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 1efq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQDKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.822 40.800 0.038 0.000 0.688 2 I N 1.226 121.820 120.570 0.040 0.000 2.396 2 I HA 0.276 4.447 4.170 0.002 0.000 0.289 2 I C 0.202 176.335 176.117 0.026 0.000 1.056 2 I CA -0.653 60.661 61.300 0.023 0.000 1.365 2 I CB 1.067 39.075 38.000 0.014 0.000 1.407 2 I HN 0.065 nan 8.210 nan 0.000 0.509 3 V N 8.616 128.545 119.914 0.025 0.000 2.394 3 V HA 0.436 4.557 4.120 0.002 0.000 0.282 3 V C 0.017 176.132 176.094 0.034 0.000 1.031 3 V CA -0.620 61.701 62.300 0.036 0.000 0.881 3 V CB 1.416 33.263 31.823 0.039 0.000 0.982 3 V HN 0.558 nan 8.190 nan 0.000 0.451 4 M N 5.456 125.082 119.600 0.042 0.000 2.238 4 M HA 0.470 4.951 4.480 0.002 0.000 0.350 4 M C -0.242 176.099 176.300 0.067 0.000 1.138 4 M CA -0.094 55.230 55.300 0.040 0.000 1.040 4 M CB 0.870 33.478 32.600 0.013 0.000 1.639 4 M HN 0.592 nan 8.290 nan 0.000 0.451 5 T N 3.499 118.094 114.554 0.069 0.000 2.840 5 T HA 0.479 4.830 4.350 0.002 0.000 0.287 5 T C -0.114 174.643 174.700 0.095 0.000 0.991 5 T CA -0.697 61.450 62.100 0.079 0.000 0.964 5 T CB 1.663 70.571 68.868 0.066 0.000 0.954 5 T HN 0.501 nan 8.240 nan 0.000 0.438 6 Q N 1.341 121.205 119.800 0.107 0.000 2.214 6 Q HA 0.748 5.089 4.340 0.002 0.000 0.251 6 Q C -0.509 175.560 176.000 0.114 0.000 0.936 6 Q CA -0.784 55.102 55.803 0.137 0.000 0.894 6 Q CB 1.840 30.672 28.738 0.156 0.000 1.252 6 Q HN 0.552 nan 8.270 nan 0.000 0.448 7 S N 1.436 117.212 115.700 0.127 0.000 2.572 7 S HA 0.522 4.993 4.470 0.002 0.000 0.274 7 S C -2.628 172.024 174.600 0.088 0.000 1.150 7 S CA -1.182 57.072 58.200 0.090 0.000 0.944 7 S CB 1.404 64.649 63.200 0.076 0.000 1.071 7 S HN 0.394 nan 8.310 nan 0.000 0.479 8 P HA 0.397 nan 4.420 nan 0.000 0.297 8 P C 0.445 177.775 177.300 0.051 0.000 1.307 8 P CA -0.016 63.113 63.100 0.047 0.000 0.773 8 P CB 0.442 32.160 31.700 0.031 0.000 1.265 9 D N -1.418 119.006 120.400 0.040 0.000 2.194 9 D HA 0.198 4.838 4.640 0.002 0.000 0.204 9 D C 1.228 177.546 176.300 0.029 0.000 0.964 9 D CA 1.517 55.537 54.000 0.034 0.000 0.846 9 D CB -0.141 40.677 40.800 0.030 0.000 0.962 9 D HN 0.762 nan 8.370 nan 0.000 0.490 10 S N -0.969 114.749 115.700 0.029 0.000 2.546 10 S HA 0.702 5.172 4.470 0.002 0.000 0.274 10 S C -1.133 173.482 174.600 0.023 0.000 1.121 10 S CA -0.482 57.735 58.200 0.028 0.000 0.887 10 S CB 2.050 65.264 63.200 0.023 0.000 1.094 10 S HN 0.425 nan 8.310 nan 0.000 0.474 11 L N 2.123 123.360 121.223 0.023 0.000 2.505 11 L HA 0.799 5.140 4.340 0.002 0.000 0.266 11 L C -1.094 175.782 176.870 0.010 0.000 0.954 11 L CA -0.404 54.441 54.840 0.010 0.000 0.852 11 L CB 1.416 43.473 42.059 -0.003 0.000 1.282 11 L HN 1.019 nan 8.230 nan 0.000 0.403 12 A N 5.190 128.012 122.820 0.003 0.000 2.316 12 A HA 0.752 5.073 4.320 0.002 0.000 0.324 12 A C -0.354 177.225 177.584 -0.008 0.000 1.375 12 A CA -0.188 51.850 52.037 0.003 0.000 0.882 12 A CB 0.938 19.942 19.000 0.005 0.000 1.152 12 A HN 0.774 nan 8.150 nan 0.000 0.512 13 V N 1.334 121.240 119.914 -0.015 0.000 2.732 13 V HA 0.817 4.938 4.120 0.002 0.000 0.310 13 V C 0.585 176.665 176.094 -0.023 0.000 1.053 13 V CA -0.643 61.641 62.300 -0.027 0.000 0.957 13 V CB 1.751 33.545 31.823 -0.048 0.000 1.018 13 V HN 0.748 nan 8.190 nan 0.000 0.452 14 S N 2.919 118.603 115.700 -0.026 0.000 2.584 14 S HA 0.639 5.110 4.470 0.002 0.000 0.273 14 S C -0.008 174.575 174.600 -0.028 0.000 1.311 14 S CA -0.370 57.818 58.200 -0.021 0.000 1.034 14 S CB 0.262 63.450 63.200 -0.020 0.000 0.939 14 S HN 0.665 nan 8.310 nan 0.000 0.513 15 L N 3.728 124.938 121.223 -0.021 0.000 2.593 15 L HA 0.124 4.465 4.340 0.002 0.000 0.287 15 L C 1.763 178.614 176.870 -0.032 0.000 1.243 15 L CA 1.018 55.844 54.840 -0.024 0.000 0.890 15 L CB -0.237 41.814 42.059 -0.014 0.000 1.134 15 L HN 1.133 nan 8.230 nan 0.000 0.502 16 G N 1.458 110.232 108.800 -0.042 0.000 2.234 16 G HA2 -0.210 3.751 3.960 0.002 0.000 0.260 16 G HA3 -0.210 3.751 3.960 0.002 0.000 0.260 16 G C 0.297 175.162 174.900 -0.057 0.000 0.987 16 G CA -0.072 45.000 45.100 -0.047 0.000 0.625 16 G HN 0.569 nan 8.290 nan 0.000 0.532 17 E N 0.230 120.394 120.200 -0.059 0.000 2.254 17 E HA 0.697 5.048 4.350 0.002 0.000 0.261 17 E C 0.776 177.322 176.600 -0.090 0.000 1.051 17 E CA 0.034 56.395 56.400 -0.064 0.000 0.902 17 E CB 0.562 30.232 29.700 -0.051 0.000 1.168 17 E HN 0.765 nan 8.360 nan 0.000 0.423 18 R N 0.107 120.552 120.500 -0.092 0.000 2.357 18 R HA 0.655 4.996 4.340 0.002 0.000 0.296 18 R C -0.044 176.182 176.300 -0.123 0.000 1.052 18 R CA -0.062 55.966 56.100 -0.119 0.000 0.988 18 R CB 0.462 30.699 30.300 -0.106 0.000 1.025 18 R HN 0.566 nan 8.270 nan 0.000 0.469 19 A N 1.159 123.879 122.820 -0.166 0.000 2.331 19 A HA 0.839 5.160 4.320 0.002 0.000 0.320 19 A C 0.398 177.869 177.584 -0.188 0.000 1.138 19 A CA 0.106 52.044 52.037 -0.164 0.000 0.790 19 A CB 1.178 20.064 19.000 -0.190 0.000 1.206 19 A HN 1.536 nan 8.150 nan 0.000 0.470 20 T N 1.883 116.353 114.554 -0.141 0.000 2.809 20 T HA 0.657 5.008 4.350 0.002 0.000 0.284 20 T C -0.454 174.184 174.700 -0.102 0.000 0.992 20 T CA -0.321 61.700 62.100 -0.131 0.000 0.957 20 T CB 0.127 68.946 68.868 -0.082 0.000 0.942 20 T HN 0.547 nan 8.240 nan 0.000 0.439 21 I N 3.189 123.679 120.570 -0.133 0.000 2.436 21 I HA 0.323 4.493 4.170 0.002 0.000 0.289 21 I C -0.169 176.014 176.117 0.110 0.000 1.010 21 I CA -0.909 60.370 61.300 -0.035 0.000 1.098 21 I CB 2.017 39.956 38.000 -0.102 0.000 1.266 21 I HN 0.656 nan 8.210 nan 0.000 0.434 22 N N 4.617 123.437 118.700 0.201 0.000 2.466 22 N HA 0.612 5.353 4.740 0.002 0.000 0.294 22 N C -1.364 174.369 175.510 0.372 0.000 1.129 22 N CA -0.561 52.653 53.050 0.273 0.000 0.931 22 N CB 2.444 41.023 38.487 0.152 0.000 1.193 22 N HN 0.468 nan 8.380 nan 0.000 0.500 23 c N 1.915 120.740 118.600 0.375 0.000 2.642 23 c HA 0.401 4.972 4.570 0.002 0.000 0.344 23 c C -1.306 172.923 174.090 0.231 0.000 1.110 23 c CA -0.739 55.739 56.329 0.247 0.000 1.298 23 c CB 0.805 43.348 42.510 0.055 0.000 1.827 23 c HN 0.627 nan 8.230 nan 0.000 0.467 24 K N 3.576 124.067 120.400 0.152 0.000 2.270 24 K HA 0.630 4.951 4.320 0.002 0.000 0.255 24 K C -0.273 176.392 176.600 0.108 0.000 0.936 24 K CA 0.099 56.462 56.287 0.127 0.000 0.809 24 K CB 2.111 34.655 32.500 0.073 0.000 1.131 24 K HN 0.960 nan 8.250 nan 0.000 0.427 25 S N 0.954 116.728 115.700 0.124 0.000 2.525 25 S HA 0.167 4.638 4.470 0.002 0.000 0.290 25 S C 1.075 175.693 174.600 0.030 0.000 1.152 25 S CA -0.412 57.831 58.200 0.071 0.000 1.072 25 S CB 1.419 64.672 63.200 0.088 0.000 1.027 25 S HN 0.555 nan 8.310 nan 0.000 0.500 26 S N 2.374 118.081 115.700 0.012 0.000 2.469 26 S HA -0.086 4.385 4.470 0.002 0.000 0.238 26 S C 1.193 175.782 174.600 -0.017 0.000 0.998 26 S CA 0.740 58.941 58.200 0.002 0.000 0.957 26 S CB -1.026 62.178 63.200 0.007 0.000 0.764 26 S HN 1.301 nan 8.310 nan 0.000 0.514 27 S N 0.772 116.496 115.700 0.040 0.000 1.811 27 S HA -0.241 4.230 4.470 0.002 0.000 0.234 27 S C 1.053 175.664 174.600 0.018 0.000 0.947 27 S CA 1.341 59.554 58.200 0.023 0.000 1.485 27 S CB -1.744 61.464 63.200 0.014 0.000 1.892 27 S HN 0.586 nan 8.310 nan 0.000 0.542 28 N N 0.561 119.282 118.700 0.035 0.000 2.402 28 N HA 0.264 5.005 4.740 0.002 0.000 0.174 28 N C 0.695 176.192 175.510 -0.022 0.000 1.027 28 N CA 1.094 54.145 53.050 0.002 0.000 0.891 28 N CB 0.050 38.561 38.487 0.040 0.000 1.016 28 N HN 0.468 nan 8.380 nan 0.000 0.439 29 S N -1.036 114.681 115.700 0.030 0.000 3.228 29 S HA -0.167 4.304 4.470 0.002 0.000 0.282 29 S C -0.192 174.422 174.600 0.022 0.000 1.286 29 S CA 0.759 58.975 58.200 0.027 0.000 1.066 29 S CB -1.254 61.943 63.200 -0.005 0.000 1.277 29 S HN 0.381 nan 8.310 nan 0.000 0.661 30 K N 1.589 122.005 120.400 0.027 0.000 2.138 30 K HA 0.370 4.691 4.320 0.002 0.000 0.263 30 K C -0.216 176.524 176.600 0.234 0.000 0.965 30 K CA -0.689 55.579 56.287 -0.031 0.000 0.868 30 K CB 0.575 32.777 32.500 -0.498 0.000 1.083 30 K HN 0.122 nan 8.250 nan 0.000 0.443 31 N N 2.498 121.342 118.700 0.239 0.000 2.414 31 N HA 0.089 4.830 4.740 0.002 0.000 0.256 31 N C -0.901 174.726 175.510 0.196 0.000 1.029 31 N CA -0.168 53.062 53.050 0.300 0.000 0.948 31 N CB 0.617 39.295 38.487 0.318 0.000 1.102 31 N HN 0.407 nan 8.380 nan 0.000 0.496 32 Y N 2.383 122.643 120.300 -0.067 0.000 2.724 32 Y HA 0.195 4.746 4.550 0.000 0.000 0.354 32 Y C 0.240 175.573 175.900 -0.945 0.000 1.270 32 Y CA -0.135 57.546 58.100 -0.698 0.000 1.902 32 Y CB -0.006 38.097 38.460 -0.596 0.000 1.981 32 Y HN 0.274 nan 8.280 nan 0.000 0.428 33 L N 1.569 122.481 121.223 -0.519 0.000 2.410 33 L HA 0.874 5.215 4.340 0.002 0.000 0.270 33 L C -0.927 175.831 176.870 -0.186 0.000 0.983 33 L CA -0.569 53.978 54.840 -0.489 0.000 0.822 33 L CB 1.558 43.042 42.059 -0.959 0.000 1.285 33 L HN 0.297 nan 8.230 nan 0.000 0.409 34 A N 4.165 126.891 122.820 -0.157 0.000 2.423 34 A HA 0.823 5.144 4.320 0.002 0.000 0.304 34 A C -2.133 175.313 177.584 -0.229 0.000 1.104 34 A CA -0.514 51.454 52.037 -0.115 0.000 0.757 34 A CB 1.208 20.136 19.000 -0.121 0.000 1.313 34 A HN 0.741 nan 8.150 nan 0.000 0.423 35 W N -0.132 121.091 121.300 -0.129 0.000 2.702 35 W HA 0.670 5.331 4.660 0.002 0.000 0.331 35 W C -1.256 175.166 176.519 -0.161 0.000 1.049 35 W CA -0.008 57.349 57.345 0.020 0.000 1.230 35 W CB 1.748 31.265 29.460 0.096 0.000 1.408 35 W HN 0.626 nan 8.180 nan 0.000 0.492 36 Y N 1.082 121.674 120.300 0.487 0.000 2.536 36 Y HA 0.370 4.921 4.550 0.001 0.000 0.347 36 Y C -0.166 175.892 175.900 0.264 0.000 1.000 36 Y CA -1.322 56.961 58.100 0.305 0.000 1.051 36 Y CB 2.262 40.865 38.460 0.239 0.000 1.259 36 Y HN 0.271 nan 8.280 nan 0.000 0.468 37 Q N 2.368 122.294 119.800 0.210 0.000 2.333 37 Q HA 0.300 4.641 4.340 0.002 0.000 0.268 37 Q C -1.887 174.072 176.000 -0.068 0.000 1.007 37 Q CA -0.725 54.986 55.803 -0.154 0.000 0.810 37 Q CB 1.346 29.994 28.738 -0.151 0.000 1.264 37 Q HN 0.689 nan 8.270 nan 0.000 0.452 38 D N 3.867 124.205 120.400 -0.104 0.000 2.453 38 D HA 0.256 4.897 4.640 0.002 0.000 0.238 38 D C -1.051 175.221 176.300 -0.047 0.000 1.088 38 D CA -0.319 53.674 54.000 -0.011 0.000 0.854 38 D CB 0.824 41.694 40.800 0.116 0.000 1.076 38 D HN 0.352 nan 8.370 nan 0.000 0.533 39 K N 3.974 124.351 120.400 -0.039 0.000 2.118 39 K HA 0.390 4.711 4.320 0.002 0.000 0.264 39 K C -2.153 174.442 176.600 -0.008 0.000 1.000 39 K CA -1.817 54.456 56.287 -0.023 0.000 0.929 39 K CB 0.881 33.374 32.500 -0.012 0.000 1.021 39 K HN 0.372 nan 8.250 nan 0.000 0.463 40 P HA -0.143 nan 4.420 nan 0.000 0.261 40 P C 0.644 177.942 177.300 -0.004 0.000 1.183 40 P CA 0.957 64.058 63.100 0.003 0.000 0.761 40 P CB 0.365 32.070 31.700 0.008 0.000 0.785 41 G N 2.452 111.247 108.800 -0.009 0.000 2.257 41 G HA2 -0.281 3.679 3.960 0.002 0.000 0.267 41 G HA3 -0.281 3.679 3.960 0.002 0.000 0.267 41 G C 0.181 175.069 174.900 -0.019 0.000 0.984 41 G CA 0.152 45.243 45.100 -0.014 0.000 0.626 41 G HN 0.633 nan 8.290 nan 0.000 0.540 42 Q N 0.635 120.423 119.800 -0.019 0.000 2.227 42 Q HA 0.494 4.835 4.340 0.002 0.000 0.245 42 Q C -2.391 173.589 176.000 -0.034 0.000 0.926 42 Q CA -1.886 53.903 55.803 -0.022 0.000 0.895 42 Q CB 1.225 29.953 28.738 -0.016 0.000 1.230 42 Q HN 0.199 nan 8.270 nan 0.000 0.450 43 P HA 0.141 nan 4.420 nan 0.000 0.272 43 P C -2.499 174.775 177.300 -0.043 0.000 1.230 43 P CA -1.123 61.946 63.100 -0.053 0.000 0.788 43 P CB -0.097 31.578 31.700 -0.043 0.000 0.949 44 P HA 0.209 nan 4.420 nan 0.000 0.275 44 P C -0.671 176.675 177.300 0.076 0.000 1.228 44 P CA -0.141 62.950 63.100 -0.015 0.000 0.786 44 P CB 0.554 32.174 31.700 -0.133 0.000 0.927 45 K N 2.677 123.156 120.400 0.131 0.000 2.292 45 K HA 0.367 4.688 4.320 0.002 0.000 0.257 45 K C -0.961 175.740 176.600 0.167 0.000 0.940 45 K CA -1.003 55.353 56.287 0.115 0.000 0.811 45 K CB 0.973 33.488 32.500 0.024 0.000 1.120 45 K HN 0.306 nan 8.250 nan 0.000 0.428 46 L N 5.902 127.177 121.223 0.087 0.000 2.410 46 L HA 0.118 4.459 4.340 0.002 0.000 0.273 46 L C 0.232 177.028 176.870 -0.124 0.000 1.144 46 L CA 0.530 55.256 54.840 -0.191 0.000 0.863 46 L CB 0.404 42.336 42.059 -0.212 0.000 1.140 46 L HN 0.860 nan 8.230 nan 0.000 0.463 47 L N 4.957 126.105 121.223 -0.125 0.000 2.362 47 L HA 0.330 4.671 4.340 0.002 0.000 0.204 47 L C -0.027 176.843 176.870 -0.000 0.000 1.060 47 L CA 0.256 55.055 54.840 -0.068 0.000 0.827 47 L CB 0.307 42.342 42.059 -0.040 0.000 1.027 47 L HN 0.516 nan 8.230 nan 0.000 0.474 48 I N -1.339 119.266 120.570 0.058 0.000 2.752 48 I HA 0.255 4.426 4.170 0.002 0.000 0.295 48 I C -1.219 174.966 176.117 0.113 0.000 1.219 48 I CA -0.573 60.780 61.300 0.088 0.000 1.030 48 I CB 2.329 40.422 38.000 0.157 0.000 1.259 48 I HN -0.073 nan 8.210 nan 0.000 0.423 49 Y N 1.207 121.471 120.300 -0.059 0.000 2.634 49 Y HA 0.628 5.179 4.550 0.002 0.000 0.340 49 Y C -0.540 175.357 175.900 -0.004 0.000 1.058 49 Y CA -2.361 55.635 58.100 -0.173 0.000 1.081 49 Y CB 0.473 38.665 38.460 -0.446 0.000 1.295 49 Y HN 0.683 nan 8.280 nan 0.000 0.487 50 W N 0.925 122.323 121.300 0.163 0.000 4.973 50 W HA -0.199 4.461 4.660 -0.000 0.000 0.350 50 W C 1.245 177.742 176.519 -0.036 0.000 1.280 50 W CA 1.285 58.623 57.345 -0.011 0.000 0.854 50 W CB -1.565 27.864 29.460 -0.053 0.000 2.367 50 W HN 1.328 nan 8.180 nan 0.000 1.511 51 A N -3.133 119.775 122.820 0.147 0.000 4.320 51 A HA -0.429 3.892 4.320 0.002 0.000 0.253 51 A C 1.464 179.181 177.584 0.223 0.000 0.699 51 A CA 2.469 54.604 52.037 0.162 0.000 1.188 51 A CB -1.848 17.287 19.000 0.224 0.000 1.126 51 A HN 0.765 nan 8.150 nan 0.000 0.699 52 S N -1.450 114.332 115.700 0.136 0.000 2.817 52 S HA 0.259 4.729 4.470 0.002 0.000 0.262 52 S C 0.269 174.857 174.600 -0.020 0.000 1.051 52 S CA 0.548 58.796 58.200 0.081 0.000 1.185 52 S CB 0.798 64.049 63.200 0.085 0.000 1.152 52 S HN 0.708 nan 8.310 nan 0.000 0.653 53 T N 3.277 117.745 114.554 -0.144 0.000 2.743 53 T HA 0.342 4.693 4.350 0.002 0.000 0.293 53 T C 0.094 174.568 174.700 -0.378 0.000 0.945 53 T CA -0.215 61.688 62.100 -0.328 0.000 1.030 53 T CB 0.814 69.334 68.868 -0.580 0.000 0.912 53 T HN 0.138 nan 8.240 nan 0.000 0.483 54 R N 2.375 122.778 120.500 -0.161 0.000 2.490 54 R HA 0.172 4.513 4.340 0.002 0.000 0.280 54 R C 0.625 176.937 176.300 0.020 0.000 1.077 54 R CA -0.563 55.504 56.100 -0.055 0.000 1.065 54 R CB 0.577 30.875 30.300 -0.003 0.000 1.003 54 R HN 0.550 nan 8.270 nan 0.000 0.470 55 E N 1.362 121.622 120.200 0.100 0.000 2.392 55 E HA 0.064 4.415 4.350 0.002 0.000 0.259 55 E C -0.111 176.536 176.600 0.079 0.000 1.108 55 E CA 0.088 56.592 56.400 0.172 0.000 0.916 55 E CB 0.887 30.640 29.700 0.088 0.000 0.989 55 E HN 0.749 nan 8.360 nan 0.000 0.432 56 S N 0.154 115.900 115.700 0.076 0.000 2.563 56 S HA 0.283 4.754 4.470 0.002 0.000 0.294 56 S C 1.221 175.832 174.600 0.019 0.000 1.279 56 S CA 0.660 58.886 58.200 0.044 0.000 1.069 56 S CB -0.151 63.070 63.200 0.035 0.000 0.828 56 S HN 0.641 nan 8.310 nan 0.000 0.497 57 G N 1.302 110.113 108.800 0.018 0.000 2.284 57 G HA2 -0.211 3.750 3.960 0.002 0.000 0.247 57 G HA3 -0.211 3.750 3.960 0.002 0.000 0.247 57 G C 0.362 175.265 174.900 0.004 0.000 1.012 57 G CA 0.149 45.255 45.100 0.011 0.000 0.618 57 G HN 1.531 nan 8.290 nan 0.000 0.521 58 V N 4.607 124.513 119.914 -0.014 0.000 2.485 58 V HA 0.336 4.457 4.120 0.002 0.000 0.287 58 V C -0.798 175.323 176.094 0.044 0.000 1.022 58 V CA -0.640 61.633 62.300 -0.046 0.000 1.067 58 V CB 0.757 32.511 31.823 -0.116 0.000 0.967 58 V HN 0.384 nan 8.190 nan 0.000 0.479 59 P HA 0.072 nan 4.420 nan 0.000 0.268 59 P C 0.106 177.526 177.300 0.199 0.000 1.205 59 P CA -0.211 62.986 63.100 0.163 0.000 0.771 59 P CB 0.676 32.497 31.700 0.202 0.000 0.858 60 D N 2.401 122.867 120.400 0.111 0.000 2.392 60 D HA -0.177 4.464 4.640 0.002 0.000 0.228 60 D C 1.452 177.786 176.300 0.055 0.000 1.003 60 D CA 0.670 54.720 54.000 0.083 0.000 0.917 60 D CB -0.511 40.314 40.800 0.041 0.000 0.890 60 D HN 0.493 nan 8.370 nan 0.000 0.532 61 R N -0.524 120.002 120.500 0.042 0.000 2.235 61 R HA 0.018 4.359 4.340 0.002 0.000 0.213 61 R C -0.050 176.135 176.300 -0.191 0.000 1.059 61 R CA 0.215 56.257 56.100 -0.096 0.000 0.997 61 R CB -0.592 29.609 30.300 -0.165 0.000 0.884 61 R HN 0.056 nan 8.270 nan 0.000 0.462 62 F N 2.457 122.369 119.950 -0.063 0.000 2.411 62 F HA 0.246 4.774 4.527 0.002 0.000 0.355 62 F C 0.151 175.894 175.800 -0.095 0.000 1.117 62 F CA -0.329 57.613 58.000 -0.097 0.000 1.139 62 F CB 1.523 40.486 39.000 -0.062 0.000 1.120 62 F HN 0.053 nan 8.300 nan 0.000 0.493 63 S N 1.730 117.433 115.700 0.004 0.000 2.571 63 S HA 0.840 5.311 4.470 0.002 0.000 0.284 63 S C -0.468 174.097 174.600 -0.059 0.000 1.128 63 S CA -0.934 57.259 58.200 -0.013 0.000 0.970 63 S CB 1.578 64.763 63.200 -0.026 0.000 1.039 63 S HN 0.830 nan 8.310 nan 0.000 0.485 64 G N 1.089 109.889 108.800 -0.000 0.000 2.388 64 G HA2 0.696 4.657 3.960 0.002 0.000 0.330 64 G HA3 0.696 4.657 3.960 0.002 0.000 0.330 64 G C -0.460 174.525 174.900 0.141 0.000 1.142 64 G CA -0.604 44.530 45.100 0.056 0.000 0.908 64 G HN 1.371 nan 8.290 nan 0.000 0.473 65 S N -0.240 115.588 115.700 0.214 0.000 2.671 65 S HA 0.955 5.426 4.470 0.002 0.000 0.277 65 S C -0.098 174.676 174.600 0.289 0.000 1.165 65 S CA -0.099 58.220 58.200 0.199 0.000 0.822 65 S CB 1.698 64.955 63.200 0.095 0.000 1.150 65 S HN 2.563 nan 8.310 nan 0.000 0.479 66 G N -0.277 108.624 108.800 0.168 0.000 2.515 66 G HA2 0.397 4.358 3.960 0.002 0.000 0.686 66 G HA3 0.397 4.358 3.960 0.002 0.000 0.686 66 G C -0.680 174.207 174.900 -0.023 0.000 1.274 66 G CA -0.202 44.892 45.100 -0.009 0.000 0.874 66 G HN 1.700 nan 8.290 nan 0.000 0.631 67 S N -0.674 114.838 115.700 -0.314 0.000 2.550 67 S HA 0.874 5.345 4.470 0.002 0.000 0.270 67 S C 1.066 175.485 174.600 -0.302 0.000 1.145 67 S CA 1.379 59.506 58.200 -0.122 0.000 0.852 67 S CB 1.132 64.329 63.200 -0.005 0.000 1.119 67 S HN 2.934 nan 8.310 nan 0.000 0.465 68 G N 2.705 111.476 108.800 -0.049 0.000 3.377 68 G HA2 -0.357 3.604 3.960 0.002 0.000 0.304 68 G HA3 -0.357 3.604 3.960 0.002 0.000 0.304 68 G C 0.996 175.849 174.900 -0.078 0.000 1.366 68 G CA 1.587 46.654 45.100 -0.056 0.000 1.020 68 G HN 1.879 nan 8.290 nan 0.000 0.621 69 T N -2.435 111.976 114.554 -0.239 0.000 2.959 69 T HA 0.423 4.774 4.350 0.002 0.000 0.254 69 T C 0.034 174.577 174.700 -0.261 0.000 1.003 69 T CA 1.128 63.145 62.100 -0.138 0.000 0.950 69 T CB 0.683 69.507 68.868 -0.073 0.000 1.090 69 T HN 0.424 nan 8.240 nan 0.000 0.503 70 D N 1.073 121.133 120.400 -0.568 0.000 2.408 70 D HA 0.592 5.233 4.640 0.002 0.000 0.243 70 D C -1.264 174.650 176.300 -0.643 0.000 1.075 70 D CA -0.340 53.428 54.000 -0.386 0.000 0.832 70 D CB 1.320 42.002 40.800 -0.196 0.000 1.162 70 D HN 0.245 nan 8.370 nan 0.000 0.515 71 F N 0.230 120.252 119.950 0.121 0.000 2.593 71 F HA 0.578 5.106 4.527 0.002 0.000 0.320 71 F C 0.676 176.682 175.800 0.343 0.000 1.060 71 F CA -0.768 57.364 58.000 0.220 0.000 0.940 71 F CB 2.236 41.368 39.000 0.219 0.000 1.268 71 F HN 0.047 nan 8.300 nan 0.000 0.475 72 T N 0.053 114.934 114.554 0.544 0.000 2.916 72 T HA 0.689 5.040 4.350 0.002 0.000 0.305 72 T C -1.803 172.892 174.700 -0.007 0.000 1.119 72 T CA -0.727 61.553 62.100 0.300 0.000 1.008 72 T CB 1.798 70.731 68.868 0.109 0.000 1.129 72 T HN 0.576 nan 8.240 nan 0.000 0.480 73 L N 3.026 123.958 121.223 -0.485 0.000 2.319 73 L HA 0.721 5.062 4.340 0.002 0.000 0.281 73 L C -0.055 176.531 176.870 -0.474 0.000 1.005 73 L CA -0.049 54.278 54.840 -0.856 0.000 0.828 73 L CB 1.630 42.681 42.059 -1.680 0.000 1.227 73 L HN 1.086 nan 8.230 nan 0.000 0.415 74 T N 3.501 117.858 114.554 -0.328 0.000 2.786 74 T HA 0.632 4.983 4.350 0.002 0.000 0.283 74 T C -0.405 174.110 174.700 -0.309 0.000 0.992 74 T CA -0.667 61.275 62.100 -0.264 0.000 0.954 74 T CB 0.927 69.694 68.868 -0.168 0.000 0.934 74 T HN 0.306 nan 8.240 nan 0.000 0.440 75 I N 4.013 124.353 120.570 -0.382 0.000 2.307 75 I HA 0.311 4.482 4.170 0.002 0.000 0.289 75 I C 0.908 176.811 176.117 -0.357 0.000 1.021 75 I CA -0.896 60.089 61.300 -0.526 0.000 1.224 75 I CB 0.495 38.103 38.000 -0.653 0.000 1.376 75 I HN 0.929 nan 8.210 nan 0.000 0.470 76 S N 4.727 120.246 115.700 -0.301 0.000 2.474 76 S HA 0.298 4.769 4.470 0.002 0.000 0.276 76 S C 0.411 174.895 174.600 -0.193 0.000 1.227 76 S CA -0.035 58.047 58.200 -0.197 0.000 1.050 76 S CB 0.543 63.658 63.200 -0.141 0.000 0.939 76 S HN 0.840 nan 8.310 nan 0.000 0.490 77 S N 1.352 116.962 115.700 -0.150 0.000 3.590 77 S HA -0.151 4.320 4.470 0.002 0.000 0.527 77 S C 0.065 174.578 174.600 -0.145 0.000 0.745 77 S CA 0.127 58.255 58.200 -0.121 0.000 1.392 77 S CB -2.466 60.680 63.200 -0.090 0.000 0.906 77 S HN 2.203 nan 8.310 nan 0.000 0.760 78 L N 4.601 125.740 121.223 -0.140 0.000 2.499 78 L HA 0.606 4.947 4.340 0.002 0.000 0.273 78 L C 0.875 177.704 176.870 -0.068 0.000 1.195 78 L CA 0.298 55.060 54.840 -0.130 0.000 0.882 78 L CB 0.100 42.097 42.059 -0.103 0.000 1.133 78 L HN 0.750 nan 8.230 nan 0.000 0.483 79 Q N 2.490 122.266 119.800 -0.041 0.000 2.248 79 Q HA 0.696 5.037 4.340 0.002 0.000 0.263 79 Q C 1.383 177.401 176.000 0.031 0.000 1.007 79 Q CA 0.038 55.842 55.803 0.002 0.000 0.877 79 Q CB 1.854 30.606 28.738 0.023 0.000 1.315 79 Q HN 0.936 nan 8.270 nan 0.000 0.454 80 A N 1.652 124.491 122.820 0.032 0.000 1.948 80 A HA -0.228 4.093 4.320 0.002 0.000 0.220 80 A C 1.491 179.113 177.584 0.063 0.000 1.177 80 A CA 2.087 54.148 52.037 0.041 0.000 0.636 80 A CB -0.380 18.639 19.000 0.031 0.000 0.815 80 A HN 0.774 nan 8.150 nan 0.000 0.449 81 E N -0.061 120.185 120.200 0.076 0.000 2.516 81 E HA -0.147 4.203 4.350 0.002 0.000 0.199 81 E C -0.032 176.659 176.600 0.151 0.000 1.069 81 E CA 1.060 57.517 56.400 0.096 0.000 0.876 81 E CB -0.400 29.354 29.700 0.091 0.000 0.843 81 E HN 0.525 nan 8.360 nan 0.000 0.530 82 D N 0.995 121.501 120.400 0.178 0.000 2.355 82 D HA 0.032 4.673 4.640 0.002 0.000 0.218 82 D C 0.191 176.669 176.300 0.297 0.000 1.004 82 D CA 0.099 54.276 54.000 0.296 0.000 0.880 82 D CB 0.345 41.268 40.800 0.205 0.000 0.911 82 D HN -0.002 nan 8.370 nan 0.000 0.528 83 V N 1.270 121.289 119.914 0.175 0.000 2.450 83 V HA 0.425 4.546 4.120 0.002 0.000 0.281 83 V C 0.571 176.732 176.094 0.111 0.000 1.019 83 V CA 0.215 62.602 62.300 0.145 0.000 1.062 83 V CB -0.021 31.853 31.823 0.085 0.000 0.979 83 V HN 0.255 nan 8.190 nan 0.000 0.477 84 A N 4.825 127.714 122.820 0.115 0.000 2.456 84 A HA 0.719 5.040 4.320 0.002 0.000 0.294 84 A C -1.285 176.271 177.584 -0.047 0.000 1.057 84 A CA -0.540 51.473 52.037 -0.039 0.000 0.623 84 A CB 1.040 19.903 19.000 -0.229 0.000 1.338 84 A HN 0.442 nan 8.150 nan 0.000 0.464 85 V N 0.820 120.664 119.914 -0.116 0.000 2.427 85 V HA 0.512 4.633 4.120 0.002 0.000 0.286 85 V C -1.170 174.792 176.094 -0.221 0.000 1.034 85 V CA -0.153 62.090 62.300 -0.094 0.000 0.893 85 V CB 0.835 32.612 31.823 -0.077 0.000 0.982 85 V HN 0.655 nan 8.190 nan 0.000 0.452 86 Y N 3.994 124.281 120.300 -0.021 0.000 2.360 86 Y HA 0.655 5.205 4.550 0.001 0.000 0.337 86 Y C -0.432 175.526 175.900 0.097 0.000 1.039 86 Y CA -0.537 57.665 58.100 0.170 0.000 1.109 86 Y CB 1.484 40.071 38.460 0.213 0.000 1.201 86 Y HN 0.524 nan 8.280 nan 0.000 0.458 87 Y N 1.358 121.974 120.300 0.526 0.000 2.499 87 Y HA 0.571 5.122 4.550 0.002 0.000 0.347 87 Y C -0.074 176.072 175.900 0.410 0.000 0.987 87 Y CA -1.408 56.950 58.100 0.430 0.000 1.044 87 Y CB 1.526 40.176 38.460 0.317 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 1.368 120.088 118.600 0.200 0.000 2.397 88 c HA 0.861 5.432 4.570 0.002 0.000 0.343 88 c C -0.699 173.372 174.090 -0.032 0.000 1.188 88 c CA -0.652 55.464 56.329 -0.354 0.000 1.992 88 c CB 1.308 43.184 42.510 -1.057 0.000 2.358 88 c HN 0.911 nan 8.230 nan 0.000 0.518 89 Q N 1.394 121.089 119.800 -0.176 0.000 2.340 89 Q HA 0.536 4.877 4.340 0.002 0.000 0.276 89 Q C -1.607 174.227 176.000 -0.276 0.000 1.048 89 Q CA -0.138 55.483 55.803 -0.302 0.000 0.832 89 Q CB 2.285 30.759 28.738 -0.439 0.000 1.373 89 Q HN 0.949 nan 8.270 nan 0.000 0.409 90 Q N 1.794 121.426 119.800 -0.280 0.000 2.274 90 Q HA 0.406 4.747 4.340 0.002 0.000 0.260 90 Q C -1.254 174.616 176.000 -0.216 0.000 0.974 90 Q CA -0.398 55.258 55.803 -0.244 0.000 0.876 90 Q CB 0.934 29.570 28.738 -0.170 0.000 1.297 90 Q HN 0.681 nan 8.270 nan 0.000 0.446 91 Y N 0.226 120.329 120.300 -0.328 0.000 2.696 91 Y HA 0.340 4.891 4.550 0.001 0.000 0.255 91 Y C 0.023 175.816 175.900 -0.178 0.000 1.103 91 Y CA -1.223 56.400 58.100 -0.794 0.000 1.126 91 Y CB -0.530 37.239 38.460 -1.151 0.000 1.197 91 Y HN 0.740 nan 8.280 nan 0.000 0.574 92 Y N 2.376 122.533 120.300 -0.239 0.000 2.163 92 Y HA 0.090 4.642 4.550 0.003 0.000 0.288 92 Y C 0.573 176.412 175.900 -0.102 0.000 1.136 92 Y CA 1.209 59.139 58.100 -0.283 0.000 1.147 92 Y CB 0.280 38.608 38.460 -0.220 0.000 0.987 92 Y HN 0.254 nan 8.280 nan 0.000 0.509 93 S N -1.559 114.278 115.700 0.229 0.000 2.537 93 S HA 0.400 4.871 4.470 0.002 0.000 0.270 93 S C -0.662 174.110 174.600 0.287 0.000 1.142 93 S CA -0.944 57.374 58.200 0.197 0.000 0.870 93 S CB 1.583 64.860 63.200 0.129 0.000 1.112 93 S HN 0.029 nan 8.310 nan 0.000 0.466 94 T N 3.688 118.315 114.554 0.121 0.000 2.919 94 T HA 0.475 4.826 4.350 0.002 0.000 0.302 94 T C -2.355 172.348 174.700 0.005 0.000 1.031 94 T CA -0.388 61.674 62.100 -0.063 0.000 1.127 94 T CB -0.130 68.602 68.868 -0.228 0.000 0.952 94 T HN 0.530 nan 8.240 nan 0.000 0.540 95 P HA 0.244 nan 4.420 nan 0.000 0.281 95 P C -0.736 176.630 177.300 0.108 0.000 1.252 95 P CA -0.584 62.502 63.100 -0.024 0.000 0.778 95 P CB 0.237 31.939 31.700 0.003 0.000 0.895 96 Y N 0.937 121.236 120.300 -0.001 0.000 2.497 96 Y HA 0.305 4.856 4.550 0.001 0.000 0.334 96 Y C 1.341 177.177 175.900 -0.107 0.000 1.199 96 Y CA -0.498 57.569 58.100 -0.056 0.000 1.425 96 Y CB 0.035 38.451 38.460 -0.074 0.000 1.291 96 Y HN 0.351 nan 8.280 nan 0.000 0.562 97 S N 1.977 117.656 115.700 -0.035 0.000 2.599 97 S HA 0.868 5.339 4.470 0.002 0.000 0.287 97 S C -1.239 173.213 174.600 -0.247 0.000 1.105 97 S CA -0.930 57.244 58.200 -0.042 0.000 0.899 97 S CB 1.814 65.042 63.200 0.046 0.000 1.100 97 S HN 0.273 nan 8.310 nan 0.000 0.482 98 F N 0.081 120.058 119.950 0.046 0.000 2.618 98 F HA 0.790 5.318 4.527 0.001 0.000 0.332 98 F C 1.125 176.981 175.800 0.092 0.000 1.061 98 F CA -0.494 57.539 58.000 0.056 0.000 0.974 98 F CB 1.415 40.424 39.000 0.015 0.000 1.310 98 F HN 0.954 nan 8.300 nan 0.000 0.491 99 G N -0.228 108.788 108.800 0.359 0.000 2.580 99 G HA2 0.270 4.231 3.960 0.002 0.000 0.278 99 G HA3 0.270 4.231 3.960 0.002 0.000 0.278 99 G C 0.080 175.178 174.900 0.330 0.000 1.212 99 G CA -0.450 44.804 45.100 0.256 0.000 0.939 99 G HN 0.541 nan 8.290 nan 0.000 0.513 100 Q N -0.271 119.653 119.800 0.208 0.000 2.472 100 Q HA 0.173 4.514 4.340 0.002 0.000 0.208 100 Q C 1.266 177.323 176.000 0.094 0.000 0.958 100 Q CA 0.790 56.706 55.803 0.190 0.000 0.932 100 Q CB 0.051 28.856 28.738 0.112 0.000 1.007 100 Q HN 1.136 nan 8.270 nan 0.000 0.508 101 G N 0.540 109.295 108.800 -0.075 0.000 2.699 101 G HA2 -0.161 3.800 3.960 0.002 0.000 0.686 101 G HA3 -0.161 3.800 3.960 0.002 0.000 0.686 101 G C -0.752 174.040 174.900 -0.181 0.000 1.301 101 G CA -0.478 44.296 45.100 -0.543 0.000 0.816 101 G HN 0.069 nan 8.290 nan 0.000 0.595 102 T N 1.485 115.964 114.554 -0.125 0.000 2.890 102 T HA 0.531 4.882 4.350 0.002 0.000 0.295 102 T C 0.225 174.955 174.700 0.050 0.000 0.993 102 T CA -0.569 61.543 62.100 0.021 0.000 0.979 102 T CB 1.197 70.129 68.868 0.107 0.000 0.967 102 T HN 0.834 nan 8.240 nan 0.000 0.441 103 K N 3.108 123.528 120.400 0.033 0.000 2.310 103 K HA 0.487 4.808 4.320 0.002 0.000 0.290 103 K C -0.610 176.044 176.600 0.090 0.000 1.077 103 K CA -0.782 55.539 56.287 0.057 0.000 0.922 103 K CB 0.682 33.201 32.500 0.031 0.000 1.057 103 K HN 0.264 nan 8.250 nan 0.000 0.479 104 L N 3.134 124.450 121.223 0.155 0.000 2.272 104 L HA 0.307 4.648 4.340 0.002 0.000 0.289 104 L C -0.920 176.016 176.870 0.109 0.000 1.032 104 L CA 0.133 55.055 54.840 0.136 0.000 0.810 104 L CB 0.968 43.149 42.059 0.204 0.000 1.205 104 L HN 0.736 nan 8.230 nan 0.000 0.422 105 E N 3.618 123.855 120.200 0.061 0.000 2.336 105 E HA 0.674 5.025 4.350 0.002 0.000 0.267 105 E C -0.528 176.090 176.600 0.030 0.000 0.906 105 E CA -0.853 55.575 56.400 0.047 0.000 0.781 105 E CB 1.933 31.655 29.700 0.036 0.000 1.261 105 E HN 0.553 nan 8.360 nan 0.000 0.436 106 I N 1.390 121.977 120.570 0.027 0.000 2.416 106 I HA 0.257 4.428 4.170 0.002 0.000 0.288 106 I C 0.412 176.534 176.117 0.009 0.000 1.051 106 I CA -0.118 61.191 61.300 0.015 0.000 1.375 106 I CB 0.307 38.317 38.000 0.017 0.000 1.407 106 I HN 0.508 nan 8.210 nan 0.000 0.516 107 K N 0.000 120.401 120.400 0.002 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.288 56.287 0.001 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543