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 3l70_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.908 174.900 0.014 0.000 0.946 10 G CA 0.000 45.106 45.100 0.009 0.000 0.502 11 R N 0.532 121.040 120.500 0.013 0.000 2.586 11 R HA 0.342 4.682 4.340 0.000 0.000 0.336 11 R C 1.750 178.059 176.300 0.015 0.000 1.060 11 R CA -0.276 55.835 56.100 0.018 0.000 1.079 11 R CB 0.432 30.744 30.300 0.019 0.000 1.317 11 R HN 0.288 nan 8.270 nan 0.000 0.568 12 L N 0.515 121.744 121.223 0.010 0.000 1.994 12 L HA -0.144 4.196 4.340 0.000 0.000 0.208 12 L C 1.934 178.813 176.870 0.015 0.000 1.071 12 L CA 1.851 56.693 54.840 0.004 0.000 0.745 12 L CB -0.128 41.929 42.059 -0.003 0.000 0.892 12 L HN 0.169 nan 8.230 nan 0.000 0.431 13 M N -0.696 118.919 119.600 0.025 0.000 2.149 13 M HA -0.238 4.242 4.480 0.000 0.000 0.261 13 M C 2.022 178.356 176.300 0.056 0.000 1.064 13 M CA 1.800 57.125 55.300 0.042 0.000 1.102 13 M CB -1.371 31.256 32.600 0.045 0.000 1.369 13 M HN 0.410 nan 8.290 nan 0.000 0.408 14 D N -0.398 120.031 120.400 0.048 0.000 2.183 14 D HA -0.092 4.548 4.640 0.000 0.000 0.203 14 D C 2.082 178.376 176.300 -0.009 0.000 0.969 14 D CA 1.003 55.029 54.000 0.044 0.000 0.842 14 D CB 0.208 41.041 40.800 0.055 0.000 0.957 14 D HN 0.260 nan 8.370 nan 0.000 0.484 15 R N -0.225 120.279 120.500 0.007 0.000 2.075 15 R HA -0.005 4.335 4.340 0.000 0.000 0.232 15 R C 2.415 178.752 176.300 0.063 0.000 1.126 15 R CA 0.922 57.027 56.100 0.008 0.000 0.963 15 R CB -0.223 30.080 30.300 0.004 0.000 0.858 15 R HN 0.322 nan 8.270 nan 0.000 0.435 16 I N 0.514 121.132 120.570 0.080 0.000 2.142 16 I HA -0.278 3.892 4.170 0.000 0.000 0.240 16 I C 2.560 178.854 176.117 0.294 0.000 1.078 16 I CA 1.300 62.708 61.300 0.180 0.000 1.343 16 I CB -0.286 37.781 38.000 0.111 0.000 1.046 16 I HN 0.128 nan 8.210 nan 0.000 0.405 17 R N 0.933 121.534 120.500 0.168 0.000 2.097 17 R HA -0.247 4.093 4.340 0.000 0.000 0.236 17 R C 2.347 178.664 176.300 0.028 0.000 1.135 17 R CA 1.690 57.901 56.100 0.187 0.000 0.934 17 R CB -0.657 29.761 30.300 0.196 0.000 0.846 17 R HN 0.326 nan 8.270 nan 0.000 0.431 18 K N 0.008 120.148 120.400 -0.434 0.000 2.160 18 K HA -0.224 4.096 4.320 0.000 0.000 0.206 18 K C 1.971 178.492 176.600 -0.132 0.000 1.047 18 K CA 1.694 57.504 56.287 -0.794 0.000 0.930 18 K CB -0.229 31.807 32.500 -0.773 0.000 0.720 18 K HN 0.246 nan 8.250 nan 0.000 0.450 19 W N 0.327 121.571 121.300 -0.094 0.000 2.379 19 W HA -0.236 4.424 4.660 0.000 0.000 0.307 19 W C 1.911 178.458 176.519 0.047 0.000 1.200 19 W CA 1.536 58.877 57.345 -0.006 0.000 1.297 19 W CB -0.694 28.776 29.460 0.016 0.000 1.140 19 W HN 0.133 nan 8.180 nan 0.000 0.507 20 Y N -0.071 120.163 120.300 -0.110 0.000 2.181 20 Y HA -0.318 4.232 4.550 0.000 0.000 0.288 20 Y C 2.527 178.236 175.900 -0.319 0.000 1.146 20 Y CA 2.438 60.302 58.100 -0.394 0.000 1.164 20 Y CB -1.491 37.000 38.460 0.051 0.000 0.982 20 Y HN 0.180 nan 8.280 nan 0.000 0.515 21 Y N 1.172 121.377 120.300 -0.158 0.000 2.151 21 Y HA -0.346 4.204 4.550 0.000 0.000 0.284 21 Y C 2.189 177.820 175.900 -0.448 0.000 1.166 21 Y CA 2.393 60.383 58.100 -0.183 0.000 1.163 21 Y CB -0.567 37.993 38.460 0.168 0.000 0.974 21 Y HN 0.190 nan 8.280 nan 0.000 0.511 22 N N -0.152 118.368 118.700 -0.300 0.000 2.354 22 N HA -0.058 4.682 4.740 0.000 0.000 0.179 22 N C 1.870 177.038 175.510 -0.571 0.000 1.021 22 N CA 1.003 53.831 53.050 -0.370 0.000 0.887 22 N CB -0.314 38.074 38.487 -0.164 0.000 0.974 22 N HN 0.497 nan 8.380 nan 0.000 0.437 23 A N 1.209 123.547 122.820 -0.805 0.000 1.929 23 A HA 0.110 4.430 4.320 0.000 0.000 0.216 23 A C 2.390 179.545 177.584 -0.716 0.000 1.176 23 A CA 1.496 53.044 52.037 -0.815 0.000 0.628 23 A CB -0.597 17.659 19.000 -1.240 0.000 0.816 23 A HN 0.265 nan 8.150 nan 0.000 0.444 24 A N -1.354 120.928 122.820 -0.897 0.000 1.883 24 A HA 0.225 4.545 4.320 0.000 0.000 0.217 24 A C 2.316 179.574 177.584 -0.543 0.000 1.186 24 A CA 2.201 53.816 52.037 -0.703 0.000 0.624 24 A CB -1.276 17.303 19.000 -0.700 0.000 0.822 24 A HN 1.992 nan 8.150 nan 0.000 0.444 25 G N -2.003 106.352 108.800 -0.743 0.000 2.159 25 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 25 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 25 G C 0.605 175.232 174.900 -0.455 0.000 0.977 25 G CA 0.864 45.598 45.100 -0.609 0.000 0.652 25 G HN 1.229 nan 8.290 nan 0.000 0.531 26 F N 1.645 121.424 119.950 -0.284 0.000 2.502 26 F HA 0.053 4.580 4.527 0.000 0.000 0.298 26 F C 1.969 177.699 175.800 -0.117 0.000 1.111 26 F CA 0.783 58.710 58.000 -0.121 0.000 1.445 26 F CB -0.765 38.144 39.000 -0.152 0.000 1.081 26 F HN 0.241 nan 8.300 nan 0.000 0.558 27 N N 1.872 120.302 118.700 -0.450 0.000 2.443 27 N HA -0.201 4.539 4.740 0.000 0.000 0.184 27 N C 1.102 176.437 175.510 -0.291 0.000 1.037 27 N CA 1.125 54.054 53.050 -0.201 0.000 0.896 27 N CB -0.644 37.702 38.487 -0.236 0.000 0.959 27 N HN 0.451 nan 8.380 nan 0.000 0.442 28 K N -0.706 119.318 120.400 -0.627 0.000 2.366 28 K HA -0.019 4.301 4.320 0.000 0.000 0.198 28 K C 0.561 176.826 176.600 -0.559 0.000 1.044 28 K CA 0.623 56.245 56.287 -1.109 0.000 0.973 28 K CB -0.073 31.658 32.500 -1.282 0.000 0.767 28 K HN 0.265 nan 8.250 nan 0.000 0.475 29 Y N -0.263 119.915 120.300 -0.204 0.000 2.457 29 Y HA 0.147 4.697 4.550 0.000 0.000 0.263 29 Y C 1.301 177.188 175.900 -0.022 0.000 1.164 29 Y CA 0.232 58.281 58.100 -0.086 0.000 1.274 29 Y CB 1.025 39.441 38.460 -0.073 0.000 1.097 29 Y HN 0.177 nan 8.280 nan 0.000 0.523 30 G N 0.816 109.696 108.800 0.133 0.000 2.137 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 30 G C -0.205 174.793 174.900 0.163 0.000 1.002 30 G CA -0.058 45.134 45.100 0.153 0.000 0.702 30 G HN 0.239 nan 8.290 nan 0.000 0.515 31 L N 0.368 121.716 121.223 0.208 0.000 2.360 31 L HA 0.685 5.025 4.340 0.000 0.000 0.271 31 L C 0.995 178.037 176.870 0.287 0.000 1.057 31 L CA -1.160 53.792 54.840 0.186 0.000 0.803 31 L CB 1.108 43.235 42.059 0.112 0.000 1.207 31 L HN 0.027 nan 8.230 nan 0.000 0.445 32 M N 1.451 121.167 119.600 0.193 0.000 2.342 32 M HA 0.261 4.741 4.480 0.000 0.000 0.332 32 M C 1.127 177.416 176.300 -0.019 0.000 1.166 32 M CA -0.130 55.312 55.300 0.236 0.000 1.086 32 M CB 1.246 34.022 32.600 0.294 0.000 1.541 32 M HN 0.619 nan 8.290 nan 0.000 0.462 33 R N 1.099 121.628 120.500 0.049 0.000 2.113 33 R HA -0.218 4.122 4.340 0.000 0.000 0.244 33 R C 0.687 176.780 176.300 -0.345 0.000 1.142 33 R CA 2.411 58.312 56.100 -0.331 0.000 0.953 33 R CB -0.012 30.358 30.300 0.118 0.000 0.860 33 R HN 0.642 nan 8.270 nan 0.000 0.438 34 D N 0.394 120.652 120.400 -0.236 0.000 2.309 34 D HA -0.114 4.526 4.640 0.000 0.000 0.212 34 D C 1.210 177.398 176.300 -0.187 0.000 0.968 34 D CA 0.954 54.761 54.000 -0.323 0.000 0.882 34 D CB -0.290 40.062 40.800 -0.746 0.000 0.918 34 D HN 0.301 nan 8.370 nan 0.000 0.503 35 D N -0.664 119.690 120.400 -0.076 0.000 2.219 35 D HA -0.087 4.553 4.640 0.000 0.000 0.205 35 D C 1.966 178.184 176.300 -0.138 0.000 0.970 35 D CA 1.182 55.172 54.000 -0.017 0.000 0.851 35 D CB -0.323 40.475 40.800 -0.004 0.000 0.943 35 D HN 0.325 nan 8.370 nan 0.000 0.488 36 T N -1.718 112.674 114.554 -0.272 0.000 3.129 36 T HA 0.126 4.476 4.350 0.000 0.000 0.251 36 T C 1.039 175.641 174.700 -0.163 0.000 1.117 36 T CA -0.240 61.696 62.100 -0.274 0.000 1.034 36 T CB -0.320 68.258 68.868 -0.484 0.000 0.968 36 T HN -0.026 nan 8.240 nan 0.000 0.526 37 L N 2.383 123.528 121.223 -0.129 0.000 2.453 37 L HA 0.248 4.588 4.340 0.000 0.000 0.272 37 L C 0.454 177.324 176.870 0.000 0.000 1.182 37 L CA -1.010 53.794 54.840 -0.060 0.000 0.858 37 L CB 0.119 42.132 42.059 -0.078 0.000 1.120 37 L HN 0.290 nan 8.230 nan 0.000 0.474 38 Y N 3.214 123.476 120.300 -0.064 0.000 2.544 38 Y HA -0.017 4.533 4.550 0.000 0.000 0.330 38 Y C 0.426 176.305 175.900 -0.036 0.000 1.136 38 Y CA -0.656 57.415 58.100 -0.048 0.000 1.417 38 Y CB 0.268 38.706 38.460 -0.036 0.000 1.229 38 Y HN 0.516 nan 8.280 nan 0.000 0.532 39 E N 5.983 125.815 120.200 -0.614 0.000 1.972 39 E HA 0.019 4.369 4.350 0.000 0.000 0.292 39 E C -0.275 175.862 176.600 -0.772 0.000 1.193 39 E CA -0.327 55.745 56.400 -0.547 0.000 1.228 39 E CB -0.321 29.210 29.700 -0.281 0.000 1.167 39 E HN 0.667 nan 8.360 nan 0.000 0.479 40 D N 0.444 120.408 120.400 -0.726 0.000 2.348 40 D HA -0.034 4.606 4.640 0.000 0.000 0.272 40 D C 0.659 176.834 176.300 -0.208 0.000 1.237 40 D CA -0.346 53.392 54.000 -0.437 0.000 1.042 40 D CB 0.496 41.192 40.800 -0.174 0.000 1.117 40 D HN -0.119 nan 8.370 nan 0.000 0.548 41 D N -0.804 119.535 120.400 -0.102 0.000 2.084 41 D HA -0.122 4.518 4.640 0.000 0.000 0.196 41 D C 1.531 177.801 176.300 -0.050 0.000 0.985 41 D CA 1.086 55.049 54.000 -0.061 0.000 0.826 41 D CB -0.359 40.424 40.800 -0.028 0.000 0.978 41 D HN 0.374 nan 8.370 nan 0.000 0.456 42 D N 0.312 120.689 120.400 -0.038 0.000 2.092 42 D HA -0.114 4.526 4.640 0.000 0.000 0.193 42 D C 2.306 178.589 176.300 -0.029 0.000 0.994 42 D CA 0.578 54.565 54.000 -0.021 0.000 0.828 42 D CB -0.402 40.392 40.800 -0.010 0.000 0.963 42 D HN 0.052 nan 8.370 nan 0.000 0.450 43 V N 1.475 121.355 119.914 -0.058 0.000 2.392 43 V HA -0.224 3.896 4.120 0.000 0.000 0.249 43 V C 2.395 178.456 176.094 -0.054 0.000 1.059 43 V CA 1.459 63.721 62.300 -0.063 0.000 1.051 43 V CB -0.319 31.438 31.823 -0.109 0.000 0.658 43 V HN 0.202 nan 8.190 nan 0.000 0.455 44 K N -0.207 120.151 120.400 -0.070 0.000 2.057 44 K HA -0.222 4.098 4.320 0.000 0.000 0.207 44 K C 2.186 178.773 176.600 -0.023 0.000 1.049 44 K CA 1.581 57.839 56.287 -0.049 0.000 0.931 44 K CB -0.145 32.319 32.500 -0.061 0.000 0.714 44 K HN 0.431 nan 8.250 nan 0.000 0.440 45 E N 1.377 121.566 120.200 -0.019 0.000 2.051 45 E HA -0.133 4.217 4.350 0.000 0.000 0.192 45 E C 1.815 178.421 176.600 0.009 0.000 0.991 45 E CA 1.591 57.989 56.400 -0.004 0.000 0.799 45 E CB -0.254 29.448 29.700 0.002 0.000 0.748 45 E HN 0.225 nan 8.360 nan 0.000 0.449 46 A N 0.795 123.627 122.820 0.021 0.000 1.892 46 A HA -0.205 4.115 4.320 0.000 0.000 0.218 46 A C 2.401 179.968 177.584 -0.028 0.000 1.188 46 A CA 1.832 53.894 52.037 0.041 0.000 0.631 46 A CB -1.038 17.997 19.000 0.059 0.000 0.822 46 A HN 0.369 nan 8.150 nan 0.000 0.447 47 L N -0.836 120.384 121.223 -0.005 0.000 2.081 47 L HA -0.248 4.092 4.340 0.000 0.000 0.212 47 L C 2.466 179.336 176.870 0.001 0.000 1.080 47 L CA 1.924 56.784 54.840 0.035 0.000 0.754 47 L CB -0.425 41.690 42.059 0.093 0.000 0.893 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 K N -0.240 120.142 120.400 -0.031 0.000 2.362 48 K HA -0.108 4.212 4.320 0.000 0.000 0.200 48 K C 1.968 178.515 176.600 -0.088 0.000 1.046 48 K CA 0.868 57.107 56.287 -0.081 0.000 0.952 48 K CB -0.037 32.429 32.500 -0.057 0.000 0.753 48 K HN 0.341 nan 8.250 nan 0.000 0.466 49 R N 0.356 120.813 120.500 -0.071 0.000 2.280 49 R HA 0.163 4.503 4.340 0.000 0.000 0.195 49 R C 0.338 176.528 176.300 -0.183 0.000 0.935 49 R CA -0.118 55.961 56.100 -0.035 0.000 1.033 49 R CB 0.056 30.446 30.300 0.149 0.000 0.964 49 R HN 0.067 nan 8.270 nan 0.000 0.489 50 L N 2.742 123.765 121.223 -0.334 0.000 2.485 50 L HA 0.090 4.430 4.340 0.000 0.000 0.275 50 L C -1.952 174.846 176.870 -0.121 0.000 1.207 50 L CA -1.629 52.989 54.840 -0.371 0.000 0.855 50 L CB 0.138 42.098 42.059 -0.166 0.000 1.114 50 L HN -0.216 nan 8.230 nan 0.000 0.485 51 P HA -0.009 nan 4.420 nan 0.000 0.270 51 P C 0.364 177.672 177.300 0.013 0.000 1.223 51 P CA -0.267 62.841 63.100 0.012 0.000 0.785 51 P CB 0.657 32.389 31.700 0.054 0.000 0.923 52 E N 2.074 122.278 120.200 0.006 0.000 2.065 52 E HA -0.320 4.030 4.350 0.000 0.000 0.201 52 E C 1.249 177.888 176.600 0.064 0.000 1.016 52 E CA 2.400 58.817 56.400 0.027 0.000 0.818 52 E CB -0.475 29.227 29.700 0.003 0.000 0.749 52 E HN 0.541 nan 8.360 nan 0.000 0.453 53 D N 0.722 121.139 120.400 0.029 0.000 2.104 53 D HA -0.237 4.403 4.640 0.000 0.000 0.194 53 D C 2.152 178.444 176.300 -0.015 0.000 0.994 53 D CA 1.503 55.509 54.000 0.010 0.000 0.830 53 D CB -0.771 40.029 40.800 0.001 0.000 0.959 53 D HN 0.407 nan 8.370 nan 0.000 0.452 54 L N -1.200 120.006 121.223 -0.028 0.000 2.083 54 L HA -0.152 4.188 4.340 0.000 0.000 0.209 54 L C 2.630 179.396 176.870 -0.174 0.000 1.083 54 L CA 1.213 55.979 54.840 -0.124 0.000 0.752 54 L CB -0.582 41.415 42.059 -0.103 0.000 0.899 54 L HN 0.048 nan 8.230 nan 0.000 0.433 55 Y N 1.189 121.392 120.300 -0.162 0.000 2.200 55 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 55 Y C 2.490 178.333 175.900 -0.096 0.000 1.137 55 Y CA 1.580 59.600 58.100 -0.133 0.000 1.163 55 Y CB -0.085 38.318 38.460 -0.095 0.000 0.988 55 Y HN 0.207 nan 8.280 nan 0.000 0.518 56 N N 0.404 119.109 118.700 0.008 0.000 2.270 56 N HA -0.124 4.616 4.740 0.000 0.000 0.181 56 N C 1.561 177.031 175.510 -0.067 0.000 1.016 56 N CA 1.465 54.498 53.050 -0.028 0.000 0.870 56 N CB -0.197 38.318 38.487 0.047 0.000 0.979 56 N HN 0.575 nan 8.380 nan 0.000 0.431 57 E N 0.646 120.793 120.200 -0.089 0.000 2.106 57 E HA -0.099 4.251 4.350 0.000 0.000 0.192 57 E C 2.036 178.578 176.600 -0.096 0.000 0.984 57 E CA 0.531 56.896 56.400 -0.058 0.000 0.806 57 E CB 0.062 29.704 29.700 -0.097 0.000 0.750 57 E HN 0.254 nan 8.360 nan 0.000 0.458 58 R N 0.559 120.904 120.500 -0.258 0.000 2.075 58 R HA -0.150 4.190 4.340 0.000 0.000 0.232 58 R C 2.291 178.460 176.300 -0.218 0.000 1.126 58 R CA 1.415 57.344 56.100 -0.285 0.000 0.963 58 R CB -0.129 29.929 30.300 -0.402 0.000 0.858 58 R HN 0.120 nan 8.270 nan 0.000 0.435 59 M N -0.020 119.409 119.600 -0.285 0.000 2.117 59 M HA -0.149 4.331 4.480 0.000 0.000 0.262 59 M C 1.787 178.039 176.300 -0.080 0.000 1.065 59 M CA 1.630 56.795 55.300 -0.226 0.000 1.114 59 M CB -0.439 32.003 32.600 -0.265 0.000 1.361 59 M HN 0.248 nan 8.290 nan 0.000 0.408 60 F N 0.374 120.247 119.950 -0.129 0.000 2.146 60 F HA -0.121 4.406 4.527 0.000 0.000 0.298 60 F C 2.197 177.964 175.800 -0.055 0.000 1.096 60 F CA 1.702 59.658 58.000 -0.074 0.000 1.275 60 F CB -0.437 38.529 39.000 -0.057 0.000 1.008 60 F HN 0.050 nan 8.300 nan 0.000 0.480 61 R N 0.372 120.780 120.500 -0.153 0.000 2.083 61 R HA -0.187 4.153 4.340 0.000 0.000 0.237 61 R C 2.352 178.518 176.300 -0.222 0.000 1.137 61 R CA 2.186 58.171 56.100 -0.191 0.000 0.951 61 R CB -0.749 29.527 30.300 -0.040 0.000 0.851 61 R HN 0.376 nan 8.270 nan 0.000 0.434 62 I N 0.732 121.196 120.570 -0.176 0.000 2.179 62 I HA -0.295 3.875 4.170 0.000 0.000 0.242 62 I C 2.672 178.678 176.117 -0.185 0.000 1.088 62 I CA 1.260 62.464 61.300 -0.160 0.000 1.357 62 I CB -0.322 37.596 38.000 -0.138 0.000 1.051 62 I HN 0.193 nan 8.210 nan 0.000 0.409 63 K N 1.021 121.294 120.400 -0.211 0.000 2.063 63 K HA -0.225 4.095 4.320 0.000 0.000 0.208 63 K C 2.439 178.894 176.600 -0.242 0.000 1.048 63 K CA 1.298 57.471 56.287 -0.190 0.000 0.928 63 K CB -0.105 32.308 32.500 -0.146 0.000 0.713 63 K HN 0.104 nan 8.250 nan 0.000 0.442 64 R N 0.241 120.487 120.500 -0.424 0.000 2.091 64 R HA -0.136 4.204 4.340 0.000 0.000 0.238 64 R C 2.127 178.326 176.300 -0.169 0.000 1.136 64 R CA 1.526 57.385 56.100 -0.401 0.000 0.959 64 R CB -0.365 29.536 30.300 -0.664 0.000 0.856 64 R HN 0.326 nan 8.270 nan 0.000 0.437 65 A N 0.913 123.655 122.820 -0.129 0.000 1.930 65 A HA -0.108 4.212 4.320 0.000 0.000 0.217 65 A C 2.294 179.844 177.584 -0.056 0.000 1.175 65 A CA 1.001 53.027 52.037 -0.017 0.000 0.627 65 A CB -0.450 18.497 19.000 -0.089 0.000 0.815 65 A HN 0.296 nan 8.150 nan 0.000 0.443 66 L N -0.735 120.422 121.223 -0.110 0.000 2.083 66 L HA -0.192 4.148 4.340 0.000 0.000 0.209 66 L C 2.320 179.146 176.870 -0.073 0.000 1.083 66 L CA 1.796 56.575 54.840 -0.103 0.000 0.752 66 L CB -0.542 41.457 42.059 -0.100 0.000 0.899 66 L HN 0.502 nan 8.230 nan 0.000 0.433 67 D N 0.063 120.424 120.400 -0.066 0.000 2.149 67 D HA -0.153 4.487 4.640 0.000 0.000 0.201 67 D C 2.319 178.604 176.300 -0.026 0.000 0.972 67 D CA 0.881 54.852 54.000 -0.048 0.000 0.835 67 D CB 0.118 40.889 40.800 -0.050 0.000 0.966 67 D HN 0.164 nan 8.370 nan 0.000 0.476 68 L N -0.153 121.078 121.223 0.014 0.000 2.017 68 L HA -0.139 4.201 4.340 0.000 0.000 0.208 68 L C 2.602 179.508 176.870 0.060 0.000 1.073 68 L CA 1.170 56.042 54.840 0.054 0.000 0.745 68 L CB -0.704 41.430 42.059 0.125 0.000 0.894 68 L HN 0.096 nan 8.230 nan 0.000 0.432 69 S N 0.567 116.322 115.700 0.092 0.000 2.374 69 S HA -0.206 4.264 4.470 0.000 0.000 0.227 69 S C 1.957 176.430 174.600 -0.213 0.000 1.037 69 S CA 1.946 60.148 58.200 0.003 0.000 1.024 69 S CB -0.322 62.827 63.200 -0.084 0.000 0.861 69 S HN 0.408 nan 8.310 nan 0.000 0.456 70 L N 0.125 121.241 121.223 -0.179 0.000 2.156 70 L HA 0.221 4.561 4.340 0.000 0.000 0.208 70 L C 1.924 178.629 176.870 -0.274 0.000 1.095 70 L CA 1.675 56.375 54.840 -0.233 0.000 0.770 70 L CB -0.634 41.357 42.059 -0.114 0.000 0.914 70 L HN 0.049 nan 8.230 nan 0.000 0.439 71 K N -1.610 118.698 120.400 -0.154 0.000 2.366 71 K HA 0.000 4.320 4.320 0.000 0.000 0.198 71 K C -0.152 176.458 176.600 0.017 0.000 1.044 71 K CA 0.555 56.811 56.287 -0.052 0.000 0.973 71 K CB -0.148 32.348 32.500 -0.006 0.000 0.767 71 K HN 0.384 nan 8.250 nan 0.000 0.475 72 H N 0.219 119.311 119.070 0.036 0.000 2.880 72 H HA -0.135 4.421 4.556 0.000 0.000 0.304 72 H C -0.462 174.872 175.328 0.010 0.000 1.259 72 H CA 0.618 56.684 56.048 0.030 0.000 1.153 72 H CB -1.103 28.670 29.762 0.019 0.000 1.395 72 H HN 0.191 nan 8.280 nan 0.000 0.420 73 R N -0.037 120.500 120.500 0.061 0.000 2.950 73 R HA 0.801 5.141 4.340 0.000 0.000 0.253 73 R C 0.991 177.235 176.300 -0.094 0.000 1.168 73 R CA -0.562 55.543 56.100 0.008 0.000 1.014 73 R CB 2.153 32.462 30.300 0.015 0.000 1.228 73 R HN 0.253 nan 8.270 nan 0.000 0.487 74 I N -2.667 117.833 120.570 -0.116 0.000 3.354 74 I HA 0.489 4.659 4.170 0.000 0.000 0.316 74 I C -0.662 175.432 176.117 -0.039 0.000 1.182 74 I CA -1.299 59.848 61.300 -0.255 0.000 0.942 74 I CB 1.493 39.271 38.000 -0.369 0.000 1.299 74 I HN 0.212 nan 8.210 nan 0.000 0.473 75 L N 1.327 122.570 121.223 0.032 0.000 2.453 75 L HA 0.437 4.777 4.340 0.000 0.000 0.261 75 L C -2.197 174.869 176.870 0.328 0.000 1.179 75 L CA -1.468 53.484 54.840 0.187 0.000 0.813 75 L CB 0.300 42.504 42.059 0.242 0.000 1.110 75 L HN 0.357 nan 8.230 nan 0.000 0.466 76 P HA 0.007 nan 4.420 nan 0.000 0.271 76 P C 0.092 177.204 177.300 -0.314 0.000 1.218 76 P CA -0.239 62.848 63.100 -0.022 0.000 0.780 76 P CB 0.552 32.224 31.700 -0.046 0.000 0.901 77 K N 2.356 122.330 120.400 -0.711 0.000 2.173 77 K HA -0.275 4.045 4.320 0.000 0.000 0.207 77 K C 1.046 177.080 176.600 -0.943 0.000 1.046 77 K CA 1.959 57.285 56.287 -1.601 0.000 0.929 77 K CB -0.036 31.794 32.500 -1.116 0.000 0.720 77 K HN 0.396 nan 8.250 nan 0.000 0.453 78 E N 0.415 120.349 120.200 -0.443 0.000 2.110 78 E HA -0.178 4.172 4.350 0.000 0.000 0.193 78 E C 1.632 178.169 176.600 -0.104 0.000 0.988 78 E CA 1.209 57.478 56.400 -0.218 0.000 0.804 78 E CB -0.004 29.621 29.700 -0.125 0.000 0.745 78 E HN 0.407 nan 8.360 nan 0.000 0.458 79 Q N -0.466 119.303 119.800 -0.050 0.000 2.365 79 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 79 Q C -0.553 175.611 176.000 0.274 0.000 0.929 79 Q CA -0.266 55.601 55.803 0.106 0.000 0.948 79 Q CB 0.253 29.067 28.738 0.126 0.000 1.043 79 Q HN 0.218 nan 8.270 nan 0.000 0.505 80 W N 0.891 122.204 121.300 0.023 0.000 2.190 80 W HA 0.129 4.789 4.660 0.000 0.000 0.330 80 W C 0.211 176.774 176.519 0.074 0.000 1.299 80 W CA -1.445 55.920 57.345 0.033 0.000 1.215 80 W CB 0.051 29.515 29.460 0.007 0.000 1.147 80 W HN -0.276 nan 8.180 nan 0.000 0.563 81 V N 4.586 124.694 119.914 0.324 0.000 2.585 81 V HA -0.022 4.098 4.120 0.000 0.000 0.296 81 V C 0.561 176.843 176.094 0.313 0.000 1.035 81 V CA -0.427 62.041 62.300 0.281 0.000 1.084 81 V CB -0.288 31.721 31.823 0.311 0.000 0.953 81 V HN 0.312 nan 8.190 nan 0.000 0.483 82 K N 3.740 124.268 120.400 0.213 0.000 2.174 82 K HA 0.221 4.541 4.320 0.000 0.000 0.275 82 K C 0.643 177.257 176.600 0.022 0.000 1.015 82 K CA -0.522 55.869 56.287 0.173 0.000 0.933 82 K CB 0.926 33.496 32.500 0.117 0.000 1.025 82 K HN 0.617 nan 8.250 nan 0.000 0.463 83 Y N 3.343 123.497 120.300 -0.242 0.000 2.029 83 Y HA -0.356 4.194 4.550 0.000 0.000 0.269 83 Y C 1.948 177.610 175.900 -0.397 0.000 1.201 83 Y CA 2.367 60.018 58.100 -0.749 0.000 1.115 83 Y CB 0.103 38.279 38.460 -0.473 0.000 0.945 83 Y HN 0.707 nan 8.280 nan 0.000 0.497 84 E N 0.120 120.203 120.200 -0.194 0.000 2.478 84 E HA -0.144 4.206 4.350 0.000 0.000 0.198 84 E C 0.941 177.452 176.600 -0.147 0.000 1.046 84 E CA 1.279 57.557 56.400 -0.203 0.000 0.870 84 E CB -0.434 29.267 29.700 0.001 0.000 0.818 84 E HN 0.744 nan 8.360 nan 0.000 0.527 85 E N 1.047 121.187 120.200 -0.099 0.000 2.476 85 E HA 0.023 4.373 4.350 0.000 0.000 0.196 85 E C -0.071 176.523 176.600 -0.010 0.000 1.029 85 E CA -0.253 56.130 56.400 -0.028 0.000 0.896 85 E CB 0.317 30.032 29.700 0.026 0.000 1.012 85 E HN 0.134 nan 8.360 nan 0.000 0.475 86 D N 2.899 123.256 120.400 -0.072 0.000 2.358 86 D HA -0.017 4.623 4.640 0.000 0.000 0.258 86 D C -0.432 175.884 176.300 0.027 0.000 1.223 86 D CA -0.079 53.937 54.000 0.027 0.000 0.886 86 D CB 0.610 41.428 40.800 0.030 0.000 1.120 86 D HN 0.034 nan 8.370 nan 0.000 0.482 87 K N 4.052 124.515 120.400 0.104 0.000 2.285 87 K HA 0.345 4.665 4.320 0.000 0.000 0.286 87 K C -2.167 174.513 176.600 0.134 0.000 1.072 87 K CA -1.523 54.835 56.287 0.118 0.000 0.913 87 K CB 1.267 33.862 32.500 0.159 0.000 1.067 87 K HN 0.126 nan 8.250 nan 0.000 0.479 88 P HA -0.054 nan 4.420 nan 0.000 0.225 88 P C -0.075 177.195 177.300 -0.050 0.000 1.768 88 P CA -0.403 62.666 63.100 -0.052 0.000 0.943 88 P CB -0.509 31.172 31.700 -0.032 0.000 1.936 89 Y N -0.461 119.876 120.300 0.061 0.000 2.298 89 Y HA -0.148 4.402 4.550 0.000 0.000 0.287 89 Y C 1.583 177.568 175.900 0.142 0.000 1.164 89 Y CA 0.973 59.128 58.100 0.091 0.000 1.229 89 Y CB -1.172 37.321 38.460 0.054 0.000 0.977 89 Y HN 0.054 nan 8.280 nan 0.000 0.538 90 L N 0.358 121.346 121.223 -0.392 0.000 2.316 90 L HA 0.125 4.465 4.340 0.000 0.000 0.207 90 L C 2.389 179.281 176.870 0.037 0.000 1.070 90 L CA 1.191 55.972 54.840 -0.098 0.000 0.820 90 L CB -0.680 41.199 42.059 -0.300 0.000 0.992 90 L HN 0.305 nan 8.230 nan 0.000 0.466 91 E N -0.036 120.124 120.200 -0.067 0.000 2.164 91 E HA -0.277 4.073 4.350 0.000 0.000 0.206 91 E C -0.741 175.877 176.600 0.030 0.000 1.032 91 E CA 2.059 58.448 56.400 -0.019 0.000 0.832 91 E CB -0.629 29.049 29.700 -0.036 0.000 0.742 91 E HN 0.384 nan 8.360 nan 0.000 0.460 92 P HA -0.142 nan 4.420 nan 0.000 0.215 92 P C 0.601 177.873 177.300 -0.047 0.000 1.157 92 P CA 1.335 64.421 63.100 -0.024 0.000 0.863 92 P CB -0.130 31.522 31.700 -0.080 0.000 0.787 93 Y N -0.966 119.336 120.300 0.003 0.000 2.145 93 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 93 Y C 2.310 178.207 175.900 -0.003 0.000 1.145 93 Y CA 0.816 58.921 58.100 0.008 0.000 1.148 93 Y CB -1.500 36.976 38.460 0.026 0.000 0.981 93 Y HN -0.156 nan 8.280 nan 0.000 0.507 94 L N 0.742 122.066 121.223 0.168 0.000 2.042 94 L HA -0.233 4.107 4.340 0.000 0.000 0.210 94 L C 2.036 178.930 176.870 0.041 0.000 1.076 94 L CA 1.897 56.782 54.840 0.075 0.000 0.749 94 L CB -0.634 41.445 42.059 0.034 0.000 0.893 94 L HN 0.079 nan 8.230 nan 0.000 0.432 95 K N -0.890 119.526 120.400 0.027 0.000 2.097 95 K HA -0.224 4.096 4.320 0.000 0.000 0.206 95 K C 2.054 178.657 176.600 0.005 0.000 1.049 95 K CA 1.383 57.676 56.287 0.009 0.000 0.933 95 K CB -0.076 32.423 32.500 -0.002 0.000 0.717 95 K HN 0.301 nan 8.250 nan 0.000 0.442 96 E N 0.853 121.053 120.200 0.000 0.000 2.047 96 E HA -0.124 4.226 4.350 0.000 0.000 0.191 96 E C 1.774 178.380 176.600 0.010 0.000 0.987 96 E CA 1.045 57.440 56.400 -0.007 0.000 0.799 96 E CB -0.200 29.481 29.700 -0.031 0.000 0.752 96 E HN -0.030 nan 8.360 nan 0.000 0.449 97 V N 0.861 120.792 119.914 0.029 0.000 2.332 97 V HA -0.266 3.854 4.120 0.000 0.000 0.248 97 V C 2.421 178.525 176.094 0.017 0.000 1.055 97 V CA 1.951 64.268 62.300 0.028 0.000 1.038 97 V CB -0.441 31.405 31.823 0.039 0.000 0.651 97 V HN 0.331 nan 8.190 nan 0.000 0.450 98 I N -0.866 119.714 120.570 0.017 0.000 2.439 98 I HA -0.192 3.978 4.170 0.000 0.000 0.251 98 I C 2.714 178.839 176.117 0.014 0.000 1.139 98 I CA 1.269 62.577 61.300 0.014 0.000 1.438 98 I CB -0.405 37.604 38.000 0.014 0.000 1.085 98 I HN 0.196 nan 8.210 nan 0.000 0.427 99 R N 1.098 121.605 120.500 0.011 0.000 2.081 99 R HA -0.187 4.153 4.340 0.000 0.000 0.235 99 R C 2.116 178.423 176.300 0.011 0.000 1.131 99 R CA 1.644 57.750 56.100 0.011 0.000 0.960 99 R CB -0.046 30.257 30.300 0.004 0.000 0.856 99 R HN 0.407 nan 8.270 nan 0.000 0.436 100 E N -0.323 119.880 120.200 0.005 0.000 2.051 100 E HA -0.216 4.134 4.350 0.000 0.000 0.192 100 E C 2.169 178.772 176.600 0.004 0.000 0.991 100 E CA 0.963 57.361 56.400 -0.002 0.000 0.799 100 E CB -0.115 29.580 29.700 -0.009 0.000 0.748 100 E HN 0.242 nan 8.360 nan 0.000 0.449 101 R N 0.809 121.315 120.500 0.010 0.000 2.080 101 R HA -0.154 4.186 4.340 0.000 0.000 0.236 101 R C 2.421 178.737 176.300 0.027 0.000 1.137 101 R CA 1.247 57.356 56.100 0.015 0.000 0.943 101 R CB -0.287 30.022 30.300 0.015 0.000 0.846 101 R HN 0.163 nan 8.270 nan 0.000 0.431 102 L N 0.385 121.626 121.223 0.030 0.000 2.131 102 L HA -0.184 4.156 4.340 0.000 0.000 0.210 102 L C 2.613 179.518 176.870 0.059 0.000 1.092 102 L CA 1.531 56.395 54.840 0.040 0.000 0.759 102 L CB -0.544 41.535 42.059 0.033 0.000 0.903 102 L HN 0.414 nan 8.230 nan 0.000 0.435 103 E N 0.689 120.923 120.200 0.057 0.000 2.031 103 E HA -0.240 4.110 4.350 0.000 0.000 0.193 103 E C 2.369 179.044 176.600 0.126 0.000 0.994 103 E CA 1.227 57.679 56.400 0.088 0.000 0.800 103 E CB 0.053 29.781 29.700 0.047 0.000 0.752 103 E HN 0.381 nan 8.360 nan 0.000 0.447 104 R N 0.357 120.898 120.500 0.068 0.000 2.091 104 R HA -0.147 4.193 4.340 0.000 0.000 0.238 104 R C 2.475 178.851 176.300 0.126 0.000 1.136 104 R CA 1.727 57.871 56.100 0.074 0.000 0.959 104 R CB -0.302 30.008 30.300 0.017 0.000 0.856 104 R HN 0.340 nan 8.270 nan 0.000 0.437 105 E N 0.589 120.842 120.200 0.089 0.000 2.058 105 E HA -0.195 4.155 4.350 0.000 0.000 0.194 105 E C 2.124 178.784 176.600 0.099 0.000 0.997 105 E CA 1.265 57.714 56.400 0.081 0.000 0.801 105 E CB -0.144 29.588 29.700 0.054 0.000 0.746 105 E HN 0.367 nan 8.360 nan 0.000 0.450 106 A N 1.523 124.408 122.820 0.109 0.000 1.883 106 A HA -0.204 4.116 4.320 0.000 0.000 0.217 106 A C 1.938 179.598 177.584 0.126 0.000 1.186 106 A CA 1.197 53.293 52.037 0.097 0.000 0.624 106 A CB -0.981 18.076 19.000 0.095 0.000 0.822 106 A HN 0.548 nan 8.150 nan 0.000 0.444 107 W N 1.316 122.616 121.300 0.001 0.000 2.363 107 W HA -0.112 4.548 4.660 0.000 0.000 0.296 107 W C 1.112 177.632 176.519 0.001 0.000 1.212 107 W CA 1.701 59.046 57.345 0.001 0.000 1.260 107 W CB -0.383 29.078 29.460 0.001 0.000 1.131 107 W HN 0.396 nan 8.180 nan 0.000 0.530 108 N N 0.687 119.555 118.700 0.280 0.000 2.550 108 N HA -0.094 4.646 4.740 0.000 0.000 0.186 108 N C 1.398 176.951 175.510 0.073 0.000 1.110 108 N CA 0.946 54.103 53.050 0.179 0.000 0.912 108 N CB -0.116 38.454 38.487 0.138 0.000 0.968 108 N HN 0.351 nan 8.380 nan 0.000 0.448 109 K N 0.688 121.110 120.400 0.037 0.000 2.099 109 K HA 0.086 4.406 4.320 0.000 0.000 0.203 109 K C 0.918 177.491 176.600 -0.045 0.000 1.047 109 K CA 0.360 56.647 56.287 0.000 0.000 0.963 109 K CB 0.318 32.819 32.500 0.001 0.000 0.759 109 K HN 0.040 nan 8.250 nan 0.000 0.451 110 K N 0.000 120.338 120.400 -0.103 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 110 K CB 0.000 32.297 32.500 -0.337 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543