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 2qsq_1_B DATA FIRST_RESID 0 DATA SEQUENCE AKLTIESTPF NVAEGKEVLL LVHNLPQHLF GYSWYKGERV DGNRQIIGYV DATA SEQUENCE IGTQQATPGP AYSGREIIYP NASLLIQNII QNDAGFYTLH VIKSDLVNEE DATA SEQUENCE ATGQFRVYP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.605 177.584 0.035 0.000 1.274 0 A CA 0.000 52.053 52.037 0.026 0.000 0.836 0 A CB 0.000 19.013 19.000 0.021 0.000 0.831 1 K N 0.412 120.835 120.400 0.039 0.000 2.154 1 K HA 0.625 4.944 4.320 -0.001 0.000 0.264 1 K C -0.270 176.367 176.600 0.062 0.000 1.008 1 K CA -0.556 55.759 56.287 0.046 0.000 0.937 1 K CB 1.005 33.531 32.500 0.043 0.000 1.002 1 K HN 0.864 nan 8.250 nan 0.000 0.469 2 L N 2.626 123.885 121.223 0.060 0.000 2.559 2 L HA 0.057 4.397 4.340 -0.001 0.000 0.274 2 L C -0.682 176.241 176.870 0.088 0.000 1.205 2 L CA 1.347 56.228 54.840 0.068 0.000 0.907 2 L CB 0.176 42.263 42.059 0.046 0.000 1.153 2 L HN 0.954 nan 8.230 nan 0.000 0.490 3 T N 3.817 118.445 114.554 0.123 0.000 2.933 3 T HA 0.613 4.962 4.350 -0.001 0.000 0.305 3 T C -0.598 174.212 174.700 0.183 0.000 1.092 3 T CA -0.929 61.268 62.100 0.160 0.000 1.008 3 T CB 1.218 70.197 68.868 0.185 0.000 1.102 3 T HN 0.353 nan 8.240 nan 0.000 0.469 4 I N 2.003 122.696 120.570 0.206 0.000 2.359 4 I HA 0.487 4.656 4.170 -0.001 0.000 0.294 4 I C 0.388 176.649 176.117 0.240 0.000 0.987 4 I CA -0.733 60.707 61.300 0.234 0.000 1.225 4 I CB 1.296 39.504 38.000 0.348 0.000 1.366 4 I HN 0.907 nan 8.210 nan 0.000 0.466 5 E N 4.058 124.370 120.200 0.187 0.000 2.186 5 E HA 0.226 4.575 4.350 -0.001 0.000 0.255 5 E C -0.909 175.779 176.600 0.146 0.000 0.881 5 E CA -0.259 56.266 56.400 0.208 0.000 0.752 5 E CB 1.376 31.259 29.700 0.304 0.000 1.176 5 E HN 0.546 nan 8.360 nan 0.000 0.421 6 S N 2.801 118.619 115.700 0.196 0.000 2.516 6 S HA 0.125 4.594 4.470 -0.001 0.000 0.282 6 S C -0.288 174.366 174.600 0.090 0.000 1.286 6 S CA 0.061 58.340 58.200 0.133 0.000 1.066 6 S CB 0.294 63.648 63.200 0.258 0.000 0.884 6 S HN 0.543 nan 8.310 nan 0.000 0.491 7 T N 4.350 118.887 114.554 -0.029 0.000 2.930 7 T HA 0.573 4.922 4.350 -0.001 0.000 0.313 7 T C -2.906 171.730 174.700 -0.107 0.000 1.019 7 T CA -1.782 60.300 62.100 -0.029 0.000 1.004 7 T CB 1.645 70.501 68.868 -0.021 0.000 0.987 7 T HN 0.371 nan 8.240 nan 0.000 0.456 8 P HA 0.262 nan 4.420 nan 0.000 0.276 8 P C 0.411 177.742 177.300 0.050 0.000 1.252 8 P CA -0.837 62.272 63.100 0.014 0.000 0.802 8 P CB 1.061 32.778 31.700 0.028 0.000 1.035 9 F N 1.461 121.427 119.950 0.025 0.000 2.259 9 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 9 F C 0.311 176.189 175.800 0.131 0.000 1.088 9 F CA 0.773 58.824 58.000 0.085 0.000 1.358 9 F CB -0.012 39.037 39.000 0.081 0.000 1.040 9 F HN 0.265 nan 8.300 nan 0.000 0.505 10 N N 0.534 119.355 118.700 0.202 0.000 2.501 10 N HA 0.375 5.114 4.740 -0.001 0.000 0.245 10 N C -1.559 174.095 175.510 0.240 0.000 0.974 10 N CA -0.355 52.825 53.050 0.216 0.000 0.941 10 N CB 1.886 40.542 38.487 0.283 0.000 1.122 10 N HN -0.181 nan 8.380 nan 0.000 0.507 11 V N 1.274 121.229 119.914 0.068 0.000 2.435 11 V HA 0.645 4.764 4.120 -0.001 0.000 0.290 11 V C 0.401 176.160 176.094 -0.559 0.000 1.030 11 V CA -1.160 61.040 62.300 -0.166 0.000 0.881 11 V CB 1.402 33.045 31.823 -0.299 0.000 0.983 11 V HN 0.674 nan 8.190 nan 0.000 0.445 12 A N 3.152 125.497 122.820 -0.792 0.000 2.450 12 A HA 0.325 4.644 4.320 -0.001 0.000 0.255 12 A C 0.384 177.660 177.584 -0.515 0.000 1.096 12 A CA -0.153 51.224 52.037 -1.100 0.000 0.778 12 A CB -0.156 18.474 19.000 -0.618 0.000 1.031 12 A HN 0.949 nan 8.150 nan 0.000 0.494 13 E N 1.109 121.057 120.200 -0.419 0.000 2.708 13 E HA 0.195 4.544 4.350 -0.001 0.000 0.260 13 E C 1.447 177.946 176.600 -0.168 0.000 0.937 13 E CA 1.625 57.898 56.400 -0.212 0.000 0.953 13 E CB 0.038 29.654 29.700 -0.140 0.000 0.915 13 E HN 1.405 nan 8.360 nan 0.000 0.487 14 G N 3.315 112.037 108.800 -0.130 0.000 2.234 14 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 14 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 14 G C 0.349 175.180 174.900 -0.115 0.000 0.987 14 G CA 0.550 45.587 45.100 -0.105 0.000 0.625 14 G HN 0.439 nan 8.290 nan 0.000 0.532 15 K N 0.929 121.239 120.400 -0.150 0.000 2.760 15 K HA 0.589 4.908 4.320 -0.001 0.000 0.285 15 K C 0.782 177.281 176.600 -0.168 0.000 1.016 15 K CA 0.166 56.366 56.287 -0.146 0.000 1.087 15 K CB 0.301 32.709 32.500 -0.153 0.000 1.427 15 K HN 0.724 nan 8.250 nan 0.000 0.524 16 E N -0.714 119.379 120.200 -0.178 0.000 2.299 16 E HA 0.569 4.918 4.350 -0.001 0.000 0.265 16 E C -1.232 175.194 176.600 -0.291 0.000 0.911 16 E CA -1.040 55.234 56.400 -0.209 0.000 0.789 16 E CB 2.041 31.649 29.700 -0.153 0.000 1.246 16 E HN 0.095 nan 8.360 nan 0.000 0.427 17 V N 2.078 121.764 119.914 -0.381 0.000 2.789 17 V HA 0.496 4.615 4.120 -0.001 0.000 0.311 17 V C -1.727 174.139 176.094 -0.381 0.000 1.073 17 V CA -0.915 61.090 62.300 -0.492 0.000 0.921 17 V CB 1.889 33.125 31.823 -0.977 0.000 1.009 17 V HN 0.683 nan 8.190 nan 0.000 0.426 18 L N 6.810 127.855 121.223 -0.298 0.000 2.319 18 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 18 L C -0.973 175.762 176.870 -0.226 0.000 1.005 18 L CA -0.074 54.627 54.840 -0.231 0.000 0.828 18 L CB 1.547 43.511 42.059 -0.158 0.000 1.227 18 L HN 0.616 nan 8.230 nan 0.000 0.415 19 L N 6.152 127.213 121.223 -0.269 0.000 2.282 19 L HA 0.304 4.643 4.340 -0.001 0.000 0.287 19 L C -0.473 176.348 176.870 -0.083 0.000 1.075 19 L CA -0.706 54.020 54.840 -0.191 0.000 0.839 19 L CB 0.713 42.545 42.059 -0.379 0.000 1.219 19 L HN 0.433 nan 8.230 nan 0.000 0.434 20 L N 4.270 125.447 121.223 -0.076 0.000 2.417 20 L HA 0.286 4.625 4.340 -0.001 0.000 0.268 20 L C 0.155 176.904 176.870 -0.201 0.000 1.158 20 L CA 0.113 54.850 54.840 -0.172 0.000 0.819 20 L CB 1.601 43.512 42.059 -0.245 0.000 1.112 20 L HN 0.202 nan 8.230 nan 0.000 0.458 21 V N 3.633 123.391 119.914 -0.260 0.000 2.376 21 V HA 0.367 4.486 4.120 -0.001 0.000 0.287 21 V C -0.310 175.616 176.094 -0.280 0.000 1.015 21 V CA -0.825 61.371 62.300 -0.174 0.000 0.834 21 V CB 1.059 32.851 31.823 -0.052 0.000 1.001 21 V HN 0.596 nan 8.190 nan 0.000 0.428 22 H N 3.703 122.802 119.070 0.049 0.000 2.463 22 H HA 0.407 4.962 4.556 -0.002 0.000 0.332 22 H C 0.464 175.809 175.328 0.029 0.000 1.127 22 H CA -0.513 55.554 56.048 0.032 0.000 1.238 22 H CB 1.069 30.852 29.762 0.034 0.000 1.478 22 H HN 0.822 nan 8.280 nan 0.000 0.499 23 N N 0.734 119.521 118.700 0.145 0.000 2.780 23 N HA -0.179 4.560 4.740 -0.001 0.000 0.247 23 N C -0.608 174.938 175.510 0.060 0.000 1.076 23 N CA -0.180 52.922 53.050 0.087 0.000 0.688 23 N CB -1.179 37.358 38.487 0.082 0.000 0.957 23 N HN 0.418 nan 8.380 nan 0.000 0.551 24 L N 0.664 121.916 121.223 0.050 0.000 2.525 24 L HA 0.162 4.501 4.340 -0.001 0.000 0.278 24 L C -1.178 175.717 176.870 0.041 0.000 1.218 24 L CA -1.028 53.841 54.840 0.048 0.000 0.878 24 L CB 0.094 42.190 42.059 0.061 0.000 1.127 24 L HN 0.044 nan 8.230 nan 0.000 0.492 25 P HA 0.117 nan 4.420 nan 0.000 0.273 25 P C -1.032 176.262 177.300 -0.010 0.000 1.250 25 P CA -0.494 62.620 63.100 0.023 0.000 0.793 25 P CB 0.466 32.189 31.700 0.038 0.000 1.011 26 Q N -0.596 119.156 119.800 -0.081 0.000 2.317 26 Q HA 0.254 4.593 4.340 -0.001 0.000 0.229 26 Q C -0.576 175.298 176.000 -0.210 0.000 0.984 26 Q CA -0.537 55.104 55.803 -0.271 0.000 0.911 26 Q CB 0.148 28.561 28.738 -0.542 0.000 1.217 26 Q HN 0.501 nan 8.270 nan 0.000 0.501 27 H N -0.874 118.217 119.070 0.037 0.000 3.025 27 H HA -0.134 4.421 4.556 -0.002 0.000 0.350 27 H C -1.353 173.991 175.328 0.027 0.000 1.201 27 H CA -0.243 55.821 56.048 0.028 0.000 1.164 27 H CB -1.751 28.025 29.762 0.023 0.000 1.593 27 H HN 0.344 nan 8.280 nan 0.000 0.420 28 L N 0.999 122.273 121.223 0.086 0.000 2.342 28 L HA 0.325 4.664 4.340 -0.001 0.000 0.271 28 L C 1.005 177.880 176.870 0.009 0.000 1.008 28 L CA -0.811 54.050 54.840 0.034 0.000 0.818 28 L CB 1.001 43.052 42.059 -0.013 0.000 1.296 28 L HN 0.269 nan 8.230 nan 0.000 0.427 29 F N 0.849 120.706 119.950 -0.156 0.000 2.317 29 F HA 0.472 4.999 4.527 -0.001 0.000 0.290 29 F C 0.916 176.522 175.800 -0.325 0.000 1.075 29 F CA 0.875 58.761 58.000 -0.190 0.000 1.380 29 F CB 0.694 39.609 39.000 -0.141 0.000 1.093 29 F HN 0.476 nan 8.300 nan 0.000 0.524 30 G N -1.607 106.942 108.800 -0.417 0.000 2.325 30 G HA2 0.345 4.304 3.960 -0.001 0.000 0.295 30 G HA3 0.345 4.304 3.960 -0.001 0.000 0.295 30 G C -2.192 172.356 174.900 -0.586 0.000 1.274 30 G CA -0.570 44.068 45.100 -0.770 0.000 0.857 30 G HN 0.113 nan 8.290 nan 0.000 0.499 31 Y N -1.046 119.245 120.300 -0.014 0.000 2.571 31 Y HA 0.773 5.322 4.550 -0.002 0.000 0.341 31 Y C 0.027 175.948 175.900 0.035 0.000 1.076 31 Y CA -1.089 57.004 58.100 -0.012 0.000 1.029 31 Y CB 2.380 40.831 38.460 -0.015 0.000 1.308 31 Y HN 0.532 nan 8.280 nan 0.000 0.461 32 S N 0.532 116.350 115.700 0.197 0.000 2.538 32 S HA 0.442 4.911 4.470 -0.001 0.000 0.288 32 S C -1.736 172.844 174.600 -0.034 0.000 1.108 32 S CA -0.853 57.403 58.200 0.093 0.000 0.971 32 S CB 0.914 64.156 63.200 0.069 0.000 1.041 32 S HN 0.571 nan 8.310 nan 0.000 0.483 33 W N 2.037 123.322 121.300 -0.024 0.000 2.496 33 W HA 0.616 5.275 4.660 -0.001 0.000 0.327 33 W C -0.835 175.562 176.519 -0.203 0.000 1.086 33 W CA -0.384 56.983 57.345 0.037 0.000 1.222 33 W CB 0.780 30.320 29.460 0.134 0.000 1.304 33 W HN 0.569 nan 8.180 nan 0.000 0.547 34 Y N 1.695 122.259 120.300 0.439 0.000 2.485 34 Y HA 0.331 4.881 4.550 -0.001 0.000 0.345 34 Y C 0.079 176.096 175.900 0.195 0.000 0.998 34 Y CA -1.561 56.690 58.100 0.252 0.000 1.059 34 Y CB 1.627 40.172 38.460 0.141 0.000 1.234 34 Y HN 0.127 nan 8.280 nan 0.000 0.461 35 K N 1.624 122.129 120.400 0.175 0.000 2.322 35 K HA 0.605 4.924 4.320 -0.001 0.000 0.283 35 K C 0.226 176.807 176.600 -0.031 0.000 1.042 35 K CA 0.874 57.083 56.287 -0.131 0.000 0.958 35 K CB 0.237 32.638 32.500 -0.165 0.000 0.984 35 K HN 0.907 nan 8.250 nan 0.000 0.473 36 G N 3.175 111.927 108.800 -0.081 0.000 2.483 36 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.521 36 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.521 36 G C -0.335 174.599 174.900 0.057 0.000 1.278 36 G CA -0.202 44.911 45.100 0.021 0.000 0.965 36 G HN 0.582 nan 8.290 nan 0.000 0.504 37 E N 0.012 120.189 120.200 -0.039 0.000 2.481 37 E HA 0.210 4.560 4.350 -0.001 0.000 0.198 37 E C 1.094 177.635 176.600 -0.099 0.000 1.027 37 E CA 0.444 56.770 56.400 -0.122 0.000 0.900 37 E CB 0.363 29.869 29.700 -0.323 0.000 0.993 37 E HN 0.669 nan 8.360 nan 0.000 0.482 38 R N -0.992 119.450 120.500 -0.096 0.000 2.817 38 R HA 0.518 4.857 4.340 -0.001 0.000 0.268 38 R C -0.876 175.223 176.300 -0.334 0.000 1.027 38 R CA -0.922 55.076 56.100 -0.169 0.000 0.928 38 R CB 1.004 31.208 30.300 -0.160 0.000 1.228 38 R HN -0.202 nan 8.270 nan 0.000 0.469 39 V N 1.878 121.495 119.914 -0.495 0.000 2.446 39 V HA 0.157 4.276 4.120 -0.001 0.000 0.276 39 V C -0.489 175.212 176.094 -0.656 0.000 1.030 39 V CA 0.509 62.222 62.300 -0.977 0.000 1.033 39 V CB 0.529 31.873 31.823 -0.799 0.000 0.993 39 V HN 0.737 nan 8.190 nan 0.000 0.477 40 D N 3.828 123.829 120.400 -0.664 0.000 2.613 40 D HA 0.302 4.941 4.640 -0.001 0.000 0.230 40 D C 0.978 177.340 176.300 0.104 0.000 1.365 40 D CA 0.057 53.954 54.000 -0.171 0.000 0.976 40 D CB 1.842 42.595 40.800 -0.079 0.000 1.415 40 D HN 0.438 nan 8.370 nan 0.000 0.589 41 G N 3.113 111.987 108.800 0.124 0.000 2.475 41 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.220 41 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 41 G C 1.184 176.193 174.900 0.182 0.000 1.125 41 G CA 0.375 45.605 45.100 0.217 0.000 0.755 41 G HN 0.537 nan 8.290 nan 0.000 0.565 42 N N 0.491 119.265 118.700 0.124 0.000 2.453 42 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 42 N C 1.660 177.242 175.510 0.121 0.000 1.041 42 N CA 0.542 53.651 53.050 0.098 0.000 0.900 42 N CB -0.037 38.487 38.487 0.062 0.000 0.961 42 N HN 0.415 nan 8.380 nan 0.000 0.443 43 R N 0.283 120.896 120.500 0.188 0.000 2.577 43 R HA 0.154 4.493 4.340 -0.001 0.000 0.344 43 R C 0.162 176.607 176.300 0.241 0.000 1.037 43 R CA -0.214 56.005 56.100 0.198 0.000 1.102 43 R CB 0.538 30.944 30.300 0.176 0.000 1.313 43 R HN 0.210 nan 8.270 nan 0.000 0.561 44 Q N 1.681 121.585 119.800 0.172 0.000 2.289 44 Q HA 0.064 4.403 4.340 -0.001 0.000 0.273 44 Q C 0.655 176.655 176.000 0.000 0.000 1.029 44 Q CA 0.142 55.854 55.803 -0.153 0.000 0.896 44 Q CB 0.729 29.347 28.738 -0.201 0.000 1.182 44 Q HN 0.280 nan 8.270 nan 0.000 0.385 45 I N 4.231 124.818 120.570 0.029 0.000 2.270 45 I HA 0.089 4.258 4.170 -0.001 0.000 0.239 45 I C 0.960 177.197 176.117 0.201 0.000 1.080 45 I CA 0.673 62.071 61.300 0.162 0.000 1.383 45 I CB 0.308 38.440 38.000 0.220 0.000 1.097 45 I HN 0.593 nan 8.210 nan 0.000 0.420 46 I N -0.797 119.869 120.570 0.161 0.000 2.882 46 I HA 0.537 4.706 4.170 -0.001 0.000 0.298 46 I C -1.301 174.914 176.117 0.163 0.000 1.462 46 I CA -0.563 60.829 61.300 0.154 0.000 1.000 46 I CB 2.287 40.415 38.000 0.212 0.000 1.340 46 I HN 0.063 nan 8.210 nan 0.000 0.462 47 G N 3.343 112.228 108.800 0.142 0.000 2.672 47 G HA2 0.633 4.592 3.960 -0.001 0.000 0.292 47 G HA3 0.633 4.592 3.960 -0.001 0.000 0.292 47 G C -2.617 172.424 174.900 0.234 0.000 1.375 47 G CA -0.410 44.797 45.100 0.179 0.000 0.890 47 G HN 0.559 nan 8.290 nan 0.000 0.476 48 Y N 0.729 121.075 120.300 0.076 0.000 2.401 48 Y HA 0.541 5.091 4.550 -0.001 0.000 0.330 48 Y C -1.116 174.678 175.900 -0.177 0.000 1.071 48 Y CA -0.997 57.103 58.100 0.002 0.000 1.049 48 Y CB 2.056 40.583 38.460 0.112 0.000 1.239 48 Y HN 0.457 nan 8.280 nan 0.000 0.437 49 V N 7.921 127.269 119.914 -0.944 0.000 2.364 49 V HA 0.286 4.405 4.120 -0.001 0.000 0.272 49 V C 0.456 175.724 176.094 -1.378 0.000 1.036 49 V CA -0.676 60.976 62.300 -1.079 0.000 0.880 49 V CB 0.794 32.128 31.823 -0.815 0.000 0.991 49 V HN 0.690 nan 8.190 nan 0.000 0.460 50 I N 4.816 124.740 120.570 -1.077 0.000 2.752 50 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 50 I C 1.487 177.357 176.117 -0.413 0.000 1.197 50 I CA 1.681 62.599 61.300 -0.636 0.000 1.432 50 I CB 0.237 38.019 38.000 -0.364 0.000 1.359 50 I HN 0.954 nan 8.210 nan 0.000 0.571 51 G N 3.363 112.064 108.800 -0.165 0.000 2.175 51 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 51 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 51 G C 0.288 175.148 174.900 -0.068 0.000 0.982 51 G CA 0.222 45.278 45.100 -0.073 0.000 0.641 51 G HN 0.804 nan 8.290 nan 0.000 0.527 52 T N -2.520 111.954 114.554 -0.133 0.000 2.897 52 T HA 0.643 4.992 4.350 -0.001 0.000 0.278 52 T C 1.029 175.787 174.700 0.098 0.000 0.981 52 T CA 0.287 62.348 62.100 -0.065 0.000 0.973 52 T CB 1.588 70.354 68.868 -0.170 0.000 1.092 52 T HN 0.163 nan 8.240 nan 0.000 0.543 53 Q N 0.441 120.281 119.800 0.065 0.000 2.425 53 Q HA 0.135 4.475 4.340 -0.001 0.000 0.204 53 Q C 0.568 176.620 176.000 0.086 0.000 0.933 53 Q CA 0.153 55.999 55.803 0.071 0.000 0.939 53 Q CB 0.114 28.870 28.738 0.030 0.000 1.044 53 Q HN 0.680 nan 8.270 nan 0.000 0.513 54 Q N -0.671 119.208 119.800 0.131 0.000 2.462 54 Q HA 0.705 5.044 4.340 -0.001 0.000 0.285 54 Q C -1.596 174.528 176.000 0.206 0.000 1.035 54 Q CA -0.921 54.943 55.803 0.102 0.000 0.799 54 Q CB 1.256 30.014 28.738 0.033 0.000 1.452 54 Q HN -0.038 nan 8.270 nan 0.000 0.404 55 A N 0.849 123.748 122.820 0.131 0.000 2.294 55 A HA 0.824 5.143 4.320 -0.001 0.000 0.330 55 A C -0.220 177.385 177.584 0.034 0.000 1.133 55 A CA -0.015 52.124 52.037 0.169 0.000 0.836 55 A CB 1.114 20.155 19.000 0.069 0.000 1.190 55 A HN 0.888 nan 8.150 nan 0.000 0.492 56 T N -0.094 114.471 114.554 0.019 0.000 2.841 56 T HA 0.744 5.093 4.350 -0.001 0.000 0.283 56 T C -3.021 171.608 174.700 -0.119 0.000 1.000 56 T CA -1.949 60.116 62.100 -0.059 0.000 0.977 56 T CB 1.792 70.645 68.868 -0.024 0.000 0.979 56 T HN 0.448 nan 8.240 nan 0.000 0.446 57 P HA 0.438 nan 4.420 nan 0.000 0.278 57 P C 0.232 177.482 177.300 -0.084 0.000 1.238 57 P CA -0.036 62.863 63.100 -0.335 0.000 0.794 57 P CB 1.203 32.500 31.700 -0.671 0.000 0.955 58 G N 1.941 110.755 108.800 0.024 0.000 2.613 58 G HA2 0.424 4.384 3.960 -0.001 0.000 0.303 58 G HA3 0.424 4.384 3.960 -0.001 0.000 0.303 58 G C -1.934 173.026 174.900 0.100 0.000 1.312 58 G CA -1.609 43.523 45.100 0.053 0.000 1.036 58 G HN 0.186 nan 8.290 nan 0.000 0.513 59 P HA -0.015 nan 4.420 nan 0.000 0.219 59 P C 1.407 178.773 177.300 0.109 0.000 1.146 59 P CA 1.668 64.824 63.100 0.093 0.000 0.808 59 P CB 0.274 32.021 31.700 0.079 0.000 0.779 60 A N -2.586 120.306 122.820 0.120 0.000 2.275 60 A HA 0.026 4.346 4.320 -0.001 0.000 0.212 60 A C 0.461 178.125 177.584 0.134 0.000 1.201 60 A CA -0.344 51.759 52.037 0.110 0.000 0.843 60 A CB -1.295 17.764 19.000 0.098 0.000 0.873 60 A HN 0.095 nan 8.150 nan 0.000 0.492 61 Y N 1.591 121.913 120.300 0.037 0.000 2.610 61 Y HA 0.173 4.722 4.550 -0.002 0.000 0.332 61 Y C 1.258 177.174 175.900 0.026 0.000 1.201 61 Y CA 0.476 58.595 58.100 0.033 0.000 1.465 61 Y CB 0.817 39.293 38.460 0.026 0.000 1.283 61 Y HN 0.177 nan 8.280 nan 0.000 0.563 62 S N 2.237 117.540 115.700 -0.663 0.000 2.819 62 S HA 0.339 4.808 4.470 -0.001 0.000 0.249 62 S C 1.040 175.292 174.600 -0.580 0.000 1.030 62 S CA 0.010 57.945 58.200 -0.442 0.000 1.052 62 S CB -0.012 63.061 63.200 -0.212 0.000 1.017 62 S HN 1.667 nan 8.310 nan 0.000 0.576 63 G N 2.058 110.122 108.800 -1.227 0.000 2.176 63 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 63 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 63 G C 0.753 175.458 174.900 -0.324 0.000 0.979 63 G CA 0.306 45.057 45.100 -0.582 0.000 0.641 63 G HN 0.554 nan 8.290 nan 0.000 0.530 64 R N -0.183 120.092 120.500 -0.374 0.000 2.476 64 R HA 0.291 4.630 4.340 -0.001 0.000 0.276 64 R C -0.200 176.017 176.300 -0.139 0.000 0.941 64 R CA 0.151 56.136 56.100 -0.190 0.000 1.088 64 R CB 0.572 30.775 30.300 -0.162 0.000 1.216 64 R HN 0.432 nan 8.270 nan 0.000 0.533 65 E N 0.714 120.842 120.200 -0.121 0.000 2.183 65 E HA 0.442 4.792 4.350 -0.001 0.000 0.271 65 E C -1.089 175.539 176.600 0.047 0.000 0.919 65 E CA -0.394 55.987 56.400 -0.031 0.000 0.781 65 E CB 2.311 32.018 29.700 0.012 0.000 1.140 65 E HN -0.040 nan 8.360 nan 0.000 0.402 66 I N 2.332 122.872 120.570 -0.050 0.000 2.545 66 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 66 I C -1.052 174.992 176.117 -0.121 0.000 1.040 66 I CA -0.648 60.587 61.300 -0.108 0.000 1.068 66 I CB 1.701 39.564 38.000 -0.228 0.000 1.251 66 I HN 0.495 nan 8.210 nan 0.000 0.424 67 I N 6.265 126.783 120.570 -0.088 0.000 2.362 67 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 67 I C -0.938 175.120 176.117 -0.098 0.000 0.994 67 I CA -0.397 60.917 61.300 0.023 0.000 1.158 67 I CB 0.587 38.725 38.000 0.229 0.000 1.315 67 I HN 0.432 nan 8.210 nan 0.000 0.451 68 Y N 8.404 128.681 120.300 -0.038 0.000 2.357 68 Y HA 0.202 4.751 4.550 -0.002 0.000 0.340 68 Y C -1.484 174.386 175.900 -0.049 0.000 1.260 68 Y CA -1.144 56.910 58.100 -0.076 0.000 1.425 68 Y CB 0.006 38.433 38.460 -0.055 0.000 1.326 68 Y HN 0.507 nan 8.280 nan 0.000 0.580 69 P HA -0.162 nan 4.420 nan 0.000 0.221 69 P C 0.386 177.878 177.300 0.319 0.000 1.145 69 P CA 1.555 64.762 63.100 0.178 0.000 0.795 69 P CB 0.099 31.868 31.700 0.115 0.000 0.775 70 N N -0.792 118.017 118.700 0.181 0.000 2.314 70 N HA 0.187 4.926 4.740 -0.001 0.000 0.200 70 N C 0.785 176.223 175.510 -0.119 0.000 1.135 70 N CA 0.219 53.316 53.050 0.078 0.000 0.835 70 N CB -0.574 37.928 38.487 0.026 0.000 0.989 70 N HN 0.042 nan 8.380 nan 0.000 0.478 71 A N -1.475 121.211 122.820 -0.223 0.000 3.553 71 A HA -0.212 4.108 4.320 -0.001 0.000 0.261 71 A C 0.564 178.234 177.584 0.143 0.000 1.096 71 A CA 0.789 52.551 52.037 -0.457 0.000 1.308 71 A CB -2.621 15.736 19.000 -1.073 0.000 1.084 71 A HN 0.394 nan 8.150 nan 0.000 0.914 72 S N -0.478 115.299 115.700 0.129 0.000 2.560 72 S HA 0.442 4.911 4.470 -0.001 0.000 0.284 72 S C -0.093 174.606 174.600 0.166 0.000 1.327 72 S CA 0.489 58.775 58.200 0.144 0.000 1.055 72 S CB 1.192 64.367 63.200 -0.043 0.000 0.868 72 S HN 1.251 nan 8.310 nan 0.000 0.506 73 L N 3.886 125.024 121.223 -0.141 0.000 2.287 73 L HA 0.618 4.958 4.340 -0.001 0.000 0.287 73 L C -0.959 175.748 176.870 -0.272 0.000 1.022 73 L CA -0.589 54.012 54.840 -0.398 0.000 0.814 73 L CB 1.180 42.499 42.059 -1.233 0.000 1.217 73 L HN 0.609 nan 8.230 nan 0.000 0.420 74 L N 6.693 127.840 121.223 -0.127 0.000 2.296 74 L HA 0.638 4.977 4.340 -0.001 0.000 0.286 74 L C -1.001 175.764 176.870 -0.174 0.000 1.023 74 L CA 0.042 54.812 54.840 -0.116 0.000 0.812 74 L CB 1.032 43.113 42.059 0.037 0.000 1.223 74 L HN 0.549 nan 8.230 nan 0.000 0.421 75 I N 4.918 125.354 120.570 -0.224 0.000 2.406 75 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 75 I C -0.353 175.658 176.117 -0.177 0.000 0.999 75 I CA -0.786 60.398 61.300 -0.193 0.000 1.124 75 I CB 1.548 39.425 38.000 -0.205 0.000 1.289 75 I HN 0.527 nan 8.210 nan 0.000 0.441 76 Q N 3.619 123.338 119.800 -0.135 0.000 2.212 76 Q HA 0.326 4.665 4.340 -0.001 0.000 0.238 76 Q C -0.169 175.763 176.000 -0.112 0.000 0.955 76 Q CA -0.562 55.169 55.803 -0.119 0.000 0.906 76 Q CB 0.820 29.501 28.738 -0.094 0.000 1.215 76 Q HN 0.602 nan 8.270 nan 0.000 0.478 77 N N 0.003 118.640 118.700 -0.105 0.000 2.696 77 N HA -0.172 4.567 4.740 -0.001 0.000 0.256 77 N C -0.566 174.892 175.510 -0.086 0.000 1.031 77 N CA -0.097 52.899 53.050 -0.090 0.000 0.730 77 N CB -0.736 37.706 38.487 -0.075 0.000 0.894 77 N HN 0.420 nan 8.380 nan 0.000 0.544 78 I N 1.456 121.964 120.570 -0.104 0.000 2.752 78 I HA 0.095 4.264 4.170 -0.001 0.000 0.287 78 I C 1.199 177.281 176.117 -0.058 0.000 1.188 78 I CA 0.346 61.598 61.300 -0.080 0.000 1.427 78 I CB -0.198 37.724 38.000 -0.129 0.000 1.365 78 I HN 0.284 nan 8.210 nan 0.000 0.585 79 I N 2.500 123.059 120.570 -0.017 0.000 2.957 79 I HA 0.398 4.567 4.170 -0.001 0.000 0.310 79 I C 0.830 176.949 176.117 0.004 0.000 1.063 79 I CA -0.894 60.395 61.300 -0.018 0.000 1.033 79 I CB 1.356 39.346 38.000 -0.017 0.000 1.230 79 I HN 0.359 nan 8.210 nan 0.000 0.447 80 Q N 2.131 121.926 119.800 -0.009 0.000 2.112 80 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 80 Q C 1.557 177.554 176.000 -0.005 0.000 0.987 80 Q CA 2.319 58.120 55.803 -0.004 0.000 0.858 80 Q CB -0.304 28.430 28.738 -0.008 0.000 0.905 80 Q HN 0.762 nan 8.270 nan 0.000 0.420 81 N N 0.586 119.283 118.700 -0.005 0.000 2.430 81 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 81 N C 0.568 176.073 175.510 -0.008 0.000 1.032 81 N CA 1.173 54.215 53.050 -0.013 0.000 0.893 81 N CB -0.200 38.281 38.487 -0.009 0.000 0.957 81 N HN 0.362 nan 8.380 nan 0.000 0.442 82 D N 0.412 120.836 120.400 0.041 0.000 2.312 82 D HA -0.002 4.637 4.640 -0.001 0.000 0.211 82 D C 0.598 176.870 176.300 -0.047 0.000 0.964 82 D CA 0.234 54.306 54.000 0.121 0.000 0.877 82 D CB -0.197 40.768 40.800 0.276 0.000 0.924 82 D HN 0.174 nan 8.370 nan 0.000 0.515 83 A N 0.183 122.925 122.820 -0.130 0.000 2.520 83 A HA 0.475 4.794 4.320 -0.001 0.000 0.235 83 A C 1.149 178.481 177.584 -0.420 0.000 1.065 83 A CA 0.879 52.701 52.037 -0.357 0.000 0.764 83 A CB 0.160 19.053 19.000 -0.178 0.000 1.002 83 A HN 0.350 nan 8.150 nan 0.000 0.502 84 G N 0.136 108.581 108.800 -0.593 0.000 2.265 84 G HA2 0.241 4.200 3.960 -0.001 0.000 0.246 84 G HA3 0.241 4.200 3.960 -0.001 0.000 0.246 84 G C -0.608 173.980 174.900 -0.521 0.000 1.299 84 G CA -0.564 44.217 45.100 -0.532 0.000 1.117 84 G HN 0.818 nan 8.290 nan 0.000 0.485 85 F N 0.193 120.038 119.950 -0.175 0.000 2.379 85 F HA 0.759 5.286 4.527 -0.001 0.000 0.332 85 F C -0.065 175.635 175.800 -0.167 0.000 1.096 85 F CA -0.167 57.814 58.000 -0.032 0.000 1.105 85 F CB 1.572 40.568 39.000 -0.006 0.000 1.189 85 F HN 0.380 nan 8.300 nan 0.000 0.515 86 Y N 0.052 120.557 120.300 0.341 0.000 2.421 86 Y HA 0.439 4.988 4.550 -0.001 0.000 0.339 86 Y C -0.301 175.912 175.900 0.523 0.000 0.996 86 Y CA -1.064 57.282 58.100 0.410 0.000 1.046 86 Y CB 2.327 41.005 38.460 0.364 0.000 1.226 86 Y HN 0.390 nan 8.280 nan 0.000 0.445 87 T N 4.684 119.596 114.554 0.597 0.000 2.792 87 T HA 0.442 4.791 4.350 -0.001 0.000 0.280 87 T C -1.221 173.613 174.700 0.224 0.000 0.990 87 T CA -0.532 61.787 62.100 0.365 0.000 0.960 87 T CB 0.926 69.919 68.868 0.208 0.000 0.939 87 T HN 0.403 nan 8.240 nan 0.000 0.439 88 L N 3.855 124.956 121.223 -0.204 0.000 2.289 88 L HA 0.426 4.765 4.340 -0.001 0.000 0.285 88 L C -0.236 176.570 176.870 -0.106 0.000 1.049 88 L CA -0.311 54.149 54.840 -0.634 0.000 0.804 88 L CB 0.670 42.056 42.059 -1.121 0.000 1.195 88 L HN 0.713 nan 8.230 nan 0.000 0.428 89 H N 5.079 124.110 119.070 -0.066 0.000 2.581 89 H HA 0.437 4.992 4.556 -0.001 0.000 0.308 89 H C -1.460 173.913 175.328 0.075 0.000 1.040 89 H CA -0.888 55.199 56.048 0.065 0.000 1.231 89 H CB 1.400 31.308 29.762 0.243 0.000 1.396 89 H HN 0.497 nan 8.280 nan 0.000 0.467 90 V N 8.163 128.008 119.914 -0.114 0.000 2.364 90 V HA 0.166 4.286 4.120 -0.001 0.000 0.272 90 V C 0.418 176.382 176.094 -0.218 0.000 1.036 90 V CA -0.443 61.831 62.300 -0.043 0.000 0.880 90 V CB 0.948 32.800 31.823 0.048 0.000 0.991 90 V HN 0.637 nan 8.190 nan 0.000 0.460 91 I N 6.289 126.748 120.570 -0.186 0.000 2.307 91 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 91 I C 0.588 176.701 176.117 -0.007 0.000 1.021 91 I CA -0.303 60.910 61.300 -0.146 0.000 1.224 91 I CB 0.581 38.567 38.000 -0.022 0.000 1.376 91 I HN 0.479 nan 8.210 nan 0.000 0.470 92 K N 3.532 123.928 120.400 -0.007 0.000 2.126 92 K HA 0.260 4.579 4.320 -0.001 0.000 0.257 92 K C 0.988 177.617 176.600 0.048 0.000 1.007 92 K CA -0.352 55.958 56.287 0.038 0.000 0.928 92 K CB 1.131 33.653 32.500 0.037 0.000 1.013 92 K HN 0.480 nan 8.250 nan 0.000 0.473 93 S N 1.397 117.145 115.700 0.081 0.000 2.442 93 S HA -0.143 4.327 4.470 -0.001 0.000 0.236 93 S C 1.073 175.672 174.600 -0.002 0.000 1.007 93 S CA 1.697 59.937 58.200 0.067 0.000 0.965 93 S CB -0.223 63.031 63.200 0.090 0.000 0.773 93 S HN 0.693 nan 8.310 nan 0.000 0.504 94 D N 0.698 121.098 120.400 0.001 0.000 2.339 94 D HA 0.072 4.711 4.640 -0.001 0.000 0.217 94 D C 0.740 177.018 176.300 -0.037 0.000 1.050 94 D CA -0.038 53.949 54.000 -0.021 0.000 0.856 94 D CB -0.583 40.212 40.800 -0.008 0.000 0.922 94 D HN 0.331 nan 8.370 nan 0.000 0.518 95 L N -1.144 120.050 121.223 -0.049 0.000 4.496 95 L HA -0.179 4.160 4.340 -0.001 0.000 0.419 95 L C -0.535 176.323 176.870 -0.021 0.000 1.139 95 L CA 0.055 54.860 54.840 -0.057 0.000 0.975 95 L CB -1.681 40.325 42.059 -0.088 0.000 2.099 95 L HN 0.020 nan 8.230 nan 0.000 0.818 96 V N 1.685 121.595 119.914 -0.007 0.000 2.339 96 V HA 0.283 4.402 4.120 -0.001 0.000 0.261 96 V C 0.605 176.707 176.094 0.014 0.000 1.058 96 V CA -0.234 62.071 62.300 0.008 0.000 0.897 96 V CB 1.050 32.879 31.823 0.010 0.000 1.052 96 V HN 0.217 nan 8.190 nan 0.000 0.480 97 N N 4.219 122.934 118.700 0.026 0.000 2.477 97 N HA 0.615 5.354 4.740 -0.001 0.000 0.284 97 N C -0.379 175.161 175.510 0.050 0.000 1.182 97 N CA -0.676 52.384 53.050 0.017 0.000 0.949 97 N CB 1.943 40.446 38.487 0.028 0.000 1.204 97 N HN 0.621 nan 8.380 nan 0.000 0.526 98 E N 0.211 120.435 120.200 0.040 0.000 2.393 98 E HA 0.454 4.803 4.350 -0.001 0.000 0.273 98 E C -1.087 175.571 176.600 0.096 0.000 0.918 98 E CA -0.617 55.820 56.400 0.062 0.000 0.773 98 E CB 1.839 31.561 29.700 0.037 0.000 1.275 98 E HN 0.405 nan 8.360 nan 0.000 0.451 99 E N 0.119 120.368 120.200 0.082 0.000 2.312 99 E HA 0.757 5.106 4.350 -0.001 0.000 0.267 99 E C -1.479 175.144 176.600 0.039 0.000 0.894 99 E CA -0.855 55.587 56.400 0.071 0.000 0.773 99 E CB 2.227 31.965 29.700 0.063 0.000 1.241 99 E HN 0.480 nan 8.360 nan 0.000 0.432 100 A N 1.001 123.837 122.820 0.027 0.000 2.515 100 A HA 0.791 5.111 4.320 -0.001 0.000 0.298 100 A C -0.949 176.699 177.584 0.105 0.000 1.059 100 A CA -0.712 51.361 52.037 0.059 0.000 0.698 100 A CB 1.727 20.762 19.000 0.059 0.000 1.289 100 A HN 0.436 nan 8.150 nan 0.000 0.404 101 T N 0.734 115.383 114.554 0.159 0.000 2.841 101 T HA 0.747 5.096 4.350 -0.001 0.000 0.283 101 T C 0.277 175.180 174.700 0.337 0.000 1.000 101 T CA 0.084 62.335 62.100 0.252 0.000 0.977 101 T CB 1.805 70.771 68.868 0.164 0.000 0.979 101 T HN 1.279 nan 8.240 nan 0.000 0.446 102 G N 1.122 110.199 108.800 0.461 0.000 2.816 102 G HA2 0.784 4.743 3.960 -0.001 0.000 0.288 102 G HA3 0.784 4.743 3.960 -0.001 0.000 0.288 102 G C -1.622 173.565 174.900 0.478 0.000 1.334 102 G CA -0.885 44.483 45.100 0.447 0.000 0.978 102 G HN 0.800 nan 8.290 nan 0.000 0.493 103 Q N -1.602 118.417 119.800 0.365 0.000 2.482 103 Q HA 0.731 5.070 4.340 -0.001 0.000 0.286 103 Q C -1.713 174.297 176.000 0.017 0.000 1.007 103 Q CA -1.055 54.814 55.803 0.111 0.000 0.801 103 Q CB 2.285 30.899 28.738 -0.207 0.000 1.455 103 Q HN 0.953 nan 8.270 nan 0.000 0.398 104 F N -1.801 117.957 119.950 -0.320 0.000 2.662 104 F HA 0.779 5.306 4.527 -0.001 0.000 0.312 104 F C -1.309 174.131 175.800 -0.600 0.000 1.113 104 F CA -1.238 56.341 58.000 -0.702 0.000 0.951 104 F CB 1.711 40.446 39.000 -0.442 0.000 1.344 104 F HN 0.540 nan 8.300 nan 0.000 0.462 105 R N 1.006 121.266 120.500 -0.401 0.000 2.732 105 R HA 0.829 5.168 4.340 -0.001 0.000 0.278 105 R C -1.677 174.659 176.300 0.060 0.000 0.976 105 R CA -1.336 54.654 56.100 -0.184 0.000 0.963 105 R CB 2.561 32.766 30.300 -0.158 0.000 1.150 105 R HN 0.581 nan 8.270 nan 0.000 0.478 106 V N 2.688 122.636 119.914 0.057 0.000 2.540 106 V HA 0.390 4.509 4.120 -0.001 0.000 0.302 106 V C -1.082 175.059 176.094 0.079 0.000 1.035 106 V CA -0.902 61.427 62.300 0.048 0.000 0.873 106 V CB 1.280 33.124 31.823 0.035 0.000 0.992 106 V HN 0.714 nan 8.190 nan 0.000 0.428 107 Y N 4.626 124.929 120.300 0.005 0.000 2.468 107 Y HA 0.886 5.435 4.550 -0.002 0.000 0.342 107 Y C -2.596 173.304 175.900 -0.001 0.000 1.021 107 Y CA -3.284 54.817 58.100 0.002 0.000 1.079 107 Y CB 1.216 39.680 38.460 0.006 0.000 1.226 107 Y HN 0.447 nan 8.280 nan 0.000 0.460 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.138 63.100 0.063 0.000 0.800 108 P CB 0.000 31.744 31.700 0.074 0.000 0.726