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 3pyr_1_O DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.759 176.600 0.265 0.000 0.988 11 K CA 0.000 56.335 56.287 0.081 0.000 0.838 11 K CB 0.000 32.515 32.500 0.024 0.000 1.064 12 F N 1.699 121.628 119.950 -0.034 0.000 2.562 12 F HA 0.284 4.811 4.527 0.000 0.000 0.319 12 F C 0.474 176.260 175.800 -0.024 0.000 1.145 12 F CA -0.772 57.205 58.000 -0.037 0.000 0.894 12 F CB -0.526 38.449 39.000 -0.041 0.000 1.668 12 F HN 0.412 nan 8.300 nan 0.000 0.466 13 R N 0.947 121.320 120.500 -0.213 0.000 2.094 13 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 13 R C 1.809 178.088 176.300 -0.036 0.000 1.137 13 R CA 2.153 58.152 56.100 -0.167 0.000 0.943 13 R CB -0.564 29.660 30.300 -0.126 0.000 0.850 13 R HN 0.396 nan 8.270 nan 0.000 0.433 14 V N 1.396 121.315 119.914 0.008 0.000 2.282 14 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 14 V C 2.337 178.464 176.094 0.054 0.000 1.057 14 V CA 1.998 64.320 62.300 0.037 0.000 1.032 14 V CB -0.704 31.153 31.823 0.056 0.000 0.645 14 V HN 0.351 nan 8.190 nan 0.000 0.447 15 R N 0.609 121.162 120.500 0.088 0.000 2.096 15 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 15 R C 2.221 178.577 176.300 0.095 0.000 1.139 15 R CA 1.736 57.893 56.100 0.095 0.000 0.952 15 R CB -0.700 29.688 30.300 0.148 0.000 0.854 15 R HN 0.588 nan 8.270 nan 0.000 0.436 16 N N 0.934 119.708 118.700 0.122 0.000 2.166 16 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 16 N C 1.869 177.406 175.510 0.045 0.000 1.019 16 N CA 1.025 54.129 53.050 0.090 0.000 0.856 16 N CB -0.282 38.248 38.487 0.071 0.000 0.993 16 N HN 0.308 nan 8.380 nan 0.000 0.426 17 R N 1.369 121.889 120.500 0.032 0.000 2.083 17 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 17 R C 1.903 178.219 176.300 0.028 0.000 1.137 17 R CA 1.357 57.471 56.100 0.023 0.000 0.951 17 R CB -0.108 30.203 30.300 0.019 0.000 0.851 17 R HN 0.093 nan 8.270 nan 0.000 0.434 18 I N 0.871 121.461 120.570 0.034 0.000 2.546 18 I HA -0.127 4.043 4.170 -0.000 0.000 0.255 18 I C 1.914 178.047 176.117 0.027 0.000 1.163 18 I CA 1.095 62.415 61.300 0.033 0.000 1.457 18 I CB -1.124 36.897 38.000 0.034 0.000 1.092 18 I HN 0.202 nan 8.210 nan 0.000 0.434 19 K N 1.434 121.851 120.400 0.028 0.000 2.044 19 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 19 K C 2.157 178.769 176.600 0.020 0.000 1.049 19 K CA 1.550 57.851 56.287 0.024 0.000 0.927 19 K CB -0.196 32.322 32.500 0.031 0.000 0.713 19 K HN 0.346 nan 8.250 nan 0.000 0.443 20 R N 0.180 120.692 120.500 0.021 0.000 2.307 20 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 20 R C 2.005 178.315 176.300 0.016 0.000 1.000 20 R CA 0.749 56.859 56.100 0.017 0.000 1.023 20 R CB -0.052 30.258 30.300 0.015 0.000 0.908 20 R HN 0.209 nan 8.270 nan 0.000 0.473 21 T N -0.401 114.165 114.554 0.019 0.000 2.737 21 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 21 T C 1.208 175.919 174.700 0.018 0.000 1.038 21 T CA 1.419 63.531 62.100 0.020 0.000 1.144 21 T CB 0.094 68.977 68.868 0.025 0.000 0.866 21 T HN 0.579 nan 8.240 nan 0.000 0.434 22 G N -0.062 108.749 108.800 0.019 0.000 2.649 22 G HA2 0.418 4.378 3.960 -0.000 0.000 0.078 22 G HA3 0.418 4.378 3.960 -0.000 0.000 0.078 22 G C -1.312 173.599 174.900 0.017 0.000 1.110 22 G CA -0.836 44.275 45.100 0.018 0.000 1.269 22 G HN 0.208 nan 8.290 nan 0.000 0.581 23 R N -0.578 119.933 120.500 0.019 0.000 2.919 23 R HA 0.739 5.079 4.340 -0.000 0.000 0.260 23 R C -0.449 175.865 176.300 0.023 0.000 1.067 23 R CA -0.853 55.258 56.100 0.018 0.000 1.003 23 R CB 1.548 31.858 30.300 0.017 0.000 1.192 23 R HN 0.667 nan 8.270 nan 0.000 0.488 24 L N 0.851 122.086 121.223 0.021 0.000 3.468 24 L HA -0.236 4.104 4.340 -0.000 0.000 0.537 24 L C 0.181 177.069 176.870 0.030 0.000 1.321 24 L CA 0.171 55.026 54.840 0.026 0.000 0.899 24 L CB -1.416 40.662 42.059 0.032 0.000 1.635 24 L HN 0.663 nan 8.230 nan 0.000 0.856 25 R N 1.374 121.884 120.500 0.017 0.000 2.694 25 R HA 0.419 4.759 4.340 -0.000 0.000 0.268 25 R C 0.085 176.385 176.300 -0.001 0.000 1.061 25 R CA -0.396 55.706 56.100 0.003 0.000 1.133 25 R CB 0.685 30.978 30.300 -0.012 0.000 1.020 25 R HN 0.423 nan 8.270 nan 0.000 0.475 26 L N 3.503 124.704 121.223 -0.037 0.000 2.502 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.247 26 L C -0.843 175.948 176.870 -0.132 0.000 1.180 26 L CA -0.277 54.541 54.840 -0.036 0.000 0.956 26 L CB 1.309 43.398 42.059 0.050 0.000 1.282 26 L HN 0.683 nan 8.230 nan 0.000 0.470 27 S N 1.861 117.527 115.700 -0.058 0.000 2.519 27 S HA 0.079 4.549 4.470 -0.000 0.000 0.320 27 S C 0.320 174.944 174.600 0.039 0.000 1.179 27 S CA -0.237 57.941 58.200 -0.037 0.000 1.173 27 S CB 0.209 63.407 63.200 -0.002 0.000 1.224 27 S HN 0.323 nan 8.310 nan 0.000 0.542 28 V N 5.986 125.904 119.914 0.006 0.000 2.267 28 V HA 0.197 4.317 4.120 -0.000 0.000 0.254 28 V C -0.138 176.130 176.094 0.289 0.000 1.144 28 V CA -0.448 61.936 62.300 0.141 0.000 0.992 28 V CB -0.969 30.938 31.823 0.138 0.000 1.199 28 V HN 0.737 nan 8.190 nan 0.000 0.493 29 F N 6.423 126.480 119.950 0.179 0.000 2.424 29 F HA 0.672 5.199 4.527 -0.000 0.000 0.356 29 F C 0.493 176.438 175.800 0.241 0.000 1.110 29 F CA -0.847 57.302 58.000 0.248 0.000 1.161 29 F CB 0.596 39.648 39.000 0.086 0.000 1.115 29 F HN 0.533 nan 8.300 nan 0.000 0.507 30 R N 4.053 124.260 120.500 -0.488 0.000 2.589 30 R HA 0.618 4.958 4.340 -0.000 0.000 0.293 30 R C -0.777 175.144 176.300 -0.631 0.000 0.963 30 R CA -0.737 55.099 56.100 -0.440 0.000 0.905 30 R CB 1.379 31.407 30.300 -0.454 0.000 1.144 30 R HN 0.529 nan 8.270 nan 0.000 0.459 31 S N 1.766 117.345 115.700 -0.201 0.000 2.713 31 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 31 S C 0.971 175.552 174.600 -0.031 0.000 1.168 31 S CA -0.973 57.185 58.200 -0.071 0.000 0.994 31 S CB 0.395 63.696 63.200 0.169 0.000 1.054 31 S HN 0.678 nan 8.310 nan 0.000 0.555 32 L N 1.118 122.356 121.223 0.024 0.000 2.456 32 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 32 L C 2.155 179.057 176.870 0.053 0.000 1.148 32 L CA 0.924 55.779 54.840 0.025 0.000 0.825 32 L CB -0.209 41.874 42.059 0.040 0.000 0.937 32 L HN 0.566 nan 8.230 nan 0.000 0.450 33 K N -1.892 118.593 120.400 0.143 0.000 2.590 33 K HA 0.169 4.489 4.320 -0.000 0.000 0.218 33 K C 0.324 176.971 176.600 0.079 0.000 1.536 33 K CA 0.086 56.446 56.287 0.122 0.000 1.013 33 K CB 0.796 33.394 32.500 0.163 0.000 1.265 33 K HN 0.272 nan 8.250 nan 0.000 0.603 34 H N -0.559 118.510 119.070 -0.003 0.000 2.630 34 H HA 0.433 4.989 4.556 -0.000 0.000 0.343 34 H C -0.771 174.536 175.328 -0.036 0.000 1.232 34 H CA -0.947 55.083 56.048 -0.030 0.000 1.294 34 H CB 2.069 31.863 29.762 0.054 0.000 1.746 34 H HN -0.080 nan 8.280 nan 0.000 0.593 35 I N 1.631 122.218 120.570 0.028 0.000 2.594 35 I HA 0.117 4.287 4.170 -0.000 0.000 0.272 35 I C -1.741 174.413 176.117 0.062 0.000 1.225 35 I CA -0.274 61.063 61.300 0.061 0.000 1.084 35 I CB -0.299 37.689 38.000 -0.020 0.000 1.324 35 I HN 0.313 nan 8.210 nan 0.000 0.481 36 Y N 4.967 125.356 120.300 0.149 0.000 2.298 36 Y HA 0.851 5.401 4.550 -0.000 0.000 0.329 36 Y C 0.768 176.750 175.900 0.138 0.000 1.293 36 Y CA -0.625 57.569 58.100 0.157 0.000 1.388 36 Y CB 1.037 39.624 38.460 0.211 0.000 1.309 36 Y HN 0.668 nan 8.280 nan 0.000 0.544 37 A N 1.233 124.217 122.820 0.274 0.000 2.491 37 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 37 A C -1.572 176.096 177.584 0.140 0.000 1.047 37 A CA -0.901 51.247 52.037 0.186 0.000 0.735 37 A CB 1.038 20.129 19.000 0.151 0.000 1.281 37 A HN 0.647 nan 8.150 nan 0.000 0.398 38 Q N 1.412 121.276 119.800 0.107 0.000 2.375 38 Q HA 0.607 4.947 4.340 -0.000 0.000 0.271 38 Q C -0.558 175.472 176.000 0.050 0.000 1.074 38 Q CA -0.556 55.291 55.803 0.073 0.000 0.808 38 Q CB 2.353 31.124 28.738 0.054 0.000 1.327 38 Q HN 0.589 nan 8.270 nan 0.000 0.441 39 I N 3.375 123.971 120.570 0.045 0.000 2.257 39 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 39 I C -0.504 175.626 176.117 0.022 0.000 1.137 39 I CA -0.137 61.185 61.300 0.036 0.000 1.255 39 I CB -0.529 37.496 38.000 0.042 0.000 1.485 39 I HN 0.635 nan 8.210 nan 0.000 0.534 40 I N 3.638 124.216 120.570 0.012 0.000 2.352 40 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 40 I C 0.364 176.483 176.117 0.003 0.000 1.036 40 I CA -0.280 61.021 61.300 0.003 0.000 1.336 40 I CB 0.906 38.900 38.000 -0.010 0.000 1.407 40 I HN 0.346 nan 8.210 nan 0.000 0.497 41 D N 5.868 126.270 120.400 0.004 0.000 2.313 41 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 41 D C -0.277 176.023 176.300 0.000 0.000 1.142 41 D CA -0.249 53.754 54.000 0.005 0.000 0.847 41 D CB 0.782 41.587 40.800 0.008 0.000 1.082 41 D HN 0.337 nan 8.370 nan 0.000 0.480 42 D N 1.609 122.008 120.400 -0.000 0.000 2.380 42 D HA 0.126 4.766 4.640 -0.000 0.000 0.254 42 D C 0.482 176.781 176.300 -0.001 0.000 1.288 42 D CA 0.068 54.066 54.000 -0.003 0.000 1.008 42 D CB 0.250 41.049 40.800 -0.001 0.000 1.099 42 D HN 0.608 nan 8.370 nan 0.000 0.537 43 E N -0.743 119.456 120.200 -0.002 0.000 2.868 43 E HA -0.338 4.012 4.350 -0.000 0.000 0.278 43 E C 0.064 176.663 176.600 -0.003 0.000 1.009 43 E CA 1.189 57.589 56.400 -0.001 0.000 0.856 43 E CB -0.731 28.970 29.700 0.002 0.000 1.428 43 E HN 0.658 nan 8.360 nan 0.000 0.423 44 K N -3.856 116.541 120.400 -0.005 0.000 1.615 44 K HA 0.067 4.387 4.320 -0.000 0.000 0.100 44 K C 0.615 177.209 176.600 -0.010 0.000 2.253 44 K CA 0.033 56.316 56.287 -0.006 0.000 1.055 44 K CB -0.376 32.122 32.500 -0.003 0.000 2.464 44 K HN 0.639 nan 8.250 nan 0.000 0.379 45 G N 1.826 110.620 108.800 -0.011 0.000 2.502 45 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.273 45 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.273 45 G C -0.524 174.368 174.900 -0.014 0.000 1.021 45 G CA 0.122 45.212 45.100 -0.017 0.000 1.333 45 G HN 0.292 nan 8.290 nan 0.000 0.508 46 V N 1.707 121.616 119.914 -0.009 0.000 2.711 46 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 46 V C 0.520 176.613 176.094 -0.001 0.000 1.097 46 V CA -0.471 61.826 62.300 -0.006 0.000 0.906 46 V CB 2.104 33.925 31.823 -0.002 0.000 1.015 46 V HN 0.658 nan 8.190 nan 0.000 0.427 47 T N 5.279 119.833 114.554 0.000 0.000 2.904 47 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 47 T C 0.411 175.119 174.700 0.014 0.000 1.018 47 T CA -0.110 61.995 62.100 0.008 0.000 1.075 47 T CB 1.646 70.520 68.868 0.011 0.000 0.986 47 T HN 0.339 nan 8.240 nan 0.000 0.523 48 L N 1.855 123.090 121.223 0.020 0.000 3.211 48 L HA 0.354 4.694 4.340 -0.000 0.000 0.175 48 L C 0.487 177.374 176.870 0.027 0.000 1.378 48 L CA 0.304 55.157 54.840 0.021 0.000 0.987 48 L CB -0.505 41.568 42.059 0.022 0.000 1.457 48 L HN 0.357 nan 8.230 nan 0.000 0.628 49 V N 1.468 121.402 119.914 0.033 0.000 2.372 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.261 49 V C 0.005 176.128 176.094 0.049 0.000 1.055 49 V CA -0.229 62.094 62.300 0.038 0.000 0.930 49 V CB 0.265 32.111 31.823 0.039 0.000 1.031 49 V HN 0.494 nan 8.190 nan 0.000 0.479 50 S N 3.613 119.344 115.700 0.051 0.000 2.497 50 S HA 0.572 5.042 4.470 -0.000 0.000 0.176 50 S C 0.280 174.924 174.600 0.073 0.000 1.445 50 S CA -0.282 57.959 58.200 0.069 0.000 1.092 50 S CB 0.910 64.151 63.200 0.067 0.000 1.216 50 S HN 0.881 nan 8.310 nan 0.000 0.486 51 A N 2.461 125.322 122.820 0.068 0.000 2.666 51 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 51 A C 0.761 178.375 177.584 0.050 0.000 1.470 51 A CA -0.491 51.576 52.037 0.050 0.000 1.159 51 A CB -0.452 18.573 19.000 0.040 0.000 1.116 51 A HN 0.632 nan 8.150 nan 0.000 0.548 52 S N 1.036 116.757 115.700 0.036 0.000 2.617 52 S HA 0.340 4.810 4.470 -0.000 0.000 0.255 52 S C 1.343 175.862 174.600 -0.134 0.000 1.318 52 S CA 0.117 58.289 58.200 -0.046 0.000 0.978 52 S CB 1.188 64.365 63.200 -0.039 0.000 0.961 52 S HN 0.874 nan 8.310 nan 0.000 0.582 53 S N -0.922 114.600 115.700 -0.296 0.000 3.152 53 S HA 0.271 4.741 4.470 -0.000 0.000 0.173 53 S C 1.548 176.005 174.600 -0.238 0.000 0.751 53 S CA -0.362 57.701 58.200 -0.228 0.000 0.933 53 S CB -0.825 62.243 63.200 -0.221 0.000 0.877 53 S HN 0.443 nan 8.310 nan 0.000 0.766 54 L N 2.105 123.132 121.223 -0.327 0.000 2.079 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 54 L C 2.096 178.860 176.870 -0.177 0.000 1.081 54 L CA 1.884 56.496 54.840 -0.379 0.000 0.752 54 L CB -1.734 39.712 42.059 -1.022 0.000 0.896 54 L HN 0.592 nan 8.230 nan 0.000 0.433 55 A N -1.400 121.370 122.820 -0.084 0.000 2.648 55 A HA 0.219 4.539 4.320 -0.000 0.000 0.269 55 A C 1.389 178.962 177.584 -0.019 0.000 1.392 55 A CA 0.200 52.254 52.037 0.028 0.000 1.019 55 A CB -0.277 18.820 19.000 0.161 0.000 1.009 55 A HN 0.339 nan 8.150 nan 0.000 0.565 56 L N -2.195 118.994 121.223 -0.057 0.000 2.769 56 L HA 0.485 4.825 4.340 -0.000 0.000 0.175 56 L C 1.166 178.018 176.870 -0.030 0.000 1.099 56 L CA 1.550 56.368 54.840 -0.035 0.000 0.876 56 L CB 0.205 42.234 42.059 -0.050 0.000 1.498 56 L HN 0.255 nan 8.230 nan 0.000 0.499 57 K N -1.960 118.411 120.400 -0.049 0.000 2.469 57 K HA 0.111 4.431 4.320 -0.000 0.000 0.143 57 K C -0.411 176.157 176.600 -0.052 0.000 2.062 57 K CA -0.105 56.158 56.287 -0.040 0.000 1.292 57 K CB 0.017 32.501 32.500 -0.027 0.000 2.267 57 K HN 0.094 nan 8.250 nan 0.000 0.535 58 L N 4.039 125.222 121.223 -0.067 0.000 2.483 58 L HA 0.039 4.379 4.340 -0.000 0.000 0.277 58 L C 1.191 178.013 176.870 -0.080 0.000 1.248 58 L CA 0.679 55.477 54.840 -0.070 0.000 0.825 58 L CB 0.334 42.346 42.059 -0.078 0.000 1.096 58 L HN 0.283 nan 8.230 nan 0.000 0.512 59 K N 0.936 121.295 120.400 -0.069 0.000 2.592 59 K HA 0.366 4.686 4.320 -0.000 0.000 0.241 59 K C 0.330 176.878 176.600 -0.086 0.000 1.108 59 K CA 0.248 56.495 56.287 -0.067 0.000 1.213 59 K CB -0.524 31.945 32.500 -0.052 0.000 1.607 59 K HN 0.639 nan 8.250 nan 0.000 0.509 60 G N 0.344 109.099 108.800 -0.075 0.000 3.025 60 G HA2 0.252 4.212 3.960 -0.000 0.000 0.305 60 G HA3 0.252 4.212 3.960 -0.000 0.000 0.305 60 G C -1.416 173.443 174.900 -0.068 0.000 1.568 60 G CA -0.553 44.497 45.100 -0.082 0.000 0.916 60 G HN 0.656 nan 8.290 nan 0.000 0.502 61 N N 2.365 121.021 118.700 -0.074 0.000 2.861 61 N HA -0.004 4.736 4.740 -0.000 0.000 0.203 61 N C 1.607 177.075 175.510 -0.070 0.000 1.339 61 N CA -0.164 52.848 53.050 -0.063 0.000 1.208 61 N CB 0.061 38.515 38.487 -0.054 0.000 1.579 61 N HN 0.470 nan 8.380 nan 0.000 0.583 62 K N -1.509 118.844 120.400 -0.078 0.000 2.384 62 K HA -0.399 3.921 4.320 -0.000 0.000 0.197 62 K C 1.457 178.008 176.600 -0.082 0.000 0.769 62 K CA 2.991 59.229 56.287 -0.082 0.000 1.051 62 K CB -1.929 30.525 32.500 -0.076 0.000 1.156 62 K HN 0.460 nan 8.250 nan 0.000 0.594 63 T N -0.266 114.239 114.554 -0.082 0.000 2.595 63 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 63 T C 1.864 176.519 174.700 -0.075 0.000 1.058 63 T CA 1.716 63.763 62.100 -0.089 0.000 1.166 63 T CB -0.479 68.332 68.868 -0.094 0.000 0.863 63 T HN 0.351 nan 8.240 nan 0.000 0.415 64 E N 0.841 121.002 120.200 -0.066 0.000 2.204 64 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 64 E C 2.275 178.842 176.600 -0.054 0.000 0.990 64 E CA 0.458 56.824 56.400 -0.056 0.000 0.821 64 E CB -0.686 28.985 29.700 -0.049 0.000 0.750 64 E HN 0.403 nan 8.360 nan 0.000 0.477 65 V N 0.560 120.437 119.914 -0.062 0.000 2.427 65 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 65 V C 2.170 178.230 176.094 -0.057 0.000 1.051 65 V CA 1.649 63.910 62.300 -0.065 0.000 1.048 65 V CB -0.735 31.038 31.823 -0.084 0.000 0.666 65 V HN 0.346 nan 8.190 nan 0.000 0.456 66 A N 0.546 123.331 122.820 -0.058 0.000 1.902 66 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 66 A C 2.358 179.924 177.584 -0.030 0.000 1.181 66 A CA 1.847 53.857 52.037 -0.044 0.000 0.623 66 A CB -0.460 18.506 19.000 -0.057 0.000 0.818 66 A HN 0.551 nan 8.150 nan 0.000 0.443 67 R N -0.441 120.036 120.500 -0.038 0.000 2.083 67 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 67 R C 2.443 178.732 176.300 -0.018 0.000 1.137 67 R CA 1.803 57.885 56.100 -0.029 0.000 0.951 67 R CB -0.461 29.817 30.300 -0.036 0.000 0.851 67 R HN 0.683 nan 8.270 nan 0.000 0.434 68 Q N 0.308 120.094 119.800 -0.024 0.000 2.079 68 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 68 Q C 2.326 178.319 176.000 -0.012 0.000 0.974 68 Q CA 1.379 57.170 55.803 -0.019 0.000 0.840 68 Q CB -0.179 28.544 28.738 -0.026 0.000 0.898 68 Q HN 0.213 nan 8.270 nan 0.000 0.430 69 V N 0.747 120.652 119.914 -0.015 0.000 2.490 69 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 69 V C 1.888 177.993 176.094 0.017 0.000 1.061 69 V CA 2.265 64.562 62.300 -0.005 0.000 1.064 69 V CB -0.756 31.058 31.823 -0.014 0.000 0.670 69 V HN 0.483 nan 8.190 nan 0.000 0.461 70 G N -0.017 108.795 108.800 0.021 0.000 2.421 70 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 70 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 70 G C 1.655 176.572 174.900 0.029 0.000 1.171 70 G CA 0.761 45.883 45.100 0.037 0.000 0.775 70 G HN 0.534 nan 8.290 nan 0.000 0.543 71 R N 0.608 121.117 120.500 0.015 0.000 2.193 71 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 71 R C 2.880 179.188 176.300 0.013 0.000 1.110 71 R CA 0.821 56.928 56.100 0.012 0.000 0.988 71 R CB -0.259 30.043 30.300 0.003 0.000 0.871 71 R HN 0.367 nan 8.270 nan 0.000 0.458 72 A N 1.476 124.304 122.820 0.013 0.000 1.873 72 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 72 A C 2.161 179.759 177.584 0.023 0.000 1.186 72 A CA 0.976 53.022 52.037 0.014 0.000 0.616 72 A CB -0.466 18.540 19.000 0.010 0.000 0.823 72 A HN 0.155 nan 8.150 nan 0.000 0.442 73 L N -0.549 120.694 121.223 0.033 0.000 2.012 73 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 73 L C 3.127 180.019 176.870 0.036 0.000 1.073 73 L CA 1.195 56.060 54.840 0.042 0.000 0.748 73 L CB -0.651 41.443 42.059 0.059 0.000 0.891 73 L HN 0.448 nan 8.230 nan 0.000 0.431 74 A N 0.054 122.893 122.820 0.033 0.000 1.873 74 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 74 A C 2.184 179.781 177.584 0.022 0.000 1.193 74 A CA 2.092 54.145 52.037 0.028 0.000 0.629 74 A CB -0.582 18.432 19.000 0.023 0.000 0.826 74 A HN 0.504 nan 8.150 nan 0.000 0.447 75 E N -0.245 119.966 120.200 0.018 0.000 2.077 75 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 75 E C 2.066 178.676 176.600 0.016 0.000 0.989 75 E CA 1.479 57.888 56.400 0.015 0.000 0.800 75 E CB -0.197 29.510 29.700 0.011 0.000 0.746 75 E HN 0.651 nan 8.360 nan 0.000 0.452 76 K N 0.542 120.954 120.400 0.019 0.000 2.155 76 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 76 K C 2.095 178.708 176.600 0.022 0.000 1.052 76 K CA 0.911 57.210 56.287 0.020 0.000 0.948 76 K CB 0.010 32.523 32.500 0.023 0.000 0.728 76 K HN 0.030 nan 8.250 nan 0.000 0.448 77 A N 1.703 124.538 122.820 0.025 0.000 1.843 77 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 77 A C 2.076 179.673 177.584 0.022 0.000 1.202 77 A CA 0.874 52.927 52.037 0.027 0.000 0.607 77 A CB -0.691 18.329 19.000 0.033 0.000 0.847 77 A HN 0.131 nan 8.150 nan 0.000 0.445 78 L N -0.348 120.887 121.223 0.020 0.000 2.349 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 78 L C 2.834 179.713 176.870 0.014 0.000 1.130 78 L CA 0.740 55.590 54.840 0.017 0.000 0.791 78 L CB -0.526 41.542 42.059 0.015 0.000 0.918 78 L HN 0.480 nan 8.230 nan 0.000 0.444 79 A N -0.027 122.802 122.820 0.015 0.000 1.930 79 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 79 A C 2.063 179.655 177.584 0.013 0.000 1.176 79 A CA 0.875 52.920 52.037 0.013 0.000 0.632 79 A CB -0.298 18.709 19.000 0.012 0.000 0.819 79 A HN 0.392 nan 8.150 nan 0.000 0.445 80 L N -0.887 120.344 121.223 0.015 0.000 2.591 80 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 80 L C 1.406 178.285 176.870 0.014 0.000 1.133 80 L CA 0.459 55.308 54.840 0.014 0.000 0.880 80 L CB -0.212 41.857 42.059 0.016 0.000 1.033 80 L HN 0.562 nan 8.230 nan 0.000 0.450 81 G N 1.023 109.831 108.800 0.014 0.000 2.212 81 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 81 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 81 G C 0.036 174.945 174.900 0.016 0.000 1.062 81 G CA -0.238 44.871 45.100 0.014 0.000 0.815 81 G HN 0.136 nan 8.290 nan 0.000 0.497 82 I N -0.878 119.704 120.570 0.019 0.000 2.676 82 I HA 0.634 4.804 4.170 -0.000 0.000 0.309 82 I C 1.009 177.141 176.117 0.024 0.000 0.990 82 I CA -0.593 60.720 61.300 0.023 0.000 1.168 82 I CB 1.615 39.631 38.000 0.026 0.000 1.343 82 I HN 0.203 nan 8.210 nan 0.000 0.482 83 K N 1.368 121.784 120.400 0.027 0.000 2.504 83 K HA 0.014 4.334 4.320 -0.000 0.000 0.189 83 K C 0.052 176.672 176.600 0.033 0.000 1.803 83 K CA -0.119 56.185 56.287 0.028 0.000 1.040 83 K CB 0.558 33.071 32.500 0.022 0.000 1.587 83 K HN 0.525 nan 8.250 nan 0.000 0.584 84 Q N 2.189 122.009 119.800 0.034 0.000 2.301 84 Q HA 0.064 4.404 4.340 -0.000 0.000 0.262 84 Q C -0.222 175.810 176.000 0.054 0.000 1.168 84 Q CA 0.337 56.162 55.803 0.038 0.000 0.908 84 Q CB 0.694 29.453 28.738 0.034 0.000 1.348 84 Q HN 0.071 nan 8.270 nan 0.000 0.441 85 V N 3.852 123.802 119.914 0.059 0.000 3.070 85 V HA 0.106 4.226 4.120 -0.000 0.000 0.359 85 V C 0.743 176.908 176.094 0.120 0.000 1.438 85 V CA 0.425 62.776 62.300 0.087 0.000 1.571 85 V CB -1.493 30.371 31.823 0.067 0.000 1.246 85 V HN 0.790 nan 8.190 nan 0.000 0.463 86 A N 1.257 124.138 122.820 0.102 0.000 2.993 86 A HA 0.277 4.597 4.320 -0.000 0.000 0.281 86 A C -0.025 177.642 177.584 0.139 0.000 1.847 86 A CA -0.180 51.919 52.037 0.103 0.000 1.470 86 A CB -0.806 18.230 19.000 0.060 0.000 1.028 86 A HN 0.502 nan 8.150 nan 0.000 0.604 87 F N 1.780 121.752 119.950 0.037 0.000 2.450 87 F HA 0.320 4.847 4.527 -0.000 0.000 0.339 87 F C 0.378 176.216 175.800 0.063 0.000 1.146 87 F CA -0.045 57.987 58.000 0.054 0.000 1.267 87 F CB 0.784 39.816 39.000 0.053 0.000 1.178 87 F HN 0.455 nan 8.300 nan 0.000 0.585 88 D N 4.901 124.688 120.400 -1.022 0.000 2.408 88 D HA 0.205 4.845 4.640 -0.000 0.000 0.261 88 D C 0.934 176.716 176.300 -0.863 0.000 1.190 88 D CA -0.308 53.307 54.000 -0.640 0.000 0.910 88 D CB 0.618 41.221 40.800 -0.329 0.000 1.097 88 D HN 0.690 nan 8.370 nan 0.000 0.522 89 R N 1.983 122.273 120.500 -0.350 0.000 2.154 89 R HA -0.081 4.259 4.340 -0.000 0.000 0.248 89 R C 1.072 177.441 176.300 0.116 0.000 1.155 89 R CA 1.033 57.230 56.100 0.161 0.000 0.979 89 R CB -0.295 30.188 30.300 0.305 0.000 0.869 89 R HN 0.635 nan 8.270 nan 0.000 0.452 90 G N 1.582 110.377 108.800 -0.008 0.000 2.622 90 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.173 90 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.173 90 G C -1.752 173.029 174.900 -0.200 0.000 0.190 90 G CA -0.514 44.567 45.100 -0.031 0.000 1.082 90 G HN 0.163 nan 8.290 nan 0.000 0.505 91 P HA -0.203 nan 4.420 nan 0.000 0.025 91 P C -0.262 176.828 177.300 -0.349 0.000 0.744 91 P CA 1.513 64.449 63.100 -0.274 0.000 1.027 91 P CB -0.969 30.533 31.700 -0.330 0.000 1.889 92 Y N -1.803 118.558 120.300 0.103 0.000 2.442 92 Y HA 0.366 4.916 4.550 -0.000 0.000 0.344 92 Y C 0.931 176.922 175.900 0.152 0.000 0.976 92 Y CA -1.779 56.386 58.100 0.109 0.000 1.040 92 Y CB 1.589 40.111 38.460 0.103 0.000 1.228 92 Y HN -0.412 nan 8.280 nan 0.000 0.451 93 K N 2.944 123.528 120.400 0.306 0.000 2.412 93 K HA 0.025 4.345 4.320 -0.000 0.000 0.284 93 K C -1.073 175.701 176.600 0.291 0.000 1.046 93 K CA -0.081 56.357 56.287 0.251 0.000 0.999 93 K CB -0.019 32.584 32.500 0.172 0.000 0.941 93 K HN 0.607 nan 8.250 nan 0.000 0.474 94 Y N 5.371 125.781 120.300 0.184 0.000 2.650 94 Y HA 0.069 4.619 4.550 -0.000 0.000 0.342 94 Y C 0.336 176.335 175.900 0.166 0.000 1.110 94 Y CA 1.197 59.384 58.100 0.145 0.000 1.438 94 Y CB 0.194 38.705 38.460 0.086 0.000 1.181 94 Y HN 1.016 nan 8.280 nan 0.000 0.526 95 H N 2.274 121.121 119.070 -0.372 0.000 2.122 95 H HA 0.211 4.767 4.556 -0.000 0.000 0.141 95 H C 0.769 175.928 175.328 -0.281 0.000 0.900 95 H CA 0.571 56.439 56.048 -0.300 0.000 0.616 95 H CB -0.081 29.628 29.762 -0.088 0.000 0.582 95 H HN 0.659 nan 8.280 nan 0.000 0.369 96 G N 0.522 109.041 108.800 -0.468 0.000 2.667 96 G HA2 0.180 4.140 3.960 -0.000 0.000 0.209 96 G HA3 0.180 4.140 3.960 -0.000 0.000 0.209 96 G C 0.854 175.582 174.900 -0.286 0.000 1.963 96 G CA 0.025 44.842 45.100 -0.471 0.000 0.728 96 G HN 0.144 nan 8.290 nan 0.000 0.807 97 R N 0.385 120.765 120.500 -0.199 0.000 2.070 97 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 97 R C 2.720 178.946 176.300 -0.123 0.000 1.138 97 R CA 2.128 58.135 56.100 -0.156 0.000 0.936 97 R CB -1.091 29.113 30.300 -0.159 0.000 0.839 97 R HN 0.358 nan 8.270 nan 0.000 0.429 98 V N 0.420 120.273 119.914 -0.101 0.000 2.380 98 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 98 V C 2.381 178.470 176.094 -0.009 0.000 1.063 98 V CA 2.152 64.472 62.300 0.033 0.000 1.055 98 V CB -0.777 31.139 31.823 0.155 0.000 0.657 98 V HN 0.293 nan 8.190 nan 0.000 0.455 99 K N 1.419 121.684 120.400 -0.226 0.000 2.020 99 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 99 K C 2.260 178.731 176.600 -0.215 0.000 1.050 99 K CA 2.057 58.061 56.287 -0.472 0.000 0.929 99 K CB -0.650 31.410 32.500 -0.734 0.000 0.714 99 K HN 0.530 nan 8.250 nan 0.000 0.443 100 A N 1.592 124.311 122.820 -0.168 0.000 1.940 100 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 100 A C 2.044 179.606 177.584 -0.037 0.000 1.176 100 A CA 1.110 53.088 52.037 -0.097 0.000 0.631 100 A CB -0.553 18.389 19.000 -0.096 0.000 0.814 100 A HN 0.318 nan 8.150 nan 0.000 0.446 101 L N -0.515 120.708 121.223 -0.001 0.000 1.934 101 L HA -0.282 4.058 4.340 -0.000 0.000 0.227 101 L C 3.006 179.919 176.870 0.071 0.000 1.084 101 L CA 2.577 57.458 54.840 0.068 0.000 0.790 101 L CB -1.653 40.507 42.059 0.170 0.000 0.896 101 L HN 0.457 nan 8.230 nan 0.000 0.437 102 A N -1.182 121.677 122.820 0.065 0.000 2.070 102 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 102 A C 2.220 179.798 177.584 -0.010 0.000 1.159 102 A CA 1.551 53.590 52.037 0.004 0.000 0.656 102 A CB -0.499 18.349 19.000 -0.255 0.000 0.800 102 A HN 0.585 nan 8.150 nan 0.000 0.453 103 E N -0.474 119.721 120.200 -0.008 0.000 2.023 103 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 103 E C 2.107 178.704 176.600 -0.003 0.000 1.003 103 E CA 1.234 57.631 56.400 -0.005 0.000 0.809 103 E CB -0.397 29.285 29.700 -0.030 0.000 0.755 103 E HN 0.510 nan 8.360 nan 0.000 0.449 104 G N 0.248 109.045 108.800 -0.004 0.000 2.403 104 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 104 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 104 G C 1.630 176.537 174.900 0.012 0.000 1.154 104 G CA 0.776 45.876 45.100 -0.000 0.000 0.784 104 G HN 0.408 nan 8.290 nan 0.000 0.538 105 A N 0.715 123.550 122.820 0.025 0.000 1.940 105 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 105 A C 2.419 180.021 177.584 0.031 0.000 1.176 105 A CA 1.668 53.728 52.037 0.039 0.000 0.631 105 A CB -0.288 18.754 19.000 0.069 0.000 0.814 105 A HN 0.360 nan 8.150 nan 0.000 0.446 106 R N -0.887 119.626 120.500 0.021 0.000 2.254 106 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 106 R C 1.160 177.465 176.300 0.008 0.000 0.957 106 R CA 0.433 56.541 56.100 0.013 0.000 1.024 106 R CB 0.102 30.403 30.300 0.002 0.000 0.952 106 R HN 0.335 nan 8.270 nan 0.000 0.484 107 E N 0.260 120.464 120.200 0.006 0.000 2.511 107 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 107 E C 0.625 177.228 176.600 0.005 0.000 1.066 107 E CA 0.420 56.822 56.400 0.003 0.000 0.871 107 E CB 0.567 30.266 29.700 -0.001 0.000 0.863 107 E HN 0.365 nan 8.360 nan 0.000 0.520 108 G N 0.000 108.805 108.800 0.009 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.105 45.100 0.009 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925