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 2wrj_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 0.000 176.579 176.600 -0.035 0.000 0.988 11 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 11 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 12 F N 1.688 121.642 119.950 0.006 0.000 2.765 12 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 12 F C 1.770 177.578 175.800 0.014 0.000 1.111 12 F CA 0.005 58.013 58.000 0.015 0.000 1.359 12 F CB -0.537 38.476 39.000 0.023 0.000 1.097 12 F HN 0.893 nan 8.300 nan 0.000 0.577 13 R N 0.443 121.106 120.500 0.271 0.000 2.944 13 R HA -0.429 3.911 4.340 -0.000 0.000 0.382 13 R C 1.284 177.754 176.300 0.284 0.000 0.737 13 R CA 2.795 59.019 56.100 0.207 0.000 0.206 13 R CB -1.979 28.375 30.300 0.089 0.000 0.584 13 R HN 0.246 nan 8.270 nan 0.000 0.227 14 V N -1.492 118.535 119.914 0.188 0.000 0.481 14 V HA -0.423 3.697 4.120 -0.000 0.000 0.092 14 V C 0.824 176.961 176.094 0.073 0.000 2.400 14 V CA 2.448 64.822 62.300 0.122 0.000 3.646 14 V CB -1.262 30.625 31.823 0.106 0.000 0.927 14 V HN 0.673 nan 8.190 nan 0.000 0.973 15 R N 1.161 121.701 120.500 0.068 0.000 2.470 15 R HA -0.267 4.073 4.340 -0.000 0.000 0.230 15 R C 0.753 177.054 176.300 0.002 0.000 0.785 15 R CA 0.910 57.025 56.100 0.025 0.000 0.566 15 R CB -1.328 28.985 30.300 0.022 0.000 1.388 15 R HN 1.038 nan 8.270 nan 0.000 0.534 16 N N -0.499 118.186 118.700 -0.025 0.000 2.322 16 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 16 N C 1.153 176.617 175.510 -0.076 0.000 1.088 16 N CA 0.035 53.059 53.050 -0.044 0.000 0.885 16 N CB 0.111 38.559 38.487 -0.066 0.000 1.013 16 N HN 0.479 nan 8.380 nan 0.000 0.472 17 R N 0.853 121.300 120.500 -0.088 0.000 2.328 17 R HA 0.108 4.448 4.340 -0.000 0.000 0.207 17 R C 0.832 177.096 176.300 -0.059 0.000 1.056 17 R CA 0.835 56.879 56.100 -0.094 0.000 1.016 17 R CB -0.758 29.484 30.300 -0.098 0.000 0.872 17 R HN 0.340 nan 8.270 nan 0.000 0.471 18 I N 0.950 121.496 120.570 -0.041 0.000 3.444 18 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 18 I C 1.654 177.756 176.117 -0.026 0.000 1.302 18 I CA 0.688 61.972 61.300 -0.028 0.000 1.368 18 I CB -0.176 37.814 38.000 -0.017 0.000 1.048 18 I HN 0.103 nan 8.210 nan 0.000 0.487 19 K N 1.919 122.298 120.400 -0.034 0.000 2.596 19 K HA 0.101 4.421 4.320 -0.000 0.000 0.211 19 K C 0.045 176.628 176.600 -0.029 0.000 1.046 19 K CA -0.242 56.028 56.287 -0.028 0.000 1.202 19 K CB 0.243 32.724 32.500 -0.031 0.000 0.925 19 K HN 0.049 nan 8.250 nan 0.000 0.486 20 R N 0.921 121.403 120.500 -0.030 0.000 2.198 20 R HA 0.197 4.537 4.340 -0.000 0.000 0.339 20 R C -0.921 175.368 176.300 -0.018 0.000 1.020 20 R CA -0.107 55.977 56.100 -0.027 0.000 0.864 20 R CB 1.233 31.512 30.300 -0.035 0.000 1.105 20 R HN -0.026 nan 8.270 nan 0.000 0.463 21 T N 0.326 114.872 114.554 -0.013 0.000 3.313 21 T HA 0.433 4.783 4.350 -0.000 0.000 0.333 21 T C 0.272 174.969 174.700 -0.005 0.000 0.904 21 T CA -0.428 61.666 62.100 -0.009 0.000 1.079 21 T CB 1.392 70.255 68.868 -0.007 0.000 1.017 21 T HN 0.701 nan 8.240 nan 0.000 0.471 22 G N 2.943 111.741 108.800 -0.004 0.000 3.034 22 G HA2 0.040 4.000 3.960 -0.000 0.000 0.222 22 G HA3 0.040 4.000 3.960 -0.000 0.000 0.222 22 G C 0.072 174.972 174.900 0.000 0.000 0.980 22 G CA -0.713 44.386 45.100 -0.001 0.000 1.008 22 G HN 0.721 nan 8.290 nan 0.000 0.632 23 R N -1.337 119.161 120.500 -0.003 0.000 3.242 23 R HA -0.160 4.180 4.340 -0.000 0.000 0.675 23 R C 0.526 176.826 176.300 -0.001 0.000 0.247 23 R CA 0.715 56.813 56.100 -0.003 0.000 2.067 23 R CB -0.529 29.771 30.300 -0.000 0.000 0.775 23 R HN 0.981 nan 8.270 nan 0.000 0.653 24 L N 0.006 121.229 121.223 -0.001 0.000 3.521 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.653 24 L C 0.894 177.762 176.870 -0.002 0.000 1.077 24 L CA 1.285 56.126 54.840 0.001 0.000 1.144 24 L CB -1.040 41.025 42.059 0.010 0.000 1.447 24 L HN 0.739 nan 8.230 nan 0.000 0.811 25 R N 2.662 123.153 120.500 -0.015 0.000 2.652 25 R HA 0.643 4.983 4.340 -0.000 0.000 0.272 25 R C 0.238 176.515 176.300 -0.039 0.000 1.162 25 R CA -0.541 55.537 56.100 -0.036 0.000 1.199 25 R CB 0.706 30.976 30.300 -0.052 0.000 1.166 25 R HN 0.506 nan 8.270 nan 0.000 0.597 26 L N 2.031 123.200 121.223 -0.090 0.000 2.440 26 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 26 L C -1.171 175.555 176.870 -0.240 0.000 1.382 26 L CA -0.279 54.497 54.840 -0.106 0.000 0.871 26 L CB 1.264 43.297 42.059 -0.043 0.000 1.052 26 L HN 0.703 nan 8.230 nan 0.000 0.509 27 S N 0.310 115.919 115.700 -0.152 0.000 2.596 27 S HA 0.596 5.066 4.470 -0.000 0.000 0.260 27 S C 0.067 174.602 174.600 -0.108 0.000 1.336 27 S CA -0.296 57.812 58.200 -0.152 0.000 0.993 27 S CB 1.679 64.834 63.200 -0.074 0.000 0.923 27 S HN 0.399 nan 8.310 nan 0.000 0.567 28 V N 0.095 119.980 119.914 -0.048 0.000 3.065 28 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 28 V C -1.296 174.937 176.094 0.231 0.000 1.412 28 V CA -0.898 61.456 62.300 0.091 0.000 1.039 28 V CB 1.818 33.684 31.823 0.073 0.000 1.077 28 V HN 0.876 nan 8.190 nan 0.000 0.473 29 F N 1.360 121.363 119.950 0.089 0.000 2.922 29 F HA 0.505 5.032 4.527 0.000 0.000 0.341 29 F C -0.878 174.997 175.800 0.124 0.000 1.140 29 F CA -0.790 57.250 58.000 0.066 0.000 1.203 29 F CB 1.040 40.030 39.000 -0.017 0.000 1.491 29 F HN 0.529 nan 8.300 nan 0.000 0.670 30 R N 4.589 125.270 120.500 0.303 0.000 2.593 30 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 30 R C -0.422 175.751 176.300 -0.212 0.000 1.300 30 R CA 0.041 56.158 56.100 0.029 0.000 1.221 30 R CB 0.556 30.913 30.300 0.094 0.000 1.157 30 R HN 0.495 nan 8.270 nan 0.000 0.555 31 S N 2.824 118.181 115.700 -0.572 0.000 2.572 31 S HA 0.058 4.528 4.470 -0.000 0.000 0.279 31 S C 1.458 175.940 174.600 -0.198 0.000 1.341 31 S CA -0.485 57.373 58.200 -0.571 0.000 1.043 31 S CB 0.464 63.360 63.200 -0.507 0.000 0.887 31 S HN 0.680 nan 8.310 nan 0.000 0.516 32 L N 3.517 124.663 121.223 -0.127 0.000 2.012 32 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 32 L C 2.671 179.501 176.870 -0.067 0.000 1.073 32 L CA 1.774 56.578 54.840 -0.060 0.000 0.748 32 L CB -0.481 41.556 42.059 -0.038 0.000 0.891 32 L HN 0.741 nan 8.230 nan 0.000 0.431 33 K N -1.296 119.031 120.400 -0.122 0.000 2.020 33 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 33 K C 0.866 177.477 176.600 0.019 0.000 1.038 33 K CA 0.743 56.956 56.287 -0.124 0.000 0.947 33 K CB 0.097 32.392 32.500 -0.341 0.000 0.744 33 K HN 0.354 nan 8.250 nan 0.000 0.442 34 H N -1.541 117.514 119.070 -0.026 0.000 3.330 34 H HA 0.504 5.060 4.556 -0.000 0.000 0.229 34 H C -0.743 174.564 175.328 -0.035 0.000 1.635 34 H CA -1.107 54.917 56.048 -0.041 0.000 1.676 34 H CB 1.674 31.392 29.762 -0.073 0.000 1.440 34 H HN 0.062 nan 8.280 nan 0.000 0.967 35 I N 0.583 121.219 120.570 0.110 0.000 2.680 35 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 35 I C -1.778 174.408 176.117 0.114 0.000 1.244 35 I CA -0.482 60.894 61.300 0.127 0.000 1.042 35 I CB 1.078 39.111 38.000 0.056 0.000 1.277 35 I HN 0.431 nan 8.210 nan 0.000 0.423 36 Y N 5.597 125.917 120.300 0.033 0.000 2.730 36 Y HA 0.957 5.507 4.550 0.000 0.000 0.325 36 Y C 0.239 176.211 175.900 0.120 0.000 1.132 36 Y CA -0.916 57.247 58.100 0.105 0.000 1.206 36 Y CB 1.630 40.206 38.460 0.193 0.000 1.390 36 Y HN 0.704 nan 8.280 nan 0.000 0.555 37 A N 0.499 123.483 122.820 0.272 0.000 2.598 37 A HA 0.527 4.847 4.320 -0.000 0.000 0.302 37 A C -1.459 176.190 177.584 0.109 0.000 0.955 37 A CA -0.902 51.230 52.037 0.157 0.000 0.734 37 A CB 0.371 19.450 19.000 0.133 0.000 1.192 37 A HN 0.691 nan 8.150 nan 0.000 0.391 38 Q N -0.084 119.757 119.800 0.067 0.000 3.252 38 Q HA 0.846 5.186 4.340 -0.000 0.000 0.324 38 Q C -0.999 175.016 176.000 0.025 0.000 0.963 38 Q CA -0.909 54.924 55.803 0.049 0.000 0.820 38 Q CB 2.014 30.780 28.738 0.046 0.000 1.497 38 Q HN 0.716 nan 8.270 nan 0.000 0.484 39 I N 1.527 122.109 120.570 0.020 0.000 2.590 39 I HA 0.364 4.534 4.170 -0.000 0.000 0.283 39 I C -1.283 174.838 176.117 0.007 0.000 1.154 39 I CA -0.093 61.214 61.300 0.012 0.000 1.067 39 I CB 1.206 39.219 38.000 0.023 0.000 1.243 39 I HN 0.400 nan 8.210 nan 0.000 0.451 40 I N 3.846 124.413 120.570 -0.004 0.000 2.982 40 I HA 0.517 4.687 4.170 -0.000 0.000 0.312 40 I C -0.879 175.234 176.117 -0.007 0.000 1.041 40 I CA -0.626 60.671 61.300 -0.005 0.000 1.053 40 I CB 2.309 40.302 38.000 -0.011 0.000 1.248 40 I HN 0.451 nan 8.210 nan 0.000 0.471 41 D N 1.382 121.778 120.400 -0.005 0.000 2.855 41 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 41 D C -1.236 175.060 176.300 -0.007 0.000 1.277 41 D CA -0.374 53.622 54.000 -0.005 0.000 0.918 41 D CB 1.454 42.254 40.800 -0.001 0.000 1.462 41 D HN 0.359 nan 8.370 nan 0.000 0.559 42 D N 1.837 122.232 120.400 -0.009 0.000 2.414 42 D HA 0.303 4.943 4.640 -0.000 0.000 0.259 42 D C 0.558 176.854 176.300 -0.007 0.000 1.269 42 D CA 0.071 54.065 54.000 -0.010 0.000 1.028 42 D CB 0.474 41.267 40.800 -0.012 0.000 1.093 42 D HN 0.599 nan 8.370 nan 0.000 0.545 43 E N -1.810 118.386 120.200 -0.007 0.000 4.278 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.339 43 E C 0.727 177.325 176.600 -0.004 0.000 0.624 43 E CA 1.009 57.406 56.400 -0.005 0.000 1.405 43 E CB -0.563 29.135 29.700 -0.004 0.000 1.797 43 E HN 0.206 nan 8.360 nan 0.000 0.400 44 K N -0.982 119.415 120.400 -0.004 0.000 2.544 44 K HA 0.176 4.496 4.320 -0.000 0.000 0.213 44 K C 0.863 177.461 176.600 -0.003 0.000 1.392 44 K CA 0.802 57.087 56.287 -0.003 0.000 0.980 44 K CB 0.986 33.485 32.500 -0.001 0.000 1.177 44 K HN 0.241 nan 8.250 nan 0.000 0.570 45 G N 2.752 111.549 108.800 -0.005 0.000 2.395 45 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 45 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 45 G C -0.120 174.779 174.900 -0.003 0.000 0.953 45 G CA 0.605 45.701 45.100 -0.006 0.000 1.207 45 G HN 0.044 nan 8.290 nan 0.000 0.503 46 V N -0.081 119.832 119.914 -0.001 0.000 2.823 46 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 46 V C 0.606 176.703 176.094 0.005 0.000 1.072 46 V CA -0.679 61.622 62.300 0.003 0.000 0.937 46 V CB 2.252 34.077 31.823 0.004 0.000 1.013 46 V HN 0.339 nan 8.190 nan 0.000 0.430 47 T N 4.927 119.486 114.554 0.009 0.000 2.738 47 T HA 0.257 4.607 4.350 -0.000 0.000 0.294 47 T C 0.815 175.524 174.700 0.015 0.000 0.914 47 T CA -0.072 62.036 62.100 0.014 0.000 1.052 47 T CB 0.438 69.319 68.868 0.021 0.000 0.897 47 T HN 0.382 nan 8.240 nan 0.000 0.522 48 L N 4.590 125.821 121.223 0.014 0.000 2.509 48 L HA 0.252 4.592 4.340 -0.000 0.000 0.222 48 L C 0.545 177.425 176.870 0.017 0.000 1.123 48 L CA 0.650 55.498 54.840 0.014 0.000 0.856 48 L CB -0.190 41.876 42.059 0.012 0.000 0.985 48 L HN 0.435 nan 8.230 nan 0.000 0.456 49 V N -2.972 116.955 119.914 0.021 0.000 3.156 49 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 49 V C -1.152 174.960 176.094 0.031 0.000 1.468 49 V CA -0.554 61.760 62.300 0.024 0.000 1.047 49 V CB 2.154 33.993 31.823 0.026 0.000 1.078 49 V HN 0.066 nan 8.190 nan 0.000 0.468 50 S N -0.626 115.093 115.700 0.032 0.000 2.606 50 S HA 0.880 5.350 4.470 -0.000 0.000 0.290 50 S C -1.052 173.565 174.600 0.028 0.000 1.103 50 S CA -0.131 58.093 58.200 0.040 0.000 0.870 50 S CB 1.435 64.662 63.200 0.044 0.000 1.077 50 S HN 2.468 nan 8.310 nan 0.000 0.448 51 A N 1.463 124.300 122.820 0.028 0.000 2.511 51 A HA 0.788 5.108 4.320 -0.000 0.000 0.292 51 A C -0.314 177.248 177.584 -0.036 0.000 1.045 51 A CA -0.514 51.519 52.037 -0.005 0.000 0.870 51 A CB 0.951 19.953 19.000 0.003 0.000 1.361 51 A HN 0.962 nan 8.150 nan 0.000 0.396 52 S N 0.190 115.816 115.700 -0.124 0.000 2.589 52 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 52 S C 1.139 175.571 174.600 -0.280 0.000 1.096 52 S CA 0.227 58.251 58.200 -0.294 0.000 0.985 52 S CB 1.240 64.107 63.200 -0.555 0.000 1.278 52 S HN 1.105 nan 8.310 nan 0.000 0.528 53 S N -0.353 115.098 115.700 -0.415 0.000 3.976 53 S HA 0.313 4.783 4.470 -0.000 0.000 0.189 53 S C 1.333 175.676 174.600 -0.429 0.000 0.917 53 S CA -0.395 57.601 58.200 -0.340 0.000 1.552 53 S CB -0.776 62.255 63.200 -0.281 0.000 0.676 53 S HN 0.485 nan 8.310 nan 0.000 0.738 54 L N 1.920 122.701 121.223 -0.737 0.000 2.265 54 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 54 L C 2.350 178.940 176.870 -0.467 0.000 1.117 54 L CA 2.267 56.685 54.840 -0.705 0.000 0.782 54 L CB -1.852 39.543 42.059 -1.106 0.000 0.914 54 L HN 0.665 nan 8.230 nan 0.000 0.441 55 A N -0.000 122.551 122.820 -0.448 0.000 1.978 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 55 A C 1.988 179.477 177.584 -0.159 0.000 1.170 55 A CA 1.508 53.438 52.037 -0.179 0.000 0.636 55 A CB -0.539 18.329 19.000 -0.221 0.000 0.810 55 A HN 0.479 nan 8.150 nan 0.000 0.448 56 L N -1.180 119.917 121.223 -0.211 0.000 2.978 56 L HA 0.213 4.553 4.340 -0.000 0.000 0.239 56 L C 0.331 177.126 176.870 -0.126 0.000 1.293 56 L CA -0.052 54.704 54.840 -0.140 0.000 1.085 56 L CB -0.044 41.934 42.059 -0.135 0.000 1.432 56 L HN 0.183 nan 8.230 nan 0.000 0.512 57 K N -1.245 119.077 120.400 -0.131 0.000 3.290 57 K HA -0.257 4.063 4.320 -0.000 0.000 0.309 57 K C 0.579 177.112 176.600 -0.111 0.000 1.207 57 K CA 1.097 57.320 56.287 -0.106 0.000 0.939 57 K CB -1.937 30.523 32.500 -0.066 0.000 1.230 57 K HN 0.420 nan 8.250 nan 0.000 0.428 58 L N 1.768 122.909 121.223 -0.136 0.000 2.472 58 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 58 L C 1.172 177.972 176.870 -0.116 0.000 1.254 58 L CA 0.653 55.423 54.840 -0.117 0.000 0.823 58 L CB 0.192 42.175 42.059 -0.128 0.000 1.096 58 L HN 0.186 nan 8.230 nan 0.000 0.521 59 K N 0.577 120.925 120.400 -0.086 0.000 2.443 59 K HA 0.011 4.331 4.320 -0.000 0.000 0.268 59 K C 0.418 176.969 176.600 -0.081 0.000 0.971 59 K CA 0.820 57.066 56.287 -0.070 0.000 0.902 59 K CB 0.043 32.512 32.500 -0.052 0.000 0.950 59 K HN 0.876 nan 8.250 nan 0.000 0.525 60 G N 2.573 111.341 108.800 -0.054 0.000 4.125 60 G HA2 0.048 4.008 3.960 -0.000 0.000 0.301 60 G HA3 0.048 4.008 3.960 -0.000 0.000 0.301 60 G C -0.384 174.505 174.900 -0.019 0.000 1.273 60 G CA -0.277 44.800 45.100 -0.037 0.000 1.095 60 G HN 0.518 nan 8.290 nan 0.000 0.582 61 N N -0.109 118.574 118.700 -0.028 0.000 2.432 61 N HA 0.391 5.131 4.740 -0.000 0.000 0.292 61 N C 0.426 175.925 175.510 -0.018 0.000 1.193 61 N CA -0.638 52.400 53.050 -0.020 0.000 0.878 61 N CB 2.020 40.492 38.487 -0.025 0.000 1.252 61 N HN -0.171 nan 8.380 nan 0.000 0.520 62 K N 0.331 120.721 120.400 -0.017 0.000 2.165 62 K HA 0.071 4.391 4.320 -0.000 0.000 0.213 62 K C 1.927 178.509 176.600 -0.030 0.000 1.036 62 K CA 1.359 57.635 56.287 -0.018 0.000 0.981 62 K CB -1.273 31.217 32.500 -0.017 0.000 1.059 62 K HN 0.761 nan 8.250 nan 0.000 0.457 63 T N 1.466 115.996 114.554 -0.040 0.000 2.544 63 T HA -0.218 4.132 4.350 -0.000 0.000 0.264 63 T C 1.738 176.408 174.700 -0.050 0.000 1.096 63 T CA 1.942 64.008 62.100 -0.056 0.000 1.181 63 T CB -0.773 68.056 68.868 -0.065 0.000 0.864 63 T HN 0.219 nan 8.240 nan 0.000 0.415 64 E N 1.404 121.579 120.200 -0.043 0.000 2.132 64 E HA -0.173 4.177 4.350 -0.000 0.000 0.218 64 E C 2.279 178.856 176.600 -0.037 0.000 1.058 64 E CA 1.403 57.780 56.400 -0.038 0.000 0.882 64 E CB -1.503 28.177 29.700 -0.033 0.000 0.774 64 E HN 0.381 nan 8.360 nan 0.000 0.467 65 V N 1.054 120.945 119.914 -0.038 0.000 2.317 65 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 65 V C 2.161 178.235 176.094 -0.033 0.000 1.065 65 V CA 2.024 64.300 62.300 -0.041 0.000 1.049 65 V CB -0.950 30.845 31.823 -0.047 0.000 0.651 65 V HN 0.485 nan 8.190 nan 0.000 0.450 66 A N -1.029 121.772 122.820 -0.031 0.000 2.272 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.213 66 A C 2.269 179.841 177.584 -0.020 0.000 1.183 66 A CA 1.365 53.390 52.037 -0.020 0.000 0.719 66 A CB -0.354 18.624 19.000 -0.036 0.000 0.771 66 A HN 0.581 nan 8.150 nan 0.000 0.484 67 R N -1.542 118.942 120.500 -0.026 0.000 2.098 67 R HA 0.070 4.410 4.340 -0.000 0.000 0.203 67 R C 2.140 178.431 176.300 -0.016 0.000 1.166 67 R CA 0.658 56.744 56.100 -0.023 0.000 1.090 67 R CB -0.586 29.697 30.300 -0.029 0.000 0.992 67 R HN 0.610 nan 8.270 nan 0.000 0.477 68 Q N 1.008 120.795 119.800 -0.022 0.000 1.967 68 Q HA -0.181 4.159 4.340 -0.000 0.000 0.210 68 Q C 2.136 178.125 176.000 -0.019 0.000 1.005 68 Q CA 2.136 57.925 55.803 -0.023 0.000 0.862 68 Q CB -0.595 28.123 28.738 -0.033 0.000 0.939 68 Q HN 0.102 nan 8.270 nan 0.000 0.417 69 V N 0.893 120.792 119.914 -0.025 0.000 2.636 69 V HA -0.250 3.870 4.120 -0.000 0.000 0.258 69 V C 1.709 177.807 176.094 0.006 0.000 1.092 69 V CA 2.247 64.534 62.300 -0.020 0.000 1.110 69 V CB -0.910 30.895 31.823 -0.029 0.000 0.685 69 V HN 0.542 nan 8.190 nan 0.000 0.481 70 G N 0.189 108.997 108.800 0.013 0.000 2.605 70 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 70 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 70 G C 1.387 176.302 174.900 0.025 0.000 1.279 70 G CA 0.528 45.646 45.100 0.031 0.000 0.831 70 G HN 0.510 nan 8.290 nan 0.000 0.560 71 R N 1.060 121.567 120.500 0.012 0.000 2.417 71 R HA 0.047 4.387 4.340 -0.000 0.000 0.220 71 R C 2.347 178.652 176.300 0.008 0.000 1.128 71 R CA 0.634 56.740 56.100 0.010 0.000 1.048 71 R CB -0.252 30.049 30.300 0.002 0.000 0.835 71 R HN 0.351 nan 8.270 nan 0.000 0.483 72 A N 1.008 123.831 122.820 0.006 0.000 1.887 72 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 72 A C 1.996 179.586 177.584 0.009 0.000 1.221 72 A CA 0.110 52.148 52.037 0.001 0.000 0.635 72 A CB -0.316 18.678 19.000 -0.010 0.000 0.881 72 A HN 0.279 nan 8.150 nan 0.000 0.456 73 L N -0.424 120.810 121.223 0.018 0.000 2.131 73 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 73 L C 2.682 179.571 176.870 0.033 0.000 1.092 73 L CA 1.373 56.230 54.840 0.028 0.000 0.759 73 L CB -0.240 41.846 42.059 0.044 0.000 0.903 73 L HN 0.409 nan 8.230 nan 0.000 0.435 74 A N -0.348 122.493 122.820 0.035 0.000 1.854 74 A HA -0.262 4.058 4.320 -0.000 0.000 0.214 74 A C 2.175 179.774 177.584 0.024 0.000 1.192 74 A CA 1.559 53.617 52.037 0.035 0.000 0.611 74 A CB -0.719 18.303 19.000 0.037 0.000 0.832 74 A HN 0.562 nan 8.150 nan 0.000 0.442 75 E N 0.240 120.451 120.200 0.017 0.000 2.065 75 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 75 E C 1.924 178.531 176.600 0.012 0.000 1.016 75 E CA 1.929 58.336 56.400 0.012 0.000 0.818 75 E CB -0.201 29.503 29.700 0.007 0.000 0.749 75 E HN 0.602 nan 8.360 nan 0.000 0.453 76 K N 0.098 120.505 120.400 0.011 0.000 2.001 76 K HA -0.244 4.076 4.320 -0.000 0.000 0.223 76 K C 2.266 178.874 176.600 0.013 0.000 1.055 76 K CA 1.744 58.038 56.287 0.011 0.000 0.965 76 K CB -0.476 32.031 32.500 0.011 0.000 0.730 76 K HN 0.257 nan 8.250 nan 0.000 0.449 77 A N 1.304 124.135 122.820 0.018 0.000 1.986 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 77 A C 2.054 179.648 177.584 0.017 0.000 1.171 77 A CA 1.441 53.490 52.037 0.019 0.000 0.640 77 A CB -0.764 18.251 19.000 0.025 0.000 0.811 77 A HN 0.270 nan 8.150 nan 0.000 0.451 78 L N -1.389 119.844 121.223 0.017 0.000 2.549 78 L HA -0.140 4.200 4.340 -0.000 0.000 0.229 78 L C 2.687 179.564 176.870 0.011 0.000 1.158 78 L CA 0.623 55.472 54.840 0.014 0.000 0.842 78 L CB -0.346 41.721 42.059 0.014 0.000 0.952 78 L HN 0.498 nan 8.230 nan 0.000 0.452 79 A N -0.469 122.358 122.820 0.010 0.000 1.973 79 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 79 A C 1.962 179.551 177.584 0.009 0.000 1.200 79 A CA 0.155 52.197 52.037 0.008 0.000 0.707 79 A CB -0.197 18.807 19.000 0.007 0.000 0.862 79 A HN 0.301 nan 8.150 nan 0.000 0.461 80 L N -0.502 120.727 121.223 0.010 0.000 2.633 80 L HA 0.073 4.413 4.340 -0.000 0.000 0.235 80 L C 1.760 178.636 176.870 0.010 0.000 1.163 80 L CA 0.754 55.600 54.840 0.010 0.000 0.859 80 L CB -0.180 41.886 42.059 0.011 0.000 0.973 80 L HN 0.629 nan 8.230 nan 0.000 0.451 81 G N -0.586 108.220 108.800 0.010 0.000 2.194 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 81 G C 0.367 175.274 174.900 0.012 0.000 0.987 81 G CA -0.342 44.764 45.100 0.010 0.000 0.635 81 G HN 0.112 nan 8.290 nan 0.000 0.520 82 I N 0.887 121.465 120.570 0.014 0.000 2.634 82 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 82 I C 1.020 177.148 176.117 0.019 0.000 1.124 82 I CA 0.830 62.140 61.300 0.017 0.000 1.417 82 I CB 1.308 39.320 38.000 0.020 0.000 1.396 82 I HN 0.375 nan 8.210 nan 0.000 0.571 83 K N 4.183 124.595 120.400 0.020 0.000 2.678 83 K HA 0.152 4.472 4.320 -0.000 0.000 0.240 83 K C -0.157 176.459 176.600 0.027 0.000 1.508 83 K CA -0.210 56.090 56.287 0.021 0.000 0.824 83 K CB 0.568 33.079 32.500 0.017 0.000 1.893 83 K HN 0.702 nan 8.250 nan 0.000 0.366 84 Q N 1.711 121.526 119.800 0.025 0.000 2.222 84 Q HA 0.488 4.828 4.340 -0.000 0.000 0.252 84 Q C 0.010 176.029 176.000 0.032 0.000 0.926 84 Q CA -0.800 55.021 55.803 0.029 0.000 0.899 84 Q CB 2.205 30.957 28.738 0.023 0.000 1.250 84 Q HN 0.230 nan 8.270 nan 0.000 0.441 85 V N -2.557 117.382 119.914 0.042 0.000 4.247 85 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 85 V C -1.177 174.948 176.094 0.052 0.000 1.570 85 V CA -0.572 61.753 62.300 0.042 0.000 0.886 85 V CB 0.794 32.646 31.823 0.047 0.000 1.146 85 V HN 1.078 nan 8.190 nan 0.000 0.470 86 A N -0.653 122.204 122.820 0.062 0.000 2.574 86 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 86 A C -1.411 176.244 177.584 0.119 0.000 1.062 86 A CA -0.399 51.686 52.037 0.079 0.000 0.686 86 A CB 1.565 20.585 19.000 0.033 0.000 1.285 86 A HN 1.168 nan 8.150 nan 0.000 0.403 87 F N 0.872 120.829 119.950 0.012 0.000 2.368 87 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 87 F C 0.751 176.550 175.800 -0.002 0.000 1.198 87 F CA 0.775 58.796 58.000 0.035 0.000 1.130 87 F CB 1.159 40.211 39.000 0.085 0.000 1.300 87 F HN 0.816 nan 8.300 nan 0.000 0.537 88 D N 0.194 119.973 120.400 -1.036 0.000 3.766 88 D HA 0.202 4.842 4.640 -0.000 0.000 0.154 88 D C -1.124 174.881 176.300 -0.491 0.000 1.496 88 D CA 0.175 53.814 54.000 -0.602 0.000 1.389 88 D CB 0.409 40.946 40.800 -0.439 0.000 1.737 88 D HN 0.418 nan 8.370 nan 0.000 0.404 89 R N -0.169 120.118 120.500 -0.355 0.000 1.383 89 R HA -0.004 4.336 4.340 -0.000 0.000 0.410 89 R C 0.574 176.834 176.300 -0.067 0.000 1.316 89 R CA 1.212 57.262 56.100 -0.083 0.000 1.123 89 R CB -1.549 28.847 30.300 0.161 0.000 3.323 89 R HN 0.488 nan 8.270 nan 0.000 0.492 90 G N 5.217 113.988 108.800 -0.047 0.000 2.808 90 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.211 90 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.211 90 G C -1.137 173.773 174.900 0.017 0.000 1.364 90 G CA 0.593 45.664 45.100 -0.048 0.000 0.824 90 G HN 0.697 nan 8.290 nan 0.000 0.630 91 P HA -0.059 nan 4.420 nan 0.000 0.269 91 P C 1.062 178.441 177.300 0.132 0.000 1.376 91 P CA 0.600 63.639 63.100 -0.101 0.000 0.775 91 P CB -0.511 30.925 31.700 -0.439 0.000 1.345 92 Y N 1.130 121.433 120.300 0.005 0.000 1.980 92 Y HA -0.310 4.240 4.550 -0.000 0.000 0.249 92 Y C 1.279 177.245 175.900 0.111 0.000 1.215 92 Y CA 1.531 59.691 58.100 0.101 0.000 1.075 92 Y CB -2.031 36.545 38.460 0.192 0.000 0.894 92 Y HN 0.011 nan 8.280 nan 0.000 0.503 93 K N -0.786 119.314 120.400 -0.500 0.000 3.162 93 K HA -0.285 4.035 4.320 -0.000 0.000 0.268 93 K C -0.680 175.726 176.600 -0.324 0.000 1.062 93 K CA 0.926 56.948 56.287 -0.442 0.000 0.769 93 K CB -2.527 29.893 32.500 -0.135 0.000 1.274 93 K HN 0.665 nan 8.250 nan 0.000 0.478 94 Y N 1.313 121.195 120.300 -0.696 0.000 2.431 94 Y HA -0.128 4.422 4.550 0.000 0.000 0.431 94 Y C 0.461 176.348 175.900 -0.021 0.000 1.249 94 Y CA 2.114 60.103 58.100 -0.186 0.000 1.726 94 Y CB -0.287 38.100 38.460 -0.122 0.000 1.185 94 Y HN 0.524 nan 8.280 nan 0.000 0.434 95 H N 2.698 121.515 119.070 -0.422 0.000 2.888 95 H HA 0.489 5.045 4.556 0.000 0.000 0.267 95 H C 0.788 175.961 175.328 -0.259 0.000 1.482 95 H CA -0.228 55.628 56.048 -0.320 0.000 1.165 95 H CB 0.309 29.971 29.762 -0.166 0.000 1.866 95 H HN 0.705 nan 8.280 nan 0.000 0.599 96 G N 0.981 108.983 108.800 -1.329 0.000 2.660 96 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.338 96 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.338 96 G C -0.105 174.551 174.900 -0.406 0.000 1.336 96 G CA 1.396 46.011 45.100 -0.808 0.000 0.990 96 G HN 1.161 nan 8.290 nan 0.000 0.537 97 R N -0.318 120.036 120.500 -0.243 0.000 2.925 97 R HA 0.165 4.505 4.340 -0.000 0.000 0.172 97 R C 0.355 176.571 176.300 -0.141 0.000 1.466 97 R CA 0.600 56.614 56.100 -0.143 0.000 1.253 97 R CB -1.782 28.478 30.300 -0.068 0.000 1.464 97 R HN 0.532 nan 8.270 nan 0.000 0.591 98 V N 2.066 121.846 119.914 -0.223 0.000 2.458 98 V HA -0.034 4.086 4.120 -0.000 0.000 0.287 98 V C 1.134 177.143 176.094 -0.141 0.000 1.009 98 V CA 0.100 62.247 62.300 -0.256 0.000 1.091 98 V CB 0.592 32.215 31.823 -0.332 0.000 0.960 98 V HN 0.467 nan 8.190 nan 0.000 0.476 99 K N 3.841 124.182 120.400 -0.098 0.000 2.699 99 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 99 K C 1.087 177.659 176.600 -0.048 0.000 1.008 99 K CA 0.275 56.550 56.287 -0.020 0.000 1.100 99 K CB -0.580 31.976 32.500 0.093 0.000 0.878 99 K HN 0.795 nan 8.250 nan 0.000 0.496 100 A N 1.995 124.765 122.820 -0.085 0.000 2.625 100 A HA 0.028 4.348 4.320 -0.000 0.000 0.289 100 A C 0.214 177.783 177.584 -0.026 0.000 1.411 100 A CA 0.125 52.129 52.037 -0.055 0.000 1.035 100 A CB -1.155 17.812 19.000 -0.055 0.000 0.992 100 A HN 0.335 nan 8.150 nan 0.000 0.580 101 L N -0.591 120.627 121.223 -0.010 0.000 2.354 101 L HA 0.923 5.263 4.340 -0.000 0.000 0.269 101 L C 0.648 177.523 176.870 0.009 0.000 1.005 101 L CA -0.393 54.449 54.840 0.003 0.000 0.819 101 L CB 0.555 42.624 42.059 0.017 0.000 1.311 101 L HN 0.426 nan 8.230 nan 0.000 0.423 102 A N 0.569 123.393 122.820 0.007 0.000 2.532 102 A HA 0.172 4.492 4.320 -0.000 0.000 0.180 102 A C 0.876 178.469 177.584 0.016 0.000 1.274 102 A CA 1.099 53.142 52.037 0.009 0.000 0.785 102 A CB -0.818 18.186 19.000 0.006 0.000 0.945 102 A HN 0.961 nan 8.150 nan 0.000 0.536 103 E N -1.357 118.853 120.200 0.016 0.000 3.690 103 E HA -0.274 4.076 4.350 -0.000 0.000 0.334 103 E C 0.952 177.567 176.600 0.026 0.000 1.573 103 E CA 1.515 57.927 56.400 0.020 0.000 2.133 103 E CB -1.992 27.722 29.700 0.023 0.000 1.887 103 E HN 1.765 nan 8.360 nan 0.000 0.425 104 G N 0.694 109.514 108.800 0.033 0.000 2.866 104 G HA2 0.007 3.967 3.960 -0.000 0.000 0.339 104 G HA3 0.007 3.967 3.960 -0.000 0.000 0.339 104 G C 0.699 175.620 174.900 0.036 0.000 0.181 104 G CA 0.989 46.113 45.100 0.039 0.000 1.226 104 G HN 0.915 nan 8.290 nan 0.000 0.395 105 A N 3.971 126.808 122.820 0.028 0.000 2.150 105 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 105 A C 2.219 179.820 177.584 0.029 0.000 1.356 105 A CA 0.868 52.919 52.037 0.024 0.000 1.145 105 A CB -0.236 18.775 19.000 0.018 0.000 0.826 105 A HN 0.720 nan 8.150 nan 0.000 0.524 106 R N 0.365 120.889 120.500 0.040 0.000 2.081 106 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 106 R C 0.030 176.355 176.300 0.041 0.000 1.131 106 R CA 1.713 57.844 56.100 0.051 0.000 0.960 106 R CB -0.311 30.038 30.300 0.082 0.000 0.856 106 R HN 0.640 nan 8.270 nan 0.000 0.436 107 E N -4.288 115.932 120.200 0.033 0.000 6.725 107 E HA -0.065 4.285 4.350 -0.000 0.000 0.546 107 E C -0.524 176.082 176.600 0.010 0.000 1.199 107 E CA 1.081 57.492 56.400 0.018 0.000 2.870 107 E CB -1.207 28.501 29.700 0.013 0.000 0.835 107 E HN 0.470 nan 8.360 nan 0.000 0.262 108 G N 0.679 109.474 108.800 -0.008 0.000 2.350 108 G HA2 0.282 4.242 3.960 -0.000 0.000 0.298 108 G HA3 0.282 4.242 3.960 -0.000 0.000 0.298 108 G C 0.471 175.355 174.900 -0.027 0.000 1.037 108 G CA 1.260 46.340 45.100 -0.034 0.000 1.074 108 G HN 1.444 nan 8.290 nan 0.000 0.511 109 G N 0.000 108.797 108.800 -0.005 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