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 1sfx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNPLGELVKA LEKLSFKPSD VRIYSLLLER GGXRVSEIAR ELDLSARFVR DATA SEQUENCE DRLKVLLKRG FVRREIVEKG WVGYIYSAEK PEKVLKEFKS SILGEIERIE DATA SEQUENCE KXFT 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 0.000 174.751 174.600 0.251 0.000 1.055 2 S CA 0.000 58.260 58.200 0.099 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 N N 3.804 122.671 118.700 0.279 0.000 2.329 3 N HA 0.690 5.428 4.740 -0.004 0.000 0.282 3 N C -2.247 173.412 175.510 0.249 0.000 1.198 3 N CA -1.709 51.499 53.050 0.263 0.000 0.790 3 N CB 1.796 40.336 38.487 0.088 0.000 1.579 3 N HN 0.242 nan 8.380 nan 0.000 0.475 4 P HA -0.133 nan 4.420 nan 0.000 0.218 4 P C 1.100 178.409 177.300 0.014 0.000 1.149 4 P CA 1.057 64.124 63.100 -0.055 0.000 0.817 4 P CB 0.395 31.873 31.700 -0.370 0.000 0.785 5 L N -0.654 120.564 121.223 -0.008 0.000 2.056 5 L HA -0.051 4.287 4.340 -0.004 0.000 0.207 5 L C 2.893 179.781 176.870 0.030 0.000 1.078 5 L CA 1.885 56.729 54.840 0.006 0.000 0.749 5 L CB -1.696 40.361 42.059 -0.004 0.000 0.901 5 L HN 0.063 nan 8.230 nan 0.000 0.433 6 G N -0.380 108.447 108.800 0.046 0.000 2.440 6 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 6 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 6 G C 1.457 176.390 174.900 0.055 0.000 1.154 6 G CA 0.389 45.518 45.100 0.048 0.000 0.767 6 G HN 0.273 nan 8.290 nan 0.000 0.552 7 E N 0.379 120.630 120.200 0.085 0.000 2.106 7 E HA 0.005 4.353 4.350 -0.004 0.000 0.192 7 E C 2.690 179.322 176.600 0.055 0.000 0.984 7 E CA 0.311 56.759 56.400 0.080 0.000 0.806 7 E CB -0.307 29.477 29.700 0.141 0.000 0.750 7 E HN 0.442 nan 8.360 nan 0.000 0.458 8 L N 0.339 121.593 121.223 0.052 0.000 2.083 8 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 8 L C 2.520 179.405 176.870 0.026 0.000 1.083 8 L CA 0.614 55.474 54.840 0.033 0.000 0.752 8 L CB -0.414 41.660 42.059 0.026 0.000 0.899 8 L HN -0.016 nan 8.230 nan 0.000 0.433 9 V N 0.049 119.979 119.914 0.027 0.000 2.287 9 V HA -0.332 3.786 4.120 -0.004 0.000 0.248 9 V C 2.507 178.612 176.094 0.018 0.000 1.053 9 V CA 1.865 64.179 62.300 0.023 0.000 1.027 9 V CB -0.498 31.338 31.823 0.022 0.000 0.646 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 K N 0.014 120.424 120.400 0.017 0.000 2.026 10 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 10 K C 2.305 178.905 176.600 -0.000 0.000 1.048 10 K CA 1.526 57.818 56.287 0.008 0.000 0.929 10 K CB -0.439 32.066 32.500 0.008 0.000 0.713 10 K HN 0.478 nan 8.250 nan 0.000 0.439 11 A N 1.028 123.848 122.820 0.001 0.000 1.933 11 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 11 A C 1.999 179.574 177.584 -0.015 0.000 1.175 11 A CA 1.281 53.309 52.037 -0.014 0.000 0.628 11 A CB -0.381 18.612 19.000 -0.012 0.000 0.814 11 A HN 0.096 nan 8.150 nan 0.000 0.444 12 L N -0.325 120.901 121.223 0.005 0.000 2.217 12 L HA -0.079 4.258 4.340 -0.004 0.000 0.211 12 L C 2.332 179.210 176.870 0.015 0.000 1.107 12 L CA 2.020 56.874 54.840 0.023 0.000 0.783 12 L CB -0.719 41.365 42.059 0.041 0.000 0.919 12 L HN 0.564 nan 8.230 nan 0.000 0.442 13 E N 0.418 120.622 120.200 0.005 0.000 2.051 13 E HA -0.250 4.098 4.350 -0.004 0.000 0.192 13 E C 2.234 178.820 176.600 -0.024 0.000 0.991 13 E CA 1.524 57.923 56.400 -0.001 0.000 0.799 13 E CB -0.158 29.543 29.700 0.003 0.000 0.748 13 E HN 0.308 nan 8.360 nan 0.000 0.449 14 K N -0.233 120.147 120.400 -0.032 0.000 2.147 14 K HA -0.058 4.260 4.320 -0.004 0.000 0.205 14 K C 1.606 178.153 176.600 -0.088 0.000 1.049 14 K CA 1.167 57.422 56.287 -0.054 0.000 0.936 14 K CB -0.059 32.410 32.500 -0.052 0.000 0.722 14 K HN 0.247 nan 8.250 nan 0.000 0.446 15 L N 1.379 122.554 121.223 -0.079 0.000 2.592 15 L HA 0.065 4.402 4.340 -0.004 0.000 0.227 15 L C 0.709 177.472 176.870 -0.179 0.000 1.127 15 L CA -0.449 54.334 54.840 -0.094 0.000 0.884 15 L CB 0.271 42.306 42.059 -0.040 0.000 1.065 15 L HN 0.099 nan 8.230 nan 0.000 0.457 16 S N -0.260 115.348 115.700 -0.153 0.000 2.593 16 S HA 0.341 4.809 4.470 -0.004 0.000 0.269 16 S C -0.446 173.941 174.600 -0.355 0.000 1.334 16 S CA -0.384 57.729 58.200 -0.146 0.000 1.015 16 S CB 0.539 63.731 63.200 -0.012 0.000 0.912 16 S HN 0.020 nan 8.310 nan 0.000 0.541 17 F N 0.583 120.580 119.950 0.078 0.000 2.469 17 F HA 0.476 5.001 4.527 -0.003 0.000 0.332 17 F C 0.806 176.641 175.800 0.057 0.000 1.103 17 F CA -0.987 57.052 58.000 0.064 0.000 0.979 17 F CB 1.612 40.626 39.000 0.024 0.000 1.137 17 F HN 0.481 nan 8.300 nan 0.000 0.463 18 K N 3.541 124.088 120.400 0.244 0.000 2.295 18 K HA 0.159 4.477 4.320 -0.004 0.000 0.270 18 K C -1.809 174.906 176.600 0.193 0.000 1.011 18 K CA -1.319 55.089 56.287 0.202 0.000 0.953 18 K CB 0.576 33.214 32.500 0.230 0.000 0.956 18 K HN 0.250 nan 8.250 nan 0.000 0.477 19 P HA -0.177 nan 4.420 nan 0.000 0.216 19 P C 0.791 178.160 177.300 0.115 0.000 1.150 19 P CA 1.322 64.485 63.100 0.104 0.000 0.843 19 P CB 0.262 32.008 31.700 0.078 0.000 0.787 20 S N -0.694 115.111 115.700 0.174 0.000 2.399 20 S HA -0.160 4.308 4.470 -0.004 0.000 0.231 20 S C 1.482 176.162 174.600 0.132 0.000 1.022 20 S CA 1.395 59.710 58.200 0.192 0.000 0.983 20 S CB -1.031 62.405 63.200 0.394 0.000 0.803 20 S HN 0.249 nan 8.310 nan 0.000 0.480 21 D N 1.272 121.754 120.400 0.136 0.000 2.123 21 D HA -0.073 4.565 4.640 -0.004 0.000 0.196 21 D C 2.044 178.398 176.300 0.090 0.000 0.992 21 D CA 0.825 54.905 54.000 0.133 0.000 0.833 21 D CB -0.564 40.394 40.800 0.262 0.000 0.954 21 D HN 0.228 nan 8.370 nan 0.000 0.455 22 V N 1.083 121.017 119.914 0.032 0.000 2.343 22 V HA -0.232 3.885 4.120 -0.004 0.000 0.247 22 V C 2.456 178.574 176.094 0.040 0.000 1.051 22 V CA 1.615 63.892 62.300 -0.038 0.000 1.036 22 V CB -0.391 31.384 31.823 -0.079 0.000 0.654 22 V HN 0.143 nan 8.190 nan 0.000 0.451 23 R N -0.484 120.047 120.500 0.053 0.000 2.092 23 R HA -0.012 4.325 4.340 -0.004 0.000 0.231 23 R C 2.254 178.589 176.300 0.058 0.000 1.119 23 R CA 1.390 57.522 56.100 0.053 0.000 0.970 23 R CB -0.353 29.980 30.300 0.055 0.000 0.864 23 R HN 0.440 nan 8.270 nan 0.000 0.440 24 I N -0.422 120.190 120.570 0.070 0.000 2.202 24 I HA -0.304 3.864 4.170 -0.004 0.000 0.242 24 I C 2.240 178.395 176.117 0.063 0.000 1.091 24 I CA 1.259 62.589 61.300 0.050 0.000 1.368 24 I CB -0.278 37.740 38.000 0.030 0.000 1.058 24 I HN 0.123 nan 8.210 nan 0.000 0.410 25 Y N 1.241 121.532 120.300 -0.014 0.000 2.145 25 Y HA -0.289 4.259 4.550 -0.004 0.000 0.286 25 Y C 2.819 178.703 175.900 -0.027 0.000 1.145 25 Y CA 1.915 60.003 58.100 -0.019 0.000 1.148 25 Y CB -0.200 38.224 38.460 -0.060 0.000 0.981 25 Y HN 0.029 nan 8.280 nan 0.000 0.507 26 S N 0.309 116.072 115.700 0.105 0.000 2.359 26 S HA -0.226 4.242 4.470 -0.004 0.000 0.224 26 S C 1.895 176.464 174.600 -0.052 0.000 1.035 26 S CA 1.561 59.777 58.200 0.025 0.000 1.018 26 S CB -0.775 62.451 63.200 0.043 0.000 0.876 26 S HN 0.465 nan 8.310 nan 0.000 0.448 27 L N 1.614 122.818 121.223 -0.033 0.000 2.017 27 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 27 L C 1.988 178.819 176.870 -0.065 0.000 1.073 27 L CA 1.618 56.438 54.840 -0.034 0.000 0.745 27 L CB -0.519 41.535 42.059 -0.009 0.000 0.894 27 L HN 0.298 nan 8.230 nan 0.000 0.432 28 L N -1.645 119.516 121.223 -0.103 0.000 2.093 28 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 28 L C 2.442 179.208 176.870 -0.174 0.000 1.085 28 L CA 0.757 55.526 54.840 -0.118 0.000 0.755 28 L CB -0.599 41.387 42.059 -0.121 0.000 0.904 28 L HN 0.305 nan 8.230 nan 0.000 0.435 29 L N 0.190 121.240 121.223 -0.288 0.000 2.056 29 L HA -0.216 4.122 4.340 -0.004 0.000 0.207 29 L C 2.591 179.389 176.870 -0.121 0.000 1.078 29 L CA 1.770 56.457 54.840 -0.256 0.000 0.749 29 L CB -0.490 41.368 42.059 -0.336 0.000 0.901 29 L HN 0.300 nan 8.230 nan 0.000 0.433 30 E N -0.597 119.549 120.200 -0.091 0.000 2.072 30 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 30 E C 1.829 178.406 176.600 -0.038 0.000 0.985 30 E CA 1.126 57.496 56.400 -0.049 0.000 0.801 30 E CB 0.079 29.759 29.700 -0.033 0.000 0.750 30 E HN 0.503 nan 8.360 nan 0.000 0.452 31 R N -0.676 119.800 120.500 -0.039 0.000 2.419 31 R HA 0.270 4.608 4.340 -0.004 0.000 0.235 31 R C 0.628 176.917 176.300 -0.018 0.000 0.899 31 R CA 0.300 56.386 56.100 -0.022 0.000 1.048 31 R CB 1.539 31.831 30.300 -0.013 0.000 1.182 31 R HN 0.230 nan 8.270 nan 0.000 0.544 32 G N 0.377 109.159 108.800 -0.030 0.000 2.610 32 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.304 32 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.304 32 G C 0.067 174.966 174.900 -0.003 0.000 1.309 32 G CA -0.830 44.258 45.100 -0.019 0.000 0.906 32 G HN 0.326 nan 8.290 nan 0.000 0.521 36 V N 0.846 120.854 119.914 0.157 0.000 2.332 36 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 36 V C 2.302 178.425 176.094 0.048 0.000 1.055 36 V CA 2.708 65.048 62.300 0.067 0.000 1.038 36 V CB -0.625 31.233 31.823 0.059 0.000 0.651 36 V HN 0.970 nan 8.190 nan 0.000 0.450 37 S N -0.031 115.704 115.700 0.059 0.000 2.382 37 S HA -0.251 4.217 4.470 -0.004 0.000 0.228 37 S C 1.780 176.404 174.600 0.041 0.000 1.027 37 S CA 1.684 59.911 58.200 0.044 0.000 0.991 37 S CB -0.484 62.741 63.200 0.043 0.000 0.823 37 S HN 0.738 nan 8.310 nan 0.000 0.469 38 E N 1.185 121.413 120.200 0.047 0.000 2.072 38 E HA 0.006 4.354 4.350 -0.004 0.000 0.191 38 E C 2.050 178.670 176.600 0.034 0.000 0.985 38 E CA 1.313 57.737 56.400 0.040 0.000 0.801 38 E CB -0.374 29.353 29.700 0.045 0.000 0.750 38 E HN 0.580 nan 8.360 nan 0.000 0.452 39 I N 1.311 121.901 120.570 0.033 0.000 2.179 39 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 39 I C 2.591 178.725 176.117 0.028 0.000 1.088 39 I CA 1.001 62.314 61.300 0.023 0.000 1.357 39 I CB -0.349 37.654 38.000 0.005 0.000 1.051 39 I HN 0.071 nan 8.210 nan 0.000 0.409 40 A N 0.784 123.623 122.820 0.032 0.000 1.908 40 A HA -0.262 4.055 4.320 -0.004 0.000 0.218 40 A C 2.463 180.070 177.584 0.040 0.000 1.181 40 A CA 1.923 53.987 52.037 0.045 0.000 0.627 40 A CB -0.702 18.326 19.000 0.047 0.000 0.818 40 A HN 0.359 nan 8.150 nan 0.000 0.445 41 R N -0.521 119.998 120.500 0.032 0.000 2.073 41 R HA -0.210 4.128 4.340 -0.004 0.000 0.234 41 R C 2.189 178.504 176.300 0.024 0.000 1.134 41 R CA 1.967 58.083 56.100 0.027 0.000 0.952 41 R CB -0.268 30.047 30.300 0.024 0.000 0.850 41 R HN 0.513 nan 8.270 nan 0.000 0.433 42 E N 0.569 120.784 120.200 0.025 0.000 2.110 42 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 42 E C 1.693 178.307 176.600 0.023 0.000 0.988 42 E CA 1.301 57.714 56.400 0.021 0.000 0.804 42 E CB -0.092 29.619 29.700 0.019 0.000 0.745 42 E HN 0.446 nan 8.360 nan 0.000 0.458 43 L N 0.104 121.345 121.223 0.031 0.000 2.592 43 L HA 0.104 4.441 4.340 -0.004 0.000 0.227 43 L C 0.322 177.214 176.870 0.037 0.000 1.127 43 L CA 0.292 55.154 54.840 0.038 0.000 0.884 43 L CB -0.185 41.906 42.059 0.053 0.000 1.065 43 L HN 0.131 nan 8.230 nan 0.000 0.457 44 D N 1.355 121.773 120.400 0.031 0.000 2.737 44 D HA -0.209 4.428 4.640 -0.004 0.000 0.238 44 D C -0.666 175.651 176.300 0.028 0.000 1.157 44 D CA 0.761 54.775 54.000 0.024 0.000 0.694 44 D CB -0.933 39.875 40.800 0.013 0.000 1.021 44 D HN 0.170 nan 8.370 nan 0.000 0.420 45 L N 0.049 121.303 121.223 0.052 0.000 2.323 45 L HA 0.447 4.785 4.340 -0.004 0.000 0.265 45 L C 0.697 177.617 176.870 0.084 0.000 1.012 45 L CA -1.170 53.717 54.840 0.080 0.000 0.820 45 L CB 1.825 43.992 42.059 0.180 0.000 1.334 45 L HN 0.086 nan 8.230 nan 0.000 0.427 46 S N 0.737 116.491 115.700 0.089 0.000 2.546 46 S HA 0.118 4.585 4.470 -0.004 0.000 0.290 46 S C 1.113 175.793 174.600 0.134 0.000 1.290 46 S CA 0.209 58.468 58.200 0.099 0.000 1.069 46 S CB 1.195 64.454 63.200 0.098 0.000 0.846 46 S HN 0.701 nan 8.310 nan 0.000 0.495 47 A N 6.163 129.030 122.820 0.080 0.000 1.933 47 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 47 A C 2.310 179.927 177.584 0.056 0.000 1.175 47 A CA 1.335 53.407 52.037 0.058 0.000 0.628 47 A CB -0.479 18.544 19.000 0.038 0.000 0.814 47 A HN 0.956 nan 8.150 nan 0.000 0.444 48 R N -1.960 118.582 120.500 0.071 0.000 2.091 48 R HA -0.145 4.193 4.340 -0.004 0.000 0.238 48 R C 2.013 178.363 176.300 0.083 0.000 1.136 48 R CA 1.692 57.831 56.100 0.066 0.000 0.959 48 R CB -0.516 29.826 30.300 0.071 0.000 0.856 48 R HN 0.610 nan 8.270 nan 0.000 0.437 49 F N 1.130 121.074 119.950 -0.010 0.000 2.102 49 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 49 F C 2.048 177.835 175.800 -0.021 0.000 1.105 49 F CA 1.271 59.264 58.000 -0.010 0.000 1.239 49 F CB -0.360 38.637 39.000 -0.004 0.000 0.991 49 F HN -0.279 nan 8.300 nan 0.000 0.474 50 V N 1.489 121.359 119.914 -0.073 0.000 2.287 50 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 50 V C 2.659 178.605 176.094 -0.247 0.000 1.053 50 V CA 2.286 64.475 62.300 -0.185 0.000 1.027 50 V CB -0.884 30.910 31.823 -0.049 0.000 0.646 50 V HN 0.364 nan 8.190 nan 0.000 0.447 51 R N 0.182 120.587 120.500 -0.159 0.000 2.094 51 R HA -0.238 4.100 4.340 -0.004 0.000 0.239 51 R C 2.017 178.209 176.300 -0.179 0.000 1.137 51 R CA 2.465 58.471 56.100 -0.156 0.000 0.943 51 R CB -0.473 29.801 30.300 -0.043 0.000 0.850 51 R HN 0.509 nan 8.270 nan 0.000 0.433 52 D N -0.201 120.098 120.400 -0.170 0.000 2.144 52 D HA -0.109 4.529 4.640 -0.004 0.000 0.200 52 D C 2.091 178.259 176.300 -0.220 0.000 0.978 52 D CA 0.819 54.726 54.000 -0.156 0.000 0.833 52 D CB -0.134 40.599 40.800 -0.111 0.000 0.961 52 D HN 0.149 nan 8.370 nan 0.000 0.470 53 R N 0.408 120.690 120.500 -0.364 0.000 2.092 53 R HA 0.024 4.362 4.340 -0.004 0.000 0.231 53 R C 2.537 178.716 176.300 -0.202 0.000 1.119 53 R CA 0.260 56.167 56.100 -0.322 0.000 0.970 53 R CB -1.076 28.940 30.300 -0.473 0.000 0.864 53 R HN 0.301 nan 8.270 nan 0.000 0.440 54 L N 0.801 121.865 121.223 -0.265 0.000 2.083 54 L HA -0.171 4.167 4.340 -0.004 0.000 0.209 54 L C 2.352 179.138 176.870 -0.141 0.000 1.083 54 L CA 1.464 56.128 54.840 -0.292 0.000 0.752 54 L CB -0.324 41.284 42.059 -0.753 0.000 0.899 54 L HN 0.153 nan 8.230 nan 0.000 0.433 55 K N -0.591 119.737 120.400 -0.120 0.000 2.097 55 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 55 K C 2.030 178.598 176.600 -0.054 0.000 1.049 55 K CA 1.142 57.400 56.287 -0.048 0.000 0.933 55 K CB -0.177 32.295 32.500 -0.046 0.000 0.717 55 K HN 0.112 nan 8.250 nan 0.000 0.442 56 V N 1.854 121.725 119.914 -0.072 0.000 2.307 56 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 56 V C 2.185 178.239 176.094 -0.066 0.000 1.045 56 V CA 1.591 63.849 62.300 -0.069 0.000 1.024 56 V CB -0.391 31.393 31.823 -0.065 0.000 0.651 56 V HN 0.273 nan 8.190 nan 0.000 0.449 57 L N -0.766 120.450 121.223 -0.012 0.000 2.131 57 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 57 L C 2.409 179.271 176.870 -0.015 0.000 1.092 57 L CA 1.034 55.905 54.840 0.051 0.000 0.759 57 L CB -0.551 41.622 42.059 0.190 0.000 0.903 57 L HN 0.344 nan 8.230 nan 0.000 0.435 58 L N 0.408 121.636 121.223 0.008 0.000 2.027 58 L HA -0.211 4.127 4.340 -0.004 0.000 0.206 58 L C 2.565 179.396 176.870 -0.065 0.000 1.074 58 L CA 1.822 56.670 54.840 0.014 0.000 0.745 58 L CB -0.501 41.590 42.059 0.052 0.000 0.898 58 L HN 0.111 nan 8.230 nan 0.000 0.433 59 K N -0.706 119.639 120.400 -0.091 0.000 2.147 59 K HA -0.149 4.169 4.320 -0.004 0.000 0.205 59 K C 2.093 178.580 176.600 -0.188 0.000 1.049 59 K CA 1.277 57.495 56.287 -0.114 0.000 0.936 59 K CB -0.041 32.401 32.500 -0.098 0.000 0.722 59 K HN 0.319 nan 8.250 nan 0.000 0.446 60 R N -1.009 119.301 120.500 -0.316 0.000 2.275 60 R HA 0.042 4.380 4.340 -0.004 0.000 0.199 60 R C 0.882 176.768 176.300 -0.691 0.000 0.989 60 R CA 0.659 56.399 56.100 -0.600 0.000 1.016 60 R CB 0.281 29.992 30.300 -0.981 0.000 0.918 60 R HN 0.461 nan 8.270 nan 0.000 0.473 61 G N 0.299 108.885 108.800 -0.357 0.000 2.132 61 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.228 61 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.228 61 G C 0.305 175.306 174.900 0.167 0.000 1.000 61 G CA -0.161 44.887 45.100 -0.088 0.000 0.693 61 G HN 0.265 nan 8.290 nan 0.000 0.515 62 F N -0.201 119.831 119.950 0.136 0.000 2.678 62 F HA 0.446 4.971 4.527 -0.003 0.000 0.291 62 F C 1.440 177.386 175.800 0.242 0.000 1.123 62 F CA -0.151 57.955 58.000 0.178 0.000 1.395 62 F CB 0.025 39.122 39.000 0.162 0.000 1.121 62 F HN 0.496 nan 8.300 nan 0.000 0.592 63 V N -0.734 119.380 119.914 0.335 0.000 3.102 63 V HA 0.780 4.898 4.120 -0.004 0.000 0.312 63 V C -0.462 175.736 176.094 0.174 0.000 1.135 63 V CA -1.246 61.209 62.300 0.259 0.000 1.022 63 V CB 2.461 34.447 31.823 0.271 0.000 1.056 63 V HN 0.221 nan 8.190 nan 0.000 0.436 64 R N 1.706 122.285 120.500 0.132 0.000 2.912 64 R HA 0.907 5.245 4.340 -0.004 0.000 0.262 64 R C -0.819 175.457 176.300 -0.040 0.000 1.057 64 R CA -1.094 55.033 56.100 0.044 0.000 0.981 64 R CB 2.070 32.389 30.300 0.031 0.000 1.201 64 R HN 1.017 nan 8.270 nan 0.000 0.484 65 R N 0.116 120.516 120.500 -0.168 0.000 2.774 65 R HA 0.445 4.783 4.340 -0.004 0.000 0.272 65 R C -1.373 174.854 176.300 -0.122 0.000 1.000 65 R CA -1.043 54.856 56.100 -0.334 0.000 0.906 65 R CB 2.167 31.918 30.300 -0.914 0.000 1.227 65 R HN 0.752 nan 8.270 nan 0.000 0.468 66 E N 2.667 122.853 120.200 -0.023 0.000 2.248 66 E HA 0.288 4.636 4.350 -0.004 0.000 0.267 66 E C -1.103 175.573 176.600 0.127 0.000 0.877 66 E CA -0.983 55.454 56.400 0.061 0.000 0.759 66 E CB 2.277 31.986 29.700 0.016 0.000 1.182 66 E HN 0.613 nan 8.360 nan 0.000 0.418 67 I N 4.004 124.623 120.570 0.082 0.000 2.575 67 I HA 0.160 4.328 4.170 -0.004 0.000 0.285 67 I C -0.676 175.371 176.117 -0.117 0.000 1.085 67 I CA -0.157 61.034 61.300 -0.182 0.000 1.403 67 I CB 0.948 38.812 38.000 -0.225 0.000 1.409 67 I HN 0.263 nan 8.210 nan 0.000 0.557 68 V N 7.520 127.344 119.914 -0.149 0.000 2.709 68 V HA 0.462 4.580 4.120 -0.004 0.000 0.308 68 V C -0.892 175.156 176.094 -0.077 0.000 1.062 68 V CA -0.324 61.929 62.300 -0.078 0.000 0.901 68 V CB 1.958 33.759 31.823 -0.038 0.000 1.003 68 V HN 0.866 nan 8.190 nan 0.000 0.425 69 E N 5.272 125.439 120.200 -0.055 0.000 2.675 69 E HA 0.372 4.720 4.350 -0.004 0.000 0.236 69 E C -0.235 176.336 176.600 -0.048 0.000 1.059 69 E CA -0.620 55.752 56.400 -0.047 0.000 0.775 69 E CB 0.952 30.620 29.700 -0.053 0.000 1.356 69 E HN 0.618 nan 8.360 nan 0.000 0.403 70 K N 1.576 121.953 120.400 -0.038 0.000 2.020 70 K HA 0.137 4.455 4.320 -0.004 0.000 0.206 70 K C 1.329 177.868 176.600 -0.102 0.000 1.038 70 K CA 1.433 57.689 56.287 -0.052 0.000 0.947 70 K CB -0.305 32.177 32.500 -0.029 0.000 0.744 70 K HN 0.470 nan 8.250 nan 0.000 0.442 71 G N -0.653 108.068 108.800 -0.132 0.000 2.598 71 G HA2 0.062 4.020 3.960 -0.004 0.000 0.225 71 G HA3 0.062 4.020 3.960 -0.004 0.000 0.225 71 G C -0.347 174.343 174.900 -0.351 0.000 1.631 71 G CA -0.380 44.525 45.100 -0.324 0.000 0.821 71 G HN 0.190 nan 8.290 nan 0.000 0.610 72 W N 0.122 121.409 121.300 -0.022 0.000 2.251 72 W HA 0.563 5.220 4.660 -0.004 0.000 0.329 72 W C 0.351 176.843 176.519 -0.045 0.000 1.234 72 W CA -0.797 56.532 57.345 -0.027 0.000 1.228 72 W CB 1.252 30.702 29.460 -0.016 0.000 1.135 72 W HN 0.094 nan 8.180 nan 0.000 0.576 73 V N 3.449 123.492 119.914 0.214 0.000 2.686 73 V HA 0.813 4.931 4.120 -0.004 0.000 0.295 73 V C 0.312 176.406 176.094 -0.001 0.000 1.055 73 V CA 0.388 62.712 62.300 0.039 0.000 1.050 73 V CB 0.474 32.289 31.823 -0.013 0.000 0.984 73 V HN 0.702 nan 8.190 nan 0.000 0.482 74 G N 4.272 113.001 108.800 -0.118 0.000 2.559 74 G HA2 0.504 4.462 3.960 -0.004 0.000 0.291 74 G HA3 0.504 4.462 3.960 -0.004 0.000 0.291 74 G C -2.234 172.509 174.900 -0.262 0.000 1.424 74 G CA -0.636 44.396 45.100 -0.114 0.000 0.786 74 G HN 0.568 nan 8.290 nan 0.000 0.485 75 Y N -0.434 119.882 120.300 0.027 0.000 2.409 75 Y HA 0.651 5.199 4.550 -0.003 0.000 0.339 75 Y C 0.603 176.471 175.900 -0.053 0.000 1.033 75 Y CA -0.699 57.347 58.100 -0.091 0.000 1.094 75 Y CB 2.030 40.337 38.460 -0.257 0.000 1.210 75 Y HN 0.298 nan 8.280 nan 0.000 0.456 76 I N 4.029 124.635 120.570 0.060 0.000 2.321 76 I HA 0.229 4.397 4.170 -0.004 0.000 0.291 76 I C -1.068 175.025 176.117 -0.040 0.000 0.998 76 I CA -0.718 60.620 61.300 0.064 0.000 1.227 76 I CB 0.666 38.693 38.000 0.045 0.000 1.368 76 I HN 0.500 nan 8.210 nan 0.000 0.466 77 Y N 4.310 124.653 120.300 0.071 0.000 2.334 77 Y HA 0.427 4.975 4.550 -0.004 0.000 0.328 77 Y C 0.655 176.566 175.900 0.018 0.000 1.130 77 Y CA -0.230 57.894 58.100 0.039 0.000 1.163 77 Y CB 1.820 40.296 38.460 0.027 0.000 1.207 77 Y HN 0.568 nan 8.280 nan 0.000 0.471 78 S N 1.061 116.847 115.700 0.144 0.000 2.599 78 S HA 0.882 5.350 4.470 -0.004 0.000 0.287 78 S C -0.849 173.782 174.600 0.052 0.000 1.105 78 S CA -1.200 57.038 58.200 0.064 0.000 0.899 78 S CB 1.574 64.792 63.200 0.030 0.000 1.100 78 S HN 0.838 nan 8.310 nan 0.000 0.482 79 A N 1.634 124.423 122.820 -0.053 0.000 2.401 79 A HA 0.507 4.824 4.320 -0.004 0.000 0.259 79 A C 0.468 178.070 177.584 0.030 0.000 1.103 79 A CA -0.409 51.557 52.037 -0.119 0.000 0.789 79 A CB -0.126 18.529 19.000 -0.575 0.000 1.035 79 A HN 0.757 nan 8.150 nan 0.000 0.491 80 E N 1.520 121.834 120.200 0.189 0.000 2.390 80 E HA 0.097 4.445 4.350 -0.004 0.000 0.261 80 E C 0.166 176.894 176.600 0.212 0.000 1.076 80 E CA -0.201 56.317 56.400 0.196 0.000 0.905 80 E CB 0.744 30.593 29.700 0.248 0.000 0.984 80 E HN 0.707 nan 8.360 nan 0.000 0.427 81 K N 1.636 122.121 120.400 0.142 0.000 2.355 81 K HA 0.107 4.424 4.320 -0.004 0.000 0.270 81 K C -2.050 174.637 176.600 0.146 0.000 1.003 81 K CA -1.164 55.196 56.287 0.123 0.000 0.957 81 K CB 0.447 32.992 32.500 0.074 0.000 0.939 81 K HN -0.035 nan 8.250 nan 0.000 0.482 82 P HA -0.217 nan 4.420 nan 0.000 0.217 82 P C 0.606 177.912 177.300 0.010 0.000 1.151 82 P CA 1.503 64.634 63.100 0.052 0.000 0.849 82 P CB 0.124 31.845 31.700 0.034 0.000 0.787 83 E N -0.564 119.655 120.200 0.032 0.000 2.150 83 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 83 E C 2.033 178.666 176.600 0.055 0.000 0.985 83 E CA 0.845 57.263 56.400 0.031 0.000 0.814 83 E CB -0.241 29.478 29.700 0.031 0.000 0.752 83 E HN 0.297 nan 8.360 nan 0.000 0.466 84 K N 1.009 121.457 120.400 0.080 0.000 2.057 84 K HA -0.114 4.203 4.320 -0.004 0.000 0.206 84 K C 2.077 178.773 176.600 0.160 0.000 1.050 84 K CA 0.852 57.209 56.287 0.116 0.000 0.935 84 K CB 0.084 32.661 32.500 0.129 0.000 0.715 84 K HN -0.078 nan 8.250 nan 0.000 0.439 85 V N 1.975 121.959 119.914 0.116 0.000 2.287 85 V HA -0.288 3.830 4.120 -0.004 0.000 0.248 85 V C 2.346 178.451 176.094 0.018 0.000 1.053 85 V CA 1.828 64.136 62.300 0.013 0.000 1.027 85 V CB -0.407 31.199 31.823 -0.361 0.000 0.646 85 V HN 0.338 nan 8.190 nan 0.000 0.447 86 L N -0.398 120.816 121.223 -0.014 0.000 2.093 86 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 86 L C 2.589 179.549 176.870 0.150 0.000 1.085 86 L CA 1.822 56.686 54.840 0.040 0.000 0.755 86 L CB -0.647 41.406 42.059 -0.009 0.000 0.904 86 L HN 0.318 nan 8.230 nan 0.000 0.435 87 K N 0.106 120.583 120.400 0.128 0.000 2.026 87 K HA -0.189 4.129 4.320 -0.004 0.000 0.208 87 K C 2.039 178.738 176.600 0.164 0.000 1.048 87 K CA 1.301 57.664 56.287 0.126 0.000 0.929 87 K CB 0.112 32.670 32.500 0.096 0.000 0.713 87 K HN 0.237 nan 8.250 nan 0.000 0.439 88 E N 0.052 120.393 120.200 0.234 0.000 2.072 88 E HA -0.184 4.164 4.350 -0.004 0.000 0.191 88 E C 1.870 178.651 176.600 0.302 0.000 0.985 88 E CA 0.916 57.469 56.400 0.256 0.000 0.801 88 E CB -0.327 29.572 29.700 0.331 0.000 0.750 88 E HN 0.322 nan 8.360 nan 0.000 0.452 89 F N 2.351 122.494 119.950 0.321 0.000 2.126 89 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 89 F C 2.453 178.339 175.800 0.143 0.000 1.096 89 F CA 1.737 59.908 58.000 0.286 0.000 1.255 89 F CB -0.002 39.134 39.000 0.227 0.000 0.997 89 F HN -0.123 nan 8.300 nan 0.000 0.479 90 K N -0.223 120.310 120.400 0.221 0.000 2.032 90 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 90 K C 2.302 178.892 176.600 -0.017 0.000 1.048 90 K CA 1.777 58.120 56.287 0.094 0.000 0.927 90 K CB -0.396 32.178 32.500 0.124 0.000 0.712 90 K HN 0.240 nan 8.250 nan 0.000 0.441 91 S N 0.205 115.912 115.700 0.012 0.000 2.370 91 S HA -0.164 4.303 4.470 -0.004 0.000 0.226 91 S C 1.996 176.553 174.600 -0.070 0.000 1.033 91 S CA 1.626 59.817 58.200 -0.015 0.000 1.011 91 S CB -0.334 62.872 63.200 0.011 0.000 0.852 91 S HN 0.446 nan 8.310 nan 0.000 0.457 92 S N 0.905 116.536 115.700 -0.116 0.000 2.355 92 S HA 0.007 4.475 4.470 -0.004 0.000 0.222 92 S C 1.846 176.305 174.600 -0.234 0.000 1.031 92 S CA 1.057 59.154 58.200 -0.172 0.000 0.993 92 S CB -0.385 62.697 63.200 -0.196 0.000 0.859 92 S HN 0.501 nan 8.310 nan 0.000 0.453 93 I N 0.904 121.249 120.570 -0.375 0.000 2.315 93 I HA -0.088 4.080 4.170 -0.004 0.000 0.248 93 I C 2.002 178.030 176.117 -0.148 0.000 1.117 93 I CA 1.031 62.140 61.300 -0.318 0.000 1.404 93 I CB -0.075 37.655 38.000 -0.450 0.000 1.071 93 I HN 0.344 nan 8.210 nan 0.000 0.419 94 L N 0.224 121.382 121.223 -0.108 0.000 2.046 94 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 94 L C 2.603 179.445 176.870 -0.047 0.000 1.077 94 L CA 1.507 56.316 54.840 -0.053 0.000 0.747 94 L CB -1.356 40.685 42.059 -0.030 0.000 0.896 94 L HN 0.375 nan 8.230 nan 0.000 0.432 95 G N -0.540 108.224 108.800 -0.059 0.000 2.440 95 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.218 95 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.218 95 G C 1.469 176.342 174.900 -0.046 0.000 1.154 95 G CA 0.464 45.535 45.100 -0.049 0.000 0.767 95 G HN 0.293 nan 8.290 nan 0.000 0.552 96 E N 0.422 120.584 120.200 -0.064 0.000 2.072 96 E HA -0.037 4.311 4.350 -0.004 0.000 0.191 96 E C 2.653 179.240 176.600 -0.023 0.000 0.985 96 E CA 0.465 56.835 56.400 -0.050 0.000 0.801 96 E CB -0.208 29.450 29.700 -0.071 0.000 0.750 96 E HN 0.522 nan 8.360 nan 0.000 0.452 97 I N 1.247 121.803 120.570 -0.023 0.000 2.226 97 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 97 I C 2.269 178.396 176.117 0.015 0.000 1.100 97 I CA 1.213 62.514 61.300 0.002 0.000 1.374 97 I CB -0.269 37.729 38.000 -0.004 0.000 1.057 97 I HN 0.072 nan 8.210 nan 0.000 0.413 98 E N 0.439 120.640 120.200 0.003 0.000 2.077 98 E HA -0.260 4.088 4.350 -0.004 0.000 0.193 98 E C 2.283 178.891 176.600 0.014 0.000 0.989 98 E CA 0.946 57.352 56.400 0.009 0.000 0.800 98 E CB -0.151 29.547 29.700 -0.002 0.000 0.746 98 E HN 0.342 nan 8.360 nan 0.000 0.452 99 R N 0.888 121.390 120.500 0.003 0.000 2.081 99 R HA -0.148 4.190 4.340 -0.004 0.000 0.235 99 R C 2.206 178.514 176.300 0.014 0.000 1.131 99 R CA 1.286 57.384 56.100 -0.002 0.000 0.960 99 R CB -0.184 30.106 30.300 -0.016 0.000 0.856 99 R HN 0.161 nan 8.270 nan 0.000 0.436 100 I N 0.708 121.304 120.570 0.043 0.000 2.315 100 I HA -0.208 3.959 4.170 -0.004 0.000 0.248 100 I C 2.074 178.312 176.117 0.202 0.000 1.117 100 I CA 1.293 62.658 61.300 0.108 0.000 1.404 100 I CB -0.248 37.834 38.000 0.137 0.000 1.071 100 I HN 0.274 nan 8.210 nan 0.000 0.419 101 E N 0.876 121.162 120.200 0.145 0.000 2.085 101 E HA -0.168 4.180 4.350 -0.004 0.000 0.194 101 E C 0.995 177.680 176.600 0.141 0.000 0.994 101 E CA 0.996 57.490 56.400 0.156 0.000 0.801 101 E CB 0.054 29.800 29.700 0.076 0.000 0.743 101 E HN 0.439 nan 8.360 nan 0.000 0.453 105 T N 0.000 114.633 114.554 0.132 0.000 3.816 105 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 105 T CA 0.000 62.143 62.100 0.072 0.000 1.349 105 T CB 0.000 68.901 68.868 0.056 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658