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 3pyo_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 0.000 176.757 176.600 0.261 0.000 0.988 11 K CA 0.000 56.334 56.287 0.078 0.000 0.838 11 K CB 0.000 32.514 32.500 0.023 0.000 1.064 12 F N 1.689 121.619 119.950 -0.034 0.000 2.562 12 F HA 0.285 4.812 4.527 0.000 0.000 0.319 12 F C 0.468 176.253 175.800 -0.024 0.000 1.145 12 F CA -0.769 57.209 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 0.414 nan 8.300 nan 0.000 0.466 13 R N 0.943 121.317 120.500 -0.209 0.000 2.094 13 R HA -0.113 4.227 4.340 0.000 0.000 0.239 13 R C 1.808 178.087 176.300 -0.034 0.000 1.137 13 R CA 2.143 58.144 56.100 -0.165 0.000 0.943 13 R CB -0.552 29.673 30.300 -0.125 0.000 0.850 13 R HN 0.397 nan 8.270 nan 0.000 0.433 14 V N 1.390 121.309 119.914 0.008 0.000 2.282 14 V HA -0.303 3.817 4.120 0.000 0.000 0.249 14 V C 2.333 178.459 176.094 0.054 0.000 1.057 14 V CA 1.989 64.311 62.300 0.037 0.000 1.032 14 V CB -0.702 31.155 31.823 0.056 0.000 0.645 14 V HN 0.349 nan 8.190 nan 0.000 0.447 15 R N 0.620 121.173 120.500 0.088 0.000 2.096 15 R HA -0.170 4.170 4.340 0.000 0.000 0.240 15 R C 2.222 178.578 176.300 0.094 0.000 1.139 15 R CA 1.740 57.896 56.100 0.094 0.000 0.952 15 R CB -0.703 29.685 30.300 0.146 0.000 0.854 15 R HN 0.587 nan 8.270 nan 0.000 0.436 16 N N 0.935 119.708 118.700 0.123 0.000 2.166 16 N HA -0.183 4.557 4.740 0.000 0.000 0.186 16 N C 1.869 177.407 175.510 0.046 0.000 1.019 16 N CA 1.034 54.138 53.050 0.090 0.000 0.856 16 N CB -0.284 38.246 38.487 0.072 0.000 0.993 16 N HN 0.308 nan 8.380 nan 0.000 0.426 17 R N 1.374 121.893 120.500 0.032 0.000 2.083 17 R HA -0.083 4.257 4.340 0.000 0.000 0.237 17 R C 1.911 178.227 176.300 0.028 0.000 1.137 17 R CA 1.363 57.476 56.100 0.023 0.000 0.951 17 R CB -0.113 30.199 30.300 0.019 0.000 0.851 17 R HN 0.094 nan 8.270 nan 0.000 0.434 18 I N 0.878 121.469 120.570 0.033 0.000 2.546 18 I HA -0.131 4.039 4.170 0.000 0.000 0.255 18 I C 1.915 178.048 176.117 0.027 0.000 1.163 18 I CA 1.106 62.425 61.300 0.032 0.000 1.457 18 I CB -1.127 36.893 38.000 0.033 0.000 1.092 18 I HN 0.204 nan 8.210 nan 0.000 0.434 19 K N 1.435 121.852 120.400 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 1.552 57.853 56.287 0.023 0.000 0.927 19 K CB -0.197 32.321 32.500 0.030 0.000 0.713 19 K HN 0.345 nan 8.250 nan 0.000 0.443 20 R N 0.185 120.698 120.500 0.021 0.000 2.307 20 R HA 0.002 4.342 4.340 0.000 0.000 0.199 20 R C 2.001 178.311 176.300 0.016 0.000 1.000 20 R CA 0.746 56.856 56.100 0.017 0.000 1.023 20 R CB -0.049 30.260 30.300 0.015 0.000 0.908 20 R HN 0.210 nan 8.270 nan 0.000 0.473 21 T N -0.414 114.151 114.554 0.019 0.000 2.737 21 T HA 0.012 4.362 4.350 0.000 0.000 0.265 21 T C 1.209 175.920 174.700 0.018 0.000 1.038 21 T CA 1.414 63.526 62.100 0.019 0.000 1.144 21 T CB 0.098 68.981 68.868 0.025 0.000 0.866 21 T HN 0.579 nan 8.240 nan 0.000 0.434 22 G N -0.051 108.761 108.800 0.019 0.000 2.649 22 G HA2 0.415 4.375 3.960 0.000 0.000 0.078 22 G HA3 0.415 4.375 3.960 0.000 0.000 0.078 22 G C -1.310 173.600 174.900 0.017 0.000 1.110 22 G CA -0.835 44.275 45.100 0.017 0.000 1.269 22 G HN 0.208 nan 8.290 nan 0.000 0.581 23 R N -0.574 119.937 120.500 0.019 0.000 2.919 23 R HA 0.739 5.079 4.340 0.000 0.000 0.260 23 R C -0.451 175.863 176.300 0.023 0.000 1.067 23 R CA -0.852 55.259 56.100 0.018 0.000 1.003 23 R CB 1.558 31.868 30.300 0.017 0.000 1.192 23 R HN 0.668 nan 8.270 nan 0.000 0.488 24 L N 0.843 122.079 121.223 0.021 0.000 3.468 24 L HA -0.235 4.105 4.340 0.000 0.000 0.537 24 L C 0.185 177.073 176.870 0.029 0.000 1.321 24 L CA 0.168 55.023 54.840 0.026 0.000 0.899 24 L CB -1.417 40.661 42.059 0.032 0.000 1.635 24 L HN 0.664 nan 8.230 nan 0.000 0.856 25 R N 1.369 121.879 120.500 0.016 0.000 2.694 25 R HA 0.415 4.755 4.340 0.000 0.000 0.268 25 R C 0.085 176.384 176.300 -0.002 0.000 1.061 25 R CA -0.377 55.724 56.100 0.003 0.000 1.133 25 R CB 0.676 30.968 30.300 -0.013 0.000 1.020 25 R HN 0.422 nan 8.270 nan 0.000 0.475 26 L N 3.512 124.711 121.223 -0.038 0.000 2.502 26 L HA 0.249 4.589 4.340 0.000 0.000 0.247 26 L C -0.844 175.945 176.870 -0.134 0.000 1.180 26 L CA -0.281 54.536 54.840 -0.038 0.000 0.956 26 L CB 1.315 43.403 42.059 0.048 0.000 1.282 26 L HN 0.684 nan 8.230 nan 0.000 0.470 27 S N 1.865 117.530 115.700 -0.060 0.000 2.519 27 S HA 0.077 4.547 4.470 0.000 0.000 0.320 27 S C 0.319 174.942 174.600 0.038 0.000 1.179 27 S CA -0.231 57.946 58.200 -0.038 0.000 1.173 27 S CB 0.180 63.378 63.200 -0.004 0.000 1.224 27 S HN 0.324 nan 8.310 nan 0.000 0.542 28 V N 5.975 125.892 119.914 0.005 0.000 2.267 28 V HA 0.199 4.319 4.120 0.000 0.000 0.254 28 V C -0.137 176.132 176.094 0.292 0.000 1.144 28 V CA -0.452 61.933 62.300 0.142 0.000 0.992 28 V CB -0.954 30.954 31.823 0.142 0.000 1.199 28 V HN 0.735 nan 8.190 nan 0.000 0.493 29 F N 6.450 126.509 119.950 0.180 0.000 2.424 29 F HA 0.675 5.202 4.527 -0.000 0.000 0.356 29 F C 0.485 176.432 175.800 0.244 0.000 1.110 29 F CA -0.841 57.308 58.000 0.249 0.000 1.161 29 F CB 0.603 39.656 39.000 0.087 0.000 1.115 29 F HN 0.535 nan 8.300 nan 0.000 0.507 30 R N 4.053 124.261 120.500 -0.487 0.000 2.562 30 R HA 0.617 4.957 4.340 0.000 0.000 0.298 30 R C -0.794 175.125 176.300 -0.635 0.000 0.961 30 R CA -0.738 55.098 56.100 -0.441 0.000 0.881 30 R CB 1.378 31.409 30.300 -0.449 0.000 1.159 30 R HN 0.529 nan 8.270 nan 0.000 0.450 31 S N 1.784 117.360 115.700 -0.207 0.000 2.713 31 S HA 0.299 4.769 4.470 0.000 0.000 0.277 31 S C 0.970 175.549 174.600 -0.034 0.000 1.168 31 S CA -0.972 57.183 58.200 -0.075 0.000 0.994 31 S CB 0.396 63.695 63.200 0.166 0.000 1.054 31 S HN 0.679 nan 8.310 nan 0.000 0.555 32 L N 1.123 122.359 121.223 0.022 0.000 2.456 32 L HA 0.096 4.436 4.340 0.000 0.000 0.224 32 L C 2.157 179.058 176.870 0.052 0.000 1.148 32 L CA 0.924 55.779 54.840 0.024 0.000 0.825 32 L CB -0.210 41.872 42.059 0.039 0.000 0.937 32 L HN 0.567 nan 8.230 nan 0.000 0.450 33 K N -1.890 118.595 120.400 0.142 0.000 2.590 33 K HA 0.169 4.489 4.320 0.000 0.000 0.218 33 K C 0.323 176.969 176.600 0.077 0.000 1.536 33 K CA 0.084 56.444 56.287 0.121 0.000 1.013 33 K CB 0.798 33.394 32.500 0.161 0.000 1.265 33 K HN 0.272 nan 8.250 nan 0.000 0.603 34 H N -0.554 118.513 119.070 -0.004 0.000 2.630 34 H HA 0.431 4.987 4.556 0.000 0.000 0.343 34 H C -0.771 174.534 175.328 -0.038 0.000 1.232 34 H CA -0.945 55.084 56.048 -0.032 0.000 1.294 34 H CB 2.071 31.864 29.762 0.051 0.000 1.746 34 H HN -0.080 nan 8.280 nan 0.000 0.593 35 I N 1.639 122.224 120.570 0.026 0.000 2.594 35 I HA 0.117 4.287 4.170 0.000 0.000 0.272 35 I C -1.731 174.422 176.117 0.059 0.000 1.225 35 I CA -0.278 61.057 61.300 0.059 0.000 1.084 35 I CB -0.303 37.685 38.000 -0.021 0.000 1.324 35 I HN 0.312 nan 8.210 nan 0.000 0.481 36 Y N 4.967 125.357 120.300 0.150 0.000 2.298 36 Y HA 0.847 5.397 4.550 0.000 0.000 0.329 36 Y C 0.776 176.759 175.900 0.139 0.000 1.293 36 Y CA -0.611 57.583 58.100 0.158 0.000 1.388 36 Y CB 1.007 39.595 38.460 0.212 0.000 1.309 36 Y HN 0.670 nan 8.280 nan 0.000 0.544 37 A N 1.223 124.208 122.820 0.274 0.000 2.512 37 A HA 0.692 5.012 4.320 0.000 0.000 0.294 37 A C -1.570 176.098 177.584 0.140 0.000 1.054 37 A CA -0.904 51.245 52.037 0.186 0.000 0.756 37 A CB 1.033 20.124 19.000 0.152 0.000 1.293 37 A HN 0.646 nan 8.150 nan 0.000 0.395 38 Q N 1.411 121.275 119.800 0.107 0.000 2.375 38 Q HA 0.607 4.947 4.340 0.000 0.000 0.271 38 Q C -0.552 175.478 176.000 0.050 0.000 1.074 38 Q CA -0.557 55.290 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 0.590 nan 8.270 nan 0.000 0.441 39 I N 3.381 123.978 120.570 0.045 0.000 2.257 39 I HA 0.244 4.414 4.170 0.000 0.000 0.290 39 I C -0.501 175.629 176.117 0.022 0.000 1.137 39 I CA -0.135 61.186 61.300 0.036 0.000 1.255 39 I CB -0.535 37.490 38.000 0.042 0.000 1.485 39 I HN 0.634 nan 8.210 nan 0.000 0.534 40 I N 3.639 124.216 120.570 0.011 0.000 2.352 40 I HA 0.090 4.260 4.170 0.000 0.000 0.290 40 I C 0.371 176.489 176.117 0.002 0.000 1.036 40 I CA -0.276 61.025 61.300 0.002 0.000 1.336 40 I CB 0.888 38.882 38.000 -0.010 0.000 1.407 40 I HN 0.346 nan 8.210 nan 0.000 0.497 41 D N 5.872 126.274 120.400 0.004 0.000 2.313 41 D HA 0.195 4.835 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 -0.248 53.755 54.000 0.005 0.000 0.847 41 D CB 0.778 41.582 40.800 0.007 0.000 1.082 41 D HN 0.338 nan 8.370 nan 0.000 0.480 42 D N 1.613 122.013 120.400 -0.000 0.000 2.380 42 D HA 0.127 4.767 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 0.067 54.065 54.000 -0.003 0.000 1.008 42 D CB 0.252 41.050 40.800 -0.002 0.000 1.099 42 D HN 0.607 nan 8.370 nan 0.000 0.537 43 E N -0.742 119.457 120.200 -0.002 0.000 2.868 43 E HA -0.338 4.012 4.350 0.000 0.000 0.278 43 E C 0.065 176.663 176.600 -0.003 0.000 1.009 43 E CA 1.188 57.587 56.400 -0.001 0.000 0.856 43 E CB -0.732 28.969 29.700 0.002 0.000 1.428 43 E HN 0.659 nan 8.360 nan 0.000 0.423 44 K N -3.849 116.547 120.400 -0.006 0.000 1.680 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 2.278 44 K CA 0.034 56.317 56.287 -0.007 0.000 1.089 44 K CB -0.375 32.122 32.500 -0.004 0.000 2.511 44 K HN 0.641 nan 8.250 nan 0.000 0.393 45 G N 1.824 110.617 108.800 -0.012 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 -0.525 174.366 174.900 -0.014 0.000 1.021 45 G CA 0.120 45.210 45.100 -0.017 0.000 1.333 45 G HN 0.294 nan 8.290 nan 0.000 0.508 46 V N 1.714 121.622 119.914 -0.010 0.000 2.711 46 V HA 0.567 4.687 4.120 0.000 0.000 0.304 46 V C 0.521 176.614 176.094 -0.001 0.000 1.097 46 V CA -0.474 61.823 62.300 -0.006 0.000 0.906 46 V CB 2.102 33.923 31.823 -0.002 0.000 1.015 46 V HN 0.659 nan 8.190 nan 0.000 0.427 47 T N 5.292 119.846 114.554 0.000 0.000 2.904 47 T HA 0.544 4.894 4.350 0.000 0.000 0.290 47 T C 0.420 175.129 174.700 0.014 0.000 1.018 47 T CA -0.106 61.999 62.100 0.008 0.000 1.075 47 T CB 1.637 70.512 68.868 0.011 0.000 0.986 47 T HN 0.339 nan 8.240 nan 0.000 0.523 48 L N 1.908 123.143 121.223 0.020 0.000 3.211 48 L HA 0.353 4.693 4.340 0.000 0.000 0.175 48 L C 0.495 177.381 176.870 0.027 0.000 1.378 48 L CA 0.319 55.172 54.840 0.021 0.000 0.987 48 L CB -0.499 41.573 42.059 0.022 0.000 1.457 48 L HN 0.358 nan 8.230 nan 0.000 0.628 49 V N 1.443 121.376 119.914 0.033 0.000 2.372 49 V HA 0.254 4.374 4.120 0.000 0.000 0.261 49 V C 0.002 176.125 176.094 0.048 0.000 1.055 49 V CA -0.237 62.086 62.300 0.038 0.000 0.930 49 V CB 0.281 32.128 31.823 0.039 0.000 1.031 49 V HN 0.493 nan 8.190 nan 0.000 0.479 50 S N 3.615 119.346 115.700 0.051 0.000 2.497 50 S HA 0.573 5.043 4.470 0.000 0.000 0.176 50 S C 0.274 174.918 174.600 0.074 0.000 1.445 50 S CA -0.283 57.958 58.200 0.069 0.000 1.092 50 S CB 0.912 64.152 63.200 0.067 0.000 1.216 50 S HN 0.881 nan 8.310 nan 0.000 0.486 51 A N 2.474 125.335 122.820 0.069 0.000 2.666 51 A HA 0.564 4.884 4.320 0.000 0.000 0.301 51 A C 0.757 178.372 177.584 0.051 0.000 1.470 51 A CA -0.498 51.569 52.037 0.051 0.000 1.159 51 A CB -0.447 18.578 19.000 0.041 0.000 1.116 51 A HN 0.634 nan 8.150 nan 0.000 0.548 52 S N 1.023 116.745 115.700 0.036 0.000 2.617 52 S HA 0.339 4.809 4.470 0.000 0.000 0.255 52 S C 1.342 175.862 174.600 -0.133 0.000 1.318 52 S CA 0.118 58.291 58.200 -0.044 0.000 0.978 52 S CB 1.194 64.371 63.200 -0.037 0.000 0.961 52 S HN 0.872 nan 8.310 nan 0.000 0.582 53 S N -0.912 114.611 115.700 -0.295 0.000 3.152 53 S HA 0.272 4.742 4.470 0.000 0.000 0.173 53 S C 1.546 176.004 174.600 -0.237 0.000 0.751 53 S CA -0.363 57.700 58.200 -0.227 0.000 0.933 53 S CB -0.819 62.249 63.200 -0.220 0.000 0.877 53 S HN 0.445 nan 8.310 nan 0.000 0.766 54 L N 2.093 123.121 121.223 -0.325 0.000 2.079 54 L HA 0.102 4.442 4.340 0.000 0.000 0.210 54 L C 2.085 178.849 176.870 -0.175 0.000 1.081 54 L CA 1.864 56.478 54.840 -0.377 0.000 0.752 54 L CB -1.725 39.726 42.059 -1.013 0.000 0.896 54 L HN 0.591 nan 8.230 nan 0.000 0.433 55 A N -1.397 121.373 122.820 -0.083 0.000 2.648 55 A HA 0.223 4.543 4.320 0.000 0.000 0.269 55 A C 1.381 178.954 177.584 -0.017 0.000 1.392 55 A CA 0.193 52.248 52.037 0.029 0.000 1.019 55 A CB -0.268 18.828 19.000 0.161 0.000 1.009 55 A HN 0.337 nan 8.150 nan 0.000 0.565 56 L N -2.192 118.997 121.223 -0.056 0.000 2.769 56 L HA 0.486 4.826 4.340 0.000 0.000 0.175 56 L C 1.164 178.016 176.870 -0.030 0.000 1.099 56 L CA 1.543 56.362 54.840 -0.035 0.000 0.876 56 L CB 0.204 42.234 42.059 -0.049 0.000 1.498 56 L HN 0.253 nan 8.230 nan 0.000 0.499 57 K N -1.950 118.421 120.400 -0.048 0.000 2.469 57 K HA 0.113 4.433 4.320 0.000 0.000 0.143 57 K C -0.410 176.159 176.600 -0.052 0.000 2.062 57 K CA -0.107 56.157 56.287 -0.039 0.000 1.292 57 K CB 0.021 32.505 32.500 -0.027 0.000 2.267 57 K HN 0.095 nan 8.250 nan 0.000 0.535 58 L N 4.040 125.223 121.223 -0.067 0.000 2.483 58 L HA 0.038 4.378 4.340 0.000 0.000 0.277 58 L C 1.189 178.011 176.870 -0.080 0.000 1.248 58 L CA 0.681 55.479 54.840 -0.070 0.000 0.825 58 L CB 0.333 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 0.938 121.297 120.400 -0.069 0.000 2.592 59 K HA 0.365 4.685 4.320 0.000 0.000 0.241 59 K C 0.330 176.879 176.600 -0.086 0.000 1.108 59 K CA 0.249 56.496 56.287 -0.067 0.000 1.213 59 K CB -0.524 31.944 32.500 -0.052 0.000 1.607 59 K HN 0.639 nan 8.250 nan 0.000 0.509 60 G N 0.342 109.097 108.800 -0.075 0.000 3.191 60 G HA2 0.253 4.213 3.960 0.000 0.000 0.309 60 G HA3 0.253 4.213 3.960 0.000 0.000 0.309 60 G C -1.417 173.442 174.900 -0.068 0.000 1.596 60 G CA -0.554 44.497 45.100 -0.083 0.000 0.955 60 G HN 0.656 nan 8.290 nan 0.000 0.508 61 N N 2.373 121.028 118.700 -0.074 0.000 2.861 61 N HA -0.004 4.736 4.740 0.000 0.000 0.203 61 N C 1.604 177.072 175.510 -0.071 0.000 1.339 61 N CA -0.167 52.845 53.050 -0.064 0.000 1.208 61 N CB 0.060 38.514 38.487 -0.054 0.000 1.579 61 N HN 0.471 nan 8.380 nan 0.000 0.583 62 K N -1.512 118.841 120.400 -0.079 0.000 2.384 62 K HA -0.399 3.921 4.320 0.000 0.000 0.197 62 K C 1.454 178.005 176.600 -0.082 0.000 0.769 62 K CA 2.992 59.229 56.287 -0.083 0.000 1.051 62 K CB -1.935 30.519 32.500 -0.077 0.000 1.156 62 K HN 0.461 nan 8.250 nan 0.000 0.594 63 T N -0.252 114.253 114.554 -0.082 0.000 2.595 63 T HA -0.176 4.174 4.350 0.000 0.000 0.264 63 T C 1.866 176.521 174.700 -0.075 0.000 1.058 63 T CA 1.716 63.763 62.100 -0.089 0.000 1.166 63 T CB -0.482 68.330 68.868 -0.094 0.000 0.863 63 T HN 0.351 nan 8.240 nan 0.000 0.415 64 E N 0.842 121.003 120.200 -0.066 0.000 2.204 64 E HA 0.004 4.354 4.350 0.000 0.000 0.195 64 E C 2.274 178.842 176.600 -0.054 0.000 0.990 64 E CA 0.457 56.824 56.400 -0.055 0.000 0.821 64 E CB -0.689 28.982 29.700 -0.049 0.000 0.750 64 E HN 0.402 nan 8.360 nan 0.000 0.477 65 V N 0.561 120.438 119.914 -0.062 0.000 2.427 65 V HA -0.234 3.886 4.120 0.000 0.000 0.248 65 V C 2.170 178.229 176.094 -0.057 0.000 1.051 65 V CA 1.658 63.919 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 0.347 nan 8.190 nan 0.000 0.456 66 A N 0.524 123.309 122.820 -0.058 0.000 1.902 66 A HA -0.224 4.096 4.320 0.000 0.000 0.217 66 A C 2.359 179.925 177.584 -0.030 0.000 1.181 66 A CA 1.823 53.833 52.037 -0.044 0.000 0.623 66 A CB -0.455 18.511 19.000 -0.056 0.000 0.818 66 A HN 0.550 nan 8.150 nan 0.000 0.443 67 R N -0.439 120.038 120.500 -0.038 0.000 2.083 67 R HA -0.183 4.157 4.340 0.000 0.000 0.237 67 R C 2.441 178.730 176.300 -0.018 0.000 1.137 67 R CA 1.794 57.877 56.100 -0.029 0.000 0.951 67 R CB -0.454 29.824 30.300 -0.036 0.000 0.851 67 R HN 0.681 nan 8.270 nan 0.000 0.434 68 Q N 0.305 120.091 119.800 -0.024 0.000 2.079 68 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 68 Q C 2.324 178.317 176.000 -0.012 0.000 0.974 68 Q CA 1.372 57.164 55.803 -0.019 0.000 0.840 68 Q CB -0.176 28.546 28.738 -0.026 0.000 0.898 68 Q HN 0.211 nan 8.270 nan 0.000 0.430 69 V N 0.756 120.661 119.914 -0.015 0.000 2.490 69 V HA -0.160 3.960 4.120 0.000 0.000 0.250 69 V C 1.889 177.994 176.094 0.017 0.000 1.061 69 V CA 2.263 64.560 62.300 -0.005 0.000 1.064 69 V CB -0.759 31.056 31.823 -0.014 0.000 0.670 69 V HN 0.483 nan 8.190 nan 0.000 0.461 70 G N -0.008 108.805 108.800 0.021 0.000 2.421 70 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 70 G HA3 -0.242 3.718 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 0.767 45.889 45.100 0.037 0.000 0.775 70 G HN 0.534 nan 8.290 nan 0.000 0.543 71 R N 0.606 121.115 120.500 0.015 0.000 2.193 71 R HA 0.088 4.428 4.340 0.000 0.000 0.229 71 R C 2.876 179.184 176.300 0.013 0.000 1.110 71 R CA 0.818 56.925 56.100 0.012 0.000 0.988 71 R CB -0.255 30.047 30.300 0.003 0.000 0.871 71 R HN 0.368 nan 8.270 nan 0.000 0.458 72 A N 1.464 124.292 122.820 0.014 0.000 1.873 72 A HA -0.102 4.218 4.320 0.000 0.000 0.215 72 A C 2.159 179.757 177.584 0.023 0.000 1.186 72 A CA 0.962 53.008 52.037 0.014 0.000 0.616 72 A CB -0.457 18.549 19.000 0.010 0.000 0.823 72 A HN 0.154 nan 8.150 nan 0.000 0.442 73 L N -0.543 120.701 121.223 0.034 0.000 2.012 73 L HA -0.250 4.090 4.340 0.000 0.000 0.210 73 L C 3.126 180.017 176.870 0.036 0.000 1.073 73 L CA 1.192 56.058 54.840 0.042 0.000 0.748 73 L CB -0.649 41.446 42.059 0.059 0.000 0.891 73 L HN 0.448 nan 8.230 nan 0.000 0.431 74 A N 0.048 122.888 122.820 0.033 0.000 1.873 74 A HA -0.267 4.053 4.320 0.000 0.000 0.218 74 A C 2.185 179.782 177.584 0.022 0.000 1.193 74 A CA 2.079 54.132 52.037 0.028 0.000 0.629 74 A CB -0.577 18.437 19.000 0.023 0.000 0.826 74 A HN 0.502 nan 8.150 nan 0.000 0.447 75 E N -0.241 119.970 120.200 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 -0.195 29.511 29.700 0.011 0.000 0.746 75 E HN 0.651 nan 8.360 nan 0.000 0.452 76 K N 0.541 120.952 120.400 0.019 0.000 2.155 76 K HA -0.018 4.302 4.320 0.000 0.000 0.203 76 K C 2.097 178.710 176.600 0.022 0.000 1.052 76 K CA 0.907 57.206 56.287 0.020 0.000 0.948 76 K CB 0.010 32.524 32.500 0.023 0.000 0.728 76 K HN 0.029 nan 8.250 nan 0.000 0.448 77 A N 1.711 124.546 122.820 0.025 0.000 1.843 77 A HA -0.042 4.278 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 0.887 52.940 52.037 0.027 0.000 0.607 77 A CB -0.690 18.330 19.000 0.033 0.000 0.847 77 A HN 0.132 nan 8.150 nan 0.000 0.445 78 L N -0.359 120.876 121.223 0.021 0.000 2.349 78 L HA -0.197 4.143 4.340 0.000 0.000 0.220 78 L C 2.830 179.709 176.870 0.014 0.000 1.130 78 L CA 0.728 55.578 54.840 0.017 0.000 0.791 78 L CB -0.520 41.548 42.059 0.015 0.000 0.918 78 L HN 0.479 nan 8.230 nan 0.000 0.444 79 A N -0.024 122.805 122.820 0.015 0.000 1.930 79 A HA -0.012 4.308 4.320 0.000 0.000 0.215 79 A C 2.062 179.653 177.584 0.013 0.000 1.176 79 A CA 0.863 52.908 52.037 0.013 0.000 0.632 79 A CB -0.296 18.711 19.000 0.012 0.000 0.819 79 A HN 0.391 nan 8.150 nan 0.000 0.445 80 L N -0.874 120.358 121.223 0.015 0.000 2.591 80 L HA 0.210 4.550 4.340 0.000 0.000 0.228 80 L C 1.405 178.284 176.870 0.014 0.000 1.133 80 L CA 0.461 55.309 54.840 0.014 0.000 0.880 80 L CB -0.217 41.852 42.059 0.016 0.000 1.033 80 L HN 0.562 nan 8.230 nan 0.000 0.450 81 G N 1.019 109.827 108.800 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 0.031 174.941 174.900 0.016 0.000 1.062 81 G CA -0.241 44.868 45.100 0.014 0.000 0.815 81 G HN 0.135 nan 8.290 nan 0.000 0.497 82 I N -0.877 119.705 120.570 0.019 0.000 2.676 82 I HA 0.636 4.806 4.170 0.000 0.000 0.309 82 I C 1.008 177.139 176.117 0.024 0.000 0.990 82 I CA -0.601 60.712 61.300 0.023 0.000 1.168 82 I CB 1.617 39.633 38.000 0.026 0.000 1.343 82 I HN 0.204 nan 8.210 nan 0.000 0.482 83 K N 1.367 121.783 120.400 0.027 0.000 2.504 83 K HA 0.013 4.333 4.320 0.000 0.000 0.189 83 K C 0.049 176.669 176.600 0.033 0.000 1.803 83 K CA -0.119 56.185 56.287 0.028 0.000 1.040 83 K CB 0.552 33.065 32.500 0.022 0.000 1.587 83 K HN 0.526 nan 8.250 nan 0.000 0.584 84 Q N 2.189 122.009 119.800 0.034 0.000 2.276 84 Q HA 0.066 4.406 4.340 0.000 0.000 0.267 84 Q C -0.230 175.802 176.000 0.054 0.000 1.135 84 Q CA 0.339 56.165 55.803 0.038 0.000 0.910 84 Q CB 0.707 29.465 28.738 0.033 0.000 1.271 84 Q HN 0.071 nan 8.270 nan 0.000 0.417 85 V N 3.876 123.826 119.914 0.059 0.000 3.102 85 V HA 0.111 4.231 4.120 0.000 0.000 0.371 85 V C 0.731 176.897 176.094 0.119 0.000 1.414 85 V CA 0.419 62.771 62.300 0.087 0.000 1.565 85 V CB -1.478 30.385 31.823 0.067 0.000 1.273 85 V HN 0.791 nan 8.190 nan 0.000 0.478 86 A N 1.274 124.155 122.820 0.101 0.000 2.993 86 A HA 0.283 4.603 4.320 0.000 0.000 0.281 86 A C -0.032 177.635 177.584 0.138 0.000 1.847 86 A CA -0.184 51.914 52.037 0.102 0.000 1.470 86 A CB -0.796 18.240 19.000 0.060 0.000 1.028 86 A HN 0.502 nan 8.150 nan 0.000 0.604 87 F N 1.793 121.765 119.950 0.037 0.000 2.444 87 F HA 0.323 4.850 4.527 -0.000 0.000 0.331 87 F C 0.368 176.206 175.800 0.063 0.000 1.167 87 F CA -0.038 57.995 58.000 0.054 0.000 1.262 87 F CB 0.783 39.815 39.000 0.053 0.000 1.196 87 F HN 0.456 nan 8.300 nan 0.000 0.583 88 D N 4.863 124.639 120.400 -1.039 0.000 2.408 88 D HA 0.207 4.847 4.640 0.000 0.000 0.261 88 D C 0.919 176.693 176.300 -0.876 0.000 1.190 88 D CA -0.313 53.298 54.000 -0.648 0.000 0.910 88 D CB 0.646 41.246 40.800 -0.333 0.000 1.097 88 D HN 0.689 nan 8.370 nan 0.000 0.522 89 R N 1.999 122.289 120.500 -0.350 0.000 2.154 89 R HA -0.076 4.264 4.340 0.000 0.000 0.248 89 R C 1.064 177.432 176.300 0.113 0.000 1.155 89 R CA 1.035 57.232 56.100 0.162 0.000 0.979 89 R CB -0.293 30.190 30.300 0.305 0.000 0.869 89 R HN 0.638 nan 8.270 nan 0.000 0.452 90 G N 1.594 110.387 108.800 -0.010 0.000 2.622 90 G HA2 -0.163 3.797 3.960 0.000 0.000 0.173 90 G HA3 -0.163 3.797 3.960 0.000 0.000 0.173 90 G C -1.760 173.016 174.900 -0.207 0.000 0.190 90 G CA -0.520 44.558 45.100 -0.036 0.000 1.082 90 G HN 0.162 nan 8.290 nan 0.000 0.505 91 P HA -0.202 nan 4.420 nan 0.000 0.025 91 P C -0.258 176.828 177.300 -0.357 0.000 0.744 91 P CA 1.513 64.448 63.100 -0.276 0.000 1.027 91 P CB -0.973 30.529 31.700 -0.329 0.000 1.889 92 Y N -1.809 118.553 120.300 0.103 0.000 2.442 92 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 92 Y C 0.930 176.921 175.900 0.152 0.000 0.976 92 Y CA -1.773 56.392 58.100 0.109 0.000 1.040 92 Y CB 1.600 40.122 38.460 0.103 0.000 1.228 92 Y HN -0.411 nan 8.280 nan 0.000 0.451 93 K N 2.870 123.454 120.400 0.308 0.000 2.383 93 K HA 0.036 4.356 4.320 0.000 0.000 0.286 93 K C -1.089 175.685 176.600 0.290 0.000 1.051 93 K CA -0.103 56.335 56.287 0.252 0.000 0.974 93 K CB 0.005 32.608 32.500 0.172 0.000 0.968 93 K HN 0.609 nan 8.250 nan 0.000 0.475 94 Y N 5.375 125.785 120.300 0.183 0.000 2.697 94 Y HA 0.072 4.622 4.550 -0.000 0.000 0.349 94 Y C 0.319 176.318 175.900 0.166 0.000 1.120 94 Y CA 1.187 59.373 58.100 0.144 0.000 1.468 94 Y CB 0.189 38.700 38.460 0.085 0.000 1.182 94 Y HN 1.018 nan 8.280 nan 0.000 0.525 95 H N 2.262 121.109 119.070 -0.371 0.000 2.122 95 H HA 0.212 4.768 4.556 0.000 0.000 0.141 95 H C 0.772 175.931 175.328 -0.281 0.000 0.900 95 H CA 0.572 56.440 56.048 -0.300 0.000 0.616 95 H CB -0.078 29.631 29.762 -0.088 0.000 0.582 95 H HN 0.657 nan 8.280 nan 0.000 0.369 96 G N 0.523 109.042 108.800 -0.467 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 0.852 175.580 174.900 -0.286 0.000 1.963 96 G CA 0.024 44.842 45.100 -0.471 0.000 0.728 96 G HN 0.145 nan 8.290 nan 0.000 0.807 97 R N 0.385 120.767 120.500 -0.198 0.000 2.082 97 R HA -0.098 4.242 4.340 0.000 0.000 0.234 97 R C 2.720 178.947 176.300 -0.122 0.000 1.136 97 R CA 2.138 58.145 56.100 -0.155 0.000 0.935 97 R CB -1.098 29.107 30.300 -0.158 0.000 0.842 97 R HN 0.358 nan 8.270 nan 0.000 0.430 98 V N 0.418 120.272 119.914 -0.099 0.000 2.380 98 V HA -0.286 3.834 4.120 0.000 0.000 0.251 98 V C 2.383 178.472 176.094 -0.008 0.000 1.063 98 V CA 2.154 64.475 62.300 0.035 0.000 1.055 98 V CB -0.779 31.139 31.823 0.158 0.000 0.657 98 V HN 0.294 nan 8.190 nan 0.000 0.455 99 K N 1.415 121.681 120.400 -0.224 0.000 2.020 99 K HA -0.195 4.125 4.320 0.000 0.000 0.212 99 K C 2.259 178.730 176.600 -0.215 0.000 1.050 99 K CA 2.067 58.072 56.287 -0.470 0.000 0.929 99 K CB -0.648 31.412 32.500 -0.734 0.000 0.714 99 K HN 0.532 nan 8.250 nan 0.000 0.443 100 A N 1.587 124.307 122.820 -0.167 0.000 1.933 100 A HA -0.141 4.179 4.320 0.000 0.000 0.218 100 A C 2.045 179.607 177.584 -0.037 0.000 1.175 100 A CA 1.103 53.081 52.037 -0.097 0.000 0.628 100 A CB -0.551 18.391 19.000 -0.096 0.000 0.814 100 A HN 0.317 nan 8.150 nan 0.000 0.444 101 L N -0.508 120.714 121.223 -0.001 0.000 1.934 101 L HA -0.284 4.056 4.340 0.000 0.000 0.227 101 L C 3.005 179.917 176.870 0.071 0.000 1.084 101 L CA 2.580 57.460 54.840 0.067 0.000 0.790 101 L CB -1.651 40.510 42.059 0.169 0.000 0.896 101 L HN 0.457 nan 8.230 nan 0.000 0.437 102 A N -1.186 121.673 122.820 0.064 0.000 2.070 102 A HA -0.218 4.102 4.320 0.000 0.000 0.220 102 A C 2.219 179.798 177.584 -0.009 0.000 1.159 102 A CA 1.554 53.593 52.037 0.005 0.000 0.656 102 A CB -0.498 18.352 19.000 -0.250 0.000 0.800 102 A HN 0.585 nan 8.150 nan 0.000 0.453 103 E N -0.471 119.724 120.200 -0.008 0.000 2.023 103 E HA -0.150 4.200 4.350 0.000 0.000 0.196 103 E C 2.111 178.709 176.600 -0.003 0.000 1.003 103 E CA 1.230 57.627 56.400 -0.005 0.000 0.809 103 E CB -0.401 29.281 29.700 -0.031 0.000 0.755 103 E HN 0.509 nan 8.360 nan 0.000 0.449 104 G N 0.256 109.053 108.800 -0.004 0.000 2.408 104 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 104 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 104 G C 1.629 176.536 174.900 0.012 0.000 1.150 104 G CA 0.788 45.888 45.100 -0.000 0.000 0.776 104 G HN 0.409 nan 8.290 nan 0.000 0.542 105 A N 0.692 123.527 122.820 0.025 0.000 1.940 105 A HA -0.021 4.299 4.320 0.000 0.000 0.219 105 A C 2.419 180.022 177.584 0.031 0.000 1.176 105 A CA 1.653 53.713 52.037 0.039 0.000 0.631 105 A CB -0.284 18.758 19.000 0.069 0.000 0.814 105 A HN 0.360 nan 8.150 nan 0.000 0.446 106 R N -0.880 119.632 120.500 0.021 0.000 2.254 106 R HA 0.075 4.415 4.340 0.000 0.000 0.195 106 R C 1.151 177.456 176.300 0.009 0.000 0.957 106 R CA 0.428 56.537 56.100 0.014 0.000 1.024 106 R CB 0.104 30.405 30.300 0.002 0.000 0.952 106 R HN 0.333 nan 8.270 nan 0.000 0.484 107 E N 0.264 120.468 120.200 0.007 0.000 2.511 107 E HA 0.069 4.419 4.350 0.000 0.000 0.196 107 E C 0.623 177.226 176.600 0.005 0.000 1.066 107 E CA 0.417 56.819 56.400 0.003 0.000 0.871 107 E CB 0.570 30.269 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