0.045 0.000 1.223 84 T HN 0.815 nan 8.240 nan 0.000 0.585 85 G N -0.038 108.706 108.800 -0.093 0.000 2.564 85 G HA2 0.283 4.263 3.960 0.033 0.000 0.216 85 G HA3 0.283 4.263 3.960 0.033 0.000 0.216 85 G C 0.281 175.124 174.900 -0.094 0.000 1.124 85 G CA 0.574 45.606 45.100 -0.113 0.000 0.764 85 G HN 0.921 nan 8.290 nan 0.000 0.550 91 A N 4.092 126.929 122.820 0.029 0.000 2.409 91 A HA 0.718 5.058 4.320 0.033 0.000 0.262 91 A C 0.023 177.645 177.584 0.063 0.000 1.113 91 A CA -0.207 51.857 52.037 0.044 0.000 0.790 91 A CB 0.163 19.191 19.000 0.046 0.000 1.046 91 A HN 0.711 nan 8.150 nan 0.000 0.496 92 R N 2.165 122.701 120.500 0.061 0.000 2.388 92 R HA 0.498 4.857 4.340 0.033 0.000 0.314 92 R C -0.517 175.833 176.300 0.082 0.000 0.959 92 R CA -0.578 55.549 56.100 0.045 0.000 0.851 92 R CB 1.149 31.454 30.300 0.008 0.000 1.168 92 R HN 0.996 nan 8.270 nan 0.000 0.472 93 H N 0.585 119.655 119.070 -0.000 0.000 2.570 93 H HA 0.555 5.131 4.556 0.033 0.000 0.342 93 H C 0.280 175.608 175.328 0.000 0.000 1.245 93 H CA -0.779 55.269 56.048 -0.000 0.000 1.318 93 H CB 0.966 30.728 29.762 -0.000 0.000 1.694 93 H HN 0.502 nan 8.280 nan 0.000 0.592 94 N N 0.000 118.711 118.700 0.019 0.000 1.763 94 N HA 0.000 4.760 4.740 0.033 0.000 0.220 94 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 94 N CB 0.000 38.420 38.487 -0.112 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667