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 1ytf_1_D DATA FIRST_RESID 5 DATA SEQUENCE GYYELYRRST IGNSLVDALD TLISDGRIEA SLAMRVLETF DKVVAETLKD DATA SEQUENCE NTQSKLTVKG NLDTYGFCDD VWTFIVKNCQ VTVEXXXXXX XXXXXXXXXS DATA SEQUENCE VISVDKLRIV ACNSK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 5 G C 0.000 174.682 174.900 -0.364 0.000 0.946 5 G CA 0.000 44.841 45.100 -0.431 0.000 0.502 6 Y N -1.956 118.186 120.300 -0.262 0.000 2.600 6 Y HA -0.156 4.385 4.550 -0.016 0.000 0.035 6 Y C 0.048 175.848 175.900 -0.167 0.000 1.792 6 Y CA -0.461 57.518 58.100 -0.202 0.000 1.349 6 Y CB -1.971 36.454 38.460 -0.058 0.000 1.999 6 Y HN 0.659 nan 8.280 nan 0.000 0.269 7 Y N 1.528 121.926 120.300 0.163 0.000 2.326 7 Y HA 0.234 4.779 4.550 -0.009 0.000 0.333 7 Y C 1.445 177.393 175.900 0.080 0.000 1.240 7 Y CA -0.586 57.553 58.100 0.064 0.000 1.365 7 Y CB 0.558 39.005 38.460 -0.022 0.000 1.289 7 Y HN 0.541 nan 8.280 nan 0.000 0.548 8 E N 1.639 121.969 120.200 0.218 0.000 2.444 8 E HA -0.014 4.327 4.350 -0.015 0.000 0.191 8 E C 1.350 178.017 176.600 0.112 0.000 1.041 8 E CA 0.015 56.520 56.400 0.174 0.000 0.883 8 E CB 0.066 29.848 29.700 0.136 0.000 1.024 8 E HN 0.515 nan 8.360 nan 0.000 0.470 9 L N -1.325 119.893 121.223 -0.009 0.000 2.131 9 L HA -0.145 4.186 4.340 -0.015 0.000 0.210 9 L C 1.559 178.384 176.870 -0.075 0.000 1.092 9 L CA 1.680 56.443 54.840 -0.127 0.000 0.759 9 L CB -1.893 39.992 42.059 -0.291 0.000 0.903 9 L HN 0.080 nan 8.230 nan 0.000 0.435 10 Y N 0.975 121.375 120.300 0.166 0.000 2.639 10 Y HA 0.043 4.584 4.550 -0.015 0.000 0.297 10 Y C 2.530 178.657 175.900 0.377 0.000 1.151 10 Y CA 0.409 58.629 58.100 0.200 0.000 1.335 10 Y CB -0.732 37.774 38.460 0.078 0.000 0.994 10 Y HN 0.255 nan 8.280 nan 0.000 0.548 11 R N -0.053 120.711 120.500 0.439 0.000 2.235 11 R HA -0.026 4.305 4.340 -0.015 0.000 0.213 11 R C 1.598 177.982 176.300 0.140 0.000 1.059 11 R CA 0.638 56.906 56.100 0.279 0.000 0.997 11 R CB -0.115 30.276 30.300 0.152 0.000 0.884 11 R HN 0.360 nan 8.270 nan 0.000 0.462 12 R N 0.760 121.346 120.500 0.142 0.000 2.313 12 R HA 0.039 4.370 4.340 -0.015 0.000 0.199 12 R C 0.867 177.232 176.300 0.109 0.000 0.958 12 R CA 0.233 56.386 56.100 0.088 0.000 1.047 12 R CB 0.216 30.551 30.300 0.058 0.000 0.955 12 R HN 0.098 nan 8.270 nan 0.000 0.481 13 S N -0.673 115.133 115.700 0.177 0.000 2.645 13 S HA 0.100 4.561 4.470 -0.015 0.000 0.266 13 S C 1.248 175.921 174.600 0.122 0.000 1.258 13 S CA -0.597 57.706 58.200 0.172 0.000 0.990 13 S CB 1.468 64.818 63.200 0.250 0.000 0.967 13 S HN -0.051 nan 8.310 nan 0.000 0.556 14 T N 1.243 115.857 114.554 0.099 0.000 2.635 14 T HA -0.143 4.198 4.350 -0.015 0.000 0.267 14 T C 1.616 176.355 174.700 0.065 0.000 1.040 14 T CA 1.736 63.876 62.100 0.066 0.000 1.156 14 T CB -0.603 68.300 68.868 0.057 0.000 0.863 14 T HN 0.621 nan 8.240 nan 0.000 0.430 15 I N 0.659 121.293 120.570 0.108 0.000 2.394 15 I HA -0.084 4.077 4.170 -0.015 0.000 0.251 15 I C 2.466 178.615 176.117 0.052 0.000 1.136 15 I CA 1.287 62.658 61.300 0.118 0.000 1.425 15 I CB -0.451 37.661 38.000 0.188 0.000 1.079 15 I HN 0.329 nan 8.210 nan 0.000 0.425 16 G N 0.581 109.446 108.800 0.108 0.000 2.404 16 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.215 16 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.215 16 G C 1.426 176.203 174.900 -0.206 0.000 1.174 16 G CA 0.566 45.552 45.100 -0.190 0.000 0.780 16 G HN 0.339 nan 8.290 nan 0.000 0.537 17 N N 0.971 119.634 118.700 -0.062 0.000 2.084 17 N HA -0.098 4.633 4.740 -0.015 0.000 0.190 17 N C 2.577 178.040 175.510 -0.077 0.000 1.030 17 N CA 1.383 54.400 53.050 -0.056 0.000 0.849 17 N CB -0.338 38.141 38.487 -0.012 0.000 1.012 17 N HN 0.198 nan 8.380 nan 0.000 0.423 18 S N 1.514 117.175 115.700 -0.064 0.000 2.365 18 S HA -0.145 4.316 4.470 -0.015 0.000 0.225 18 S C 1.974 176.518 174.600 -0.093 0.000 1.039 18 S CA 0.789 58.955 58.200 -0.057 0.000 1.033 18 S CB -0.413 62.769 63.200 -0.031 0.000 0.887 18 S HN 0.231 nan 8.310 nan 0.000 0.447 19 L N 1.950 123.073 121.223 -0.166 0.000 2.017 19 L HA -0.049 4.282 4.340 -0.015 0.000 0.208 19 L C 2.242 179.010 176.870 -0.169 0.000 1.073 19 L CA 1.575 56.291 54.840 -0.208 0.000 0.745 19 L CB -0.862 40.944 42.059 -0.423 0.000 0.894 19 L HN 0.132 nan 8.230 nan 0.000 0.432 20 V N 0.182 119.988 119.914 -0.180 0.000 2.252 20 V HA -0.354 3.757 4.120 -0.015 0.000 0.249 20 V C 2.349 178.398 176.094 -0.075 0.000 1.056 20 V CA 2.167 64.396 62.300 -0.118 0.000 1.022 20 V CB -0.831 30.933 31.823 -0.098 0.000 0.641 20 V HN 0.485 nan 8.190 nan 0.000 0.445 21 D N 0.098 120.459 120.400 -0.065 0.000 2.123 21 D HA -0.138 4.492 4.640 -0.015 0.000 0.196 21 D C 2.200 178.476 176.300 -0.040 0.000 0.992 21 D CA 1.684 55.658 54.000 -0.043 0.000 0.833 21 D CB -0.469 40.310 40.800 -0.035 0.000 0.954 21 D HN 0.452 nan 8.370 nan 0.000 0.455 22 A N 0.724 123.516 122.820 -0.047 0.000 1.865 22 A HA -0.152 4.158 4.320 -0.015 0.000 0.217 22 A C 2.425 179.988 177.584 -0.035 0.000 1.191 22 A CA 1.135 53.150 52.037 -0.037 0.000 0.623 22 A CB -0.949 18.026 19.000 -0.040 0.000 0.826 22 A HN 0.213 nan 8.150 nan 0.000 0.444 23 L N -0.523 120.673 121.223 -0.044 0.000 2.012 23 L HA -0.233 4.098 4.340 -0.015 0.000 0.210 23 L C 2.229 179.082 176.870 -0.028 0.000 1.073 23 L CA 1.612 56.431 54.840 -0.036 0.000 0.748 23 L CB -0.785 41.248 42.059 -0.044 0.000 0.891 23 L HN 0.325 nan 8.230 nan 0.000 0.431 24 D N -0.591 119.790 120.400 -0.030 0.000 2.158 24 D HA -0.164 4.467 4.640 -0.015 0.000 0.197 24 D C 2.153 178.443 176.300 -0.018 0.000 0.995 24 D CA 1.720 55.706 54.000 -0.023 0.000 0.846 24 D CB -0.188 40.598 40.800 -0.024 0.000 0.941 24 D HN 0.309 nan 8.370 nan 0.000 0.456 25 T N 0.983 115.525 114.554 -0.019 0.000 2.701 25 T HA -0.040 4.301 4.350 -0.015 0.000 0.263 25 T C 2.225 176.917 174.700 -0.012 0.000 1.040 25 T CA 0.427 62.518 62.100 -0.015 0.000 1.147 25 T CB -0.295 68.564 68.868 -0.015 0.000 0.865 25 T HN 0.135 nan 8.240 nan 0.000 0.426 26 L N 0.372 121.586 121.223 -0.014 0.000 2.081 26 L HA -0.112 4.219 4.340 -0.015 0.000 0.212 26 L C 2.426 179.291 176.870 -0.009 0.000 1.080 26 L CA 1.270 56.104 54.840 -0.011 0.000 0.754 26 L CB -0.725 41.327 42.059 -0.011 0.000 0.893 26 L HN 0.311 nan 8.230 nan 0.000 0.433 27 I N -0.996 119.568 120.570 -0.010 0.000 2.141 27 I HA -0.236 3.925 4.170 -0.015 0.000 0.236 27 I C 2.623 178.736 176.117 -0.007 0.000 1.071 27 I CA 1.259 62.554 61.300 -0.008 0.000 1.345 27 I CB -0.294 37.700 38.000 -0.009 0.000 1.066 27 I HN 0.149 nan 8.210 nan 0.000 0.406 28 S N 0.432 116.127 115.700 -0.008 0.000 2.335 28 S HA -0.242 4.219 4.470 -0.015 0.000 0.216 28 S C 1.686 176.283 174.600 -0.006 0.000 1.032 28 S CA 1.799 59.995 58.200 -0.007 0.000 1.000 28 S CB -0.519 62.676 63.200 -0.008 0.000 0.928 28 S HN 0.504 nan 8.310 nan 0.000 0.434 29 D N 1.045 121.441 120.400 -0.007 0.000 2.133 29 D HA -0.064 4.567 4.640 -0.015 0.000 0.192 29 D C 1.320 177.617 176.300 -0.005 0.000 1.001 29 D CA 1.633 55.629 54.000 -0.006 0.000 0.844 29 D CB -0.575 40.221 40.800 -0.007 0.000 0.944 29 D HN 0.357 nan 8.370 nan 0.000 0.447 30 G N -0.986 107.811 108.800 -0.005 0.000 3.182 30 G HA2 0.311 4.262 3.960 -0.015 0.000 0.167 30 G HA3 0.311 4.262 3.960 -0.015 0.000 0.167 30 G C 0.319 175.217 174.900 -0.004 0.000 1.537 30 G CA 0.047 45.144 45.100 -0.005 0.000 1.046 30 G HN 0.353 nan 8.290 nan 0.000 0.580 31 R N -1.069 119.429 120.500 -0.004 0.000 2.508 31 R HA 0.277 4.607 4.340 -0.015 0.000 0.420 31 R C -0.954 175.345 176.300 -0.003 0.000 0.866 31 R CA -0.503 55.595 56.100 -0.003 0.000 1.103 31 R CB -0.395 29.904 30.300 -0.002 0.000 1.657 31 R HN 0.208 nan 8.270 nan 0.000 0.562 32 I N 2.804 123.371 120.570 -0.004 0.000 2.598 32 I HA 0.019 4.180 4.170 -0.015 0.000 0.284 32 I C 0.516 176.631 176.117 -0.003 0.000 1.140 32 I CA -0.031 61.266 61.300 -0.003 0.000 1.420 32 I CB 0.641 38.638 38.000 -0.005 0.000 1.387 32 I HN 0.114 nan 8.210 nan 0.000 0.553 33 E N 5.056 125.255 120.200 -0.002 0.000 2.924 33 E HA 0.080 4.420 4.350 -0.015 0.000 0.236 33 E C 0.240 176.839 176.600 -0.001 0.000 1.028 33 E CA 0.261 56.661 56.400 -0.001 0.000 0.952 33 E CB 0.000 29.700 29.700 0.001 0.000 0.918 33 E HN 0.637 nan 8.360 nan 0.000 0.536 34 A N 2.973 125.792 122.820 -0.002 0.000 2.262 34 A HA 0.404 4.715 4.320 -0.015 0.000 0.273 34 A C 1.323 178.908 177.584 0.001 0.000 1.202 34 A CA 0.309 52.345 52.037 -0.002 0.000 0.811 34 A CB 0.299 19.297 19.000 -0.002 0.000 1.159 34 A HN 0.740 nan 8.150 nan 0.000 0.505 35 S N -2.481 113.220 115.700 0.002 0.000 1.799 35 S HA -0.260 4.200 4.470 -0.015 0.000 0.230 35 S C 1.208 175.813 174.600 0.007 0.000 0.932 35 S CA 1.456 59.660 58.200 0.005 0.000 1.516 35 S CB -1.709 61.495 63.200 0.005 0.000 1.962 35 S HN 1.584 nan 8.310 nan 0.000 0.542 36 L N 2.502 123.728 121.223 0.005 0.000 2.109 36 L HA 0.340 4.671 4.340 -0.015 0.000 0.207 36 L C 2.372 179.246 176.870 0.006 0.000 1.086 36 L CA 2.560 57.404 54.840 0.007 0.000 0.760 36 L CB -1.138 40.924 42.059 0.004 0.000 0.910 36 L HN 0.483 nan 8.230 nan 0.000 0.437 37 A N -0.342 122.479 122.820 0.001 0.000 1.948 37 A HA -0.303 4.008 4.320 -0.015 0.000 0.220 37 A C 2.441 180.027 177.584 0.002 0.000 1.177 37 A CA 2.362 54.397 52.037 -0.004 0.000 0.636 37 A CB -0.729 18.265 19.000 -0.010 0.000 0.815 37 A HN 0.627 nan 8.150 nan 0.000 0.449 38 M N -1.695 117.910 119.600 0.009 0.000 2.132 38 M HA -0.155 4.316 4.480 -0.015 0.000 0.263 38 M C 2.290 178.608 176.300 0.029 0.000 1.065 38 M CA 1.887 57.198 55.300 0.019 0.000 1.122 38 M CB -0.073 32.538 32.600 0.019 0.000 1.365 38 M HN 0.328 nan 8.290 nan 0.000 0.411 39 R N -0.154 120.361 120.500 0.025 0.000 2.083 39 R HA -0.123 4.207 4.340 -0.015 0.000 0.237 39 R C 1.853 178.174 176.300 0.035 0.000 1.137 39 R CA 1.884 58.001 56.100 0.029 0.000 0.951 39 R CB -1.089 29.223 30.300 0.021 0.000 0.851 39 R HN 0.360 nan 8.270 nan 0.000 0.434 40 V N 0.620 120.552 119.914 0.030 0.000 2.287 40 V HA -0.259 3.851 4.120 -0.015 0.000 0.248 40 V C 2.295 178.432 176.094 0.070 0.000 1.053 40 V CA 1.962 64.284 62.300 0.037 0.000 1.027 40 V CB -0.528 31.304 31.823 0.016 0.000 0.646 40 V HN 0.295 nan 8.190 nan 0.000 0.447 41 L N -0.288 120.970 121.223 0.058 0.000 2.127 41 L HA -0.206 4.125 4.340 -0.015 0.000 0.211 41 L C 2.614 179.582 176.870 0.163 0.000 1.089 41 L CA 1.610 56.512 54.840 0.102 0.000 0.757 41 L CB -0.647 41.442 42.059 0.050 0.000 0.899 41 L HN 0.436 nan 8.230 nan 0.000 0.434 42 E N -0.587 119.675 120.200 0.104 0.000 2.110 42 E HA -0.167 4.174 4.350 -0.015 0.000 0.193 42 E C 2.075 178.708 176.600 0.055 0.000 0.988 42 E CA 1.684 58.139 56.400 0.092 0.000 0.804 42 E CB -0.105 29.638 29.700 0.072 0.000 0.745 42 E HN 0.497 nan 8.360 nan 0.000 0.458 43 T N 1.129 115.715 114.554 0.055 0.000 2.777 43 T HA -0.147 4.194 4.350 -0.015 0.000 0.266 43 T C 1.520 176.232 174.700 0.019 0.000 1.040 43 T CA 0.905 63.011 62.100 0.010 0.000 1.141 43 T CB -0.409 68.477 68.868 0.030 0.000 0.868 43 T HN 0.162 nan 8.240 nan 0.000 0.444 44 F N 2.955 122.878 119.950 -0.044 0.000 2.065 44 F HA -0.212 4.306 4.527 -0.015 0.000 0.298 44 F C 1.910 177.689 175.800 -0.035 0.000 1.112 44 F CA 1.609 59.591 58.000 -0.031 0.000 1.212 44 F CB -0.516 38.486 39.000 0.004 0.000 0.975 44 F HN 0.055 nan 8.300 nan 0.000 0.476 45 D N 0.504 120.930 120.400 0.045 0.000 2.133 45 D HA -0.265 4.366 4.640 -0.015 0.000 0.192 45 D C 2.215 178.366 176.300 -0.250 0.000 1.001 45 D CA 1.819 55.803 54.000 -0.028 0.000 0.844 45 D CB -0.545 40.336 40.800 0.134 0.000 0.944 45 D HN 0.395 nan 8.370 nan 0.000 0.447 46 K N 0.796 120.908 120.400 -0.481 0.000 2.025 46 K HA -0.095 4.216 4.320 -0.015 0.000 0.207 46 K C 2.167 178.470 176.600 -0.494 0.000 1.049 46 K CA 0.762 56.497 56.287 -0.920 0.000 0.933 46 K CB -0.066 31.836 32.500 -0.997 0.000 0.714 46 K HN -0.083 nan 8.250 nan 0.000 0.438 47 V N 1.190 120.892 119.914 -0.354 0.000 2.255 47 V HA -0.260 3.851 4.120 -0.015 0.000 0.247 47 V C 2.406 178.312 176.094 -0.315 0.000 1.051 47 V CA 1.798 63.937 62.300 -0.270 0.000 1.018 47 V CB -0.300 31.409 31.823 -0.190 0.000 0.641 47 V HN 0.189 nan 8.190 nan 0.000 0.445 48 V N 0.323 119.949 119.914 -0.480 0.000 2.392 48 V HA -0.288 3.823 4.120 -0.015 0.000 0.249 48 V C 2.651 178.487 176.094 -0.429 0.000 1.059 48 V CA 2.015 63.985 62.300 -0.550 0.000 1.051 48 V CB -1.328 29.978 31.823 -0.862 0.000 0.658 48 V HN 0.568 nan 8.190 nan 0.000 0.455 49 A N 0.107 122.760 122.820 -0.278 0.000 1.858 49 A HA -0.244 4.067 4.320 -0.015 0.000 0.216 49 A C 2.201 179.742 177.584 -0.072 0.000 1.190 49 A CA 1.942 53.928 52.037 -0.085 0.000 0.617 49 A CB -0.518 18.540 19.000 0.097 0.000 0.827 49 A HN 0.614 nan 8.150 nan 0.000 0.443 50 E N -0.829 119.316 120.200 -0.092 0.000 2.077 50 E HA -0.116 4.225 4.350 -0.015 0.000 0.193 50 E C 2.081 178.636 176.600 -0.075 0.000 0.989 50 E CA 1.547 57.913 56.400 -0.057 0.000 0.800 50 E CB -0.360 29.302 29.700 -0.063 0.000 0.746 50 E HN 0.595 nan 8.360 nan 0.000 0.452 51 T N 1.578 116.061 114.554 -0.119 0.000 2.746 51 T HA -0.103 4.238 4.350 -0.015 0.000 0.267 51 T C 1.888 176.525 174.700 -0.105 0.000 1.039 51 T CA 0.826 62.860 62.100 -0.110 0.000 1.142 51 T CB -0.154 68.633 68.868 -0.136 0.000 0.866 51 T HN 0.092 nan 8.240 nan 0.000 0.444 52 L N 0.502 121.638 121.223 -0.146 0.000 2.291 52 L HA 0.019 4.350 4.340 -0.015 0.000 0.214 52 L C 2.557 179.394 176.870 -0.054 0.000 1.120 52 L CA 1.008 55.775 54.840 -0.123 0.000 0.799 52 L CB -0.323 41.612 42.059 -0.206 0.000 0.925 52 L HN 0.225 nan 8.230 nan 0.000 0.446 53 K N -0.120 120.258 120.400 -0.038 0.000 2.099 53 K HA -0.087 4.224 4.320 -0.015 0.000 0.203 53 K C 1.251 177.847 176.600 -0.006 0.000 1.047 53 K CA 1.154 57.439 56.287 -0.003 0.000 0.963 53 K CB 0.296 32.806 32.500 0.017 0.000 0.759 53 K HN 0.195 nan 8.250 nan 0.000 0.451 54 D N 0.011 120.400 120.400 -0.017 0.000 2.366 54 D HA 0.002 4.632 4.640 -0.015 0.000 0.205 54 D C 0.326 176.614 176.300 -0.019 0.000 1.022 54 D CA 0.374 54.366 54.000 -0.014 0.000 0.868 54 D CB 0.291 41.082 40.800 -0.014 0.000 0.953 54 D HN 0.195 nan 8.370 nan 0.000 0.514 55 N N 1.099 119.782 118.700 -0.028 0.000 2.401 55 N HA 0.047 4.778 4.740 -0.015 0.000 0.264 55 N C -0.213 175.282 175.510 -0.025 0.000 1.238 55 N CA 0.140 53.174 53.050 -0.027 0.000 0.889 55 N CB 1.413 39.879 38.487 -0.035 0.000 1.196 55 N HN 0.136 nan 8.380 nan 0.000 0.511 56 T N -2.782 111.760 114.554 -0.020 0.000 2.908 56 T HA 0.526 4.867 4.350 -0.015 0.000 0.290 56 T C 0.522 175.218 174.700 -0.007 0.000 1.034 56 T CA -0.504 61.587 62.100 -0.015 0.000 1.010 56 T CB 2.666 71.525 68.868 -0.015 0.000 1.068 56 T HN -0.176 nan 8.240 nan 0.000 0.481 57 Q N 0.193 119.990 119.800 -0.004 0.000 2.445 57 Q HA 0.360 4.690 4.340 -0.015 0.000 0.257 57 Q C 0.540 176.540 176.000 0.001 0.000 0.806 57 Q CA -0.040 55.762 55.803 -0.002 0.000 0.987 57 Q CB 0.505 29.241 28.738 -0.002 0.000 1.248 57 Q HN 0.716 nan 8.270 nan 0.000 0.542 58 S N 1.775 117.475 115.700 0.001 0.000 2.554 58 S HA 0.066 4.527 4.470 -0.015 0.000 0.290 58 S C -0.048 174.555 174.600 0.005 0.000 1.309 58 S CA 0.379 58.581 58.200 0.003 0.000 1.047 58 S CB 0.320 63.523 63.200 0.004 0.000 0.828 58 S HN 0.009 nan 8.310 nan 0.000 0.509 59 K N 2.579 122.981 120.400 0.003 0.000 2.426 59 K HA 0.478 4.789 4.320 -0.015 0.000 0.254 59 K C -1.330 175.271 176.600 0.002 0.000 0.936 59 K CA -0.431 55.858 56.287 0.003 0.000 0.801 59 K CB 0.900 33.400 32.500 -0.001 0.000 1.139 59 K HN 0.601 nan 8.250 nan 0.000 0.424 60 L N 1.839 123.064 121.223 0.003 0.000 2.330 60 L HA 0.564 4.895 4.340 -0.015 0.000 0.271 60 L C -0.249 176.616 176.870 -0.008 0.000 1.013 60 L CA -0.679 54.162 54.840 0.001 0.000 0.816 60 L CB 2.318 44.382 42.059 0.009 0.000 1.287 60 L HN 0.582 nan 8.230 nan 0.000 0.435 61 T N 1.547 116.095 114.554 -0.011 0.000 2.937 61 T HA 0.460 4.801 4.350 -0.015 0.000 0.297 61 T C -0.802 173.884 174.700 -0.022 0.000 0.991 61 T CA -0.360 61.727 62.100 -0.021 0.000 0.990 61 T CB 1.752 70.608 68.868 -0.021 0.000 0.991 61 T HN 0.151 nan 8.240 nan 0.000 0.440 62 V N 4.452 124.345 119.914 -0.034 0.000 2.409 62 V HA 0.555 4.666 4.120 -0.015 0.000 0.291 62 V C -0.223 175.842 176.094 -0.048 0.000 1.020 62 V CA -0.828 61.452 62.300 -0.033 0.000 0.848 62 V CB 1.595 33.398 31.823 -0.033 0.000 0.990 62 V HN 0.706 nan 8.190 nan 0.000 0.430 63 K N 3.123 123.502 120.400 -0.036 0.000 2.443 63 K HA 0.837 5.148 4.320 -0.015 0.000 0.252 63 K C 0.055 176.638 176.600 -0.029 0.000 0.933 63 K CA -0.472 55.791 56.287 -0.040 0.000 0.792 63 K CB 2.593 35.073 32.500 -0.034 0.000 1.185 63 K HN 0.950 nan 8.250 nan 0.000 0.425 64 G N 1.535 110.317 108.800 -0.032 0.000 2.348 64 G HA2 0.096 4.047 3.960 -0.015 0.000 0.296 64 G HA3 0.096 4.047 3.960 -0.015 0.000 0.296 64 G C -1.661 173.230 174.900 -0.015 0.000 1.258 64 G CA -0.794 44.296 45.100 -0.017 0.000 0.868 64 G HN 0.425 nan 8.290 nan 0.000 0.488 65 N N 0.196 118.896 118.700 0.001 0.000 2.479 65 N HA 0.453 5.184 4.740 -0.015 0.000 0.285 65 N C -0.792 174.734 175.510 0.026 0.000 1.075 65 N CA -0.412 52.645 53.050 0.011 0.000 0.967 65 N CB 2.038 40.537 38.487 0.019 0.000 1.137 65 N HN 0.393 nan 8.380 nan 0.000 0.472 66 L N 2.164 123.409 121.223 0.037 0.000 2.282 66 L HA 0.182 4.513 4.340 -0.015 0.000 0.287 66 L C 0.995 177.935 176.870 0.116 0.000 1.075 66 L CA 0.087 54.975 54.840 0.081 0.000 0.839 66 L CB 0.271 42.378 42.059 0.081 0.000 1.219 66 L HN 0.484 nan 8.230 nan 0.000 0.434 67 D N 1.950 122.417 120.400 0.112 0.000 2.162 67 D HA 0.009 4.640 4.640 -0.015 0.000 0.203 67 D C -0.176 176.193 176.300 0.115 0.000 0.967 67 D CA 1.044 55.102 54.000 0.097 0.000 0.840 67 D CB 0.522 41.365 40.800 0.072 0.000 0.972 67 D HN 0.570 nan 8.370 nan 0.000 0.482 68 T N -1.509 113.140 114.554 0.159 0.000 2.942 68 T HA 0.422 4.763 4.350 -0.015 0.000 0.327 68 T C -1.530 173.331 174.700 0.268 0.000 1.360 68 T CA -0.750 61.426 62.100 0.127 0.000 1.055 68 T CB 1.289 70.180 68.868 0.040 0.000 1.261 68 T HN 0.115 nan 8.240 nan 0.000 0.485 69 Y N -0.836 119.586 120.300 0.203 0.000 2.669 69 Y HA 0.946 5.492 4.550 -0.007 0.000 0.335 69 Y C -0.296 175.723 175.900 0.198 0.000 1.116 69 Y CA -1.220 57.059 58.100 0.298 0.000 1.081 69 Y CB 1.381 40.112 38.460 0.452 0.000 1.297 69 Y HN 0.994 nan 8.280 nan 0.000 0.484 70 G N 0.369 109.382 108.800 0.354 0.000 2.596 70 G HA2 0.454 4.405 3.960 -0.015 0.000 0.296 70 G HA3 0.454 4.405 3.960 -0.015 0.000 0.296 70 G C -2.799 172.082 174.900 -0.032 0.000 1.513 70 G CA -0.821 44.338 45.100 0.098 0.000 0.851 70 G HN 0.856 nan 8.290 nan 0.000 0.548 71 F N 0.871 120.578 119.950 -0.405 0.000 2.574 71 F HA 0.756 5.331 4.527 0.080 0.000 0.313 71 F C -0.630 174.898 175.800 -0.453 0.000 1.130 71 F CA -0.748 56.786 58.000 -0.777 0.000 0.936 71 F CB 1.987 40.078 39.000 -1.516 0.000 1.219 71 F HN 0.810 nan 8.300 nan 0.000 0.445 72 C N 5.800 124.319 119.300 -1.301 0.000 3.279 72 C HA 0.319 4.770 4.460 -0.015 0.000 0.386 72 C C -1.414 173.029 174.990 -0.912 0.000 1.081 72 C CA -0.879 57.640 59.018 -0.831 0.000 1.192 72 C CB 0.861 28.356 27.740 -0.409 0.000 1.552 72 C HN 0.969 nan 8.230 nan 0.000 0.559 73 D N 3.757 123.796 120.400 -0.602 0.000 2.735 73 D HA -0.160 4.471 4.640 -0.015 0.000 0.235 73 D C 0.306 176.346 176.300 -0.433 0.000 1.175 73 D CA 1.793 55.560 54.000 -0.389 0.000 0.683 73 D CB -0.482 40.164 40.800 -0.256 0.000 1.008 73 D HN 0.909 nan 8.370 nan 0.000 0.416 74 D N -1.570 118.535 120.400 -0.492 0.000 2.911 74 D HA -0.201 4.430 4.640 -0.015 0.000 0.227 74 D C -0.487 175.644 176.300 -0.281 0.000 1.164 74 D CA 0.931 54.830 54.000 -0.169 0.000 0.782 74 D CB -0.578 40.225 40.800 0.005 0.000 1.094 74 D HN 0.338 nan 8.370 nan 0.000 0.425 75 V N 0.083 119.594 119.914 -0.671 0.000 2.577 75 V HA 0.484 4.595 4.120 -0.015 0.000 0.303 75 V C -0.068 175.743 176.094 -0.472 0.000 1.042 75 V CA -0.891 61.156 62.300 -0.422 0.000 0.872 75 V CB 1.778 33.379 31.823 -0.371 0.000 0.998 75 V HN 0.085 nan 8.190 nan 0.000 0.423 76 W N 2.292 123.499 121.300 -0.156 0.000 2.433 76 W HA 0.656 5.297 4.660 -0.031 0.000 0.315 76 W C 0.220 176.410 176.519 -0.548 0.000 1.087 76 W CA -0.202 56.981 57.345 -0.270 0.000 1.205 76 W CB 2.127 31.446 29.460 -0.235 0.000 1.288 76 W HN 0.421 nan 8.180 nan 0.000 0.504 77 T N 4.468 118.820 114.554 -0.336 0.000 2.812 77 T HA 0.578 4.918 4.350 -0.015 0.000 0.282 77 T C -1.202 173.290 174.700 -0.346 0.000 0.990 77 T CA -0.449 61.478 62.100 -0.290 0.000 0.960 77 T CB 0.591 69.377 68.868 -0.136 0.000 0.948 77 T HN 0.006 nan 8.240 nan 0.000 0.438 78 F N 1.915 121.972 119.950 0.179 0.000 2.576 78 F HA 0.674 5.145 4.527 -0.094 0.000 0.313 78 F C -0.115 175.745 175.800 0.100 0.000 1.078 78 F CA -1.395 56.701 58.000 0.160 0.000 0.921 78 F CB 1.516 40.588 39.000 0.120 0.000 1.232 78 F HN 0.315 nan 8.300 nan 0.000 0.459 79 I N 3.227 123.968 120.570 0.285 0.000 2.476 79 I HA 0.339 4.499 4.170 -0.015 0.000 0.281 79 I C -1.224 174.978 176.117 0.143 0.000 1.040 79 I CA -0.692 60.708 61.300 0.167 0.000 1.094 79 I CB 1.593 39.658 38.000 0.110 0.000 1.219 79 I HN 0.214 nan 8.210 nan 0.000 0.450 80 V N 6.577 126.558 119.914 0.112 0.000 2.439 80 V HA 0.426 4.537 4.120 -0.015 0.000 0.282 80 V C 0.227 176.351 176.094 0.051 0.000 1.039 80 V CA -0.656 61.685 62.300 0.068 0.000 0.913 80 V CB 1.514 33.360 31.823 0.039 0.000 0.983 80 V HN 0.521 nan 8.190 nan 0.000 0.460 81 K N 2.971 123.396 120.400 0.041 0.000 2.208 81 K HA 0.431 4.742 4.320 -0.015 0.000 0.247 81 K C -0.103 176.509 176.600 0.021 0.000 0.953 81 K CA -0.902 55.404 56.287 0.032 0.000 0.837 81 K CB 1.235 33.755 32.500 0.033 0.000 1.131 81 K HN 0.648 nan 8.250 nan 0.000 0.431 82 N N 0.136 118.847 118.700 0.018 0.000 2.667 82 N HA -0.180 4.551 4.740 -0.015 0.000 0.263 82 N C -0.380 175.135 175.510 0.008 0.000 1.038 82 N CA 0.654 53.711 53.050 0.012 0.000 0.749 82 N CB -1.645 36.848 38.487 0.011 0.000 0.892 82 N HN 0.699 nan 8.380 nan 0.000 0.546 83 C N -1.339 117.965 119.300 0.008 0.000 2.454 83 C HA 0.741 5.192 4.460 -0.015 0.000 0.336 83 C C 0.252 175.243 174.990 0.002 0.000 1.189 83 C CA -1.167 57.852 59.018 0.002 0.000 1.877 83 C CB 1.902 29.643 27.740 0.002 0.000 2.348 83 C HN 0.403 nan 8.230 nan 0.000 0.508 84 Q N 1.125 120.923 119.800 -0.004 0.000 2.316 84 Q HA 0.666 4.997 4.340 -0.015 0.000 0.264 84 Q C -1.182 174.815 176.000 -0.005 0.000 0.987 84 Q CA -0.507 55.294 55.803 -0.003 0.000 0.852 84 Q CB 2.413 31.148 28.738 -0.005 0.000 1.287 84 Q HN 0.697 nan 8.270 nan 0.000 0.448 85 V N 2.064 121.978 119.914 -0.001 0.000 2.417 85 V HA 0.404 4.515 4.120 -0.015 0.000 0.291 85 V C -0.252 175.841 176.094 -0.001 0.000 1.024 85 V CA -0.536 61.764 62.300 -0.001 0.000 0.861 85 V CB 1.904 33.731 31.823 0.006 0.000 0.985 85 V HN 0.757 nan 8.190 nan 0.000 0.436 86 T N 4.238 118.790 114.554 -0.004 0.000 2.770 86 T HA 0.458 4.799 4.350 -0.015 0.000 0.283 86 T C -0.279 174.420 174.700 -0.001 0.000 0.988 86 T CA -0.342 61.757 62.100 -0.003 0.000 0.957 86 T CB 1.433 70.297 68.868 -0.007 0.000 0.930 86 T HN 0.341 nan 8.240 nan 0.000 0.443 87 V N 5.214 125.129 119.914 0.001 0.000 2.385 87 V HA 0.323 4.434 4.120 -0.015 0.000 0.269 87 V C 0.540 176.635 176.094 0.001 0.000 1.043 87 V CA -0.459 61.843 62.300 0.002 0.000 0.906 87 V CB 0.001 31.826 31.823 0.005 0.000 0.995 87 V HN 0.899 nan 8.190 nan 0.000 0.467 105 V N 4.051 123.965 119.914 0.001 0.000 2.378 105 V HA 0.621 4.732 4.120 -0.015 0.000 0.288 105 V C -0.728 175.368 176.094 0.002 0.000 1.016 105 V CA -0.453 61.847 62.300 0.001 0.000 0.840 105 V CB 0.904 32.726 31.823 -0.001 0.000 0.994 105 V HN 0.701 nan 8.190 nan 0.000 0.431 106 I N 3.153 123.726 120.570 0.004 0.000 2.562 106 I HA 0.611 4.771 4.170 -0.015 0.000 0.301 106 I C 0.317 176.438 176.117 0.006 0.000 1.003 106 I CA 0.173 61.477 61.300 0.006 0.000 1.127 106 I CB 2.289 40.294 38.000 0.009 0.000 1.304 106 I HN 0.547 nan 8.210 nan 0.000 0.446 107 S N 3.555 119.259 115.700 0.007 0.000 2.482 107 S HA 0.839 5.299 4.470 -0.015 0.000 0.303 107 S C -0.819 173.787 174.600 0.011 0.000 1.091 107 S CA -0.725 57.480 58.200 0.007 0.000 1.057 107 S CB 1.892 65.096 63.200 0.006 0.000 1.031 107 S HN 0.316 nan 8.310 nan 0.000 0.485 108 V N 1.996 121.918 119.914 0.012 0.000 2.686 108 V HA 0.343 4.454 4.120 -0.015 0.000 0.306 108 V C -0.083 176.021 176.094 0.017 0.000 1.065 108 V CA -0.858 61.452 62.300 0.016 0.000 0.894 108 V CB 1.905 33.740 31.823 0.021 0.000 1.004 108 V HN 0.687 nan 8.190 nan 0.000 0.424 109 D N 1.679 122.089 120.400 0.018 0.000 2.097 109 D HA -0.036 4.595 4.640 -0.015 0.000 0.197 109 D C 0.781 177.095 176.300 0.023 0.000 0.984 109 D CA 1.585 55.596 54.000 0.018 0.000 0.826 109 D CB 0.317 41.127 40.800 0.017 0.000 0.973 109 D HN 0.604 nan 8.370 nan 0.000 0.460 110 K N -0.117 120.299 120.400 0.026 0.000 2.565 110 K HA 0.394 4.705 4.320 -0.015 0.000 0.249 110 K C -1.982 174.641 176.600 0.039 0.000 0.958 110 K CA -0.689 55.618 56.287 0.033 0.000 0.806 110 K CB 1.385 33.903 32.500 0.031 0.000 1.194 110 K HN -0.087 nan 8.250 nan 0.000 0.434 111 L N 4.062 125.314 121.223 0.048 0.000 2.356 111 L HA 0.541 4.872 4.340 -0.015 0.000 0.277 111 L C -1.086 175.830 176.870 0.078 0.000 0.996 111 L CA -0.394 54.480 54.840 0.057 0.000 0.822 111 L CB 1.646 43.737 42.059 0.053 0.000 1.256 111 L HN 0.700 nan 8.230 nan 0.000 0.413 112 R N 5.616 126.162 120.500 0.077 0.000 2.346 112 R HA 0.719 5.050 4.340 -0.015 0.000 0.311 112 R C -1.479 174.886 176.300 0.109 0.000 0.983 112 R CA -0.502 55.652 56.100 0.091 0.000 0.880 112 R CB 0.857 31.194 30.300 0.062 0.000 1.100 112 R HN 0.784 nan 8.270 nan 0.000 0.453 113 I N 4.538 125.203 120.570 0.158 0.000 2.465 113 I HA 0.351 4.512 4.170 -0.015 0.000 0.291 113 I C -0.846 175.352 176.117 0.136 0.000 1.014 113 I CA -1.183 60.230 61.300 0.189 0.000 1.093 113 I CB 2.267 40.467 38.000 0.334 0.000 1.267 113 I HN 0.307 nan 8.210 nan 0.000 0.431 114 V N 5.026 124.990 119.914 0.083 0.000 2.483 114 V HA 0.740 4.851 4.120 -0.015 0.000 0.297 114 V C -0.212 175.892 176.094 0.017 0.000 1.027 114 V CA -0.438 61.866 62.300 0.006 0.000 0.855 114 V CB 1.675 33.474 31.823 -0.040 0.000 0.995 114 V HN 0.837 nan 8.190 nan 0.000 0.424 115 A N 3.974 126.812 122.820 0.029 0.000 2.356 115 A HA 0.764 5.075 4.320 -0.015 0.000 0.310 115 A C -0.596 176.976 177.584 -0.020 0.000 1.075 115 A CA -0.359 51.713 52.037 0.058 0.000 0.746 115 A CB 1.286 20.412 19.000 0.210 0.000 1.221 115 A HN 0.796 nan 8.150 nan 0.000 0.443 116 C N 1.632 120.843 119.300 -0.148 0.000 2.366 116 C HA 0.457 4.908 4.460 -0.015 0.000 0.345 116 C C 0.752 175.676 174.990 -0.109 0.000 1.209 116 C CA -0.759 58.057 59.018 -0.337 0.000 2.050 116 C CB 0.946 28.084 27.740 -1.003 0.000 2.359 116 C HN 0.944 nan 8.230 nan 0.000 0.527 117 N N 1.226 119.917 118.700 -0.016 0.000 2.357 117 N HA -0.055 4.676 4.740 -0.015 0.000 0.257 117 N C 1.223 176.855 175.510 0.203 0.000 1.250 117 N CA 0.485 53.624 53.050 0.148 0.000 0.862 117 N CB 0.925 39.517 38.487 0.177 0.000 1.066 117 N HN 0.846 nan 8.380 nan 0.000 0.468 118 S N 1.811 117.619 115.700 0.181 0.000 2.461 118 S HA 0.043 4.504 4.470 -0.015 0.000 0.228 118 S C 0.591 175.283 174.600 0.153 0.000 1.005 118 S CA 0.581 58.889 58.200 0.179 0.000 0.942 118 S CB 0.292 63.573 63.200 0.134 0.000 0.776 118 S HN 0.439 nan 8.310 nan 0.000 0.514 119 K N 0.000 120.482 120.400 0.136 0.000 2.780 119 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 119 K CA 0.000 56.347 56.287 0.100 0.000 0.838 119 K CB 0.000 32.550 32.500 0.082 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543