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 3fin_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 0.000 176.566 176.600 -0.057 0.000 0.988 11 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 11 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 12 F N 0.400 120.354 119.950 0.007 0.000 2.361 12 F HA 0.575 5.102 4.527 -0.000 0.000 0.364 12 F C 0.221 176.022 175.800 0.002 0.000 1.117 12 F CA -1.328 56.678 58.000 0.010 0.000 1.071 12 F CB 1.318 40.330 39.000 0.020 0.000 1.188 12 F HN 0.500 nan 8.300 nan 0.000 0.464 13 R N 1.816 122.454 120.500 0.230 0.000 2.356 13 R HA 0.210 4.550 4.340 0.000 0.000 0.234 13 R C 1.451 177.820 176.300 0.114 0.000 0.929 13 R CA 0.007 56.191 56.100 0.141 0.000 1.084 13 R CB -1.000 29.343 30.300 0.072 0.000 1.105 13 R HN 0.645 nan 8.270 nan 0.000 0.515 14 V N 1.452 121.446 119.914 0.133 0.000 2.311 14 V HA -0.486 3.634 4.120 0.000 0.000 0.249 14 V C 0.710 176.799 176.094 -0.008 0.000 1.042 14 V CA 2.405 64.724 62.300 0.032 0.000 1.105 14 V CB -0.333 31.449 31.823 -0.069 0.000 0.783 14 V HN 0.583 nan 8.190 nan 0.000 0.486 15 R N -0.509 119.972 120.500 -0.031 0.000 3.387 15 R HA -0.249 4.091 4.340 0.000 0.000 0.254 15 R C 0.726 176.975 176.300 -0.085 0.000 1.006 15 R CA 0.990 57.056 56.100 -0.056 0.000 0.677 15 R CB -3.001 27.285 30.300 -0.024 0.000 1.063 15 R HN 0.730 nan 8.270 nan 0.000 0.453 16 N N 0.883 119.503 118.700 -0.132 0.000 2.258 16 N HA -0.157 4.583 4.740 0.000 0.000 0.187 16 N C 1.387 176.790 175.510 -0.178 0.000 1.012 16 N CA 1.708 54.662 53.050 -0.160 0.000 0.870 16 N CB 0.105 38.409 38.487 -0.304 0.000 0.977 16 N HN 0.697 nan 8.380 nan 0.000 0.434 17 R N -0.031 120.354 120.500 -0.193 0.000 3.074 17 R HA 0.125 4.465 4.340 0.000 0.000 0.193 17 R C 0.841 177.082 176.300 -0.098 0.000 0.992 17 R CA -0.086 55.918 56.100 -0.160 0.000 1.177 17 R CB -0.255 29.948 30.300 -0.162 0.000 0.860 17 R HN -0.032 nan 8.270 nan 0.000 0.490 18 I N -1.577 118.947 120.570 -0.077 0.000 3.948 18 I HA -0.332 3.838 4.170 0.000 0.000 0.138 18 I C 0.903 176.993 176.117 -0.044 0.000 0.375 18 I CA 2.281 63.550 61.300 -0.052 0.000 1.240 18 I CB -0.667 37.307 38.000 -0.042 0.000 1.093 18 I HN 0.869 nan 8.210 nan 0.000 0.205 19 K N 0.992 121.360 120.400 -0.052 0.000 2.596 19 K HA 0.144 4.464 4.320 0.000 0.000 0.211 19 K C -0.359 176.216 176.600 -0.041 0.000 1.046 19 K CA -0.211 56.052 56.287 -0.040 0.000 1.202 19 K CB 0.101 32.577 32.500 -0.041 0.000 0.925 19 K HN 0.050 nan 8.250 nan 0.000 0.486 20 R N 0.419 120.893 120.500 -0.044 0.000 2.275 20 R HA 0.179 4.519 4.340 0.000 0.000 0.326 20 R C -0.020 176.265 176.300 -0.025 0.000 0.973 20 R CA -0.345 55.733 56.100 -0.037 0.000 0.854 20 R CB 1.304 31.574 30.300 -0.050 0.000 1.156 20 R HN -0.021 nan 8.270 nan 0.000 0.487 21 T N -0.443 114.101 114.554 -0.017 0.000 2.954 21 T HA 0.072 4.422 4.350 0.000 0.000 0.252 21 T C 1.221 175.917 174.700 -0.007 0.000 0.983 21 T CA 0.402 62.495 62.100 -0.012 0.000 0.941 21 T CB 0.674 69.536 68.868 -0.010 0.000 1.141 21 T HN 0.668 nan 8.240 nan 0.000 0.500 22 G N 2.476 111.274 108.800 -0.005 0.000 3.414 22 G HA2 0.354 4.314 3.960 0.000 0.000 0.258 22 G HA3 0.354 4.314 3.960 0.000 0.000 0.258 22 G C 0.108 175.009 174.900 0.002 0.000 1.348 22 G CA -0.451 44.649 45.100 0.000 0.000 1.319 22 G HN 0.377 nan 8.290 nan 0.000 0.555 23 R N -1.797 118.702 120.500 -0.002 0.000 3.538 23 R HA -0.183 4.157 4.340 0.000 0.000 0.602 23 R C -0.162 176.141 176.300 0.004 0.000 0.241 23 R CA 0.130 56.230 56.100 -0.000 0.000 1.856 23 R CB -0.751 29.551 30.300 0.002 0.000 0.926 23 R HN 0.275 nan 8.270 nan 0.000 0.600 24 L N -0.383 120.844 121.223 0.006 0.000 3.121 24 L HA -0.225 4.115 4.340 0.000 0.000 0.581 24 L C 0.348 177.227 176.870 0.014 0.000 1.002 24 L CA 1.344 56.191 54.840 0.013 0.000 1.291 24 L CB -0.846 41.226 42.059 0.022 0.000 1.409 24 L HN 0.707 nan 8.230 nan 0.000 0.691 25 R N 3.934 124.437 120.500 0.005 0.000 2.445 25 R HA 0.534 4.874 4.340 0.000 0.000 0.308 25 R C 0.094 176.398 176.300 0.006 0.000 0.961 25 R CA -0.792 55.303 56.100 -0.008 0.000 0.862 25 R CB 1.178 31.456 30.300 -0.037 0.000 1.144 25 R HN 0.571 nan 8.270 nan 0.000 0.447 26 L N 4.231 125.465 121.223 0.018 0.000 2.598 26 L HA 0.279 4.619 4.340 0.000 0.000 0.241 26 L C -0.728 176.116 176.870 -0.043 0.000 1.244 26 L CA -0.151 54.725 54.840 0.060 0.000 1.198 26 L CB 0.670 42.862 42.059 0.221 0.000 1.448 26 L HN 0.705 nan 8.230 nan 0.000 0.406 27 S N 0.930 116.602 115.700 -0.048 0.000 2.506 27 S HA 0.116 4.586 4.470 0.000 0.000 0.291 27 S C 0.613 175.208 174.600 -0.008 0.000 1.230 27 S CA -0.457 57.695 58.200 -0.079 0.000 1.107 27 S CB 0.747 63.911 63.200 -0.059 0.000 0.942 27 S HN 0.323 nan 8.310 nan 0.000 0.502 28 V N 3.193 123.085 119.914 -0.037 0.000 3.882 28 V HA 0.627 4.747 4.120 0.000 0.000 0.271 28 V C -0.123 176.107 176.094 0.226 0.000 1.026 28 V CA -0.602 61.764 62.300 0.110 0.000 0.841 28 V CB 0.294 32.180 31.823 0.106 0.000 1.206 28 V HN 0.861 nan 8.190 nan 0.000 0.404 29 F N 0.907 120.879 119.950 0.037 0.000 3.107 29 F HA 0.313 4.840 4.527 0.000 0.000 0.287 29 F C -0.827 174.992 175.800 0.031 0.000 0.885 29 F CA -0.879 57.110 58.000 -0.017 0.000 1.352 29 F CB 0.259 39.188 39.000 -0.117 0.000 1.555 29 F HN 0.420 nan 8.300 nan 0.000 0.834 30 R N 4.253 124.649 120.500 -0.175 0.000 2.265 30 R HA 0.585 4.925 4.340 0.000 0.000 0.319 30 R C -0.167 175.809 176.300 -0.540 0.000 1.006 30 R CA 0.483 56.430 56.100 -0.255 0.000 0.880 30 R CB 1.646 31.914 30.300 -0.052 0.000 1.077 30 R HN 0.622 nan 8.270 nan 0.000 0.454 31 S N 2.884 118.279 115.700 -0.510 0.000 2.218 31 S HA 0.312 4.782 4.470 0.000 0.000 0.225 31 S C 0.603 175.087 174.600 -0.194 0.000 1.243 31 S CA -0.229 57.708 58.200 -0.438 0.000 1.057 31 S CB 0.080 63.106 63.200 -0.289 0.000 0.985 31 S HN 0.611 nan 8.310 nan 0.000 0.434 32 L N 0.189 121.327 121.223 -0.142 0.000 3.229 32 L HA 0.488 4.828 4.340 0.000 0.000 0.286 32 L C 0.802 177.619 176.870 -0.089 0.000 1.239 32 L CA -0.000 54.787 54.840 -0.088 0.000 1.035 32 L CB 0.450 42.468 42.059 -0.067 0.000 1.408 32 L HN 0.481 nan 8.230 nan 0.000 0.593 33 K N -1.058 119.277 120.400 -0.108 0.000 2.644 33 K HA 0.240 4.560 4.320 0.000 0.000 0.156 33 K C -0.173 176.507 176.600 0.134 0.000 1.957 33 K CA 0.373 56.615 56.287 -0.076 0.000 1.331 33 K CB 0.719 33.056 32.500 -0.272 0.000 2.145 33 K HN 0.232 nan 8.250 nan 0.000 0.574 34 H N 0.036 119.128 119.070 0.038 0.000 2.572 34 H HA 0.491 5.047 4.556 0.000 0.000 0.359 34 H C -0.834 174.595 175.328 0.167 0.000 1.134 34 H CA -0.805 55.286 56.048 0.071 0.000 1.187 34 H CB 2.899 32.703 29.762 0.069 0.000 1.597 34 H HN -0.021 nan 8.280 nan 0.000 0.524 35 I N 3.183 123.904 120.570 0.252 0.000 2.404 35 I HA 0.283 4.453 4.170 0.000 0.000 0.293 35 I C -1.455 174.902 176.117 0.400 0.000 0.992 35 I CA -0.815 60.649 61.300 0.273 0.000 1.149 35 I CB 0.679 38.760 38.000 0.135 0.000 1.315 35 I HN 0.519 nan 8.210 nan 0.000 0.446 36 Y N 5.990 126.330 120.300 0.067 0.000 2.393 36 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 36 Y C 0.204 176.198 175.900 0.156 0.000 0.988 36 Y CA -1.440 56.739 58.100 0.132 0.000 1.078 36 Y CB 1.686 40.272 38.460 0.211 0.000 1.203 36 Y HN 0.576 nan 8.280 nan 0.000 0.453 37 A N 2.583 125.571 122.820 0.279 0.000 2.380 37 A HA 0.828 5.148 4.320 0.000 0.000 0.315 37 A C -1.149 176.536 177.584 0.169 0.000 1.101 37 A CA -0.752 51.411 52.037 0.210 0.000 0.771 37 A CB 2.091 21.205 19.000 0.189 0.000 1.287 37 A HN 0.751 nan 8.150 nan 0.000 0.436 38 Q N 1.464 121.340 119.800 0.127 0.000 2.313 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.260 38 Q C -1.919 174.119 176.000 0.064 0.000 0.972 38 Q CA -0.650 55.208 55.803 0.092 0.000 0.886 38 Q CB 1.324 30.114 28.738 0.086 0.000 1.373 38 Q HN 0.626 nan 8.270 nan 0.000 0.416 39 I N 5.586 126.190 120.570 0.058 0.000 2.325 39 I HA 0.377 4.547 4.170 0.000 0.000 0.291 39 I C 0.010 176.144 176.117 0.028 0.000 1.019 39 I CA -0.125 61.202 61.300 0.045 0.000 1.302 39 I CB 0.502 38.530 38.000 0.047 0.000 1.401 39 I HN 0.605 nan 8.210 nan 0.000 0.485 40 I N 4.786 125.366 120.570 0.017 0.000 2.689 40 I HA 0.285 4.455 4.170 0.000 0.000 0.299 40 I C -0.514 175.604 176.117 0.002 0.000 1.059 40 I CA -0.837 60.467 61.300 0.006 0.000 1.055 40 I CB 2.627 40.623 38.000 -0.006 0.000 1.243 40 I HN 0.413 nan 8.210 nan 0.000 0.425 41 D N 3.669 124.069 120.400 0.001 0.000 2.303 41 D HA 0.359 4.999 4.640 0.000 0.000 0.236 41 D C -0.867 175.430 176.300 -0.005 0.000 1.068 41 D CA -0.211 53.788 54.000 -0.000 0.000 0.830 41 D CB 1.084 41.886 40.800 0.003 0.000 1.109 41 D HN 0.369 nan 8.370 nan 0.000 0.496 42 D N 2.104 122.499 120.400 -0.008 0.000 2.506 42 D HA 0.331 4.971 4.640 0.000 0.000 0.272 42 D C 0.599 176.894 176.300 -0.009 0.000 1.214 42 D CA -0.447 53.546 54.000 -0.012 0.000 1.067 42 D CB 0.519 41.309 40.800 -0.016 0.000 1.117 42 D HN 0.554 nan 8.370 nan 0.000 0.578 43 E N -1.300 118.894 120.200 -0.010 0.000 4.584 43 E HA -0.272 4.078 4.350 0.000 0.000 0.282 43 E C -0.283 176.313 176.600 -0.006 0.000 0.747 43 E CA 1.228 57.623 56.400 -0.008 0.000 1.563 43 E CB -0.620 29.076 29.700 -0.006 0.000 1.779 43 E HN 0.336 nan 8.360 nan 0.000 0.408 44 K N 0.408 120.805 120.400 -0.006 0.000 3.050 44 K HA 0.248 4.568 4.320 0.000 0.000 0.185 44 K C -0.262 176.336 176.600 -0.005 0.000 1.147 44 K CA 0.229 56.514 56.287 -0.004 0.000 0.916 44 K CB 1.436 33.935 32.500 -0.002 0.000 1.119 44 K HN 0.175 nan 8.250 nan 0.000 0.605 45 G N 1.585 110.381 108.800 -0.007 0.000 2.477 45 G HA2 0.062 4.022 3.960 0.000 0.000 0.290 45 G HA3 0.062 4.022 3.960 0.000 0.000 0.290 45 G C -0.087 174.810 174.900 -0.005 0.000 0.700 45 G CA 0.461 45.556 45.100 -0.008 0.000 1.304 45 G HN 0.225 nan 8.290 nan 0.000 0.289 46 V N 1.764 121.676 119.914 -0.003 0.000 3.167 46 V HA 0.504 4.624 4.120 0.000 0.000 0.293 46 V C -0.066 176.030 176.094 0.003 0.000 1.379 46 V CA -0.940 61.361 62.300 0.001 0.000 1.019 46 V CB 2.457 34.281 31.823 0.003 0.000 1.115 46 V HN 0.650 nan 8.190 nan 0.000 0.442 47 T N 3.157 117.715 114.554 0.008 0.000 2.912 47 T HA 0.746 5.096 4.350 0.000 0.000 0.288 47 T C 0.018 174.729 174.700 0.017 0.000 1.030 47 T CA -0.246 61.862 62.100 0.013 0.000 1.020 47 T CB 1.925 70.803 68.868 0.017 0.000 1.056 47 T HN 0.402 nan 8.240 nan 0.000 0.480 48 L N 1.349 122.585 121.223 0.021 0.000 3.031 48 L HA 0.419 4.759 4.340 0.000 0.000 0.167 48 L C 0.416 177.302 176.870 0.026 0.000 1.203 48 L CA 0.052 54.905 54.840 0.021 0.000 0.857 48 L CB -0.466 41.604 42.059 0.019 0.000 1.368 48 L HN 0.366 nan 8.230 nan 0.000 0.534 49 V N 0.909 120.841 119.914 0.031 0.000 2.732 49 V HA 0.589 4.709 4.120 0.000 0.000 0.297 49 V C 0.016 176.137 176.094 0.046 0.000 1.060 49 V CA -0.249 62.072 62.300 0.036 0.000 1.038 49 V CB 1.102 32.948 31.823 0.038 0.000 1.003 49 V HN 0.522 nan 8.190 nan 0.000 0.481 50 S N 1.982 117.710 115.700 0.046 0.000 2.536 50 S HA 0.860 5.330 4.470 0.000 0.000 0.271 50 S C -0.805 173.823 174.600 0.047 0.000 1.134 50 S CA -0.208 58.027 58.200 0.058 0.000 0.897 50 S CB 2.107 65.343 63.200 0.059 0.000 1.094 50 S HN 1.642 nan 8.310 nan 0.000 0.473 51 A N 1.921 124.775 122.820 0.057 0.000 2.872 51 A HA 0.697 5.017 4.320 0.000 0.000 0.305 51 A C 0.143 177.730 177.584 0.005 0.000 1.171 51 A CA -0.200 51.852 52.037 0.025 0.000 0.782 51 A CB 0.263 19.284 19.000 0.034 0.000 1.329 51 A HN 1.709 nan 8.150 nan 0.000 0.432 52 S N 0.925 116.578 115.700 -0.078 0.000 2.633 52 S HA 0.538 5.008 4.470 0.000 0.000 0.257 52 S C 1.281 175.716 174.600 -0.275 0.000 1.265 52 S CA 0.655 58.689 58.200 -0.277 0.000 0.980 52 S CB 1.218 64.141 63.200 -0.461 0.000 1.017 52 S HN 1.341 nan 8.310 nan 0.000 0.577 53 S N -0.615 114.825 115.700 -0.433 0.000 2.356 53 S HA 0.190 4.660 4.470 0.000 0.000 0.179 53 S C 1.507 175.876 174.600 -0.384 0.000 0.940 53 S CA -0.008 58.019 58.200 -0.288 0.000 0.955 53 S CB -0.759 62.341 63.200 -0.167 0.000 0.861 53 S HN 0.608 nan 8.310 nan 0.000 0.527 54 L N 1.598 122.412 121.223 -0.682 0.000 2.446 54 L HA 0.395 4.735 4.340 0.000 0.000 0.219 54 L C 2.232 178.827 176.870 -0.458 0.000 1.116 54 L CA 1.037 55.451 54.840 -0.710 0.000 0.844 54 L CB -1.176 40.061 42.059 -1.370 0.000 0.970 54 L HN 0.577 nan 8.230 nan 0.000 0.457 55 A N -0.698 121.862 122.820 -0.434 0.000 2.263 55 A HA -0.066 4.254 4.320 0.000 0.000 0.205 55 A C 1.901 179.372 177.584 -0.188 0.000 1.226 55 A CA 0.830 52.724 52.037 -0.239 0.000 0.810 55 A CB -0.272 18.574 19.000 -0.257 0.000 0.784 55 A HN 0.467 nan 8.150 nan 0.000 0.486 56 L N -3.268 117.828 121.223 -0.212 0.000 2.738 56 L HA 0.400 4.740 4.340 0.000 0.000 0.175 56 L C 1.081 177.878 176.870 -0.123 0.000 1.125 56 L CA 0.971 55.725 54.840 -0.143 0.000 0.857 56 L CB 0.323 42.297 42.059 -0.142 0.000 1.300 56 L HN 0.331 nan 8.230 nan 0.000 0.499 57 K N -1.622 118.688 120.400 -0.151 0.000 6.963 57 K HA 0.006 4.326 4.320 0.000 0.000 0.311 57 K C -1.074 175.452 176.600 -0.123 0.000 1.885 57 K CA 0.070 56.286 56.287 -0.118 0.000 1.077 57 K CB -0.656 31.799 32.500 -0.076 0.000 1.687 57 K HN -0.025 nan 8.250 nan 0.000 0.526 58 L N 3.745 124.916 121.223 -0.087 0.000 4.682 58 L HA -0.250 4.090 4.340 0.000 0.000 0.583 58 L C 0.044 176.873 176.870 -0.068 0.000 1.020 58 L CA 2.193 56.990 54.840 -0.071 0.000 0.459 58 L CB -0.293 41.725 42.059 -0.068 0.000 0.314 58 L HN 0.648 nan 8.230 nan 0.000 1.172 59 K N 2.818 123.191 120.400 -0.044 0.000 2.629 59 K HA -0.224 4.096 4.320 0.000 0.000 0.119 59 K C 0.856 177.442 176.600 -0.024 0.000 1.305 59 K CA 1.807 58.076 56.287 -0.029 0.000 0.812 59 K CB -0.940 31.547 32.500 -0.023 0.000 0.486 59 K HN 1.036 nan 8.250 nan 0.000 1.055 60 G N 0.037 108.833 108.800 -0.007 0.000 4.162 60 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 60 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 60 G C -0.674 174.237 174.900 0.019 0.000 1.064 60 G CA -0.060 45.049 45.100 0.015 0.000 0.850 60 G HN 0.552 nan 8.290 nan 0.000 0.454 61 N N 1.006 119.709 118.700 0.006 0.000 2.437 61 N HA 0.219 4.959 4.740 0.000 0.000 0.259 61 N C 1.531 177.044 175.510 0.004 0.000 0.983 61 N CA -0.745 52.307 53.050 0.004 0.000 0.937 61 N CB 0.961 39.444 38.487 -0.006 0.000 1.122 61 N HN -0.156 nan 8.380 nan 0.000 0.499 62 K N 1.640 122.047 120.400 0.011 0.000 1.975 62 K HA -0.223 4.097 4.320 0.000 0.000 0.230 62 K C 1.972 178.570 176.600 -0.003 0.000 1.044 62 K CA 2.523 58.817 56.287 0.013 0.000 1.022 62 K CB -1.575 30.931 32.500 0.010 0.000 0.739 62 K HN 0.789 nan 8.250 nan 0.000 0.446 63 T N 0.270 114.814 114.554 -0.017 0.000 2.565 63 T HA -0.255 4.095 4.350 0.000 0.000 0.265 63 T C 1.943 176.625 174.700 -0.030 0.000 1.082 63 T CA 1.910 63.990 62.100 -0.033 0.000 1.173 63 T CB -0.606 68.232 68.868 -0.051 0.000 0.864 63 T HN 0.204 nan 8.240 nan 0.000 0.425 64 E N 0.804 120.988 120.200 -0.026 0.000 2.068 64 E HA -0.113 4.237 4.350 0.000 0.000 0.207 64 E C 2.382 178.969 176.600 -0.022 0.000 1.032 64 E CA 1.347 57.732 56.400 -0.024 0.000 0.839 64 E CB -1.122 28.566 29.700 -0.020 0.000 0.758 64 E HN 0.411 nan 8.360 nan 0.000 0.457 65 V N 0.873 120.776 119.914 -0.018 0.000 2.233 65 V HA -0.237 3.883 4.120 0.000 0.000 0.247 65 V C 1.174 177.259 176.094 -0.014 0.000 1.050 65 V CA 1.358 63.646 62.300 -0.020 0.000 1.010 65 V CB -0.854 30.957 31.823 -0.020 0.000 0.637 65 V HN 0.397 nan 8.190 nan 0.000 0.444 66 A N 0.246 123.062 122.820 -0.007 0.000 2.569 66 A HA 0.216 4.536 4.320 0.000 0.000 0.288 66 A C 1.201 178.778 177.584 -0.011 0.000 1.326 66 A CA 1.146 53.184 52.037 0.002 0.000 0.978 66 A CB -0.575 18.426 19.000 0.001 0.000 1.054 66 A HN 0.620 nan 8.150 nan 0.000 0.558 67 R N -0.345 120.151 120.500 -0.006 0.000 2.330 67 R HA -0.133 4.207 4.340 0.000 0.000 0.028 67 R C 1.570 177.865 176.300 -0.009 0.000 0.824 67 R CA 0.507 56.599 56.100 -0.013 0.000 3.402 67 R CB -0.819 29.466 30.300 -0.024 0.000 0.754 67 R HN 0.734 nan 8.270 nan 0.000 0.570 68 Q N 1.472 121.263 119.800 -0.015 0.000 2.297 68 Q HA -0.083 4.257 4.340 0.000 0.000 0.208 68 Q C 1.766 177.757 176.000 -0.015 0.000 0.981 68 Q CA 1.810 57.603 55.803 -0.017 0.000 0.876 68 Q CB -0.064 28.660 28.738 -0.023 0.000 0.921 68 Q HN 0.269 nan 8.270 nan 0.000 0.446 69 V N 0.497 120.404 119.914 -0.011 0.000 2.951 69 V HA 0.040 4.160 4.120 0.000 0.000 0.255 69 V C 1.775 177.878 176.094 0.016 0.000 1.088 69 V CA 1.676 63.972 62.300 -0.007 0.000 1.109 69 V CB 0.002 31.822 31.823 -0.006 0.000 0.724 69 V HN 0.410 nan 8.190 nan 0.000 0.471 70 G N -0.504 108.309 108.800 0.020 0.000 2.459 70 G HA2 -0.066 3.894 3.960 0.000 0.000 0.213 70 G HA3 -0.066 3.894 3.960 0.000 0.000 0.213 70 G C 1.607 176.520 174.900 0.020 0.000 1.155 70 G CA 0.106 45.226 45.100 0.033 0.000 0.811 70 G HN 0.355 nan 8.290 nan 0.000 0.534 71 R N 1.091 121.595 120.500 0.007 0.000 2.096 71 R HA -0.129 4.211 4.340 0.000 0.000 0.240 71 R C 2.921 179.225 176.300 0.007 0.000 1.139 71 R CA 1.397 57.499 56.100 0.003 0.000 0.952 71 R CB -1.111 29.186 30.300 -0.004 0.000 0.854 71 R HN 0.326 nan 8.270 nan 0.000 0.436 72 A N 1.722 124.545 122.820 0.005 0.000 1.881 72 A HA -0.218 4.102 4.320 0.000 0.000 0.219 72 A C 2.436 180.029 177.584 0.015 0.000 1.215 72 A CA 1.789 53.829 52.037 0.005 0.000 0.648 72 A CB -0.912 18.087 19.000 -0.001 0.000 0.832 72 A HN 0.253 nan 8.150 nan 0.000 0.455 73 L N -1.186 120.054 121.223 0.028 0.000 2.042 73 L HA -0.240 4.100 4.340 0.000 0.000 0.210 73 L C 3.067 179.956 176.870 0.031 0.000 1.076 73 L CA 0.988 55.851 54.840 0.038 0.000 0.749 73 L CB -0.884 41.211 42.059 0.060 0.000 0.893 73 L HN 0.551 nan 8.230 nan 0.000 0.432 74 A N 0.652 123.486 122.820 0.025 0.000 1.953 74 A HA -0.307 4.013 4.320 0.000 0.000 0.212 74 A C 1.997 179.590 177.584 0.015 0.000 1.250 74 A CA 2.171 54.219 52.037 0.019 0.000 0.726 74 A CB -0.962 18.045 19.000 0.011 0.000 0.837 74 A HN 0.455 nan 8.150 nan 0.000 0.481 75 E N -0.627 119.579 120.200 0.010 0.000 2.037 75 E HA -0.287 4.063 4.350 0.000 0.000 0.214 75 E C 2.089 178.696 176.600 0.010 0.000 1.041 75 E CA 1.555 57.960 56.400 0.008 0.000 0.872 75 E CB -0.314 29.389 29.700 0.004 0.000 0.785 75 E HN 0.384 nan 8.360 nan 0.000 0.476 76 K N 0.161 120.567 120.400 0.011 0.000 2.081 76 K HA -0.332 3.988 4.320 0.000 0.000 0.222 76 K C 2.077 178.687 176.600 0.016 0.000 1.055 76 K CA 1.843 58.138 56.287 0.013 0.000 0.954 76 K CB -0.746 31.764 32.500 0.016 0.000 0.732 76 K HN 0.252 nan 8.250 nan 0.000 0.458 77 A N 1.200 124.032 122.820 0.020 0.000 1.821 77 A HA -0.125 4.195 4.320 0.000 0.000 0.215 77 A C 2.397 179.992 177.584 0.018 0.000 1.214 77 A CA 1.568 53.618 52.037 0.022 0.000 0.608 77 A CB -0.982 18.036 19.000 0.029 0.000 0.862 77 A HN 0.291 nan 8.150 nan 0.000 0.448 78 L N -0.540 120.693 121.223 0.016 0.000 2.151 78 L HA -0.385 3.955 4.340 0.000 0.000 0.219 78 L C 3.002 179.879 176.870 0.011 0.000 1.083 78 L CA 1.393 56.240 54.840 0.013 0.000 0.782 78 L CB -0.887 41.178 42.059 0.011 0.000 0.891 78 L HN 0.539 nan 8.230 nan 0.000 0.439 79 A N 0.834 123.660 122.820 0.010 0.000 1.903 79 A HA -0.196 4.124 4.320 0.000 0.000 0.219 79 A C 1.680 179.269 177.584 0.009 0.000 1.191 79 A CA 2.189 54.231 52.037 0.008 0.000 0.638 79 A CB -0.772 18.232 19.000 0.008 0.000 0.823 79 A HN 0.472 nan 8.150 nan 0.000 0.451 80 L N -2.552 118.677 121.223 0.010 0.000 2.851 80 L HA 0.609 4.949 4.340 0.000 0.000 0.237 80 L C 0.964 177.840 176.870 0.010 0.000 1.257 80 L CA 0.059 54.905 54.840 0.010 0.000 1.061 80 L CB -1.103 40.962 42.059 0.011 0.000 1.372 80 L HN 0.609 nan 8.230 nan 0.000 0.493 81 G N 0.418 109.224 108.800 0.010 0.000 2.298 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.287 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.287 81 G C -0.126 174.782 174.900 0.012 0.000 1.075 81 G CA 0.181 45.287 45.100 0.010 0.000 0.960 81 G HN 0.259 nan 8.290 nan 0.000 0.502 82 I N -1.069 119.510 120.570 0.015 0.000 2.693 82 I HA 0.698 4.868 4.170 0.000 0.000 0.303 82 I C 0.568 176.696 176.117 0.018 0.000 1.025 82 I CA -0.574 60.736 61.300 0.018 0.000 1.086 82 I CB 1.817 39.830 38.000 0.022 0.000 1.268 82 I HN 0.350 nan 8.210 nan 0.000 0.440 83 K N 1.778 122.191 120.400 0.020 0.000 2.775 83 K HA 0.148 4.468 4.320 0.000 0.000 0.291 83 K C -0.558 176.055 176.600 0.023 0.000 2.450 83 K CA -0.468 55.831 56.287 0.020 0.000 1.301 83 K CB 0.226 32.735 32.500 0.014 0.000 2.963 83 K HN 0.382 nan 8.250 nan 0.000 0.554 84 Q N 1.676 121.487 119.800 0.019 0.000 2.320 84 Q HA 0.094 4.434 4.340 0.000 0.000 0.311 84 Q C -0.697 175.319 176.000 0.026 0.000 1.083 84 Q CA 0.594 56.409 55.803 0.020 0.000 1.001 84 Q CB 0.476 29.223 28.738 0.015 0.000 1.074 84 Q HN 0.304 nan 8.270 nan 0.000 0.379 85 V N -1.049 118.886 119.914 0.035 0.000 3.187 85 V HA 0.962 5.082 4.120 0.000 0.000 0.303 85 V C -1.523 174.606 176.094 0.058 0.000 1.529 85 V CA -0.823 61.504 62.300 0.045 0.000 1.042 85 V CB 1.596 33.454 31.823 0.057 0.000 1.089 85 V HN 0.665 nan 8.190 nan 0.000 0.471 86 A N 0.210 123.072 122.820 0.070 0.000 2.355 86 A HA 0.906 5.226 4.320 0.000 0.000 0.324 86 A C -0.558 177.127 177.584 0.168 0.000 1.117 86 A CA -0.558 51.534 52.037 0.092 0.000 0.785 86 A CB 1.369 20.397 19.000 0.048 0.000 1.254 86 A HN 1.305 nan 8.150 nan 0.000 0.453 87 F N 1.057 121.013 119.950 0.010 0.000 1.951 87 F HA 0.383 4.910 4.527 -0.000 0.000 0.206 87 F C 0.882 176.691 175.800 0.015 0.000 0.871 87 F CA 1.481 59.503 58.000 0.038 0.000 1.173 87 F CB 0.222 39.266 39.000 0.074 0.000 2.060 87 F HN 0.778 nan 8.300 nan 0.000 0.568 88 D N -1.741 118.151 120.400 -0.846 0.000 3.928 88 D HA 0.147 4.787 4.640 0.000 0.000 0.371 88 D C -1.467 174.332 176.300 -0.835 0.000 1.603 88 D CA -0.350 53.228 54.000 -0.703 0.000 0.908 88 D CB 0.375 40.912 40.800 -0.439 0.000 1.483 88 D HN 0.361 nan 8.370 nan 0.000 0.564 89 R N -0.549 119.631 120.500 -0.533 0.000 1.391 89 R HA -0.001 4.339 4.340 0.000 0.000 0.397 89 R C 0.860 176.865 176.300 -0.493 0.000 1.327 89 R CA 1.217 57.104 56.100 -0.354 0.000 1.288 89 R CB -1.143 29.053 30.300 -0.174 0.000 3.628 89 R HN 0.578 nan 8.270 nan 0.000 0.479 90 G N 4.939 113.529 108.800 -0.350 0.000 2.499 90 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 90 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 90 G C -1.071 173.784 174.900 -0.074 0.000 1.230 90 G CA 0.659 45.547 45.100 -0.352 0.000 0.813 90 G HN 0.607 nan 8.290 nan 0.000 0.542 91 P HA -0.226 nan 4.420 nan 0.000 0.222 91 P C 1.672 179.076 177.300 0.174 0.000 1.142 91 P CA 1.548 64.574 63.100 -0.123 0.000 0.788 91 P CB -0.304 31.163 31.700 -0.389 0.000 0.767 92 Y N 1.704 121.960 120.300 -0.073 0.000 2.222 92 Y HA -0.328 4.222 4.550 -0.000 0.000 0.238 92 Y C 0.950 176.891 175.900 0.069 0.000 1.319 92 Y CA 1.226 59.335 58.100 0.015 0.000 1.016 92 Y CB -2.401 36.072 38.460 0.022 0.000 0.810 92 Y HN 0.065 nan 8.280 nan 0.000 0.526 93 K N -0.225 119.900 120.400 -0.458 0.000 4.868 93 K HA -0.288 4.032 4.320 0.000 0.000 0.324 93 K C -0.842 175.491 176.600 -0.445 0.000 0.971 93 K CA 1.097 57.088 56.287 -0.492 0.000 1.034 93 K CB -2.303 30.105 32.500 -0.154 0.000 1.672 93 K HN 0.657 nan 8.250 nan 0.000 0.426 94 Y N 3.485 123.268 120.300 -0.861 0.000 2.787 94 Y HA 0.045 4.595 4.550 0.000 0.000 0.400 94 Y C 0.781 176.668 175.900 -0.020 0.000 1.388 94 Y CA 1.835 59.769 58.100 -0.276 0.000 1.814 94 Y CB -0.183 38.182 38.460 -0.159 0.000 1.241 94 Y HN 0.707 nan 8.280 nan 0.000 0.483 95 H N 1.780 120.602 119.070 -0.414 0.000 4.282 95 H HA 0.327 4.883 4.556 0.000 0.000 0.425 95 H C 1.490 176.650 175.328 -0.280 0.000 1.285 95 H CA 0.143 55.997 56.048 -0.324 0.000 0.883 95 H CB 0.028 29.686 29.762 -0.174 0.000 1.139 95 H HN 0.385 nan 8.280 nan 0.000 0.815 96 G N 1.164 109.704 108.800 -0.435 0.000 2.808 96 G HA2 -0.352 3.608 3.960 0.000 0.000 0.225 96 G HA3 -0.352 3.608 3.960 0.000 0.000 0.225 96 G C 0.179 174.973 174.900 -0.177 0.000 1.210 96 G CA 1.534 46.450 45.100 -0.307 0.000 0.777 96 G HN 0.841 nan 8.290 nan 0.000 0.640 97 R N -0.553 119.904 120.500 -0.072 0.000 2.566 97 R HA 0.331 4.671 4.340 0.000 0.000 0.273 97 R C -1.104 175.166 176.300 -0.050 0.000 0.981 97 R CA -0.013 56.080 56.100 -0.012 0.000 1.091 97 R CB 0.440 30.784 30.300 0.073 0.000 0.924 97 R HN 0.212 nan 8.270 nan 0.000 0.411 98 V N 2.637 122.530 119.914 -0.034 0.000 3.204 98 V HA 0.254 4.374 4.120 0.000 0.000 0.298 98 V C -0.756 175.314 176.094 -0.041 0.000 1.328 98 V CA -0.953 61.296 62.300 -0.085 0.000 1.035 98 V CB 2.641 34.363 31.823 -0.168 0.000 1.095 98 V HN 0.889 nan 8.190 nan 0.000 0.442 99 K N 1.907 122.252 120.400 -0.091 0.000 2.536 99 K HA 0.404 4.724 4.320 0.000 0.000 0.203 99 K C 0.408 176.960 176.600 -0.080 0.000 1.063 99 K CA 0.243 56.492 56.287 -0.062 0.000 1.063 99 K CB 1.167 33.638 32.500 -0.049 0.000 0.843 99 K HN 0.743 nan 8.250 nan 0.000 0.521 100 A N 2.319 125.088 122.820 -0.084 0.000 2.899 100 A HA 0.087 4.407 4.320 0.000 0.000 0.290 100 A C 0.090 177.650 177.584 -0.041 0.000 1.768 100 A CA 0.592 52.594 52.037 -0.058 0.000 1.304 100 A CB -0.631 18.335 19.000 -0.056 0.000 0.990 100 A HN 0.276 nan 8.150 nan 0.000 0.596 101 L N 1.211 122.413 121.223 -0.035 0.000 2.465 101 L HA 0.731 5.071 4.340 0.000 0.000 0.257 101 L C 0.525 177.386 176.870 -0.015 0.000 0.988 101 L CA -0.087 54.740 54.840 -0.021 0.000 0.827 101 L CB 1.635 43.685 42.059 -0.015 0.000 1.397 101 L HN 0.611 nan 8.230 nan 0.000 0.410 102 A N 2.122 124.936 122.820 -0.010 0.000 2.250 102 A HA 0.373 4.693 4.320 0.000 0.000 0.284 102 A C 0.748 178.331 177.584 -0.002 0.000 1.269 102 A CA 1.145 53.178 52.037 -0.006 0.000 0.834 102 A CB -0.073 18.924 19.000 -0.005 0.000 1.146 102 A HN 0.970 nan 8.150 nan 0.000 0.509 103 E N -2.448 117.753 120.200 0.001 0.000 3.388 103 E HA -0.212 4.138 4.350 0.000 0.000 0.343 103 E C 0.890 177.496 176.600 0.009 0.000 1.358 103 E CA 1.668 58.071 56.400 0.005 0.000 1.559 103 E CB -2.291 27.413 29.700 0.008 0.000 1.639 103 E HN 1.808 nan 8.360 nan 0.000 0.432 104 G N 1.137 109.945 108.800 0.014 0.000 2.224 104 G HA2 0.270 4.230 3.960 0.000 0.000 0.239 104 G HA3 0.270 4.230 3.960 0.000 0.000 0.239 104 G C 0.585 175.494 174.900 0.015 0.000 1.240 104 G CA 0.739 45.851 45.100 0.020 0.000 0.896 104 G HN 0.699 nan 8.290 nan 0.000 0.496 105 A N 3.571 126.401 122.820 0.016 0.000 2.648 105 A HA 0.217 4.537 4.320 0.000 0.000 0.269 105 A C 1.985 179.579 177.584 0.017 0.000 1.392 105 A CA -0.299 51.745 52.037 0.012 0.000 1.019 105 A CB -0.179 18.828 19.000 0.011 0.000 1.009 105 A HN 0.626 nan 8.150 nan 0.000 0.565 106 R N 0.513 121.027 120.500 0.024 0.000 2.323 106 R HA 0.027 4.367 4.340 0.000 0.000 0.198 106 R C -0.256 176.054 176.300 0.017 0.000 0.988 106 R CA 0.773 56.895 56.100 0.038 0.000 1.041 106 R CB -0.514 29.829 30.300 0.071 0.000 0.926 106 R HN 0.575 nan 8.270 nan 0.000 0.476 107 E N -1.991 118.208 120.200 -0.002 0.000 9.128 107 E HA -0.204 4.146 4.350 0.000 0.000 0.466 107 E C -0.255 176.316 176.600 -0.047 0.000 1.362 107 E CA 1.944 58.333 56.400 -0.019 0.000 2.366 107 E CB -0.841 28.850 29.700 -0.015 0.000 1.025 107 E HN 0.477 nan 8.360 nan 0.000 0.333 108 G N 0.028 108.798 108.800 -0.050 0.000 2.414 108 G HA2 0.399 4.359 3.960 0.000 0.000 0.256 108 G HA3 0.399 4.359 3.960 0.000 0.000 0.256 108 G C 0.330 175.215 174.900 -0.026 0.000 1.128 108 G CA 0.704 45.766 45.100 -0.064 0.000 0.944 108 G HN 1.396 nan 8.290 nan 0.000 0.500 109 G N 0.000 108.793 108.800 -0.012 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925