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 2raq_1_E DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.003 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 K N 1.300 121.702 120.400 0.005 0.000 2.532 4 K HA 0.928 5.248 4.320 -0.000 0.000 0.265 4 K C 0.596 177.200 176.600 0.007 0.000 0.948 4 K CA -0.074 56.215 56.287 0.004 0.000 0.842 4 K CB 1.220 33.722 32.500 0.003 0.000 1.392 4 K HN 2.451 nan 8.250 nan 0.000 0.436 5 G N 0.995 109.798 108.800 0.005 0.000 2.527 5 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.268 5 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.268 5 G C -0.945 173.960 174.900 0.009 0.000 1.175 5 G CA -0.167 44.937 45.100 0.006 0.000 0.962 5 G HN 0.611 nan 8.290 nan 0.000 0.560 6 L N 2.311 123.545 121.223 0.019 0.000 2.401 6 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 6 L C 1.955 178.844 176.870 0.032 0.000 1.151 6 L CA 0.236 55.093 54.840 0.028 0.000 0.942 6 L CB 0.138 42.231 42.059 0.057 0.000 1.283 6 L HN 0.592 nan 8.230 nan 0.000 0.442 7 I N -0.005 120.577 120.570 0.021 0.000 3.462 7 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 7 I C 0.813 176.943 176.117 0.022 0.000 1.236 7 I CA 0.055 61.366 61.300 0.019 0.000 1.418 7 I CB 0.212 38.219 38.000 0.011 0.000 1.102 7 I HN 0.472 nan 8.210 nan 0.000 0.441 8 R N 1.427 121.943 120.500 0.026 0.000 2.604 8 R HA 0.748 5.088 4.340 -0.000 0.000 0.281 8 R C -1.968 174.359 176.300 0.045 0.000 1.020 8 R CA -0.480 55.638 56.100 0.030 0.000 0.899 8 R CB 1.859 32.170 30.300 0.019 0.000 1.205 8 R HN 0.272 nan 8.270 nan 0.000 0.450 9 I N 4.523 125.130 120.570 0.062 0.000 2.571 9 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 9 I C -1.161 175.005 176.117 0.081 0.000 1.115 9 I CA -1.082 60.277 61.300 0.098 0.000 1.045 9 I CB 2.563 40.662 38.000 0.165 0.000 1.238 9 I HN 0.333 nan 8.210 nan 0.000 0.424 10 V N 7.004 126.965 119.914 0.078 0.000 2.443 10 V HA 0.603 4.723 4.120 -0.000 0.000 0.293 10 V C -0.660 175.476 176.094 0.071 0.000 1.021 10 V CA -0.566 61.768 62.300 0.057 0.000 0.848 10 V CB 1.520 33.365 31.823 0.037 0.000 0.998 10 V HN 0.489 nan 8.190 nan 0.000 0.424 11 L N 2.382 123.642 121.223 0.063 0.000 2.434 11 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 11 L C -0.483 176.410 176.870 0.038 0.000 0.983 11 L CA -0.705 54.175 54.840 0.068 0.000 0.820 11 L CB 2.013 44.131 42.059 0.098 0.000 1.361 11 L HN 0.707 nan 8.230 nan 0.000 0.410 12 D N 3.760 124.188 120.400 0.047 0.000 2.232 12 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 12 D C -0.862 175.453 176.300 0.026 0.000 1.093 12 D CA -0.308 53.714 54.000 0.037 0.000 0.845 12 D CB 1.978 42.812 40.800 0.056 0.000 1.124 12 D HN 0.641 nan 8.370 nan 0.000 0.467 13 I N 0.069 120.616 120.570 -0.038 0.000 2.545 13 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 13 I C -1.101 174.915 176.117 -0.170 0.000 1.040 13 I CA -1.185 60.030 61.300 -0.141 0.000 1.068 13 I CB 1.702 39.625 38.000 -0.128 0.000 1.251 13 I HN 0.297 nan 8.210 nan 0.000 0.424 14 L N 5.586 126.604 121.223 -0.342 0.000 2.436 14 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 14 L C -0.133 176.633 176.870 -0.174 0.000 1.168 14 L CA 0.595 55.315 54.840 -0.200 0.000 0.815 14 L CB 0.504 42.463 42.059 -0.166 0.000 1.109 14 L HN 0.925 nan 8.230 nan 0.000 0.462 15 K N 3.929 124.249 120.400 -0.134 0.000 2.587 15 K HA 0.535 4.855 4.320 -0.000 0.000 0.276 15 K C -3.125 173.405 176.600 -0.115 0.000 0.956 15 K CA -1.481 54.739 56.287 -0.111 0.000 0.857 15 K CB 2.222 34.589 32.500 -0.221 0.000 1.431 15 K HN 0.287 nan 8.250 nan 0.000 0.420 16 P HA 0.239 nan 4.420 nan 0.000 0.276 16 P C 0.227 177.474 177.300 -0.088 0.000 1.252 16 P CA -0.414 62.634 63.100 -0.086 0.000 0.802 16 P CB 0.319 32.034 31.700 0.026 0.000 1.035 17 H N -1.273 117.812 119.070 0.024 0.000 2.520 17 H HA -0.098 4.458 4.556 -0.000 0.000 0.295 17 H C 0.202 175.558 175.328 0.047 0.000 1.096 17 H CA 1.330 57.391 56.048 0.021 0.000 1.249 17 H CB 0.104 29.877 29.762 0.018 0.000 1.365 17 H HN 0.433 nan 8.280 nan 0.000 0.556 18 E N 0.701 121.002 120.200 0.169 0.000 2.195 18 E HA 0.280 4.630 4.350 -0.000 0.000 0.271 18 E C -2.222 174.512 176.600 0.223 0.000 0.923 18 E CA -2.524 53.974 56.400 0.163 0.000 0.790 18 E CB 1.807 31.584 29.700 0.127 0.000 1.155 18 E HN 0.052 nan 8.360 nan 0.000 0.402 19 P HA 0.218 nan 4.420 nan 0.000 0.276 19 P C 0.152 177.566 177.300 0.189 0.000 1.252 19 P CA -0.594 62.613 63.100 0.179 0.000 0.802 19 P CB 0.719 32.501 31.700 0.136 0.000 1.035 20 I N 2.021 122.664 120.570 0.122 0.000 3.076 20 I HA -0.208 3.962 4.170 -0.000 0.000 0.321 20 I C 2.144 178.322 176.117 0.101 0.000 1.216 20 I CA 0.400 61.755 61.300 0.092 0.000 1.460 20 I CB 0.239 38.278 38.000 0.064 0.000 1.313 20 I HN 0.383 nan 8.210 nan 0.000 0.546 21 I N 8.555 129.156 120.570 0.051 0.000 2.248 21 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 21 I C -0.776 175.373 176.117 0.053 0.000 1.107 21 I CA 1.117 62.427 61.300 0.017 0.000 1.373 21 I CB -1.339 36.621 38.000 -0.067 0.000 1.055 21 I HN 0.596 nan 8.210 nan 0.000 0.418 22 P HA -0.170 nan 4.420 nan 0.000 0.219 22 P C 1.178 178.506 177.300 0.045 0.000 1.146 22 P CA 1.453 64.576 63.100 0.038 0.000 0.808 22 P CB -0.187 31.532 31.700 0.031 0.000 0.779 23 E N -0.069 120.158 120.200 0.045 0.000 2.033 23 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 23 E C 2.251 178.796 176.600 -0.092 0.000 1.011 23 E CA 1.430 57.828 56.400 -0.004 0.000 0.815 23 E CB -1.471 28.210 29.700 -0.032 0.000 0.755 23 E HN 0.403 nan 8.360 nan 0.000 0.451 24 Y N 0.951 121.066 120.300 -0.309 0.000 2.207 24 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 24 Y C 2.428 178.261 175.900 -0.112 0.000 1.156 24 Y CA 1.259 59.143 58.100 -0.359 0.000 1.182 24 Y CB -0.580 37.703 38.460 -0.295 0.000 0.979 24 Y HN 0.074 nan 8.280 nan 0.000 0.521 25 A N -0.088 122.790 122.820 0.097 0.000 1.841 25 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 25 A C 2.159 179.769 177.584 0.044 0.000 1.195 25 A CA 1.813 53.882 52.037 0.054 0.000 0.611 25 A CB -0.624 18.396 19.000 0.032 0.000 0.835 25 A HN 0.241 nan 8.150 nan 0.000 0.443 26 K N -0.736 119.696 120.400 0.053 0.000 2.089 26 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 26 K C 1.696 178.350 176.600 0.090 0.000 1.048 26 K CA 2.232 58.554 56.287 0.060 0.000 0.926 26 K CB -0.831 31.709 32.500 0.067 0.000 0.714 26 K HN 0.630 nan 8.250 nan 0.000 0.448 27 Y N 0.217 120.511 120.300 -0.010 0.000 2.117 27 Y HA -0.106 4.444 4.550 0.000 0.000 0.277 27 Y C 1.786 177.702 175.900 0.026 0.000 1.104 27 Y CA 1.853 59.969 58.100 0.027 0.000 1.089 27 Y CB -0.404 38.097 38.460 0.068 0.000 0.999 27 Y HN -0.018 nan 8.280 nan 0.000 0.480 28 L N 1.039 122.182 121.223 -0.133 0.000 2.456 28 L HA -0.306 4.034 4.340 -0.000 0.000 0.225 28 L C 2.435 179.200 176.870 -0.174 0.000 1.142 28 L CA 1.472 56.192 54.840 -0.200 0.000 0.796 28 L CB -0.776 41.286 42.059 0.006 0.000 0.920 28 L HN 0.409 nan 8.230 nan 0.000 0.446 29 S N -0.681 114.944 115.700 -0.125 0.000 2.356 29 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 29 S C 1.699 176.223 174.600 -0.126 0.000 1.032 29 S CA 1.103 59.250 58.200 -0.089 0.000 1.005 29 S CB -0.385 62.787 63.200 -0.046 0.000 0.867 29 S HN 0.488 nan 8.310 nan 0.000 0.449 30 E N 1.245 121.330 120.200 -0.192 0.000 2.265 30 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 30 E C 0.841 177.323 176.600 -0.196 0.000 0.996 30 E CA 0.072 56.362 56.400 -0.183 0.000 0.832 30 E CB -0.491 29.093 29.700 -0.194 0.000 0.756 30 E HN 0.363 nan 8.360 nan 0.000 0.491 31 L N 1.153 122.222 121.223 -0.257 0.000 2.456 31 L HA -0.011 4.329 4.340 -0.000 0.000 0.266 31 L C 0.973 177.788 176.870 -0.091 0.000 1.258 31 L CA 0.378 55.112 54.840 -0.177 0.000 0.823 31 L CB -0.130 41.829 42.059 -0.167 0.000 1.100 31 L HN 0.008 nan 8.230 nan 0.000 0.531 32 R N 0.283 120.749 120.500 -0.058 0.000 2.345 32 R HA 0.305 4.645 4.340 -0.000 0.000 0.331 32 R C 0.733 177.021 176.300 -0.020 0.000 1.067 32 R CA 0.941 57.023 56.100 -0.031 0.000 0.962 32 R CB -0.393 29.898 30.300 -0.016 0.000 0.987 32 R HN 0.839 nan 8.270 nan 0.000 0.451 33 G N 2.477 111.265 108.800 -0.019 0.000 2.176 33 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 33 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 33 G C -0.074 174.819 174.900 -0.011 0.000 0.986 33 G CA -0.048 45.046 45.100 -0.010 0.000 0.643 33 G HN 0.524 nan 8.290 nan 0.000 0.522 34 V N 1.439 121.340 119.914 -0.022 0.000 2.446 34 V HA 0.206 4.326 4.120 -0.000 0.000 0.276 34 V C 1.564 177.647 176.094 -0.018 0.000 1.030 34 V CA 1.054 63.341 62.300 -0.021 0.000 1.033 34 V CB 1.074 32.873 31.823 -0.039 0.000 0.993 34 V HN 0.530 nan 8.190 nan 0.000 0.477 35 E N 3.468 123.662 120.200 -0.010 0.000 2.004 35 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 35 E C 1.066 177.660 176.600 -0.009 0.000 0.987 35 E CA 1.078 57.474 56.400 -0.008 0.000 0.822 35 E CB 0.046 29.744 29.700 -0.003 0.000 0.779 35 E HN 0.807 nan 8.360 nan 0.000 0.458 36 G N -0.219 108.578 108.800 -0.006 0.000 2.533 36 G HA2 0.510 4.470 3.960 -0.000 0.000 0.304 36 G HA3 0.510 4.470 3.960 -0.000 0.000 0.304 36 G C -1.755 173.142 174.900 -0.005 0.000 1.263 36 G CA -0.475 44.622 45.100 -0.006 0.000 0.964 36 G HN 0.130 nan 8.290 nan 0.000 0.479 37 V N 0.952 120.863 119.914 -0.005 0.000 2.709 37 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 37 V C -1.176 174.919 176.094 0.001 0.000 1.062 37 V CA -1.138 61.161 62.300 -0.001 0.000 0.901 37 V CB 1.864 33.686 31.823 -0.002 0.000 1.003 37 V HN 0.814 nan 8.190 nan 0.000 0.425 38 N N 6.323 125.024 118.700 0.002 0.000 2.314 38 N HA 0.524 5.264 4.740 -0.000 0.000 0.294 38 N C -1.538 173.968 175.510 -0.006 0.000 1.029 38 N CA -0.472 52.578 53.050 -0.001 0.000 0.845 38 N CB 1.895 40.382 38.487 -0.000 0.000 1.321 38 N HN 0.707 nan 8.380 nan 0.000 0.481 39 I N 2.603 123.165 120.570 -0.013 0.000 2.439 39 I HA 0.146 4.316 4.170 -0.000 0.000 0.283 39 I C 0.376 176.475 176.117 -0.030 0.000 1.023 39 I CA -0.684 60.598 61.300 -0.030 0.000 1.100 39 I CB 1.833 39.805 38.000 -0.047 0.000 1.238 39 I HN 0.482 nan 8.210 nan 0.000 0.445 40 T N 4.530 119.068 114.554 -0.028 0.000 2.902 40 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 40 T C 0.040 174.719 174.700 -0.034 0.000 1.009 40 T CA -0.658 61.428 62.100 -0.024 0.000 1.051 40 T CB 1.993 70.853 68.868 -0.014 0.000 0.999 40 T HN 0.381 nan 8.240 nan 0.000 0.474 44 I N 1.846 122.418 120.570 0.004 0.000 2.571 44 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 44 I C -1.623 174.517 176.117 0.038 0.000 1.134 44 I CA -0.426 60.882 61.300 0.013 0.000 1.052 44 I CB 1.194 39.219 38.000 0.041 0.000 1.237 44 I HN 0.475 nan 8.210 nan 0.000 0.435 45 D N 6.175 126.589 120.400 0.023 0.000 2.478 45 D HA 0.290 4.930 4.640 -0.000 0.000 0.263 45 D C 0.984 177.352 176.300 0.114 0.000 1.153 45 D CA -0.736 53.289 54.000 0.042 0.000 1.038 45 D CB 0.937 41.744 40.800 0.012 0.000 1.120 45 D HN 0.611 nan 8.370 nan 0.000 0.564 46 K N -0.059 120.407 120.400 0.109 0.000 2.147 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 46 K C 0.933 177.722 176.600 0.315 0.000 1.049 46 K CA 1.180 57.559 56.287 0.153 0.000 0.936 46 K CB 0.102 32.651 32.500 0.081 0.000 0.722 46 K HN 0.225 nan 8.250 nan 0.000 0.446 47 E N 0.366 120.693 120.200 0.211 0.000 2.511 47 E HA 0.097 4.447 4.350 -0.000 0.000 0.209 47 E C -0.077 176.515 176.600 -0.012 0.000 0.986 47 E CA 0.235 56.737 56.400 0.170 0.000 0.974 47 E CB 1.260 31.002 29.700 0.071 0.000 1.030 47 E HN 0.373 nan 8.360 nan 0.000 0.490 48 T N -0.921 113.463 114.554 -0.284 0.000 2.660 48 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 48 T C -1.956 172.521 174.700 -0.371 0.000 1.763 48 T CA -0.556 61.315 62.100 -0.383 0.000 0.959 48 T CB 1.172 69.961 68.868 -0.131 0.000 1.935 48 T HN -0.050 nan 8.240 nan 0.000 0.470 49 E N 1.125 121.187 120.200 -0.229 0.000 2.506 49 E HA 0.265 4.615 4.350 -0.000 0.000 0.308 49 E C -1.602 174.931 176.600 -0.110 0.000 0.931 49 E CA -0.597 55.699 56.400 -0.172 0.000 0.800 49 E CB 1.258 30.825 29.700 -0.222 0.000 1.292 49 E HN 0.536 nan 8.360 nan 0.000 0.401 50 N N 4.528 123.190 118.700 -0.063 0.000 2.479 50 N HA 0.420 5.160 4.740 -0.000 0.000 0.285 50 N C -0.715 174.758 175.510 -0.061 0.000 1.075 50 N CA -0.050 52.979 53.050 -0.034 0.000 0.967 50 N CB 0.913 39.402 38.487 0.003 0.000 1.137 50 N HN 0.494 nan 8.380 nan 0.000 0.472 51 I N -0.762 119.764 120.570 -0.073 0.000 2.827 51 I HA 0.446 4.616 4.170 -0.000 0.000 0.298 51 I C -1.060 175.024 176.117 -0.056 0.000 1.235 51 I CA -0.854 60.397 61.300 -0.081 0.000 1.021 51 I CB 2.293 40.208 38.000 -0.142 0.000 1.259 51 I HN 0.346 nan 8.210 nan 0.000 0.427 52 K N 3.380 123.757 120.400 -0.038 0.000 2.098 52 K HA 0.715 5.035 4.320 -0.000 0.000 0.261 52 K C -1.577 175.007 176.600 -0.027 0.000 0.987 52 K CA -0.616 55.660 56.287 -0.020 0.000 0.916 52 K CB 1.981 34.476 32.500 -0.008 0.000 1.039 52 K HN 0.594 nan 8.250 nan 0.000 0.455 53 V N 3.131 123.039 119.914 -0.011 0.000 2.498 53 V HA 0.147 4.267 4.120 -0.000 0.000 0.283 53 V C -1.094 175.007 176.094 0.012 0.000 1.015 53 V CA -0.622 61.673 62.300 -0.008 0.000 0.867 53 V CB 1.916 33.731 31.823 -0.013 0.000 1.025 53 V HN 0.859 nan 8.190 nan 0.000 0.441 54 T N 6.648 121.208 114.554 0.010 0.000 2.767 54 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 54 T C -0.374 174.337 174.700 0.018 0.000 0.963 54 T CA 0.025 62.135 62.100 0.017 0.000 1.019 54 T CB 1.223 70.098 68.868 0.012 0.000 0.923 54 T HN 0.528 nan 8.240 nan 0.000 0.468 55 I N 3.442 124.029 120.570 0.027 0.000 2.498 55 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 55 I C -0.824 175.310 176.117 0.027 0.000 1.032 55 I CA -0.670 60.644 61.300 0.024 0.000 1.073 55 I CB 1.854 39.869 38.000 0.026 0.000 1.251 55 I HN 0.615 nan 8.210 nan 0.000 0.426 56 Q N 6.157 125.967 119.800 0.017 0.000 2.375 56 Q HA 0.874 5.214 4.340 -0.000 0.000 0.271 56 Q C -1.031 174.975 176.000 0.010 0.000 1.074 56 Q CA -0.473 55.340 55.803 0.015 0.000 0.808 56 Q CB 2.355 31.099 28.738 0.010 0.000 1.327 56 Q HN 0.934 nan 8.270 nan 0.000 0.441 57 G N 1.860 110.667 108.800 0.012 0.000 2.348 57 G HA2 0.133 4.093 3.960 -0.000 0.000 0.296 57 G HA3 0.133 4.093 3.960 -0.000 0.000 0.296 57 G C -1.888 173.018 174.900 0.009 0.000 1.258 57 G CA -0.892 44.212 45.100 0.007 0.000 0.868 57 G HN 0.713 nan 8.290 nan 0.000 0.488 58 N N -0.139 118.565 118.700 0.007 0.000 2.362 58 N HA 0.402 5.142 4.740 -0.000 0.000 0.298 58 N C -0.573 174.945 175.510 0.013 0.000 1.048 58 N CA -0.308 52.748 53.050 0.009 0.000 0.858 58 N CB 1.497 39.987 38.487 0.005 0.000 1.218 58 N HN 0.531 nan 8.380 nan 0.000 0.488 59 D N 2.243 122.653 120.400 0.016 0.000 2.813 59 D HA -0.191 4.449 4.640 -0.000 0.000 0.218 59 D C -0.638 175.680 176.300 0.029 0.000 1.240 59 D CA 0.583 54.596 54.000 0.022 0.000 0.644 59 D CB -0.722 40.088 40.800 0.017 0.000 0.966 59 D HN 0.397 nan 8.370 nan 0.000 0.398 60 L N 0.934 122.179 121.223 0.038 0.000 2.490 60 L HA 0.148 4.488 4.340 -0.000 0.000 0.274 60 L C 1.040 177.954 176.870 0.073 0.000 1.201 60 L CA 0.204 55.072 54.840 0.047 0.000 0.869 60 L CB 0.434 42.529 42.059 0.059 0.000 1.123 60 L HN 0.170 nan 8.230 nan 0.000 0.484 61 D N 0.985 121.423 120.400 0.062 0.000 2.313 61 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 61 D C 0.656 177.024 176.300 0.112 0.000 1.142 61 D CA -0.363 53.686 54.000 0.083 0.000 0.847 61 D CB 0.675 41.503 40.800 0.048 0.000 1.082 61 D HN 0.387 nan 8.370 nan 0.000 0.480 62 F N 3.019 122.976 119.950 0.012 0.000 2.333 62 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 62 F C 1.050 176.863 175.800 0.022 0.000 1.083 62 F CA 1.428 59.438 58.000 0.016 0.000 1.395 62 F CB 0.184 39.193 39.000 0.014 0.000 1.056 62 F HN 0.449 nan 8.300 nan 0.000 0.529 63 D N -0.668 119.720 120.400 -0.019 0.000 2.262 63 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 63 D C 2.067 178.319 176.300 -0.080 0.000 0.964 63 D CA 0.822 54.777 54.000 -0.075 0.000 0.875 63 D CB -0.279 40.536 40.800 0.026 0.000 0.996 63 D HN 0.321 nan 8.370 nan 0.000 0.497 64 E N 0.689 120.866 120.200 -0.038 0.000 2.033 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 64 E C 1.934 178.512 176.600 -0.037 0.000 1.011 64 E CA 0.827 57.214 56.400 -0.021 0.000 0.815 64 E CB -0.075 29.620 29.700 -0.008 0.000 0.755 64 E HN 0.190 nan 8.360 nan 0.000 0.451 65 I N 1.099 121.621 120.570 -0.080 0.000 2.118 65 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 65 I C 2.828 178.887 176.117 -0.096 0.000 1.070 65 I CA 1.928 63.178 61.300 -0.083 0.000 1.327 65 I CB -2.067 35.860 38.000 -0.122 0.000 1.034 65 I HN 0.236 nan 8.210 nan 0.000 0.405 66 T N 0.772 115.182 114.554 -0.239 0.000 2.708 66 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 66 T C 2.179 176.831 174.700 -0.080 0.000 1.037 66 T CA 1.375 63.345 62.100 -0.217 0.000 1.146 66 T CB -0.077 68.561 68.868 -0.383 0.000 0.865 66 T HN 0.246 nan 8.240 nan 0.000 0.435 67 R N 0.353 120.815 120.500 -0.063 0.000 2.094 67 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 67 R C 2.890 179.206 176.300 0.027 0.000 1.137 67 R CA 1.546 57.636 56.100 -0.017 0.000 0.943 67 R CB -0.963 29.329 30.300 -0.014 0.000 0.850 67 R HN 0.555 nan 8.270 nan 0.000 0.433 68 A N 1.422 124.294 122.820 0.086 0.000 1.896 68 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 68 A C 2.157 179.880 177.584 0.232 0.000 1.206 68 A CA 2.174 54.353 52.037 0.236 0.000 0.647 68 A CB -0.821 18.404 19.000 0.375 0.000 0.828 68 A HN 0.356 nan 8.150 nan 0.000 0.455 69 I N -0.546 120.136 120.570 0.186 0.000 2.315 69 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 69 I C 2.358 178.587 176.117 0.187 0.000 1.117 69 I CA 1.470 62.911 61.300 0.236 0.000 1.404 69 I CB -0.675 37.436 38.000 0.185 0.000 1.071 69 I HN 0.391 nan 8.210 nan 0.000 0.419 70 E N 1.489 121.739 120.200 0.083 0.000 2.051 70 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 70 E C 2.291 178.898 176.600 0.011 0.000 0.991 70 E CA 1.830 58.254 56.400 0.039 0.000 0.799 70 E CB -0.342 29.360 29.700 0.003 0.000 0.748 70 E HN 0.596 nan 8.360 nan 0.000 0.449 71 S N -0.127 115.549 115.700 -0.040 0.000 2.537 71 S HA -0.144 4.326 4.470 -0.000 0.000 0.240 71 S C 1.507 175.937 174.600 -0.282 0.000 0.981 71 S CA 0.720 58.824 58.200 -0.160 0.000 0.948 71 S CB -0.347 62.724 63.200 -0.215 0.000 0.759 71 S HN 0.310 nan 8.310 nan 0.000 0.531 72 Y N 1.130 121.314 120.300 -0.193 0.000 2.458 72 Y HA 0.387 4.937 4.550 0.000 0.000 0.254 72 Y C 1.617 177.462 175.900 -0.093 0.000 1.120 72 Y CA 0.089 58.011 58.100 -0.296 0.000 1.282 72 Y CB 0.704 38.745 38.460 -0.700 0.000 1.109 72 Y HN 0.442 nan 8.280 nan 0.000 0.526 73 G N 0.475 109.360 108.800 0.141 0.000 2.288 73 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.205 73 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.205 73 G C 0.031 175.020 174.900 0.149 0.000 1.071 73 G CA -0.099 45.072 45.100 0.118 0.000 0.788 73 G HN 0.647 nan 8.290 nan 0.000 0.491 74 G N -0.952 107.945 108.800 0.161 0.000 2.612 74 G HA2 0.905 4.865 3.960 -0.000 0.000 0.298 74 G HA3 0.905 4.865 3.960 -0.000 0.000 0.298 74 G C -0.302 174.597 174.900 -0.002 0.000 1.336 74 G CA 0.405 45.543 45.100 0.063 0.000 0.953 74 G HN 1.645 nan 8.290 nan 0.000 0.482 75 S N -0.054 115.578 115.700 -0.112 0.000 2.503 75 S HA 0.564 5.034 4.470 -0.000 0.000 0.301 75 S C -0.361 174.106 174.600 -0.220 0.000 1.087 75 S CA -0.692 57.427 58.200 -0.135 0.000 1.042 75 S CB 1.443 64.571 63.200 -0.119 0.000 1.043 75 S HN 0.443 nan 8.310 nan 0.000 0.489 76 I N 5.077 125.582 120.570 -0.109 0.000 2.453 76 I HA 0.140 4.310 4.170 -0.000 0.000 0.300 76 I C 1.476 177.583 176.117 -0.015 0.000 1.159 76 I CA 0.045 61.310 61.300 -0.059 0.000 1.379 76 I CB -0.616 37.386 38.000 0.003 0.000 1.460 76 I HN 0.728 nan 8.210 nan 0.000 0.601 77 H N 2.789 121.871 119.070 0.021 0.000 2.390 77 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 77 H C 0.943 176.289 175.328 0.030 0.000 1.106 77 H CA 1.149 57.209 56.048 0.020 0.000 1.297 77 H CB 0.117 29.884 29.762 0.007 0.000 1.375 77 H HN 0.658 nan 8.280 nan 0.000 0.509 78 S N -1.697 114.097 115.700 0.157 0.000 2.622 78 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 78 S C -1.231 173.434 174.600 0.107 0.000 1.112 78 S CA -1.026 57.243 58.200 0.115 0.000 0.837 78 S CB 1.396 64.648 63.200 0.088 0.000 1.082 78 S HN -0.117 nan 8.310 nan 0.000 0.456 79 V N 2.879 122.856 119.914 0.106 0.000 2.318 79 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 79 V C -0.085 176.043 176.094 0.057 0.000 1.030 79 V CA -0.272 62.093 62.300 0.108 0.000 0.844 79 V CB 0.976 32.875 31.823 0.126 0.000 1.015 79 V HN 0.960 nan 8.190 nan 0.000 0.460 80 D N 2.901 123.332 120.400 0.053 0.000 2.271 80 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 80 D C 0.770 177.082 176.300 0.020 0.000 0.967 80 D CA 0.807 54.827 54.000 0.033 0.000 0.867 80 D CB 0.796 41.615 40.800 0.032 0.000 0.960 80 D HN 0.678 nan 8.370 nan 0.000 0.509 81 E N -0.438 119.776 120.200 0.023 0.000 2.401 81 E HA 0.338 4.688 4.350 -0.000 0.000 0.283 81 E C -2.029 174.579 176.600 0.013 0.000 1.053 81 E CA -0.386 56.020 56.400 0.011 0.000 0.842 81 E CB 2.029 31.736 29.700 0.012 0.000 1.222 81 E HN -0.271 nan 8.360 nan 0.000 0.429 82 V N 2.991 122.902 119.914 -0.005 0.000 2.777 82 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 82 V C -0.944 175.143 176.094 -0.013 0.000 1.112 82 V CA -0.669 61.623 62.300 -0.014 0.000 0.917 82 V CB 2.088 33.874 31.823 -0.061 0.000 1.018 82 V HN 0.491 nan 8.190 nan 0.000 0.426 83 V N 4.036 123.949 119.914 -0.003 0.000 2.448 83 V HA 0.941 5.061 4.120 -0.000 0.000 0.295 83 V C 0.120 176.212 176.094 -0.004 0.000 1.025 83 V CA -0.283 62.014 62.300 -0.004 0.000 0.859 83 V CB 1.613 33.437 31.823 0.002 0.000 0.988 83 V HN 1.041 nan 8.190 nan 0.000 0.431 84 A N 3.269 126.083 122.820 -0.009 0.000 2.498 84 A HA 1.058 5.378 4.320 -0.000 0.000 0.298 84 A C 0.116 177.696 177.584 -0.007 0.000 1.075 84 A CA -0.008 52.024 52.037 -0.009 0.000 0.714 84 A CB 1.900 20.889 19.000 -0.019 0.000 1.299 84 A HN 2.142 nan 8.150 nan 0.000 0.407 85 G N 0.159 108.957 108.800 -0.004 0.000 2.409 85 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.421 85 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.421 85 G C 0.478 175.378 174.900 -0.000 0.000 1.259 85 G CA 0.204 45.302 45.100 -0.003 0.000 1.011 85 G HN 0.940 nan 8.290 nan 0.000 0.497 86 R N -0.601 119.899 120.500 -0.001 0.000 2.127 86 R HA 0.280 4.620 4.340 -0.000 0.000 0.217 86 R C 1.470 177.771 176.300 0.001 0.000 1.074 86 R CA 1.950 58.050 56.100 0.000 0.000 0.991 86 R CB -0.118 30.182 30.300 -0.000 0.000 0.895 86 R HN 0.866 nan 8.270 nan 0.000 0.450 90 E N 1.870 122.070 120.200 -0.001 0.000 2.227 90 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 90 E C -0.257 176.342 176.600 -0.001 0.000 0.990 90 E CA -0.666 55.734 56.400 -0.000 0.000 0.856 90 E CB 2.048 31.748 29.700 0.000 0.000 1.159 90 E HN 0.788 nan 8.360 nan 0.000 0.401 91 E N 1.421 121.621 120.200 -0.001 0.000 2.324 91 E HA 0.115 4.465 4.350 -0.000 0.000 0.271 91 E C -0.487 176.112 176.600 -0.002 0.000 1.028 91 E CA -0.284 56.115 56.400 -0.002 0.000 0.890 91 E CB 0.913 30.613 29.700 -0.001 0.000 1.004 91 E HN 0.241 nan 8.360 nan 0.000 0.431 92 V N 3.653 123.566 119.914 -0.002 0.000 2.406 92 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 92 V C 0.017 176.109 176.094 -0.002 0.000 1.043 92 V CA -0.284 62.015 62.300 -0.002 0.000 0.915 92 V CB 0.956 32.778 31.823 -0.002 0.000 0.988 92 V HN 0.716 nan 8.190 nan 0.000 0.466 93 T N 3.090 117.643 114.554 -0.002 0.000 2.910 93 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 93 T C 0.085 174.784 174.700 -0.002 0.000 1.015 93 T CA -0.173 61.926 62.100 -0.002 0.000 1.094 93 T CB 1.442 70.310 68.868 -0.001 0.000 0.968 93 T HN 1.123 nan 8.240 nan 0.000 0.521 94 T N 1.142 115.694 114.554 -0.002 0.000 2.802 94 T HA 0.591 4.941 4.350 -0.000 0.000 0.311 94 T C -2.343 172.356 174.700 -0.002 0.000 1.405 94 T CA -1.011 61.088 62.100 -0.002 0.000 1.016 94 T CB 0.389 69.256 68.868 -0.002 0.000 1.352 94 T HN 0.780 nan 8.240 nan 0.000 0.498 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 95 P CB 0.000 31.699 31.700 -0.002 0.000 0.726