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 3mrz_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.293 176.300 -0.011 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 3 V N 1.684 121.590 119.914 -0.013 0.000 1.829 3 V HA -0.416 3.704 4.120 0.000 0.000 0.077 3 V C 1.873 177.967 176.094 0.001 0.000 0.722 3 V CA 2.316 64.613 62.300 -0.004 0.000 1.573 3 V CB -1.614 30.211 31.823 0.003 0.000 1.665 3 V HN 0.927 nan 8.190 nan 0.000 0.866 4 K N 2.215 122.607 120.400 -0.014 0.000 2.442 4 K HA -0.071 4.249 4.320 0.000 0.000 0.198 4 K C 0.987 177.525 176.600 -0.104 0.000 1.044 4 K CA 1.547 57.830 56.287 -0.008 0.000 0.948 4 K CB -0.457 32.031 32.500 -0.020 0.000 0.762 4 K HN 0.845 nan 8.250 nan 0.000 0.472 5 M N 1.016 120.528 119.600 -0.145 0.000 2.245 5 M HA 0.122 4.602 4.480 0.000 0.000 0.312 5 M C -0.093 176.109 176.300 -0.163 0.000 1.070 5 M CA 0.360 55.498 55.300 -0.271 0.000 1.162 5 M CB -0.142 32.379 32.600 -0.131 0.000 1.448 5 M HN 0.280 nan 8.290 nan 0.000 0.446 6 H N -0.012 119.065 119.070 0.013 0.000 4.096 6 H HA 0.582 5.138 4.556 0.000 0.000 0.389 6 H C 0.407 175.731 175.328 -0.007 0.000 1.525 6 H CA -0.536 55.531 56.048 0.032 0.000 1.038 6 H CB -0.590 29.130 29.762 -0.071 0.000 1.365 6 H HN 0.334 nan 8.280 nan 0.000 0.780 7 V N 0.514 120.555 119.914 0.212 0.000 2.270 7 V HA -0.119 4.001 4.120 0.000 0.000 0.196 7 V C 0.765 176.905 176.094 0.078 0.000 0.926 7 V CA 2.028 64.376 62.300 0.080 0.000 1.068 7 V CB -0.979 30.837 31.823 -0.013 0.000 0.681 7 V HN 0.867 nan 8.190 nan 0.000 0.475 8 K N 1.351 121.753 120.400 0.004 0.000 2.399 8 K HA 0.446 4.766 4.320 0.000 0.000 0.247 8 K C -0.005 176.611 176.600 0.026 0.000 1.036 8 K CA -0.618 55.673 56.287 0.008 0.000 0.977 8 K CB 0.404 32.890 32.500 -0.023 0.000 1.272 8 K HN 0.597 nan 8.250 nan 0.000 0.501 9 K N -1.384 119.023 120.400 0.012 0.000 4.224 9 K HA 0.442 4.762 4.320 0.000 0.000 0.287 9 K C 0.057 176.652 176.600 -0.008 0.000 1.001 9 K CA -0.734 55.563 56.287 0.017 0.000 1.773 9 K CB -0.356 32.153 32.500 0.014 0.000 3.230 9 K HN 0.507 nan 8.250 nan 0.000 0.889 10 G N 1.710 110.505 108.800 -0.008 0.000 2.873 10 G HA2 0.495 4.455 3.960 0.000 0.000 0.340 10 G HA3 0.495 4.455 3.960 0.000 0.000 0.340 10 G C -1.365 173.526 174.900 -0.014 0.000 1.171 10 G CA -0.073 45.018 45.100 -0.015 0.000 1.113 10 G HN 0.653 nan 8.290 nan 0.000 0.471 11 D N -0.612 119.778 120.400 -0.017 0.000 3.485 11 D HA 0.236 4.876 4.640 0.000 0.000 0.358 11 D C -0.379 175.911 176.300 -0.016 0.000 1.487 11 D CA -0.525 53.467 54.000 -0.013 0.000 0.922 11 D CB -0.038 40.757 40.800 -0.009 0.000 1.479 11 D HN 0.064 nan 8.370 nan 0.000 0.567 12 T N -0.018 114.530 114.554 -0.011 0.000 2.851 12 T HA 0.579 4.929 4.350 0.000 0.000 0.298 12 T C -0.434 174.258 174.700 -0.012 0.000 0.977 12 T CA -0.206 61.887 62.100 -0.011 0.000 1.126 12 T CB 0.614 69.479 68.868 -0.006 0.000 0.916 12 T HN 0.385 nan 8.240 nan 0.000 0.529 13 V N 3.811 123.717 119.914 -0.014 0.000 2.969 13 V HA 0.440 4.560 4.120 0.000 0.000 0.304 13 V C -0.427 175.661 176.094 -0.009 0.000 1.192 13 V CA -1.030 61.261 62.300 -0.015 0.000 0.962 13 V CB 2.326 34.132 31.823 -0.028 0.000 1.045 13 V HN 0.822 nan 8.190 nan 0.000 0.428 14 L N 4.063 125.284 121.223 -0.003 0.000 2.399 14 L HA 0.826 5.166 4.340 0.000 0.000 0.265 14 L C -0.974 175.901 176.870 0.008 0.000 1.089 14 L CA -0.319 54.525 54.840 0.005 0.000 0.802 14 L CB 1.813 43.878 42.059 0.010 0.000 1.180 14 L HN 0.488 nan 8.230 nan 0.000 0.454 15 V N 3.673 123.599 119.914 0.020 0.000 2.443 15 V HA 0.478 4.598 4.120 0.000 0.000 0.293 15 V C 0.394 176.512 176.094 0.041 0.000 1.021 15 V CA -0.162 62.156 62.300 0.030 0.000 0.848 15 V CB 1.260 33.106 31.823 0.039 0.000 0.998 15 V HN 0.876 nan 8.190 nan 0.000 0.424 16 A N 3.146 125.988 122.820 0.037 0.000 2.708 16 A HA 0.379 4.699 4.320 0.000 0.000 0.293 16 A C 1.601 179.208 177.584 0.038 0.000 1.303 16 A CA 0.436 52.494 52.037 0.034 0.000 0.949 16 A CB -0.102 18.913 19.000 0.025 0.000 1.121 16 A HN 0.886 nan 8.150 nan 0.000 0.542 17 S N -0.315 115.418 115.700 0.055 0.000 2.407 17 S HA 0.337 4.807 4.470 0.000 0.000 0.192 17 S C 1.381 176.010 174.600 0.049 0.000 1.169 17 S CA 1.319 59.554 58.200 0.059 0.000 1.496 17 S CB -0.599 62.654 63.200 0.088 0.000 0.918 17 S HN 1.005 nan 8.310 nan 0.000 0.388 18 G N 0.282 109.122 108.800 0.067 0.000 3.125 18 G HA2 0.236 4.196 3.960 0.000 0.000 0.136 18 G HA3 0.236 4.196 3.960 0.000 0.000 0.136 18 G C 0.762 175.664 174.900 0.002 0.000 1.411 18 G CA -0.088 45.031 45.100 0.032 0.000 1.130 18 G HN 0.387 nan 8.290 nan 0.000 0.701 19 K N -0.333 120.061 120.400 -0.009 0.000 2.360 19 K HA -0.002 4.318 4.320 0.000 0.000 0.201 19 K C -0.010 176.313 176.600 -0.462 0.000 1.046 19 K CA 1.086 57.247 56.287 -0.211 0.000 0.940 19 K CB -0.122 32.251 32.500 -0.213 0.000 0.748 19 K HN 0.445 nan 8.250 nan 0.000 0.465 20 Y N 1.084 121.386 120.300 0.004 0.000 2.577 20 Y HA 0.126 4.676 4.550 0.000 0.000 0.307 20 Y C -0.426 175.476 175.900 0.003 0.000 0.940 20 Y CA -1.149 56.953 58.100 0.004 0.000 1.132 20 Y CB 0.146 38.608 38.460 0.004 0.000 1.184 20 Y HN -0.105 nan 8.280 nan 0.000 0.611 21 K N -0.875 119.573 120.400 0.080 0.000 2.336 21 K HA 0.465 4.785 4.320 0.000 0.000 0.262 21 K C 1.345 177.976 176.600 0.052 0.000 0.992 21 K CA 0.577 56.898 56.287 0.056 0.000 0.927 21 K CB 0.556 33.070 32.500 0.023 0.000 0.956 21 K HN 0.418 nan 8.250 nan 0.000 0.495 22 G N 0.945 109.770 108.800 0.041 0.000 2.451 22 G HA2 -0.366 3.594 3.960 0.000 0.000 0.253 22 G HA3 -0.366 3.594 3.960 0.000 0.000 0.253 22 G C 0.362 175.285 174.900 0.038 0.000 1.033 22 G CA 0.587 45.707 45.100 0.033 0.000 0.633 22 G HN 0.703 nan 8.290 nan 0.000 0.537 23 R N -0.161 120.374 120.500 0.058 0.000 2.924 23 R HA 0.400 4.740 4.340 0.000 0.000 0.272 23 R C -0.000 176.322 176.300 0.037 0.000 1.012 23 R CA 0.858 56.994 56.100 0.060 0.000 1.171 23 R CB 0.450 30.812 30.300 0.103 0.000 1.086 23 R HN 0.270 nan 8.270 nan 0.000 0.489 24 V N -0.734 119.196 119.914 0.026 0.000 3.049 24 V HA 0.770 4.890 4.120 0.000 0.000 0.309 24 V C 0.063 176.159 176.094 0.003 0.000 1.148 24 V CA -0.591 61.716 62.300 0.011 0.000 0.990 24 V CB 2.322 34.151 31.823 0.010 0.000 1.039 24 V HN 1.037 nan 8.190 nan 0.000 0.430 25 G N 1.519 110.314 108.800 -0.007 0.000 2.387 25 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 25 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 25 G C -1.813 173.075 174.900 -0.020 0.000 1.509 25 G CA -0.885 44.207 45.100 -0.014 0.000 0.806 25 G HN 0.702 nan 8.290 nan 0.000 0.546 26 K N 0.340 120.727 120.400 -0.020 0.000 2.322 26 K HA 0.454 4.774 4.320 0.000 0.000 0.283 26 K C 0.696 177.278 176.600 -0.031 0.000 1.042 26 K CA -0.508 55.766 56.287 -0.022 0.000 0.958 26 K CB 0.912 33.401 32.500 -0.018 0.000 0.984 26 K HN 0.694 nan 8.250 nan 0.000 0.473 27 V N 3.210 123.103 119.914 -0.034 0.000 2.387 27 V HA 0.105 4.225 4.120 0.000 0.000 0.260 27 V C 0.956 177.028 176.094 -0.038 0.000 1.054 27 V CA -0.263 62.011 62.300 -0.044 0.000 0.967 27 V CB 0.306 32.098 31.823 -0.052 0.000 1.036 27 V HN 0.916 nan 8.190 nan 0.000 0.481 28 K N 2.261 122.637 120.400 -0.039 0.000 2.296 28 K HA 0.171 4.491 4.320 0.000 0.000 0.200 28 K C 0.535 177.115 176.600 -0.033 0.000 1.048 28 K CA 0.645 56.912 56.287 -0.033 0.000 0.966 28 K CB 0.405 32.886 32.500 -0.033 0.000 0.754 28 K HN 0.649 nan 8.250 nan 0.000 0.466 29 E N 0.112 120.288 120.200 -0.040 0.000 2.392 29 E HA 0.356 4.706 4.350 0.000 0.000 0.279 29 E C -2.043 174.530 176.600 -0.045 0.000 0.964 29 E CA -0.953 55.425 56.400 -0.037 0.000 0.777 29 E CB 2.546 32.224 29.700 -0.037 0.000 1.249 29 E HN -0.038 nan 8.360 nan 0.000 0.449 30 V N 4.245 124.139 119.914 -0.034 0.000 2.555 30 V HA 0.279 4.399 4.120 0.000 0.000 0.283 30 V C -0.682 175.408 176.094 -0.008 0.000 1.020 30 V CA -0.711 61.570 62.300 -0.033 0.000 0.883 30 V CB 0.858 32.682 31.823 0.003 0.000 1.030 30 V HN 0.640 nan 8.190 nan 0.000 0.448 31 L N 4.348 125.557 121.223 -0.022 0.000 2.268 31 L HA 0.574 4.914 4.340 0.000 0.000 0.289 31 L C -1.419 175.461 176.870 0.018 0.000 1.064 31 L CA -1.329 53.508 54.840 -0.006 0.000 0.824 31 L CB 0.882 42.933 42.059 -0.013 0.000 1.202 31 L HN 0.274 nan 8.230 nan 0.000 0.433 32 P HA -0.068 nan 4.420 nan 0.000 0.220 32 P C 1.055 178.402 177.300 0.078 0.000 1.152 32 P CA 1.082 64.215 63.100 0.054 0.000 0.812 32 P CB 0.367 32.036 31.700 -0.052 0.000 0.792 33 K N 0.816 121.243 120.400 0.045 0.000 2.020 33 K HA -0.144 4.176 4.320 0.000 0.000 0.212 33 K C 1.993 178.638 176.600 0.075 0.000 1.050 33 K CA 1.655 57.972 56.287 0.049 0.000 0.929 33 K CB -0.282 32.233 32.500 0.025 0.000 0.714 33 K HN 0.194 nan 8.250 nan 0.000 0.443 34 K N -0.366 120.073 120.400 0.064 0.000 2.444 34 K HA -0.020 4.300 4.320 0.000 0.000 0.193 34 K C -0.547 176.126 176.600 0.122 0.000 1.024 34 K CA -0.103 56.228 56.287 0.073 0.000 1.077 34 K CB 0.038 32.563 32.500 0.041 0.000 0.833 34 K HN 0.157 nan 8.250 nan 0.000 0.517 35 Y N 0.454 120.734 120.300 -0.033 0.000 3.001 35 Y HA -0.368 4.182 4.550 -0.000 0.000 0.187 35 Y C -0.795 174.956 175.900 -0.248 0.000 1.462 35 Y CA 0.216 58.264 58.100 -0.087 0.000 0.936 35 Y CB -1.106 37.285 38.460 -0.115 0.000 1.337 35 Y HN 0.213 nan 8.280 nan 0.000 0.428 36 A N 1.235 123.919 122.820 -0.227 0.000 2.604 36 A HA 0.832 5.152 4.320 0.000 0.000 0.295 36 A C -0.883 176.587 177.584 -0.190 0.000 1.067 36 A CA -0.335 51.571 52.037 -0.217 0.000 0.683 36 A CB 1.173 20.123 19.000 -0.083 0.000 1.281 36 A HN 1.407 nan 8.150 nan 0.000 0.407 37 V N -0.796 119.011 119.914 -0.177 0.000 3.001 37 V HA 0.845 4.965 4.120 0.000 0.000 0.314 37 V C -0.593 175.444 176.094 -0.096 0.000 1.099 37 V CA -0.929 61.286 62.300 -0.141 0.000 0.989 37 V CB 1.695 33.412 31.823 -0.176 0.000 1.040 37 V HN 0.764 nan 8.190 nan 0.000 0.434 38 I N 2.929 123.451 120.570 -0.080 0.000 2.336 38 I HA 0.575 4.745 4.170 0.000 0.000 0.292 38 I C 0.253 176.326 176.117 -0.073 0.000 0.991 38 I CA -0.411 60.845 61.300 -0.072 0.000 1.227 38 I CB 1.487 39.451 38.000 -0.060 0.000 1.366 38 I HN 0.588 nan 8.210 nan 0.000 0.466 39 V N 4.849 124.713 119.914 -0.084 0.000 6.522 39 V HA 0.392 4.512 4.120 0.000 0.000 0.165 39 V C 0.559 176.600 176.094 -0.089 0.000 1.400 39 V CA -0.276 61.976 62.300 -0.080 0.000 1.067 39 V CB 0.482 32.258 31.823 -0.079 0.000 2.145 39 V HN 0.687 nan 8.190 nan 0.000 0.311 40 E N -0.202 119.933 120.200 -0.109 0.000 2.712 40 E HA 0.241 4.591 4.350 0.000 0.000 0.221 40 E C 1.041 177.522 176.600 -0.198 0.000 0.943 40 E CA 0.717 57.048 56.400 -0.115 0.000 1.259 40 E CB 0.898 30.560 29.700 -0.063 0.000 1.167 40 E HN 0.615 nan 8.360 nan 0.000 0.569 41 G N 1.327 109.950 108.800 -0.295 0.000 2.670 41 G HA2 -0.042 3.918 3.960 0.000 0.000 0.215 41 G HA3 -0.042 3.918 3.960 0.000 0.000 0.215 41 G C 0.590 174.669 174.900 -1.368 0.000 1.359 41 G CA 0.056 44.769 45.100 -0.645 0.000 0.897 41 G HN 0.061 nan 8.290 nan 0.000 0.552 42 V N 2.728 122.035 119.914 -1.011 0.000 2.442 42 V HA 0.105 4.225 4.120 0.000 0.000 0.272 42 V C -0.734 175.147 176.094 -0.355 0.000 0.989 42 V CA 0.231 62.123 62.300 -0.680 0.000 1.123 42 V CB -0.600 31.110 31.823 -0.189 0.000 1.008 42 V HN 0.371 nan 8.190 nan 0.000 0.469 43 N N 5.710 124.258 118.700 -0.253 0.000 2.540 43 N HA 0.494 5.234 4.740 0.000 0.000 0.275 43 N C -0.975 174.550 175.510 0.026 0.000 1.053 43 N CA -0.543 52.456 53.050 -0.085 0.000 0.876 43 N CB 2.002 40.440 38.487 -0.081 0.000 1.284 43 N HN 0.299 nan 8.380 nan 0.000 0.518 44 I N 0.920 121.500 120.570 0.018 0.000 2.607 44 I HA 0.412 4.582 4.170 0.000 0.000 0.305 44 I C 0.526 176.651 176.117 0.014 0.000 0.995 44 I CA -1.089 60.233 61.300 0.037 0.000 1.148 44 I CB 1.629 39.647 38.000 0.031 0.000 1.323 44 I HN 0.037 nan 8.210 nan 0.000 0.461 45 V N 4.380 124.308 119.914 0.023 0.000 2.427 45 V HA 0.165 4.285 4.120 0.000 0.000 0.268 45 V C 0.518 176.542 176.094 -0.117 0.000 1.046 45 V CA -0.624 61.676 62.300 0.001 0.000 0.970 45 V CB 0.520 32.402 31.823 0.098 0.000 1.001 45 V HN 0.644 nan 8.190 nan 0.000 0.476 46 K N 4.694 124.978 120.400 -0.193 0.000 2.248 46 K HA 0.333 4.653 4.320 0.000 0.000 0.281 46 K C 0.783 176.991 176.600 -0.653 0.000 1.054 46 K CA -0.557 55.556 56.287 -0.290 0.000 0.903 46 K CB 0.846 33.236 32.500 -0.182 0.000 1.077 46 K HN 0.615 nan 8.250 nan 0.000 0.474 47 K N 2.335 122.293 120.400 -0.737 0.000 2.186 47 K HA 0.051 4.371 4.320 0.000 0.000 0.202 47 K C 0.673 176.946 176.600 -0.546 0.000 1.052 47 K CA 0.310 55.877 56.287 -1.200 0.000 0.965 47 K CB 0.008 32.193 32.500 -0.525 0.000 0.746 47 K HN 0.603 nan 8.250 nan 0.000 0.457 48 A N 1.546 124.194 122.820 -0.287 0.000 2.587 48 A HA 0.004 4.324 4.320 0.000 0.000 0.233 48 A C 1.510 179.046 177.584 -0.080 0.000 1.049 48 A CA -0.133 51.828 52.037 -0.127 0.000 0.754 48 A CB 0.192 19.136 19.000 -0.093 0.000 0.977 48 A HN 0.011 nan 8.150 nan 0.000 0.509 49 V N 2.021 121.928 119.914 -0.012 0.000 2.244 49 V HA 0.040 4.160 4.120 0.000 0.000 0.244 49 V C 1.159 177.260 176.094 0.012 0.000 1.042 49 V CA 2.351 64.666 62.300 0.025 0.000 1.006 49 V CB -0.842 31.007 31.823 0.042 0.000 0.641 49 V HN 1.081 nan 8.190 nan 0.000 0.446 50 R N -2.887 117.616 120.500 0.005 0.000 3.466 50 R HA 0.193 4.533 4.340 0.000 0.000 0.262 50 R C -0.276 176.026 176.300 0.003 0.000 0.997 50 R CA 0.346 56.447 56.100 0.002 0.000 0.978 50 R CB 0.659 30.971 30.300 0.020 0.000 1.256 50 R HN -0.204 nan 8.270 nan 0.000 0.536 51 V N 1.353 121.265 119.914 -0.003 0.000 2.548 51 V HA 0.147 4.267 4.120 0.000 0.000 0.249 51 V C 0.288 176.388 176.094 0.009 0.000 1.055 51 V CA 1.971 64.271 62.300 -0.001 0.000 1.065 51 V CB -0.010 31.809 31.823 -0.007 0.000 0.681 51 V HN 0.729 nan 8.190 nan 0.000 0.462 52 S N -0.239 115.469 115.700 0.015 0.000 2.457 52 S HA 0.497 4.967 4.470 0.000 0.000 0.289 52 S C -1.567 173.060 174.600 0.045 0.000 1.163 52 S CA -1.158 57.058 58.200 0.027 0.000 1.078 52 S CB 1.095 64.312 63.200 0.028 0.000 0.987 52 S HN 0.252 nan 8.310 nan 0.000 0.482 53 P HA -0.056 nan 4.420 nan 0.000 0.218 53 P C 0.328 177.667 177.300 0.065 0.000 1.148 53 P CA 0.857 63.983 63.100 0.044 0.000 0.822 53 P CB 0.112 31.830 31.700 0.030 0.000 0.784 54 K N -0.327 120.127 120.400 0.090 0.000 2.414 54 K HA -0.030 4.290 4.320 0.000 0.000 0.272 54 K C -0.620 176.138 176.600 0.264 0.000 0.993 54 K CA -0.168 56.203 56.287 0.140 0.000 0.964 54 K CB -0.352 32.261 32.500 0.188 0.000 0.925 54 K HN -0.039 nan 8.250 nan 0.000 0.487 55 Y N 0.873 121.176 120.300 0.004 0.000 2.852 55 Y HA -0.187 4.363 4.550 0.000 0.000 0.103 55 Y C -1.932 173.973 175.900 0.008 0.000 1.903 55 Y CA -0.215 57.889 58.100 0.006 0.000 1.090 55 Y CB -1.239 37.224 38.460 0.005 0.000 1.730 55 Y HN 0.787 nan 8.280 nan 0.000 0.315 56 P HA -0.210 nan 4.420 nan 0.000 0.213 56 P C 0.423 177.769 177.300 0.077 0.000 1.176 56 P CA 1.644 64.780 63.100 0.060 0.000 0.919 56 P CB 0.213 31.929 31.700 0.027 0.000 0.791 57 Q N -0.778 119.073 119.800 0.085 0.000 2.304 57 Q HA 0.291 4.631 4.340 0.000 0.000 0.260 57 Q C 1.270 177.326 176.000 0.093 0.000 0.965 57 Q CA 0.689 56.542 55.803 0.083 0.000 0.898 57 Q CB 0.917 29.700 28.738 0.075 0.000 1.196 57 Q HN 0.204 nan 8.270 nan 0.000 0.402 58 G N 0.777 109.619 108.800 0.070 0.000 2.907 58 G HA2 0.438 4.398 3.960 0.000 0.000 0.200 58 G HA3 0.438 4.398 3.960 0.000 0.000 0.200 58 G C 0.210 175.133 174.900 0.039 0.000 1.101 58 G CA 0.362 45.490 45.100 0.046 0.000 0.806 58 G HN 0.855 nan 8.290 nan 0.000 0.640 59 G N -1.029 107.805 108.800 0.057 0.000 2.760 59 G HA2 0.081 4.041 3.960 0.000 0.000 0.540 59 G HA3 0.081 4.041 3.960 0.000 0.000 0.540 59 G C -0.584 174.370 174.900 0.089 0.000 1.476 59 G CA -0.591 44.556 45.100 0.078 0.000 0.949 59 G HN 0.376 nan 8.290 nan 0.000 0.633 60 F N 3.523 123.479 119.950 0.010 0.000 2.703 60 F HA 0.288 4.815 4.527 0.000 0.000 0.299 60 F C 1.910 177.715 175.800 0.008 0.000 1.229 60 F CA -0.264 57.742 58.000 0.009 0.000 1.430 60 F CB -0.273 38.733 39.000 0.010 0.000 1.053 60 F HN 0.576 nan 8.300 nan 0.000 0.513 61 I N -0.106 120.515 120.570 0.086 0.000 2.815 61 I HA -0.012 4.158 4.170 0.000 0.000 0.291 61 I C 0.505 176.638 176.117 0.027 0.000 1.209 61 I CA -0.026 61.311 61.300 0.061 0.000 1.431 61 I CB 0.612 38.626 38.000 0.024 0.000 1.351 61 I HN 0.355 nan 8.210 nan 0.000 0.585 62 E N 5.358 125.587 120.200 0.049 0.000 2.462 62 E HA 0.188 4.538 4.350 0.000 0.000 0.255 62 E C -0.301 176.305 176.600 0.009 0.000 1.311 62 E CA -0.889 55.531 56.400 0.033 0.000 1.629 62 E CB 0.002 29.741 29.700 0.066 0.000 1.510 62 E HN 0.761 nan 8.360 nan 0.000 0.438 63 K N 0.479 120.874 120.400 -0.009 0.000 2.156 63 K HA 0.086 4.406 4.320 0.000 0.000 0.242 63 K C -0.409 176.169 176.600 -0.036 0.000 1.033 63 K CA -0.476 55.798 56.287 -0.021 0.000 0.878 63 K CB 0.408 32.892 32.500 -0.026 0.000 1.057 63 K HN -0.105 nan 8.250 nan 0.000 0.505 64 E N 0.181 120.352 120.200 -0.049 0.000 2.366 64 E HA 0.192 4.542 4.350 0.000 0.000 0.266 64 E C -0.673 175.889 176.600 -0.064 0.000 1.015 64 E CA 0.040 56.397 56.400 -0.072 0.000 0.906 64 E CB 1.045 30.700 29.700 -0.075 0.000 0.979 64 E HN 0.606 nan 8.360 nan 0.000 0.443 65 A N 4.987 127.764 122.820 -0.072 0.000 2.310 65 A HA 0.546 4.866 4.320 0.000 0.000 0.299 65 A C -2.195 175.356 177.584 -0.055 0.000 1.147 65 A CA -1.640 50.365 52.037 -0.052 0.000 0.818 65 A CB 0.270 19.249 19.000 -0.035 0.000 1.096 65 A HN 0.414 nan 8.150 nan 0.000 0.495 66 P HA 0.302 nan 4.420 nan 0.000 0.270 66 P C -0.935 176.349 177.300 -0.026 0.000 1.221 66 P CA 0.036 63.114 63.100 -0.037 0.000 0.788 66 P CB 0.330 32.016 31.700 -0.023 0.000 0.904 67 L N 0.876 122.083 121.223 -0.027 0.000 2.493 67 L HA 0.307 4.647 4.340 0.000 0.000 0.265 67 L C -0.664 176.219 176.870 0.022 0.000 0.954 67 L CA -0.743 54.100 54.840 0.006 0.000 0.844 67 L CB 1.269 43.316 42.059 -0.020 0.000 1.302 67 L HN 0.432 nan 8.230 nan 0.000 0.405 68 H N 3.612 122.683 119.070 0.003 0.000 3.125 68 H HA 0.060 4.616 4.556 0.000 0.000 0.310 68 H C 0.738 176.062 175.328 -0.007 0.000 0.980 68 H CA 0.976 57.044 56.048 0.035 0.000 1.422 68 H CB 1.329 31.131 29.762 0.066 0.000 1.432 68 H HN 0.837 nan 8.280 nan 0.000 0.577 69 A N 3.886 126.515 122.820 -0.318 0.000 2.248 69 A HA -0.087 4.233 4.320 0.000 0.000 0.210 69 A C 2.264 179.807 177.584 -0.068 0.000 1.174 69 A CA 1.103 52.925 52.037 -0.358 0.000 0.750 69 A CB -0.139 18.289 19.000 -0.954 0.000 0.780 69 A HN 0.656 nan 8.150 nan 0.000 0.478 70 S N -0.735 115.167 115.700 0.337 0.000 2.475 70 S HA 0.028 4.498 4.470 0.000 0.000 0.224 70 S C 1.744 176.454 174.600 0.182 0.000 1.042 70 S CA 0.695 59.099 58.200 0.340 0.000 0.935 70 S CB -0.150 63.341 63.200 0.485 0.000 0.801 70 S HN 0.603 nan 8.310 nan 0.000 0.509 71 K N 1.299 121.806 120.400 0.178 0.000 2.365 71 K HA 0.056 4.376 4.320 0.000 0.000 0.199 71 K C 0.539 177.170 176.600 0.052 0.000 1.045 71 K CA 0.588 56.927 56.287 0.087 0.000 0.962 71 K CB 0.049 32.596 32.500 0.079 0.000 0.759 71 K HN 0.450 nan 8.250 nan 0.000 0.469 72 V N -0.137 119.796 119.914 0.033 0.000 2.509 72 V HA 0.407 4.527 4.120 0.000 0.000 0.284 72 V C -0.362 175.729 176.094 -0.004 0.000 1.047 72 V CA -0.963 61.336 62.300 -0.001 0.000 0.952 72 V CB 1.285 33.084 31.823 -0.039 0.000 0.988 72 V HN 0.056 nan 8.190 nan 0.000 0.469 73 R N 4.441 124.940 120.500 -0.001 0.000 2.628 73 R HA 0.573 4.913 4.340 0.000 0.000 0.288 73 R C -2.733 173.565 176.300 -0.003 0.000 0.980 73 R CA -1.910 54.191 56.100 0.002 0.000 0.891 73 R CB 2.722 33.030 30.300 0.012 0.000 1.188 73 R HN 0.574 nan 8.270 nan 0.000 0.450 74 P HA 0.169 nan 4.420 nan 0.000 0.280 74 P C -0.521 176.780 177.300 0.001 0.000 1.278 74 P CA -0.019 63.079 63.100 -0.003 0.000 0.787 74 P CB 1.103 32.804 31.700 0.001 0.000 1.163 75 I N -2.724 117.847 120.570 0.001 0.000 2.961 75 I HA 0.408 4.578 4.170 0.000 0.000 0.303 75 I C -1.412 174.707 176.117 0.003 0.000 1.505 75 I CA -0.480 60.822 61.300 0.003 0.000 0.964 75 I CB 1.641 39.642 38.000 0.003 0.000 1.348 75 I HN 0.446 nan 8.210 nan 0.000 0.508 76 C N 2.983 122.285 119.300 0.004 0.000 3.213 76 C HA 0.431 4.891 4.460 0.000 0.000 0.378 76 C C -1.669 173.323 174.990 0.004 0.000 2.095 76 C CA -0.340 58.680 59.018 0.004 0.000 1.161 76 C CB 1.401 29.144 27.740 0.005 0.000 2.466 76 C HN 0.704 nan 8.230 nan 0.000 0.426 77 P HA -0.116 nan 4.420 nan 0.000 0.219 77 P C -0.153 177.149 177.300 0.004 0.000 1.158 77 P CA 1.956 65.058 63.100 0.003 0.000 0.895 77 P CB -0.112 31.590 31.700 0.003 0.000 0.792 78 A N -0.895 121.927 122.820 0.004 0.000 2.310 78 A HA 0.387 4.707 4.320 0.000 0.000 0.299 78 A C 0.398 177.985 177.584 0.005 0.000 1.147 78 A CA -0.513 51.527 52.037 0.005 0.000 0.818 78 A CB -0.013 18.990 19.000 0.005 0.000 1.096 78 A HN 0.398 nan 8.150 nan 0.000 0.495 79 C N 1.255 120.559 119.300 0.006 0.000 2.585 79 C HA 0.676 5.136 4.460 0.000 0.000 0.406 79 C C 0.985 175.979 174.990 0.007 0.000 1.312 79 C CA -0.265 58.757 59.018 0.006 0.000 1.924 79 C CB -0.950 26.794 27.740 0.007 0.000 2.578 79 C HN 2.496 nan 8.230 nan 0.000 0.580 80 G N 3.725 112.529 108.800 0.008 0.000 2.905 80 G HA2 -0.080 3.880 3.960 0.000 0.000 0.209 80 G HA3 -0.080 3.880 3.960 0.000 0.000 0.209 80 G C -0.777 174.129 174.900 0.010 0.000 0.658 80 G CA -0.208 44.898 45.100 0.009 0.000 0.826 80 G HN 1.075 nan 8.290 nan 0.000 0.359 81 K N 3.372 123.778 120.400 0.010 0.000 2.498 81 K HA 0.487 4.807 4.320 0.000 0.000 0.254 81 K C -2.309 174.299 176.600 0.013 0.000 0.933 81 K CA -1.920 54.374 56.287 0.011 0.000 0.806 81 K CB 2.795 35.301 32.500 0.010 0.000 1.301 81 K HN 0.281 nan 8.250 nan 0.000 0.432 82 P HA 0.078 nan 4.420 nan 0.000 0.285 82 P C -0.730 176.581 177.300 0.019 0.000 1.282 82 P CA -0.264 62.847 63.100 0.019 0.000 0.778 82 P CB 0.416 32.127 31.700 0.019 0.000 1.222 83 T N 0.469 115.036 114.554 0.022 0.000 2.890 83 T HA 0.404 4.754 4.350 0.000 0.000 0.295 83 T C -0.182 174.531 174.700 0.022 0.000 0.993 83 T CA -0.576 61.537 62.100 0.022 0.000 0.979 83 T CB 0.737 69.621 68.868 0.026 0.000 0.967 83 T HN 0.187 nan 8.240 nan 0.000 0.441 84 R N 1.240 121.751 120.500 0.019 0.000 2.607 84 R HA 0.839 5.179 4.340 0.000 0.000 0.261 84 R C -0.383 175.928 176.300 0.018 0.000 1.051 84 R CA -0.960 55.151 56.100 0.018 0.000 1.110 84 R CB 1.400 31.710 30.300 0.016 0.000 1.158 84 R HN 0.499 nan 8.270 nan 0.000 0.543 85 V N -1.466 118.459 119.914 0.018 0.000 2.789 85 V HA 0.658 4.778 4.120 0.000 0.000 0.311 85 V C -0.861 175.244 176.094 0.018 0.000 1.073 85 V CA -1.016 61.294 62.300 0.018 0.000 0.921 85 V CB 1.956 33.789 31.823 0.017 0.000 1.009 85 V HN 0.807 nan 8.190 nan 0.000 0.426 86 R N 3.464 123.976 120.500 0.019 0.000 2.502 86 R HA 0.461 4.801 4.340 0.000 0.000 0.298 86 R C -0.513 175.802 176.300 0.025 0.000 1.018 86 R CA -0.652 55.462 56.100 0.023 0.000 0.899 86 R CB 1.796 32.112 30.300 0.026 0.000 1.181 86 R HN 1.013 nan 8.270 nan 0.000 0.444 87 K N 4.587 125.000 120.400 0.022 0.000 2.436 87 K HA 0.097 4.417 4.320 0.000 0.000 0.282 87 K C -0.196 176.426 176.600 0.037 0.000 1.044 87 K CA -0.412 55.887 56.287 0.020 0.000 1.028 87 K CB 0.581 33.085 32.500 0.007 0.000 0.919 87 K HN 0.273 nan 8.250 nan 0.000 0.474 88 K N 1.879 122.307 120.400 0.046 0.000 2.244 88 K HA -0.052 4.268 4.320 0.000 0.000 0.242 88 K C 0.667 177.340 176.600 0.122 0.000 1.082 88 K CA -0.210 56.128 56.287 0.085 0.000 0.841 88 K CB -0.098 32.450 32.500 0.079 0.000 1.129 88 K HN 0.652 nan 8.250 nan 0.000 0.516 89 F N 0.903 120.854 119.950 0.001 0.000 2.773 89 F HA -0.037 4.490 4.527 0.000 0.000 0.299 89 F C 1.234 177.034 175.800 0.000 0.000 1.204 89 F CA 0.659 58.659 58.000 0.001 0.000 1.454 89 F CB -0.164 38.836 39.000 0.000 0.000 1.117 89 F HN 0.434 nan 8.300 nan 0.000 0.590 90 L N -5.578 115.648 121.223 0.006 0.000 1.382 90 L HA 0.253 4.593 4.340 0.000 0.000 0.119 90 L C 1.038 177.898 176.870 -0.017 0.000 1.393 90 L CA -0.381 54.434 54.840 -0.042 0.000 1.170 90 L CB -0.225 41.840 42.059 0.010 0.000 2.429 90 L HN -0.373 nan 8.230 nan 0.000 0.470 91 E N 1.749 121.958 120.200 0.015 0.000 3.523 91 E HA 0.256 4.606 4.350 0.000 0.000 0.526 91 E C -0.442 176.164 176.600 0.009 0.000 0.298 91 E CA -0.023 56.383 56.400 0.010 0.000 3.069 91 E CB 0.062 29.773 29.700 0.018 0.000 2.322 91 E HN 0.355 nan 8.360 nan 0.000 0.415 92 N N -0.020 118.687 118.700 0.013 0.000 2.946 92 N HA 0.177 4.917 4.740 0.000 0.000 0.213 92 N C -0.851 174.667 175.510 0.014 0.000 1.440 92 N CA 0.035 53.092 53.050 0.012 0.000 0.745 92 N CB 0.394 38.883 38.487 0.005 0.000 1.471 92 N HN 0.350 nan 8.380 nan 0.000 0.569 93 G N 0.918 109.729 108.800 0.019 0.000 2.547 93 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 93 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 93 G C -0.715 174.195 174.900 0.017 0.000 1.211 93 G CA -0.567 44.544 45.100 0.018 0.000 0.950 93 G HN 0.488 nan 8.290 nan 0.000 0.504 94 K N 0.225 120.635 120.400 0.016 0.000 2.463 94 K HA 0.512 4.832 4.320 0.000 0.000 0.255 94 K C -0.845 175.764 176.600 0.015 0.000 0.942 94 K CA -0.865 55.432 56.287 0.016 0.000 0.814 94 K CB 2.483 34.992 32.500 0.016 0.000 1.122 94 K HN 0.265 nan 8.250 nan 0.000 0.425 95 K N 3.545 123.955 120.400 0.016 0.000 2.110 95 K HA 0.361 4.681 4.320 0.000 0.000 0.263 95 K C 0.746 177.355 176.600 0.014 0.000 0.975 95 K CA -0.852 55.444 56.287 0.014 0.000 0.895 95 K CB 1.197 33.706 32.500 0.015 0.000 1.060 95 K HN 0.664 nan 8.250 nan 0.000 0.448 96 I N -1.177 119.401 120.570 0.012 0.000 2.926 96 I HA 0.074 4.244 4.170 0.000 0.000 0.198 96 I C 1.949 178.073 176.117 0.012 0.000 1.339 96 I CA -0.399 60.908 61.300 0.012 0.000 0.659 96 I CB 0.090 38.096 38.000 0.010 0.000 1.805 96 I HN 0.649 nan 8.210 nan 0.000 0.995 97 R N 0.338 120.845 120.500 0.011 0.000 2.103 97 R HA -0.121 4.219 4.340 0.000 0.000 0.242 97 R C 1.022 177.328 176.300 0.010 0.000 1.142 97 R CA 2.526 58.633 56.100 0.011 0.000 0.960 97 R CB -0.066 30.240 30.300 0.010 0.000 0.858 97 R HN 0.647 nan 8.270 nan 0.000 0.439 98 V N -0.094 119.826 119.914 0.009 0.000 3.861 98 V HA 0.205 4.325 4.120 0.000 0.000 0.454 98 V C -1.249 174.850 176.094 0.008 0.000 1.667 98 V CA -0.416 61.889 62.300 0.008 0.000 1.793 98 V CB 0.235 32.062 31.823 0.007 0.000 1.098 98 V HN 0.417 nan 8.190 nan 0.000 0.544 99 C N 0.245 119.550 119.300 0.008 0.000 3.318 99 C HA 0.910 5.370 4.460 0.000 0.000 0.329 99 C C 0.464 175.459 174.990 0.008 0.000 1.449 99 C CA -0.536 58.486 59.018 0.007 0.000 1.397 99 C CB 1.284 29.027 27.740 0.006 0.000 1.810 99 C HN 0.590 nan 8.230 nan 0.000 0.449 100 A N 0.942 123.767 122.820 0.007 0.000 2.316 100 A HA 0.659 4.979 4.320 0.000 0.000 0.284 100 A C -0.009 177.580 177.584 0.008 0.000 1.115 100 A CA 0.260 52.302 52.037 0.008 0.000 0.812 100 A CB 0.206 19.210 19.000 0.007 0.000 1.064 100 A HN 1.085 nan 8.150 nan 0.000 0.489 101 K N 0.000 120.406 120.400 0.010 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.292 56.287 0.009 0.000 0.838 101 K CB 0.000 32.504 32.500 0.007 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543