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 2xbq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SELIELKQDG DLESLLEQHK NKLVVVDFFA TWCGPCKTIA PLFKELSEKY DATA SEQUENCE DAIFVKVDVD KLEETARKYN ISAMPTFIAI KNGEKVGDVV GASIAKVEDM DATA SEQUENCE IKKFI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 E N 1.146 121.368 120.200 0.037 0.000 2.199 3 E HA 0.617 4.983 4.350 0.026 0.000 0.265 3 E C -1.575 175.057 176.600 0.054 0.000 0.882 3 E CA -0.898 55.524 56.400 0.036 0.000 0.759 3 E CB 2.291 32.012 29.700 0.034 0.000 1.148 3 E HN 0.353 nan 8.360 nan 0.000 0.412 4 L N 5.038 126.273 121.223 0.019 0.000 2.372 4 L HA 0.503 4.859 4.340 0.026 0.000 0.273 4 L C -1.678 175.216 176.870 0.039 0.000 0.989 4 L CA -0.255 54.610 54.840 0.041 0.000 0.841 4 L CB 0.895 42.941 42.059 -0.023 0.000 1.225 4 L HN 0.515 nan 8.230 nan 0.000 0.414 5 I N 3.748 124.348 120.570 0.050 0.000 2.406 5 I HA 0.422 4.608 4.170 0.026 0.000 0.290 5 I C -0.442 175.695 176.117 0.034 0.000 0.999 5 I CA -0.606 60.708 61.300 0.024 0.000 1.124 5 I CB 2.078 40.071 38.000 -0.011 0.000 1.289 5 I HN 0.585 nan 8.210 nan 0.000 0.441 6 E N 6.837 127.058 120.200 0.034 0.000 2.109 6 E HA 0.489 4.855 4.350 0.026 0.000 0.278 6 E C -1.049 175.572 176.600 0.034 0.000 0.954 6 E CA -0.544 55.884 56.400 0.047 0.000 0.779 6 E CB 1.082 30.815 29.700 0.055 0.000 1.093 6 E HN 0.491 nan 8.360 nan 0.000 0.401 7 L N 4.058 125.293 121.223 0.020 0.000 2.456 7 L HA 0.301 4.657 4.340 0.026 0.000 0.257 7 L C 1.194 178.070 176.870 0.010 0.000 1.162 7 L CA -0.257 54.586 54.840 0.003 0.000 0.808 7 L CB 0.775 42.818 42.059 -0.027 0.000 1.136 7 L HN 0.654 nan 8.230 nan 0.000 0.466 8 K N -0.136 120.269 120.400 0.008 0.000 2.424 8 K HA 0.129 4.465 4.320 0.026 0.000 0.198 8 K C -0.281 176.323 176.600 0.005 0.000 1.190 8 K CA 0.124 56.417 56.287 0.009 0.000 0.935 8 K CB 0.900 33.409 32.500 0.015 0.000 1.087 8 K HN 0.650 nan 8.250 nan 0.000 0.524 9 Q N 0.327 120.133 119.800 0.009 0.000 2.522 9 Q HA 0.240 4.595 4.340 0.026 0.000 0.285 9 Q C -1.809 174.204 176.000 0.021 0.000 0.982 9 Q CA -0.975 54.836 55.803 0.013 0.000 0.805 9 Q CB 1.186 29.933 28.738 0.014 0.000 1.457 9 Q HN -0.213 nan 8.270 nan 0.000 0.394 10 D N 0.654 121.071 120.400 0.028 0.000 2.571 10 D HA 0.237 4.893 4.640 0.026 0.000 0.231 10 D C 1.102 177.426 176.300 0.040 0.000 1.133 10 D CA 2.662 56.687 54.000 0.042 0.000 0.862 10 D CB 0.945 41.770 40.800 0.041 0.000 1.179 10 D HN 0.923 nan 8.370 nan 0.000 0.474 11 G N 3.034 111.864 108.800 0.052 0.000 2.279 11 G HA2 -0.286 3.690 3.960 0.026 0.000 0.223 11 G HA3 -0.286 3.690 3.960 0.026 0.000 0.223 11 G C 1.026 175.953 174.900 0.046 0.000 1.015 11 G CA 0.305 45.433 45.100 0.047 0.000 0.621 11 G HN 0.477 nan 8.290 nan 0.000 0.506 12 D N 0.282 120.705 120.400 0.038 0.000 2.149 12 D HA -0.017 4.638 4.640 0.026 0.000 0.198 12 D C 2.410 178.731 176.300 0.034 0.000 0.990 12 D CA 1.351 55.370 54.000 0.032 0.000 0.839 12 D CB -0.150 40.661 40.800 0.019 0.000 0.948 12 D HN 0.430 nan 8.370 nan 0.000 0.460 13 L N 0.971 122.216 121.223 0.037 0.000 2.109 13 L HA -0.090 4.266 4.340 0.026 0.000 0.207 13 L C 1.739 178.647 176.870 0.064 0.000 1.086 13 L CA 1.678 56.536 54.840 0.030 0.000 0.760 13 L CB -0.368 41.707 42.059 0.027 0.000 0.910 13 L HN -0.173 nan 8.230 nan 0.000 0.437 14 E N -0.681 119.569 120.200 0.082 0.000 2.106 14 E HA -0.135 4.230 4.350 0.026 0.000 0.192 14 E C 2.224 178.864 176.600 0.067 0.000 0.984 14 E CA 1.388 57.837 56.400 0.081 0.000 0.806 14 E CB -0.252 29.493 29.700 0.076 0.000 0.750 14 E HN 0.435 nan 8.360 nan 0.000 0.458 15 S N 0.632 116.368 115.700 0.060 0.000 2.368 15 S HA -0.127 4.359 4.470 0.026 0.000 0.225 15 S C 1.924 176.576 174.600 0.087 0.000 1.030 15 S CA 0.809 59.045 58.200 0.059 0.000 0.999 15 S CB -0.309 62.922 63.200 0.051 0.000 0.844 15 S HN 0.224 nan 8.310 nan 0.000 0.459 16 L N 1.508 122.790 121.223 0.099 0.000 2.012 16 L HA -0.126 4.230 4.340 0.026 0.000 0.210 16 L C 2.072 179.068 176.870 0.210 0.000 1.073 16 L CA 1.445 56.382 54.840 0.162 0.000 0.748 16 L CB -0.321 41.772 42.059 0.056 0.000 0.891 16 L HN 0.292 nan 8.230 nan 0.000 0.431 17 L N -0.505 120.788 121.223 0.116 0.000 2.046 17 L HA -0.252 4.104 4.340 0.026 0.000 0.208 17 L C 2.594 179.524 176.870 0.100 0.000 1.077 17 L CA 1.748 56.650 54.840 0.105 0.000 0.747 17 L CB -0.698 41.409 42.059 0.080 0.000 0.896 17 L HN 0.422 nan 8.230 nan 0.000 0.432 18 E N 0.199 120.446 120.200 0.077 0.000 2.106 18 E HA -0.238 4.128 4.350 0.026 0.000 0.192 18 E C 2.024 178.636 176.600 0.021 0.000 0.984 18 E CA 1.005 57.431 56.400 0.045 0.000 0.806 18 E CB 0.100 29.820 29.700 0.034 0.000 0.750 18 E HN 0.561 nan 8.360 nan 0.000 0.458 19 Q N -0.922 118.891 119.800 0.022 0.000 2.472 19 Q HA -0.049 4.307 4.340 0.026 0.000 0.208 19 Q C 0.014 175.799 176.000 -0.358 0.000 0.958 19 Q CA 0.532 56.259 55.803 -0.127 0.000 0.932 19 Q CB 0.259 28.918 28.738 -0.132 0.000 1.007 19 Q HN 0.362 nan 8.270 nan 0.000 0.508 20 H N -0.788 118.289 119.070 0.012 0.000 2.674 20 H HA 0.099 4.670 4.556 0.026 0.000 0.235 20 H C 0.486 175.820 175.328 0.009 0.000 1.330 20 H CA -0.284 55.770 56.048 0.011 0.000 1.052 20 H CB 0.380 30.147 29.762 0.009 0.000 1.954 20 H HN 0.145 nan 8.280 nan 0.000 0.566 21 K N -0.269 120.165 120.400 0.056 0.000 2.211 21 K HA -0.015 4.321 4.320 0.026 0.000 0.203 21 K C 0.322 176.949 176.600 0.044 0.000 1.050 21 K CA 1.050 57.364 56.287 0.046 0.000 0.945 21 K CB 0.260 32.774 32.500 0.023 0.000 0.732 21 K HN 0.130 nan 8.250 nan 0.000 0.451 22 N N 1.165 119.892 118.700 0.044 0.000 2.453 22 N HA 0.168 4.924 4.740 0.026 0.000 0.270 22 N C -1.102 174.439 175.510 0.051 0.000 1.195 22 N CA 0.044 53.118 53.050 0.040 0.000 0.902 22 N CB 0.807 39.312 38.487 0.030 0.000 1.186 22 N HN 0.206 nan 8.380 nan 0.000 0.510 23 K N 0.355 120.791 120.400 0.061 0.000 2.532 23 K HA 0.319 4.654 4.320 0.026 0.000 0.265 23 K C -1.021 175.596 176.600 0.028 0.000 0.948 23 K CA -0.857 55.462 56.287 0.055 0.000 0.842 23 K CB 2.402 34.947 32.500 0.076 0.000 1.392 23 K HN -0.102 nan 8.250 nan 0.000 0.436 24 L N 2.302 123.530 121.223 0.009 0.000 2.455 24 L HA 0.177 4.533 4.340 0.026 0.000 0.272 24 L C -1.049 175.764 176.870 -0.095 0.000 1.174 24 L CA 0.328 55.149 54.840 -0.032 0.000 0.869 24 L CB 0.759 42.799 42.059 -0.032 0.000 1.130 24 L HN 0.290 nan 8.230 nan 0.000 0.474 25 V N 5.992 125.840 119.914 -0.110 0.000 2.459 25 V HA 0.527 4.662 4.120 0.026 0.000 0.295 25 V C -0.436 175.548 176.094 -0.184 0.000 1.029 25 V CA -0.675 61.530 62.300 -0.157 0.000 0.874 25 V CB 1.816 33.579 31.823 -0.099 0.000 0.985 25 V HN 0.548 nan 8.190 nan 0.000 0.438 26 V N 5.383 125.139 119.914 -0.264 0.000 2.444 26 V HA 0.488 4.623 4.120 0.026 0.000 0.294 26 V C -0.359 175.752 176.094 0.028 0.000 1.022 26 V CA -0.599 61.611 62.300 -0.149 0.000 0.850 26 V CB 1.932 33.575 31.823 -0.300 0.000 0.992 26 V HN 0.605 nan 8.190 nan 0.000 0.426 27 V N 3.243 123.169 119.914 0.021 0.000 2.398 27 V HA 0.427 4.563 4.120 0.026 0.000 0.286 27 V C -0.336 175.665 176.094 -0.156 0.000 1.026 27 V CA -0.503 61.725 62.300 -0.120 0.000 0.868 27 V CB 1.921 33.506 31.823 -0.397 0.000 0.982 27 V HN 0.898 nan 8.190 nan 0.000 0.443 28 D N 4.198 124.399 120.400 -0.331 0.000 2.428 28 D HA 0.295 4.951 4.640 0.026 0.000 0.221 28 D C -0.704 175.303 176.300 -0.489 0.000 1.123 28 D CA -0.339 53.255 54.000 -0.677 0.000 0.869 28 D CB 0.393 40.586 40.800 -1.012 0.000 1.032 28 D HN 0.266 nan 8.370 nan 0.000 0.506 29 F N 4.845 124.559 119.950 -0.392 0.000 2.445 29 F HA 0.311 4.848 4.527 0.018 0.000 0.359 29 F C 0.353 176.003 175.800 -0.249 0.000 1.101 29 F CA -0.593 57.254 58.000 -0.255 0.000 1.177 29 F CB 0.347 39.201 39.000 -0.242 0.000 1.110 29 F HN 0.220 nan 8.300 nan 0.000 0.522 30 F N 1.592 121.404 119.950 -0.231 0.000 2.675 30 F HA 0.972 5.524 4.527 0.042 0.000 0.324 30 F C -1.221 174.368 175.800 -0.352 0.000 1.106 30 F CA -1.676 56.132 58.000 -0.320 0.000 0.970 30 F CB 1.113 39.917 39.000 -0.327 0.000 1.385 30 F HN 0.456 nan 8.300 nan 0.000 0.489 31 A N 0.102 122.598 122.820 -0.540 0.000 2.556 31 A HA 0.537 4.873 4.320 0.026 0.000 0.294 31 A C 0.470 177.734 177.584 -0.533 0.000 1.091 31 A CA -0.122 51.386 52.037 -0.881 0.000 0.704 31 A CB 0.896 18.903 19.000 -1.655 0.000 1.300 31 A HN 1.279 nan 8.150 nan 0.000 0.406 32 T N -1.791 112.514 114.554 -0.414 0.000 2.915 32 T HA -0.123 4.242 4.350 0.026 0.000 0.269 32 T C 1.245 175.910 174.700 -0.059 0.000 1.071 32 T CA 1.785 63.829 62.100 -0.094 0.000 1.132 32 T CB -0.406 68.465 68.868 0.005 0.000 0.878 32 T HN 0.931 nan 8.240 nan 0.000 0.479 33 W N 0.645 121.967 121.300 0.036 0.000 3.180 33 W HA 0.433 5.098 4.660 0.010 0.000 0.254 33 W C 0.467 177.007 176.519 0.034 0.000 1.318 33 W CA -1.112 56.249 57.345 0.027 0.000 1.608 33 W CB -1.121 28.344 29.460 0.008 0.000 1.124 33 W HN 0.259 nan 8.180 nan 0.000 0.694 34 C N 3.373 122.594 119.300 -0.132 0.000 2.265 34 C HA 0.622 5.098 4.460 0.026 0.000 0.332 34 C C 2.052 177.050 174.990 0.012 0.000 1.248 34 C CA 0.396 59.370 59.018 -0.074 0.000 1.727 34 C CB 0.180 27.658 27.740 -0.437 0.000 2.348 34 C HN 0.452 nan 8.230 nan 0.000 0.519 35 G N 6.142 114.992 108.800 0.082 0.000 2.421 35 G HA2 -0.070 3.906 3.960 0.026 0.000 0.216 35 G HA3 -0.070 3.906 3.960 0.026 0.000 0.216 35 G C -0.700 174.224 174.900 0.040 0.000 1.171 35 G CA 0.905 46.042 45.100 0.061 0.000 0.775 35 G HN 0.646 nan 8.290 nan 0.000 0.543 36 P HA 0.005 nan 4.420 nan 0.000 0.220 36 P C 1.748 179.066 177.300 0.030 0.000 1.148 36 P CA 0.668 63.794 63.100 0.044 0.000 0.803 36 P CB -0.036 31.698 31.700 0.058 0.000 0.782 37 C N -0.508 118.789 119.300 -0.005 0.000 2.446 37 C HA -0.087 4.389 4.460 0.026 0.000 0.277 37 C C 2.403 177.364 174.990 -0.047 0.000 1.275 37 C CA 0.927 59.922 59.018 -0.038 0.000 1.727 37 C CB -1.226 26.484 27.740 -0.050 0.000 2.010 37 C HN 0.298 nan 8.230 nan 0.000 0.486 38 K N 0.238 120.622 120.400 -0.027 0.000 2.097 38 K HA -0.099 4.237 4.320 0.026 0.000 0.205 38 K C 1.956 178.551 176.600 -0.009 0.000 1.050 38 K CA 1.608 57.877 56.287 -0.029 0.000 0.938 38 K CB -0.390 32.106 32.500 -0.007 0.000 0.718 38 K HN 0.463 nan 8.250 nan 0.000 0.442 39 T N 1.778 116.340 114.554 0.013 0.000 2.708 39 T HA -0.112 4.254 4.350 0.026 0.000 0.266 39 T C 1.823 176.544 174.700 0.034 0.000 1.037 39 T CA 1.017 63.131 62.100 0.024 0.000 1.146 39 T CB -0.083 68.805 68.868 0.034 0.000 0.865 39 T HN 0.195 nan 8.240 nan 0.000 0.435 40 I N 0.681 121.283 120.570 0.053 0.000 2.928 40 I HA 0.022 4.208 4.170 0.026 0.000 0.266 40 I C 2.490 178.668 176.117 0.101 0.000 1.234 40 I CA 0.294 61.650 61.300 0.093 0.000 1.483 40 I CB -0.285 37.813 38.000 0.163 0.000 1.097 40 I HN 0.189 nan 8.210 nan 0.000 0.455 41 A N 2.482 125.323 122.820 0.036 0.000 1.884 41 A HA -0.178 4.158 4.320 0.026 0.000 0.219 41 A C -0.058 177.565 177.584 0.065 0.000 1.197 41 A CA 2.250 54.297 52.037 0.015 0.000 0.637 41 A CB -2.212 16.727 19.000 -0.101 0.000 0.827 41 A HN 0.377 nan 8.150 nan 0.000 0.450 42 P HA -0.061 nan 4.420 nan 0.000 0.223 42 P C 1.180 178.493 177.300 0.022 0.000 1.151 42 P CA 0.760 63.868 63.100 0.013 0.000 0.787 42 P CB -0.110 31.588 31.700 -0.004 0.000 0.788 43 L N -1.847 119.409 121.223 0.054 0.000 2.109 43 L HA -0.019 4.337 4.340 0.026 0.000 0.207 43 L C 2.543 179.464 176.870 0.085 0.000 1.086 43 L CA 1.390 56.261 54.840 0.052 0.000 0.760 43 L CB -1.618 40.475 42.059 0.057 0.000 0.910 43 L HN -0.149 nan 8.230 nan 0.000 0.437 44 F N 0.806 120.745 119.950 -0.017 0.000 2.134 44 F HA -0.245 4.300 4.527 0.030 0.000 0.299 44 F C 2.576 178.315 175.800 -0.102 0.000 1.097 44 F CA 1.758 59.761 58.000 0.005 0.000 1.264 44 F CB -0.170 38.907 39.000 0.128 0.000 1.001 44 F HN -0.004 nan 8.300 nan 0.000 0.479 45 K N 0.375 120.743 120.400 -0.054 0.000 2.057 45 K HA -0.214 4.122 4.320 0.026 0.000 0.207 45 K C 1.962 178.398 176.600 -0.273 0.000 1.049 45 K CA 1.938 58.106 56.287 -0.199 0.000 0.931 45 K CB -0.251 32.197 32.500 -0.087 0.000 0.714 45 K HN 0.371 nan 8.250 nan 0.000 0.440 46 E N 0.678 120.773 120.200 -0.176 0.000 2.085 46 E HA -0.206 4.159 4.350 0.026 0.000 0.194 46 E C 2.110 178.567 176.600 -0.238 0.000 0.994 46 E CA 1.331 57.630 56.400 -0.170 0.000 0.801 46 E CB -0.128 29.517 29.700 -0.093 0.000 0.743 46 E HN 0.330 nan 8.360 nan 0.000 0.453 47 L N 1.132 122.195 121.223 -0.266 0.000 2.083 47 L HA -0.185 4.171 4.340 0.026 0.000 0.209 47 L C 2.772 179.258 176.870 -0.640 0.000 1.083 47 L CA 1.312 56.009 54.840 -0.238 0.000 0.752 47 L CB -0.624 41.390 42.059 -0.074 0.000 0.899 47 L HN 0.214 nan 8.230 nan 0.000 0.433 48 S N -0.403 114.536 115.700 -1.269 0.000 2.419 48 S HA -0.213 4.273 4.470 0.026 0.000 0.233 48 S C 1.552 175.777 174.600 -0.624 0.000 1.016 48 S CA 1.278 58.505 58.200 -1.623 0.000 0.974 48 S CB -0.305 62.136 63.200 -1.264 0.000 0.786 48 S HN 0.529 nan 8.310 nan 0.000 0.492 49 E N 0.454 120.402 120.200 -0.420 0.000 2.489 49 E HA 0.161 4.527 4.350 0.026 0.000 0.193 49 E C 1.751 178.221 176.600 -0.218 0.000 1.057 49 E CA 0.233 56.485 56.400 -0.246 0.000 0.866 49 E CB 0.127 29.710 29.700 -0.196 0.000 0.916 49 E HN 0.667 nan 8.360 nan 0.000 0.500 50 K N -0.181 120.061 120.400 -0.263 0.000 2.399 50 K HA 0.094 4.430 4.320 0.026 0.000 0.196 50 K C -0.587 175.699 176.600 -0.523 0.000 1.103 50 K CA 0.200 56.257 56.287 -0.382 0.000 0.986 50 K CB 0.635 32.858 32.500 -0.462 0.000 0.952 50 K HN -0.070 nan 8.250 nan 0.000 0.541 51 Y N 0.417 120.700 120.300 -0.029 0.000 2.462 51 Y HA 0.193 4.760 4.550 0.027 0.000 0.346 51 Y C -0.845 175.130 175.900 0.125 0.000 0.976 51 Y CA -1.703 56.445 58.100 0.080 0.000 1.044 51 Y CB 1.744 40.325 38.460 0.200 0.000 1.230 51 Y HN -0.082 nan 8.280 nan 0.000 0.455 52 D N 2.376 122.929 120.400 0.255 0.000 2.608 52 D HA 0.511 5.166 4.640 0.026 0.000 0.224 52 D C -0.742 175.669 176.300 0.185 0.000 1.123 52 D CA 0.287 54.394 54.000 0.178 0.000 1.030 52 D CB -0.443 40.422 40.800 0.110 0.000 1.093 52 D HN 0.642 nan 8.370 nan 0.000 0.497 53 A N 2.308 125.278 122.820 0.251 0.000 2.564 53 A HA 0.629 4.965 4.320 0.026 0.000 0.288 53 A C -1.138 176.510 177.584 0.105 0.000 1.164 53 A CA -0.761 51.332 52.037 0.093 0.000 0.712 53 A CB 1.121 20.064 19.000 -0.094 0.000 1.303 53 A HN 0.244 nan 8.150 nan 0.000 0.418 54 I N 1.059 121.581 120.570 -0.081 0.000 2.315 54 I HA 0.353 4.539 4.170 0.026 0.000 0.291 54 I C -1.043 174.954 176.117 -0.200 0.000 1.006 54 I CA -0.182 61.072 61.300 -0.077 0.000 1.265 54 I CB -0.319 37.561 38.000 -0.200 0.000 1.387 54 I HN 0.434 nan 8.210 nan 0.000 0.475 55 F N 5.383 125.272 119.950 -0.102 0.000 2.420 55 F HA 0.580 5.123 4.527 0.027 0.000 0.342 55 F C 0.289 176.105 175.800 0.026 0.000 1.113 55 F CA -0.729 57.228 58.000 -0.072 0.000 1.059 55 F CB 1.838 40.638 39.000 -0.334 0.000 1.128 55 F HN 0.072 nan 8.300 nan 0.000 0.475 56 V N 3.219 123.284 119.914 0.251 0.000 2.789 56 V HA 0.435 4.570 4.120 0.026 0.000 0.311 56 V C -0.674 175.487 176.094 0.111 0.000 1.073 56 V CA -1.309 61.054 62.300 0.104 0.000 0.921 56 V CB 2.267 34.052 31.823 -0.064 0.000 1.009 56 V HN 0.604 nan 8.190 nan 0.000 0.426 57 K N 2.668 123.101 120.400 0.055 0.000 2.323 57 K HA 0.768 5.103 4.320 0.026 0.000 0.259 57 K C -1.524 175.107 176.600 0.052 0.000 0.947 57 K CA -0.666 55.645 56.287 0.040 0.000 0.819 57 K CB 2.428 34.949 32.500 0.035 0.000 1.109 57 K HN 0.416 nan 8.250 nan 0.000 0.429 58 V N 2.785 122.683 119.914 -0.027 0.000 2.409 58 V HA 0.055 4.190 4.120 0.026 0.000 0.290 58 V C -0.618 175.268 176.094 -0.347 0.000 1.017 58 V CA -0.906 61.267 62.300 -0.211 0.000 0.841 58 V CB 1.495 32.958 31.823 -0.600 0.000 1.003 58 V HN 0.713 nan 8.190 nan 0.000 0.426 59 D N 3.834 123.924 120.400 -0.515 0.000 2.358 59 D HA 0.065 4.721 4.640 0.026 0.000 0.258 59 D C 1.229 177.265 176.300 -0.439 0.000 1.223 59 D CA -0.053 53.368 54.000 -0.966 0.000 0.886 59 D CB 1.995 42.373 40.800 -0.704 0.000 1.120 59 D HN 0.433 nan 8.370 nan 0.000 0.482 60 V N 1.414 121.103 119.914 -0.376 0.000 3.078 60 V HA -0.086 4.050 4.120 0.026 0.000 0.265 60 V C 0.984 177.039 176.094 -0.065 0.000 1.122 60 V CA 1.220 63.454 62.300 -0.109 0.000 1.141 60 V CB -0.156 31.640 31.823 -0.045 0.000 0.735 60 V HN 0.329 nan 8.190 nan 0.000 0.498 61 D N 0.314 120.649 120.400 -0.108 0.000 2.354 61 D HA 0.093 4.749 4.640 0.026 0.000 0.209 61 D C 1.952 178.232 176.300 -0.034 0.000 1.015 61 D CA 0.610 54.596 54.000 -0.023 0.000 0.867 61 D CB 0.359 41.173 40.800 0.024 0.000 0.933 61 D HN 0.539 nan 8.370 nan 0.000 0.520 62 K N -0.271 120.085 120.400 -0.073 0.000 2.276 62 K HA 0.161 4.496 4.320 0.026 0.000 0.198 62 K C 0.333 176.920 176.600 -0.022 0.000 1.052 62 K CA 0.262 56.522 56.287 -0.045 0.000 0.984 62 K CB 0.932 33.398 32.500 -0.057 0.000 0.836 62 K HN -0.074 nan 8.250 nan 0.000 0.490 63 L N 1.610 122.819 121.223 -0.023 0.000 2.935 63 L HA 0.179 4.535 4.340 0.026 0.000 0.243 63 L C 0.646 177.545 176.870 0.048 0.000 1.313 63 L CA 0.158 55.010 54.840 0.020 0.000 0.969 63 L CB 0.719 42.794 42.059 0.027 0.000 1.320 63 L HN 0.022 nan 8.230 nan 0.000 0.511 64 E N -0.141 120.077 120.200 0.031 0.000 2.110 64 E HA -0.182 4.184 4.350 0.026 0.000 0.193 64 E C 1.199 177.823 176.600 0.041 0.000 0.988 64 E CA 1.106 57.526 56.400 0.033 0.000 0.804 64 E CB 0.308 30.021 29.700 0.022 0.000 0.745 64 E HN 0.493 nan 8.360 nan 0.000 0.458 65 E N 0.068 120.294 120.200 0.044 0.000 2.216 65 E HA -0.060 4.305 4.350 0.026 0.000 0.192 65 E C 2.124 178.769 176.600 0.074 0.000 0.988 65 E CA 0.790 57.215 56.400 0.042 0.000 0.834 65 E CB -0.182 29.536 29.700 0.031 0.000 0.772 65 E HN 0.213 nan 8.360 nan 0.000 0.479 66 T N 1.635 116.263 114.554 0.123 0.000 2.708 66 T HA -0.140 4.226 4.350 0.026 0.000 0.266 66 T C 2.040 176.893 174.700 0.254 0.000 1.037 66 T CA 1.627 63.867 62.100 0.233 0.000 1.146 66 T CB -0.267 68.761 68.868 0.267 0.000 0.865 66 T HN 0.272 nan 8.240 nan 0.000 0.435 67 A N 2.057 124.978 122.820 0.168 0.000 1.892 67 A HA -0.198 4.138 4.320 0.026 0.000 0.218 67 A C 2.402 179.952 177.584 -0.056 0.000 1.188 67 A CA 1.639 53.671 52.037 -0.008 0.000 0.631 67 A CB -0.570 18.439 19.000 0.015 0.000 0.822 67 A HN 0.426 nan 8.150 nan 0.000 0.447 68 R N -0.601 119.896 120.500 -0.006 0.000 2.083 68 R HA -0.153 4.203 4.340 0.026 0.000 0.237 68 R C 2.403 178.675 176.300 -0.046 0.000 1.137 68 R CA 1.643 57.727 56.100 -0.027 0.000 0.951 68 R CB -0.366 29.927 30.300 -0.013 0.000 0.851 68 R HN 0.629 nan 8.270 nan 0.000 0.434 69 K N 0.209 120.594 120.400 -0.025 0.000 2.147 69 K HA -0.156 4.180 4.320 0.026 0.000 0.205 69 K C 0.931 177.377 176.600 -0.256 0.000 1.049 69 K CA 1.373 57.593 56.287 -0.112 0.000 0.936 69 K CB 0.054 32.511 32.500 -0.072 0.000 0.722 69 K HN 0.208 nan 8.250 nan 0.000 0.446 70 Y N 0.636 120.848 120.300 -0.147 0.000 2.470 70 Y HA 0.097 4.640 4.550 -0.011 0.000 0.284 70 Y C 0.249 176.003 175.900 -0.243 0.000 1.188 70 Y CA -0.154 57.816 58.100 -0.217 0.000 1.269 70 Y CB 0.014 38.255 38.460 -0.364 0.000 1.094 70 Y HN 0.196 nan 8.280 nan 0.000 0.518 71 N N 0.887 119.526 118.700 -0.102 0.000 2.727 71 N HA -0.190 4.566 4.740 0.026 0.000 0.249 71 N C -1.016 174.423 175.510 -0.119 0.000 1.048 71 N CA 0.215 53.208 53.050 -0.095 0.000 0.714 71 N CB -1.009 37.434 38.487 -0.073 0.000 0.959 71 N HN 0.106 nan 8.380 nan 0.000 0.544 72 I N 0.431 120.887 120.570 -0.190 0.000 2.533 72 I HA 0.040 4.225 4.170 0.026 0.000 0.284 72 I C 1.654 177.711 176.117 -0.099 0.000 1.109 72 I CA 0.440 61.610 61.300 -0.217 0.000 1.412 72 I CB 0.807 38.578 38.000 -0.383 0.000 1.396 72 I HN 0.372 nan 8.210 nan 0.000 0.543 73 S N 4.784 120.449 115.700 -0.059 0.000 3.142 73 S HA 0.322 4.808 4.470 0.026 0.000 0.223 73 S C 0.825 175.442 174.600 0.029 0.000 0.939 73 S CA -0.015 58.181 58.200 -0.008 0.000 0.826 73 S CB -0.133 63.063 63.200 -0.005 0.000 0.823 73 S HN 0.644 nan 8.310 nan 0.000 0.612 74 A N 3.155 125.988 122.820 0.022 0.000 2.407 74 A HA 0.650 4.986 4.320 0.026 0.000 0.248 74 A C -0.017 177.583 177.584 0.025 0.000 1.082 74 A CA -0.145 51.921 52.037 0.047 0.000 0.785 74 A CB -0.128 18.897 19.000 0.042 0.000 1.020 74 A HN 0.456 nan 8.150 nan 0.000 0.489 75 M N 3.488 123.115 119.600 0.045 0.000 2.311 75 M HA 0.388 4.884 4.480 0.026 0.000 0.325 75 M C -2.545 173.734 176.300 -0.035 0.000 1.061 75 M CA -2.467 52.809 55.300 -0.040 0.000 0.957 75 M CB 1.108 33.638 32.600 -0.116 0.000 1.646 75 M HN 0.464 nan 8.290 nan 0.000 0.434 76 P HA 0.401 nan 4.420 nan 0.000 0.276 76 P C -0.777 176.388 177.300 -0.225 0.000 1.252 76 P CA -0.168 62.791 63.100 -0.235 0.000 0.802 76 P CB 0.925 32.363 31.700 -0.438 0.000 1.035 77 T N 1.032 115.411 114.554 -0.292 0.000 2.848 77 T HA 0.542 4.907 4.350 0.026 0.000 0.285 77 T C -0.785 173.766 174.700 -0.249 0.000 0.995 77 T CA -0.055 61.952 62.100 -0.155 0.000 0.970 77 T CB 0.298 69.122 68.868 -0.074 0.000 0.976 77 T HN 0.112 nan 8.240 nan 0.000 0.441 78 F N 2.674 122.662 119.950 0.064 0.000 2.436 78 F HA 0.638 5.186 4.527 0.036 0.000 0.340 78 F C 0.227 176.074 175.800 0.078 0.000 1.113 78 F CA -1.000 57.033 58.000 0.055 0.000 1.022 78 F CB 1.054 40.069 39.000 0.025 0.000 1.128 78 F HN 0.283 nan 8.300 nan 0.000 0.466 79 I N 2.935 123.646 120.570 0.236 0.000 2.436 79 I HA 0.574 4.760 4.170 0.026 0.000 0.289 79 I C -0.402 175.750 176.117 0.058 0.000 1.010 79 I CA -0.862 60.521 61.300 0.138 0.000 1.098 79 I CB 1.787 39.871 38.000 0.139 0.000 1.266 79 I HN 0.681 nan 8.210 nan 0.000 0.434 80 A N 7.812 130.627 122.820 -0.008 0.000 2.301 80 A HA 0.842 5.178 4.320 0.026 0.000 0.312 80 A C -0.585 176.905 177.584 -0.157 0.000 1.182 80 A CA -0.350 51.625 52.037 -0.103 0.000 0.826 80 A CB 0.492 19.386 19.000 -0.178 0.000 1.134 80 A HN 0.680 nan 8.150 nan 0.000 0.501 81 I N 1.754 122.247 120.570 -0.128 0.000 2.478 81 I HA 0.439 4.625 4.170 0.026 0.000 0.287 81 I C -0.480 175.583 176.117 -0.090 0.000 1.042 81 I CA -0.609 60.641 61.300 -0.085 0.000 1.067 81 I CB 2.268 40.260 38.000 -0.014 0.000 1.233 81 I HN 0.587 nan 8.210 nan 0.000 0.431 82 K N 4.675 125.018 120.400 -0.093 0.000 2.535 82 K HA 0.381 4.717 4.320 0.026 0.000 0.250 82 K C -0.085 176.501 176.600 -0.023 0.000 0.948 82 K CA -0.492 55.763 56.287 -0.055 0.000 0.796 82 K CB 1.064 33.519 32.500 -0.075 0.000 1.216 82 K HN 0.508 nan 8.250 nan 0.000 0.432 83 N N 3.118 121.821 118.700 0.005 0.000 2.693 83 N HA -0.271 4.485 4.740 0.026 0.000 0.249 83 N C 0.631 176.150 175.510 0.015 0.000 1.119 83 N CA 1.716 54.774 53.050 0.014 0.000 0.717 83 N CB -0.856 37.640 38.487 0.015 0.000 1.071 83 N HN 1.045 nan 8.380 nan 0.000 0.555 84 G N -0.998 107.813 108.800 0.018 0.000 2.267 84 G HA2 -0.383 3.593 3.960 0.026 0.000 0.257 84 G HA3 -0.383 3.593 3.960 0.026 0.000 0.257 84 G C -0.105 174.816 174.900 0.035 0.000 0.998 84 G CA 0.631 45.752 45.100 0.034 0.000 0.620 84 G HN 0.683 nan 8.290 nan 0.000 0.529 85 E N 0.961 121.167 120.200 0.009 0.000 2.283 85 E HA 0.444 4.810 4.350 0.026 0.000 0.278 85 E C 0.485 177.078 176.600 -0.013 0.000 1.027 85 E CA -0.749 55.651 56.400 0.000 0.000 0.843 85 E CB 0.441 30.131 29.700 -0.016 0.000 1.062 85 E HN 0.269 nan 8.360 nan 0.000 0.401 86 K N 3.409 123.824 120.400 0.024 0.000 2.447 86 K HA 0.010 4.346 4.320 0.026 0.000 0.281 86 K C 0.554 177.093 176.600 -0.103 0.000 1.031 86 K CA 0.087 56.379 56.287 0.008 0.000 1.019 86 K CB 0.483 33.047 32.500 0.106 0.000 0.918 86 K HN 0.460 nan 8.250 nan 0.000 0.476 87 V N 0.774 120.532 119.914 -0.260 0.000 3.612 87 V HA 0.442 4.577 4.120 0.026 0.000 0.268 87 V C 0.483 176.312 176.094 -0.441 0.000 1.365 87 V CA 0.481 62.512 62.300 -0.448 0.000 1.044 87 V CB 0.438 31.760 31.823 -0.835 0.000 0.820 87 V HN 0.752 nan 8.190 nan 0.000 0.444 88 G N 0.565 109.188 108.800 -0.296 0.000 2.623 88 G HA2 0.618 4.594 3.960 0.026 0.000 0.290 88 G HA3 0.618 4.594 3.960 0.026 0.000 0.290 88 G C -2.410 172.508 174.900 0.031 0.000 1.437 88 G CA 0.056 45.134 45.100 -0.037 0.000 0.798 88 G HN 0.653 nan 8.290 nan 0.000 0.488 89 D N -2.032 118.425 120.400 0.095 0.000 2.602 89 D HA 0.567 5.222 4.640 0.026 0.000 0.236 89 D C -1.265 175.119 176.300 0.140 0.000 1.209 89 D CA -0.723 53.347 54.000 0.118 0.000 0.831 89 D CB 2.270 43.123 40.800 0.089 0.000 1.478 89 D HN 0.432 nan 8.370 nan 0.000 0.438 90 V N 1.283 121.311 119.914 0.190 0.000 2.483 90 V HA 0.414 4.550 4.120 0.026 0.000 0.297 90 V C -0.433 175.795 176.094 0.223 0.000 1.027 90 V CA -0.865 61.551 62.300 0.193 0.000 0.855 90 V CB 1.747 33.685 31.823 0.191 0.000 0.995 90 V HN 0.634 nan 8.190 nan 0.000 0.424 91 V N 4.693 124.694 119.914 0.145 0.000 2.348 91 V HA 0.879 5.015 4.120 0.026 0.000 0.270 91 V C 0.750 176.919 176.094 0.124 0.000 1.037 91 V CA 0.604 62.972 62.300 0.113 0.000 0.872 91 V CB 0.365 32.228 31.823 0.067 0.000 1.002 91 V HN 1.333 nan 8.190 nan 0.000 0.464 92 G N 4.165 113.047 108.800 0.137 0.000 2.612 92 G HA2 0.267 4.242 3.960 0.026 0.000 0.686 92 G HA3 0.267 4.242 3.960 0.026 0.000 0.686 92 G C -0.133 174.906 174.900 0.232 0.000 1.274 92 G CA -0.409 44.774 45.100 0.139 0.000 0.849 92 G HN 1.502 nan 8.290 nan 0.000 0.595 93 A N 0.253 123.186 122.820 0.189 0.000 3.063 93 A HA 0.636 4.972 4.320 0.026 0.000 0.263 93 A C 0.952 178.616 177.584 0.134 0.000 1.736 93 A CA 1.169 53.341 52.037 0.225 0.000 1.408 93 A CB -0.378 18.716 19.000 0.157 0.000 1.108 93 A HN 2.079 nan 8.150 nan 0.000 0.621 94 S N 1.589 117.353 115.700 0.107 0.000 2.528 94 S HA 0.319 4.805 4.470 0.026 0.000 0.303 94 S C 0.827 175.394 174.600 -0.054 0.000 1.123 94 S CA -0.602 57.616 58.200 0.029 0.000 1.138 94 S CB -0.118 63.103 63.200 0.035 0.000 0.984 94 S HN 0.544 nan 8.310 nan 0.000 0.474 95 I N 5.766 126.309 120.570 -0.045 0.000 2.394 95 I HA 0.039 4.225 4.170 0.026 0.000 0.251 95 I C 2.246 178.332 176.117 -0.051 0.000 1.136 95 I CA 1.711 62.965 61.300 -0.076 0.000 1.425 95 I CB -0.406 37.584 38.000 -0.015 0.000 1.079 95 I HN 0.748 nan 8.210 nan 0.000 0.425 96 A N 0.189 122.996 122.820 -0.021 0.000 1.902 96 A HA -0.243 4.093 4.320 0.026 0.000 0.217 96 A C 2.329 179.900 177.584 -0.022 0.000 1.181 96 A CA 1.902 53.933 52.037 -0.011 0.000 0.623 96 A CB -0.575 18.426 19.000 0.002 0.000 0.818 96 A HN 0.449 nan 8.150 nan 0.000 0.443 97 K N -0.455 119.931 120.400 -0.025 0.000 2.148 97 K HA -0.002 4.334 4.320 0.026 0.000 0.204 97 K C 1.799 178.374 176.600 -0.043 0.000 1.050 97 K CA 1.110 57.386 56.287 -0.018 0.000 0.942 97 K CB -0.265 32.239 32.500 0.006 0.000 0.724 97 K HN 0.304 nan 8.250 nan 0.000 0.446 98 V N 1.706 121.553 119.914 -0.112 0.000 2.295 98 V HA -0.268 3.868 4.120 0.026 0.000 0.246 98 V C 2.318 178.357 176.094 -0.091 0.000 1.049 98 V CA 1.977 64.181 62.300 -0.160 0.000 1.024 98 V CB -0.384 31.213 31.823 -0.378 0.000 0.648 98 V HN 0.395 nan 8.190 nan 0.000 0.447 99 E N -0.068 120.088 120.200 -0.073 0.000 2.110 99 E HA -0.263 4.103 4.350 0.026 0.000 0.193 99 E C 1.843 178.378 176.600 -0.108 0.000 0.988 99 E CA 1.481 57.830 56.400 -0.084 0.000 0.804 99 E CB -0.084 29.624 29.700 0.013 0.000 0.745 99 E HN 0.603 nan 8.360 nan 0.000 0.458 100 D N 0.333 120.697 120.400 -0.060 0.000 2.144 100 D HA -0.205 4.451 4.640 0.026 0.000 0.199 100 D C 1.906 178.160 176.300 -0.077 0.000 0.984 100 D CA 1.085 55.049 54.000 -0.059 0.000 0.834 100 D CB -0.258 40.521 40.800 -0.035 0.000 0.955 100 D HN 0.310 nan 8.370 nan 0.000 0.465 101 M N 0.130 119.712 119.600 -0.031 0.000 2.086 101 M HA -0.140 4.355 4.480 0.026 0.000 0.261 101 M C 2.072 178.401 176.300 0.048 0.000 1.067 101 M CA 1.271 56.605 55.300 0.058 0.000 1.116 101 M CB 0.010 32.687 32.600 0.128 0.000 1.348 101 M HN -0.075 nan 8.290 nan 0.000 0.407 102 I N 0.260 120.783 120.570 -0.079 0.000 2.163 102 I HA -0.350 3.836 4.170 0.026 0.000 0.243 102 I C 2.228 178.220 176.117 -0.208 0.000 1.085 102 I CA 1.553 62.740 61.300 -0.189 0.000 1.347 102 I CB -0.432 37.307 38.000 -0.435 0.000 1.044 102 I HN 0.291 nan 8.210 nan 0.000 0.408 103 K N 0.661 120.918 120.400 -0.238 0.000 2.057 103 K HA -0.233 4.102 4.320 0.026 0.000 0.207 103 K C 2.175 178.687 176.600 -0.146 0.000 1.049 103 K CA 1.346 57.543 56.287 -0.150 0.000 0.931 103 K CB -0.175 32.274 32.500 -0.085 0.000 0.714 103 K HN 0.208 nan 8.250 nan 0.000 0.440 104 K N 0.196 120.453 120.400 -0.239 0.000 2.097 104 K HA -0.122 4.214 4.320 0.026 0.000 0.206 104 K C 1.222 177.500 176.600 -0.536 0.000 1.049 104 K CA 1.385 57.404 56.287 -0.447 0.000 0.933 104 K CB 0.069 32.153 32.500 -0.693 0.000 0.717 104 K HN 0.043 nan 8.250 nan 0.000 0.442 105 F N 0.319 120.241 119.950 -0.047 0.000 2.721 105 F HA 0.269 4.815 4.527 0.031 0.000 0.301 105 F C 1.212 176.990 175.800 -0.036 0.000 1.096 105 F CA -0.545 57.433 58.000 -0.036 0.000 1.308 105 F CB 0.065 39.043 39.000 -0.037 0.000 1.086 105 F HN -0.048 nan 8.300 nan 0.000 0.587 106 I N 0.000 120.616 120.570 0.077 0.000 2.984 106 I HA 0.000 4.186 4.170 0.026 0.000 0.288 106 I CA 0.000 61.336 61.300 0.060 0.000 1.566 106 I CB 0.000 38.023 38.000 0.037 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494