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 2wrl_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 0.000 176.578 176.600 -0.037 0.000 0.988 11 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 11 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 12 F N 1.607 121.560 119.950 0.005 0.000 2.765 12 F HA 0.225 4.752 4.527 0.000 0.000 0.302 12 F C 1.773 177.581 175.800 0.013 0.000 1.111 12 F CA -0.000 58.008 58.000 0.014 0.000 1.359 12 F CB -0.530 38.483 39.000 0.022 0.000 1.097 12 F HN 0.895 nan 8.300 nan 0.000 0.577 13 R N 0.461 121.123 120.500 0.269 0.000 2.944 13 R HA -0.429 3.911 4.340 0.000 0.000 0.382 13 R C 1.277 177.747 176.300 0.283 0.000 0.737 13 R CA 2.813 59.038 56.100 0.207 0.000 0.206 13 R CB -1.974 28.378 30.300 0.088 0.000 0.584 13 R HN 0.246 nan 8.270 nan 0.000 0.227 14 V N -1.509 118.517 119.914 0.188 0.000 0.481 14 V HA -0.424 3.696 4.120 0.000 0.000 0.092 14 V C 0.832 176.970 176.094 0.073 0.000 2.400 14 V CA 2.465 64.839 62.300 0.123 0.000 3.646 14 V CB -1.273 30.615 31.823 0.108 0.000 0.927 14 V HN 0.676 nan 8.190 nan 0.000 0.973 15 R N 1.166 121.707 120.500 0.068 0.000 2.470 15 R HA -0.267 4.073 4.340 0.000 0.000 0.230 15 R C 0.749 177.051 176.300 0.002 0.000 0.785 15 R CA 0.906 57.021 56.100 0.025 0.000 0.566 15 R CB -1.337 28.977 30.300 0.022 0.000 1.388 15 R HN 1.039 nan 8.270 nan 0.000 0.534 16 N N -0.496 118.189 118.700 -0.024 0.000 2.322 16 N HA -0.073 4.667 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 0.046 53.069 53.050 -0.044 0.000 0.885 16 N CB 0.112 38.560 38.487 -0.065 0.000 1.013 16 N HN 0.482 nan 8.380 nan 0.000 0.472 17 R N 0.849 121.296 120.500 -0.088 0.000 2.328 17 R HA 0.108 4.448 4.340 0.000 0.000 0.207 17 R C 0.834 177.098 176.300 -0.059 0.000 1.056 17 R CA 0.828 56.871 56.100 -0.094 0.000 1.016 17 R CB -0.752 29.490 30.300 -0.097 0.000 0.872 17 R HN 0.341 nan 8.270 nan 0.000 0.471 18 I N 0.944 121.490 120.570 -0.041 0.000 3.444 18 I HA -0.033 4.137 4.170 0.000 0.000 0.287 18 I C 1.663 177.764 176.117 -0.026 0.000 1.302 18 I CA 0.684 61.967 61.300 -0.028 0.000 1.368 18 I CB -0.175 37.815 38.000 -0.017 0.000 1.048 18 I HN 0.105 nan 8.210 nan 0.000 0.487 19 K N 1.901 122.280 120.400 -0.035 0.000 2.520 19 K HA 0.099 4.419 4.320 0.000 0.000 0.205 19 K C 0.059 176.642 176.600 -0.029 0.000 1.035 19 K CA -0.243 56.027 56.287 -0.028 0.000 1.188 19 K CB 0.248 32.728 32.500 -0.032 0.000 0.894 19 K HN 0.047 nan 8.250 nan 0.000 0.497 20 R N 0.921 121.403 120.500 -0.031 0.000 2.198 20 R HA 0.195 4.535 4.340 0.000 0.000 0.339 20 R C -0.915 175.374 176.300 -0.018 0.000 1.020 20 R CA -0.097 55.987 56.100 -0.028 0.000 0.864 20 R CB 1.229 31.508 30.300 -0.035 0.000 1.105 20 R HN -0.025 nan 8.270 nan 0.000 0.463 21 T N 0.335 114.881 114.554 -0.013 0.000 3.509 21 T HA 0.432 4.782 4.350 0.000 0.000 0.330 21 T C 0.270 174.966 174.700 -0.006 0.000 0.851 21 T CA -0.420 61.675 62.100 -0.009 0.000 1.057 21 T CB 1.390 70.254 68.868 -0.007 0.000 1.023 21 T HN 0.701 nan 8.240 nan 0.000 0.470 22 G N 2.938 111.736 108.800 -0.004 0.000 3.034 22 G HA2 0.038 3.998 3.960 0.000 0.000 0.222 22 G HA3 0.038 3.998 3.960 0.000 0.000 0.222 22 G C 0.082 174.982 174.900 -0.000 0.000 0.980 22 G CA -0.688 44.411 45.100 -0.001 0.000 1.008 22 G HN 0.723 nan 8.290 nan 0.000 0.632 23 R N -1.374 119.124 120.500 -0.003 0.000 3.242 23 R HA -0.162 4.178 4.340 0.000 0.000 0.675 23 R C 0.539 176.839 176.300 -0.001 0.000 0.247 23 R CA 0.709 56.808 56.100 -0.003 0.000 2.067 23 R CB -0.555 29.745 30.300 -0.001 0.000 0.775 23 R HN 0.974 nan 8.270 nan 0.000 0.653 24 L N 0.048 121.270 121.223 -0.001 0.000 3.521 24 L HA -0.217 4.123 4.340 0.000 0.000 0.653 24 L C 0.903 177.772 176.870 -0.002 0.000 1.077 24 L CA 1.302 56.143 54.840 0.002 0.000 1.144 24 L CB -1.060 41.005 42.059 0.010 0.000 1.447 24 L HN 0.729 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 0.639 4.979 4.340 0.000 0.000 0.272 25 R C 0.234 176.511 176.300 -0.038 0.000 1.162 25 R CA -0.543 55.536 56.100 -0.036 0.000 1.199 25 R CB 0.706 30.975 30.300 -0.051 0.000 1.166 25 R HN 0.505 nan 8.270 nan 0.000 0.597 26 L N 2.039 123.208 121.223 -0.089 0.000 2.420 26 L HA 0.283 4.623 4.340 0.000 0.000 0.260 26 L C -1.163 175.564 176.870 -0.238 0.000 1.508 26 L CA -0.281 54.496 54.840 -0.106 0.000 0.835 26 L CB 1.261 43.294 42.059 -0.043 0.000 1.018 26 L HN 0.705 nan 8.230 nan 0.000 0.520 27 S N 0.299 115.909 115.700 -0.150 0.000 2.596 27 S HA 0.588 5.058 4.470 0.000 0.000 0.260 27 S C 0.060 174.596 174.600 -0.107 0.000 1.336 27 S CA -0.296 57.814 58.200 -0.150 0.000 0.993 27 S CB 1.662 64.820 63.200 -0.071 0.000 0.923 27 S HN 0.394 nan 8.310 nan 0.000 0.567 28 V N 0.141 120.027 119.914 -0.047 0.000 3.080 28 V HA 0.671 4.791 4.120 0.000 0.000 0.311 28 V C -1.287 174.947 176.094 0.233 0.000 1.389 28 V CA -0.901 61.455 62.300 0.093 0.000 1.049 28 V CB 1.846 33.715 31.823 0.077 0.000 1.078 28 V HN 0.877 nan 8.190 nan 0.000 0.468 29 F N 1.385 121.388 119.950 0.088 0.000 2.925 29 F HA 0.505 5.032 4.527 0.000 0.000 0.347 29 F C -0.864 175.008 175.800 0.120 0.000 1.187 29 F CA -0.790 57.248 58.000 0.064 0.000 1.189 29 F CB 1.038 40.028 39.000 -0.018 0.000 1.479 29 F HN 0.531 nan 8.300 nan 0.000 0.645 30 R N 4.590 125.279 120.500 0.315 0.000 2.870 30 R HA 0.256 4.596 4.340 0.000 0.000 0.254 30 R C -0.408 175.770 176.300 -0.203 0.000 1.392 30 R CA 0.046 56.166 56.100 0.034 0.000 1.322 30 R CB 0.522 30.880 30.300 0.096 0.000 1.205 30 R HN 0.495 nan 8.270 nan 0.000 0.597 31 S N 2.804 118.159 115.700 -0.575 0.000 2.572 31 S HA 0.054 4.524 4.470 0.000 0.000 0.279 31 S C 1.463 175.946 174.600 -0.196 0.000 1.341 31 S CA -0.478 57.380 58.200 -0.571 0.000 1.043 31 S CB 0.459 63.350 63.200 -0.516 0.000 0.887 31 S HN 0.679 nan 8.310 nan 0.000 0.516 32 L N 3.547 124.695 121.223 -0.125 0.000 2.012 32 L HA -0.133 4.207 4.340 0.000 0.000 0.210 32 L C 2.670 179.499 176.870 -0.067 0.000 1.073 32 L CA 1.784 56.588 54.840 -0.060 0.000 0.748 32 L CB -0.485 41.552 42.059 -0.037 0.000 0.891 32 L HN 0.742 nan 8.230 nan 0.000 0.431 33 K N -1.275 119.052 120.400 -0.122 0.000 1.991 33 K HA -0.004 4.316 4.320 0.000 0.000 0.208 33 K C 0.868 177.476 176.600 0.013 0.000 1.038 33 K CA 0.740 56.951 56.287 -0.127 0.000 0.943 33 K CB 0.091 32.384 32.500 -0.344 0.000 0.736 33 K HN 0.351 nan 8.250 nan 0.000 0.440 34 H N -1.524 117.531 119.070 -0.025 0.000 3.330 34 H HA 0.504 5.060 4.556 0.000 0.000 0.229 34 H C -0.735 174.574 175.328 -0.032 0.000 1.635 34 H CA -1.099 54.927 56.048 -0.038 0.000 1.676 34 H CB 1.666 31.389 29.762 -0.065 0.000 1.440 34 H HN 0.066 nan 8.280 nan 0.000 0.967 35 I N 0.605 121.244 120.570 0.116 0.000 2.685 35 I HA 0.199 4.369 4.170 0.000 0.000 0.289 35 I C -1.774 174.414 176.117 0.119 0.000 1.292 35 I CA -0.477 60.901 61.300 0.129 0.000 1.050 35 I CB 1.052 39.086 38.000 0.057 0.000 1.301 35 I HN 0.431 nan 8.210 nan 0.000 0.425 36 Y N 5.608 125.926 120.300 0.030 0.000 2.730 36 Y HA 0.957 5.507 4.550 0.000 0.000 0.325 36 Y C 0.246 176.218 175.900 0.120 0.000 1.132 36 Y CA -0.927 57.234 58.100 0.103 0.000 1.206 36 Y CB 1.614 40.187 38.460 0.189 0.000 1.390 36 Y HN 0.701 nan 8.280 nan 0.000 0.555 37 A N 0.478 123.462 122.820 0.273 0.000 2.598 37 A HA 0.526 4.846 4.320 0.000 0.000 0.302 37 A C -1.461 176.190 177.584 0.111 0.000 0.955 37 A CA -0.904 51.228 52.037 0.159 0.000 0.734 37 A CB 0.365 19.446 19.000 0.135 0.000 1.192 37 A HN 0.690 nan 8.150 nan 0.000 0.391 38 Q N -0.079 119.763 119.800 0.069 0.000 3.252 38 Q HA 0.848 5.188 4.340 0.000 0.000 0.324 38 Q C -0.998 175.018 176.000 0.026 0.000 0.963 38 Q CA -0.913 54.920 55.803 0.050 0.000 0.820 38 Q CB 2.017 30.783 28.738 0.047 0.000 1.497 38 Q HN 0.717 nan 8.270 nan 0.000 0.484 39 I N 1.528 122.111 120.570 0.020 0.000 2.590 39 I HA 0.366 4.536 4.170 0.000 0.000 0.283 39 I C -1.291 174.830 176.117 0.007 0.000 1.154 39 I CA -0.102 61.206 61.300 0.012 0.000 1.067 39 I CB 1.221 39.235 38.000 0.023 0.000 1.243 39 I HN 0.403 nan 8.210 nan 0.000 0.451 40 I N 3.861 124.429 120.570 -0.003 0.000 3.023 40 I HA 0.519 4.689 4.170 0.000 0.000 0.312 40 I C -0.896 175.218 176.117 -0.006 0.000 1.056 40 I CA -0.631 60.666 61.300 -0.004 0.000 1.033 40 I CB 2.332 40.325 38.000 -0.011 0.000 1.233 40 I HN 0.451 nan 8.210 nan 0.000 0.462 41 D N 1.418 121.815 120.400 -0.005 0.000 2.855 41 D HA 0.332 4.972 4.640 0.000 0.000 0.241 41 D C -1.231 175.065 176.300 -0.007 0.000 1.277 41 D CA -0.370 53.627 54.000 -0.005 0.000 0.918 41 D CB 1.462 42.261 40.800 -0.001 0.000 1.462 41 D HN 0.362 nan 8.370 nan 0.000 0.559 42 D N 1.836 122.230 120.400 -0.009 0.000 2.414 42 D HA 0.305 4.945 4.640 0.000 0.000 0.259 42 D C 0.554 176.850 176.300 -0.007 0.000 1.269 42 D CA 0.059 54.054 54.000 -0.009 0.000 1.028 42 D CB 0.473 41.265 40.800 -0.012 0.000 1.093 42 D HN 0.600 nan 8.370 nan 0.000 0.545 43 E N -1.818 118.378 120.200 -0.007 0.000 4.129 43 E HA -0.246 4.104 4.350 0.000 0.000 0.360 43 E C 0.724 177.321 176.600 -0.004 0.000 0.598 43 E CA 1.006 57.403 56.400 -0.005 0.000 1.308 43 E CB -0.562 29.136 29.700 -0.004 0.000 1.777 43 E HN 0.204 nan 8.360 nan 0.000 0.397 44 K N -1.007 119.391 120.400 -0.004 0.000 2.574 44 K HA 0.175 4.495 4.320 0.000 0.000 0.215 44 K C 0.868 177.466 176.600 -0.003 0.000 1.485 44 K CA 0.802 57.088 56.287 -0.002 0.000 1.006 44 K CB 0.976 33.475 32.500 -0.001 0.000 1.254 44 K HN 0.241 nan 8.250 nan 0.000 0.580 45 G N 2.754 111.551 108.800 -0.005 0.000 2.395 45 G HA2 -0.219 3.741 3.960 0.000 0.000 0.292 45 G HA3 -0.219 3.741 3.960 0.000 0.000 0.292 45 G C -0.109 174.790 174.900 -0.003 0.000 0.953 45 G CA 0.616 45.712 45.100 -0.006 0.000 1.207 45 G HN 0.045 nan 8.290 nan 0.000 0.503 46 V N -0.127 119.787 119.914 -0.001 0.000 2.823 46 V HA 0.589 4.709 4.120 0.000 0.000 0.312 46 V C 0.617 176.714 176.094 0.005 0.000 1.072 46 V CA -0.674 61.628 62.300 0.003 0.000 0.937 46 V CB 2.236 34.062 31.823 0.004 0.000 1.013 46 V HN 0.331 nan 8.190 nan 0.000 0.430 47 T N 4.951 119.511 114.554 0.010 0.000 2.738 47 T HA 0.253 4.603 4.350 0.000 0.000 0.294 47 T C 0.827 175.536 174.700 0.015 0.000 0.914 47 T CA -0.073 62.036 62.100 0.014 0.000 1.052 47 T CB 0.422 69.303 68.868 0.022 0.000 0.897 47 T HN 0.383 nan 8.240 nan 0.000 0.522 48 L N 4.587 125.818 121.223 0.014 0.000 2.492 48 L HA 0.246 4.586 4.340 0.000 0.000 0.223 48 L C 0.552 177.432 176.870 0.017 0.000 1.132 48 L CA 0.660 55.508 54.840 0.014 0.000 0.850 48 L CB -0.188 41.878 42.059 0.012 0.000 0.966 48 L HN 0.434 nan 8.230 nan 0.000 0.454 49 V N -2.969 116.958 119.914 0.021 0.000 3.230 49 V HA 0.785 4.905 4.120 0.000 0.000 0.302 49 V C -1.142 174.971 176.094 0.031 0.000 1.421 49 V CA -0.559 61.755 62.300 0.024 0.000 1.065 49 V CB 2.164 34.002 31.823 0.026 0.000 1.097 49 V HN 0.065 nan 8.190 nan 0.000 0.460 50 S N -0.606 115.113 115.700 0.031 0.000 2.578 50 S HA 0.882 5.352 4.470 0.000 0.000 0.285 50 S C -1.048 173.568 174.600 0.027 0.000 1.126 50 S CA -0.130 58.093 58.200 0.040 0.000 0.878 50 S CB 1.456 64.683 63.200 0.044 0.000 1.091 50 S HN 2.458 nan 8.310 nan 0.000 0.450 51 A N 1.480 124.316 122.820 0.027 0.000 2.511 51 A HA 0.785 5.105 4.320 0.000 0.000 0.292 51 A C -0.313 177.248 177.584 -0.038 0.000 1.045 51 A CA -0.520 51.514 52.037 -0.007 0.000 0.870 51 A CB 0.939 19.940 19.000 0.003 0.000 1.361 51 A HN 0.954 nan 8.150 nan 0.000 0.396 52 S N 0.199 115.823 115.700 -0.127 0.000 2.589 52 S HA 0.794 5.264 4.470 0.000 0.000 0.272 52 S C 1.136 175.567 174.600 -0.282 0.000 1.096 52 S CA 0.224 58.244 58.200 -0.300 0.000 0.985 52 S CB 1.247 64.109 63.200 -0.563 0.000 1.278 52 S HN 1.101 nan 8.310 nan 0.000 0.528 53 S N -0.361 115.089 115.700 -0.417 0.000 3.976 53 S HA 0.312 4.782 4.470 0.000 0.000 0.189 53 S C 1.335 175.677 174.600 -0.430 0.000 0.917 53 S CA -0.398 57.598 58.200 -0.339 0.000 1.552 53 S CB -0.777 62.256 63.200 -0.278 0.000 0.676 53 S HN 0.487 nan 8.310 nan 0.000 0.738 54 L N 1.926 122.706 121.223 -0.738 0.000 2.265 54 L HA 0.060 4.400 4.340 0.000 0.000 0.215 54 L C 2.343 178.928 176.870 -0.474 0.000 1.117 54 L CA 2.276 56.690 54.840 -0.710 0.000 0.782 54 L CB -1.850 39.537 42.059 -1.121 0.000 0.914 54 L HN 0.665 nan 8.230 nan 0.000 0.441 55 A N -0.010 122.536 122.820 -0.456 0.000 1.978 55 A HA -0.201 4.119 4.320 0.000 0.000 0.220 55 A C 1.985 179.471 177.584 -0.162 0.000 1.170 55 A CA 1.491 53.416 52.037 -0.186 0.000 0.636 55 A CB -0.532 18.328 19.000 -0.233 0.000 0.810 55 A HN 0.478 nan 8.150 nan 0.000 0.448 56 L N -1.160 119.935 121.223 -0.214 0.000 2.978 56 L HA 0.214 4.554 4.340 0.000 0.000 0.239 56 L C 0.328 177.122 176.870 -0.127 0.000 1.293 56 L CA -0.055 54.700 54.840 -0.142 0.000 1.085 56 L CB -0.047 41.930 42.059 -0.137 0.000 1.432 56 L HN 0.182 nan 8.230 nan 0.000 0.512 57 K N -1.230 119.091 120.400 -0.132 0.000 3.290 57 K HA -0.257 4.064 4.320 0.000 0.000 0.309 57 K C 0.575 177.108 176.600 -0.112 0.000 1.207 57 K CA 1.083 57.306 56.287 -0.107 0.000 0.939 57 K CB -1.934 30.526 32.500 -0.067 0.000 1.230 57 K HN 0.419 nan 8.250 nan 0.000 0.428 58 L N 1.770 122.911 121.223 -0.136 0.000 2.472 58 L HA 0.044 4.384 4.340 0.000 0.000 0.273 58 L C 1.168 177.969 176.870 -0.116 0.000 1.254 58 L CA 0.648 55.418 54.840 -0.117 0.000 0.823 58 L CB 0.195 42.177 42.059 -0.128 0.000 1.096 58 L HN 0.185 nan 8.230 nan 0.000 0.521 59 K N 0.648 120.997 120.400 -0.085 0.000 2.443 59 K HA 0.006 4.326 4.320 0.000 0.000 0.268 59 K C 0.414 176.966 176.600 -0.079 0.000 0.971 59 K CA 0.824 57.069 56.287 -0.069 0.000 0.902 59 K CB 0.045 32.514 32.500 -0.051 0.000 0.950 59 K HN 0.878 nan 8.250 nan 0.000 0.525 60 G N 2.614 111.383 108.800 -0.052 0.000 4.125 60 G HA2 0.050 4.010 3.960 0.000 0.000 0.301 60 G HA3 0.050 4.010 3.960 0.000 0.000 0.301 60 G C -0.389 174.501 174.900 -0.018 0.000 1.273 60 G CA -0.277 44.802 45.100 -0.035 0.000 1.095 60 G HN 0.519 nan 8.290 nan 0.000 0.582 61 N N -0.147 118.537 118.700 -0.026 0.000 2.457 61 N HA 0.397 5.137 4.740 0.000 0.000 0.290 61 N C 0.412 175.912 175.510 -0.017 0.000 1.232 61 N CA -0.642 52.397 53.050 -0.019 0.000 0.852 61 N CB 2.039 40.511 38.487 -0.025 0.000 1.313 61 N HN -0.171 nan 8.380 nan 0.000 0.522 62 K N 0.299 120.689 120.400 -0.016 0.000 2.165 62 K HA 0.079 4.399 4.320 0.000 0.000 0.213 62 K C 1.924 178.506 176.600 -0.030 0.000 1.036 62 K CA 1.343 57.619 56.287 -0.017 0.000 0.981 62 K CB -1.281 31.209 32.500 -0.017 0.000 1.059 62 K HN 0.762 nan 8.250 nan 0.000 0.457 63 T N 1.478 116.008 114.554 -0.040 0.000 2.544 63 T HA -0.218 4.132 4.350 0.000 0.000 0.264 63 T C 1.735 176.405 174.700 -0.050 0.000 1.096 63 T CA 1.944 64.011 62.100 -0.055 0.000 1.181 63 T CB -0.770 68.059 68.868 -0.065 0.000 0.864 63 T HN 0.218 nan 8.240 nan 0.000 0.415 64 E N 1.401 121.576 120.200 -0.043 0.000 2.149 64 E HA -0.172 4.178 4.350 0.000 0.000 0.215 64 E C 2.278 178.855 176.600 -0.037 0.000 1.055 64 E CA 1.393 57.770 56.400 -0.038 0.000 0.870 64 E CB -1.502 28.179 29.700 -0.033 0.000 0.764 64 E HN 0.384 nan 8.360 nan 0.000 0.463 65 V N 1.047 120.938 119.914 -0.038 0.000 2.317 65 V HA -0.342 3.778 4.120 0.000 0.000 0.251 65 V C 2.156 178.230 176.094 -0.033 0.000 1.065 65 V CA 2.013 64.289 62.300 -0.040 0.000 1.049 65 V CB -0.944 30.851 31.823 -0.046 0.000 0.651 65 V HN 0.483 nan 8.190 nan 0.000 0.450 66 A N -1.030 121.772 122.820 -0.030 0.000 2.272 66 A HA -0.153 4.167 4.320 0.000 0.000 0.213 66 A C 2.267 179.839 177.584 -0.020 0.000 1.183 66 A CA 1.338 53.363 52.037 -0.020 0.000 0.719 66 A CB -0.350 18.628 19.000 -0.036 0.000 0.771 66 A HN 0.578 nan 8.150 nan 0.000 0.484 67 R N -1.523 118.961 120.500 -0.026 0.000 2.098 67 R HA 0.070 4.410 4.340 0.000 0.000 0.203 67 R C 2.137 178.427 176.300 -0.016 0.000 1.166 67 R CA 0.663 56.749 56.100 -0.023 0.000 1.090 67 R CB -0.595 29.687 30.300 -0.030 0.000 0.992 67 R HN 0.610 nan 8.270 nan 0.000 0.477 68 Q N 1.014 120.801 119.800 -0.022 0.000 1.967 68 Q HA -0.178 4.162 4.340 0.000 0.000 0.210 68 Q C 2.137 178.126 176.000 -0.019 0.000 1.005 68 Q CA 2.128 57.917 55.803 -0.023 0.000 0.862 68 Q CB -0.596 28.123 28.738 -0.032 0.000 0.939 68 Q HN 0.103 nan 8.270 nan 0.000 0.417 69 V N 0.912 120.811 119.914 -0.025 0.000 2.636 69 V HA -0.250 3.870 4.120 0.000 0.000 0.258 69 V C 1.712 177.810 176.094 0.006 0.000 1.092 69 V CA 2.251 64.538 62.300 -0.021 0.000 1.110 69 V CB -0.918 30.887 31.823 -0.029 0.000 0.685 69 V HN 0.541 nan 8.190 nan 0.000 0.481 70 G N 0.211 109.019 108.800 0.013 0.000 2.616 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 70 G C 1.386 176.301 174.900 0.024 0.000 1.284 70 G CA 0.539 45.657 45.100 0.031 0.000 0.823 70 G HN 0.511 nan 8.290 nan 0.000 0.569 71 R N 1.062 121.569 120.500 0.012 0.000 2.417 71 R HA 0.044 4.384 4.340 0.000 0.000 0.220 71 R C 2.342 178.646 176.300 0.008 0.000 1.128 71 R CA 0.635 56.741 56.100 0.010 0.000 1.048 71 R CB -0.257 30.044 30.300 0.002 0.000 0.835 71 R HN 0.352 nan 8.270 nan 0.000 0.483 72 A N 1.019 123.842 122.820 0.006 0.000 1.881 72 A HA 0.031 4.351 4.320 0.000 0.000 0.210 72 A C 1.996 179.586 177.584 0.009 0.000 1.239 72 A CA 0.098 52.135 52.037 0.001 0.000 0.629 72 A CB -0.331 18.663 19.000 -0.010 0.000 0.906 72 A HN 0.277 nan 8.150 nan 0.000 0.460 73 L N -0.400 120.834 121.223 0.018 0.000 2.131 73 L HA -0.130 4.210 4.340 0.000 0.000 0.210 73 L C 2.686 179.576 176.870 0.032 0.000 1.092 73 L CA 1.399 56.255 54.840 0.027 0.000 0.759 73 L CB -0.243 41.843 42.059 0.044 0.000 0.903 73 L HN 0.412 nan 8.230 nan 0.000 0.435 74 A N -0.359 122.482 122.820 0.035 0.000 1.854 74 A HA -0.264 4.056 4.320 0.000 0.000 0.214 74 A C 2.176 179.774 177.584 0.024 0.000 1.192 74 A CA 1.563 53.621 52.037 0.035 0.000 0.611 74 A CB -0.725 18.297 19.000 0.037 0.000 0.832 74 A HN 0.564 nan 8.150 nan 0.000 0.442 75 E N 0.237 120.447 120.200 0.017 0.000 2.065 75 E HA -0.306 4.044 4.350 0.000 0.000 0.201 75 E C 1.922 178.529 176.600 0.012 0.000 1.016 75 E CA 1.925 58.332 56.400 0.012 0.000 0.818 75 E CB -0.199 29.505 29.700 0.007 0.000 0.749 75 E HN 0.603 nan 8.360 nan 0.000 0.453 76 K N 0.101 120.508 120.400 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 1.741 58.034 56.287 0.011 0.000 0.965 76 K CB -0.480 32.026 32.500 0.011 0.000 0.730 76 K HN 0.256 nan 8.250 nan 0.000 0.449 77 A N 1.310 124.141 122.820 0.018 0.000 1.986 77 A HA -0.169 4.151 4.320 0.000 0.000 0.220 77 A C 2.058 179.652 177.584 0.017 0.000 1.171 77 A CA 1.462 53.511 52.037 0.019 0.000 0.640 77 A CB -0.776 18.239 19.000 0.025 0.000 0.811 77 A HN 0.273 nan 8.150 nan 0.000 0.451 78 L N -1.399 119.834 121.223 0.017 0.000 2.549 78 L HA -0.139 4.201 4.340 0.000 0.000 0.229 78 L C 2.692 179.568 176.870 0.011 0.000 1.158 78 L CA 0.627 55.475 54.840 0.014 0.000 0.842 78 L CB -0.345 41.722 42.059 0.014 0.000 0.952 78 L HN 0.497 nan 8.230 nan 0.000 0.452 79 A N -0.478 122.348 122.820 0.010 0.000 1.973 79 A HA 0.095 4.415 4.320 0.000 0.000 0.210 79 A C 1.965 179.554 177.584 0.009 0.000 1.200 79 A CA 0.165 52.207 52.037 0.008 0.000 0.707 79 A CB -0.188 18.817 19.000 0.007 0.000 0.862 79 A HN 0.304 nan 8.150 nan 0.000 0.461 80 L N -0.538 120.691 121.223 0.010 0.000 2.622 80 L HA 0.084 4.424 4.340 0.000 0.000 0.233 80 L C 1.752 178.628 176.870 0.010 0.000 1.156 80 L CA 0.749 55.595 54.840 0.010 0.000 0.866 80 L CB -0.158 41.908 42.059 0.011 0.000 0.980 80 L HN 0.623 nan 8.230 nan 0.000 0.448 81 G N -0.559 108.247 108.800 0.010 0.000 2.194 81 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 81 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 81 G C 0.357 175.264 174.900 0.012 0.000 0.987 81 G CA -0.358 44.748 45.100 0.010 0.000 0.635 81 G HN 0.111 nan 8.290 nan 0.000 0.520 82 I N 0.875 121.454 120.570 0.014 0.000 2.634 82 I HA 0.369 4.539 4.170 0.000 0.000 0.284 82 I C 1.006 177.135 176.117 0.019 0.000 1.124 82 I CA 0.779 62.089 61.300 0.017 0.000 1.417 82 I CB 1.315 39.327 38.000 0.020 0.000 1.396 82 I HN 0.370 nan 8.210 nan 0.000 0.571 83 K N 4.231 124.643 120.400 0.020 0.000 2.678 83 K HA 0.155 4.475 4.320 0.000 0.000 0.240 83 K C -0.155 176.461 176.600 0.027 0.000 1.508 83 K CA -0.214 56.085 56.287 0.021 0.000 0.824 83 K CB 0.564 33.074 32.500 0.017 0.000 1.893 83 K HN 0.700 nan 8.250 nan 0.000 0.366 84 Q N 1.698 121.513 119.800 0.025 0.000 2.222 84 Q HA 0.486 4.826 4.340 0.000 0.000 0.252 84 Q C 0.011 176.030 176.000 0.032 0.000 0.926 84 Q CA -0.794 55.026 55.803 0.029 0.000 0.899 84 Q CB 2.188 30.940 28.738 0.023 0.000 1.250 84 Q HN 0.235 nan 8.270 nan 0.000 0.441 85 V N -2.625 117.315 119.914 0.042 0.000 4.247 85 V HA 0.970 5.090 4.120 0.000 0.000 0.311 85 V C -1.205 174.920 176.094 0.052 0.000 1.570 85 V CA -0.578 61.747 62.300 0.042 0.000 0.886 85 V CB 0.801 32.653 31.823 0.047 0.000 1.146 85 V HN 1.078 nan 8.190 nan 0.000 0.470 86 A N -0.625 122.232 122.820 0.062 0.000 2.549 86 A HA 0.850 5.170 4.320 0.000 0.000 0.297 86 A C -1.407 176.248 177.584 0.118 0.000 1.061 86 A CA -0.404 51.680 52.037 0.078 0.000 0.690 86 A CB 1.572 20.591 19.000 0.032 0.000 1.287 86 A HN 1.174 nan 8.150 nan 0.000 0.402 87 F N 0.897 120.854 119.950 0.012 0.000 2.368 87 F HA 0.575 5.102 4.527 0.000 0.000 0.308 87 F C 0.746 176.544 175.800 -0.002 0.000 1.198 87 F CA 0.757 58.778 58.000 0.035 0.000 1.130 87 F CB 1.159 40.210 39.000 0.085 0.000 1.300 87 F HN 0.815 nan 8.300 nan 0.000 0.537 88 D N 0.262 120.026 120.400 -1.060 0.000 3.766 88 D HA 0.203 4.843 4.640 0.000 0.000 0.154 88 D C -1.105 174.898 176.300 -0.495 0.000 1.496 88 D CA 0.171 53.804 54.000 -0.611 0.000 1.389 88 D CB 0.411 40.946 40.800 -0.442 0.000 1.737 88 D HN 0.415 nan 8.370 nan 0.000 0.404 89 R N -0.141 120.146 120.500 -0.355 0.000 1.507 89 R HA -0.006 4.334 4.340 0.000 0.000 0.404 89 R C 0.585 176.847 176.300 -0.063 0.000 1.291 89 R CA 1.199 57.250 56.100 -0.081 0.000 1.082 89 R CB -1.560 28.837 30.300 0.163 0.000 3.235 89 R HN 0.487 nan 8.270 nan 0.000 0.491 90 G N 5.273 114.046 108.800 -0.045 0.000 2.808 90 G HA2 -0.152 3.808 3.960 0.000 0.000 0.211 90 G HA3 -0.152 3.808 3.960 0.000 0.000 0.211 90 G C -1.131 173.782 174.900 0.022 0.000 1.364 90 G CA 0.602 45.675 45.100 -0.045 0.000 0.824 90 G HN 0.700 nan 8.290 nan 0.000 0.630 91 P HA -0.060 nan 4.420 nan 0.000 0.269 91 P C 1.048 178.426 177.300 0.130 0.000 1.376 91 P CA 0.609 63.650 63.100 -0.099 0.000 0.775 91 P CB -0.520 30.916 31.700 -0.441 0.000 1.345 92 Y N 1.089 121.392 120.300 0.006 0.000 1.980 92 Y HA -0.306 4.244 4.550 0.000 0.000 0.249 92 Y C 1.273 177.240 175.900 0.111 0.000 1.215 92 Y CA 1.524 59.685 58.100 0.102 0.000 1.075 92 Y CB -2.020 36.556 38.460 0.193 0.000 0.894 92 Y HN 0.009 nan 8.280 nan 0.000 0.503 93 K N -0.769 119.314 120.400 -0.528 0.000 3.162 93 K HA -0.284 4.036 4.320 0.000 0.000 0.268 93 K C -0.692 175.712 176.600 -0.328 0.000 1.062 93 K CA 0.927 56.946 56.287 -0.448 0.000 0.769 93 K CB -2.535 29.882 32.500 -0.138 0.000 1.274 93 K HN 0.667 nan 8.250 nan 0.000 0.478 94 Y N 1.346 121.224 120.300 -0.704 0.000 2.431 94 Y HA -0.123 4.427 4.550 0.000 0.000 0.431 94 Y C 0.463 176.350 175.900 -0.021 0.000 1.249 94 Y CA 2.097 60.085 58.100 -0.186 0.000 1.726 94 Y CB -0.292 38.099 38.460 -0.115 0.000 1.185 94 Y HN 0.522 nan 8.280 nan 0.000 0.434 95 H N 2.667 121.483 119.070 -0.423 0.000 2.888 95 H HA 0.495 5.051 4.556 0.000 0.000 0.267 95 H C 0.792 175.964 175.328 -0.261 0.000 1.482 95 H CA -0.238 55.617 56.048 -0.322 0.000 1.165 95 H CB 0.345 30.006 29.762 -0.168 0.000 1.866 95 H HN 0.691 nan 8.280 nan 0.000 0.599 96 G N 0.988 108.988 108.800 -1.333 0.000 2.660 96 G HA2 -0.411 3.549 3.960 0.000 0.000 0.338 96 G HA3 -0.411 3.549 3.960 0.000 0.000 0.338 96 G C -0.113 174.545 174.900 -0.404 0.000 1.336 96 G CA 1.372 45.992 45.100 -0.801 0.000 0.990 96 G HN 1.152 nan 8.290 nan 0.000 0.537 97 R N -0.295 120.059 120.500 -0.243 0.000 2.925 97 R HA 0.169 4.509 4.340 0.000 0.000 0.172 97 R C 0.353 176.567 176.300 -0.144 0.000 1.466 97 R CA 0.597 56.610 56.100 -0.145 0.000 1.253 97 R CB -1.778 28.481 30.300 -0.069 0.000 1.464 97 R HN 0.532 nan 8.270 nan 0.000 0.591 98 V N 2.053 121.832 119.914 -0.226 0.000 2.458 98 V HA -0.034 4.086 4.120 0.000 0.000 0.287 98 V C 1.139 177.148 176.094 -0.142 0.000 1.009 98 V CA 0.093 62.238 62.300 -0.258 0.000 1.091 98 V CB 0.602 32.224 31.823 -0.333 0.000 0.960 98 V HN 0.469 nan 8.190 nan 0.000 0.476 99 K N 3.819 124.158 120.400 -0.100 0.000 2.699 99 K HA 0.084 4.404 4.320 0.000 0.000 0.205 99 K C 1.086 177.657 176.600 -0.050 0.000 1.008 99 K CA 0.276 56.550 56.287 -0.022 0.000 1.100 99 K CB -0.573 31.980 32.500 0.089 0.000 0.878 99 K HN 0.797 nan 8.250 nan 0.000 0.496 100 A N 2.001 124.770 122.820 -0.085 0.000 2.625 100 A HA 0.027 4.347 4.320 0.000 0.000 0.289 100 A C 0.212 177.780 177.584 -0.027 0.000 1.411 100 A CA 0.132 52.136 52.037 -0.056 0.000 1.035 100 A CB -1.158 17.809 19.000 -0.055 0.000 0.992 100 A HN 0.335 nan 8.150 nan 0.000 0.580 101 L N -0.605 120.611 121.223 -0.011 0.000 2.354 101 L HA 0.923 5.263 4.340 0.000 0.000 0.269 101 L C 0.642 177.517 176.870 0.008 0.000 1.005 101 L CA -0.391 54.450 54.840 0.002 0.000 0.819 101 L CB 0.565 42.634 42.059 0.016 0.000 1.311 101 L HN 0.424 nan 8.230 nan 0.000 0.423 102 A N 0.557 123.381 122.820 0.007 0.000 2.532 102 A HA 0.177 4.497 4.320 0.000 0.000 0.180 102 A C 0.870 178.463 177.584 0.016 0.000 1.274 102 A CA 1.089 53.131 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 0.960 nan 8.150 nan 0.000 0.536 103 E N -1.341 118.868 120.200 0.015 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 1.509 57.921 56.400 0.020 0.000 2.133 103 E CB -1.986 27.728 29.700 0.023 0.000 1.887 103 E HN 1.758 nan 8.360 nan 0.000 0.425 104 G N 0.688 109.507 108.800 0.033 0.000 2.866 104 G HA2 0.005 3.965 3.960 0.000 0.000 0.339 104 G HA3 0.005 3.965 3.960 0.000 0.000 0.339 104 G C 0.704 175.625 174.900 0.036 0.000 0.181 104 G CA 0.990 46.114 45.100 0.039 0.000 1.226 104 G HN 0.916 nan 8.290 nan 0.000 0.395 105 A N 3.964 126.801 122.820 0.028 0.000 2.150 105 A HA 0.112 4.432 4.320 0.000 0.000 0.220 105 A C 2.223 179.824 177.584 0.029 0.000 1.356 105 A CA 0.886 52.937 52.037 0.024 0.000 1.145 105 A CB -0.238 18.773 19.000 0.018 0.000 0.826 105 A HN 0.721 nan 8.150 nan 0.000 0.524 106 R N 0.357 120.881 120.500 0.040 0.000 2.081 106 R HA -0.069 4.271 4.340 0.000 0.000 0.235 106 R C 0.043 176.368 176.300 0.041 0.000 1.131 106 R CA 1.720 57.850 56.100 0.051 0.000 0.960 106 R CB -0.313 30.036 30.300 0.082 0.000 0.856 106 R HN 0.643 nan 8.270 nan 0.000 0.436 107 E N -4.297 115.922 120.200 0.033 0.000 6.725 107 E HA -0.067 4.283 4.350 0.000 0.000 0.546 107 E C -0.521 176.085 176.600 0.009 0.000 1.199 107 E CA 1.081 57.492 56.400 0.018 0.000 2.870 107 E CB -1.213 28.494 29.700 0.013 0.000 0.835 107 E HN 0.469 nan 8.360 nan 0.000 0.262 108 G N 0.685 109.480 108.800 -0.009 0.000 2.350 108 G HA2 0.280 4.240 3.960 0.000 0.000 0.298 108 G HA3 0.280 4.240 3.960 0.000 0.000 0.298 108 G C 0.474 175.357 174.900 -0.028 0.000 1.037 108 G CA 1.279 46.358 45.100 -0.035 0.000 1.074 108 G HN 1.446 nan 8.290 nan 0.000 0.511 109 G N 0.000 108.796 108.800 -0.006 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