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 2wrr_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 0.000 176.750 176.600 0.250 0.000 0.988 11 K CA 0.000 56.359 56.287 0.120 0.000 0.838 11 K CB 0.000 32.580 32.500 0.134 0.000 1.064 12 F N 1.552 121.493 119.950 -0.016 0.000 2.797 12 F HA 0.102 4.629 4.527 0.000 0.000 0.302 12 F C 1.637 177.432 175.800 -0.008 0.000 1.130 12 F CA -0.213 57.779 58.000 -0.012 0.000 1.387 12 F CB -0.126 38.865 39.000 -0.015 0.000 1.107 12 F HN 0.847 nan 8.300 nan 0.000 0.577 13 R N 0.209 120.876 120.500 0.279 0.000 3.578 13 R HA -0.415 3.925 4.340 0.000 0.000 0.449 13 R C 1.064 177.132 176.300 -0.388 0.000 0.525 13 R CA 2.487 58.566 56.100 -0.034 0.000 0.417 13 R CB -2.004 28.293 30.300 -0.005 0.000 0.599 13 R HN 0.253 nan 8.270 nan 0.000 0.268 14 V N -0.508 119.225 119.914 -0.302 0.000 0.651 14 V HA -0.495 3.625 4.120 0.000 0.000 0.092 14 V C 0.975 176.952 176.094 -0.194 0.000 1.306 14 V CA 3.963 66.083 62.300 -0.299 0.000 3.223 14 V CB -1.664 29.836 31.823 -0.537 0.000 0.459 14 V HN 0.925 nan 8.190 nan 0.000 0.455 15 R N 1.845 122.209 120.500 -0.227 0.000 3.121 15 R HA -0.277 4.063 4.340 0.000 0.000 0.233 15 R C 0.385 176.632 176.300 -0.087 0.000 0.884 15 R CA 1.443 57.464 56.100 -0.131 0.000 0.600 15 R CB -2.572 27.670 30.300 -0.096 0.000 1.023 15 R HN 1.088 nan 8.270 nan 0.000 0.482 16 N N 1.646 120.300 118.700 -0.075 0.000 2.381 16 N HA -0.256 4.484 4.740 0.000 0.000 0.182 16 N C 1.307 176.781 175.510 -0.060 0.000 1.025 16 N CA 1.220 54.240 53.050 -0.049 0.000 0.888 16 N CB -0.219 38.257 38.487 -0.018 0.000 0.965 16 N HN 0.734 nan 8.380 nan 0.000 0.438 17 R N 0.926 121.381 120.500 -0.076 0.000 2.244 17 R HA -0.176 4.164 4.340 0.000 0.000 0.252 17 R C 1.297 177.561 176.300 -0.061 0.000 1.177 17 R CA 1.695 57.746 56.100 -0.081 0.000 1.004 17 R CB -1.218 29.029 30.300 -0.087 0.000 0.873 17 R HN 0.423 nan 8.270 nan 0.000 0.469 18 I N 0.925 121.465 120.570 -0.050 0.000 3.083 18 I HA -0.088 4.082 4.170 0.000 0.000 0.273 18 I C 2.161 178.258 176.117 -0.034 0.000 1.297 18 I CA 1.040 62.317 61.300 -0.038 0.000 1.452 18 I CB -0.303 37.678 38.000 -0.032 0.000 1.078 18 I HN 0.128 nan 8.210 nan 0.000 0.484 19 K N 1.577 121.954 120.400 -0.039 0.000 2.437 19 K HA 0.075 4.395 4.320 0.000 0.000 0.198 19 K C 0.224 176.802 176.600 -0.037 0.000 1.024 19 K CA -0.214 56.052 56.287 -0.034 0.000 1.148 19 K CB 0.328 32.808 32.500 -0.035 0.000 0.860 19 K HN 0.064 nan 8.250 nan 0.000 0.515 20 R N 0.883 121.359 120.500 -0.040 0.000 2.265 20 R HA 0.193 4.533 4.340 0.000 0.000 0.314 20 R C -0.815 175.468 176.300 -0.028 0.000 1.053 20 R CA 0.061 56.138 56.100 -0.039 0.000 0.931 20 R CB 1.267 31.538 30.300 -0.048 0.000 1.024 20 R HN -0.035 nan 8.270 nan 0.000 0.457 21 T N 0.415 114.956 114.554 -0.022 0.000 3.842 21 T HA 0.428 4.778 4.350 0.000 0.000 0.336 21 T C 0.220 174.913 174.700 -0.012 0.000 0.900 21 T CA -0.291 61.799 62.100 -0.016 0.000 1.022 21 T CB 1.417 70.276 68.868 -0.015 0.000 1.068 21 T HN 0.689 nan 8.240 nan 0.000 0.464 22 G N 2.683 111.478 108.800 -0.010 0.000 4.254 22 G HA2 0.129 4.089 3.960 0.000 0.000 0.221 22 G HA3 0.129 4.089 3.960 0.000 0.000 0.221 22 G C 0.004 174.901 174.900 -0.004 0.000 0.838 22 G CA -0.618 44.478 45.100 -0.006 0.000 1.093 22 G HN 0.739 nan 8.290 nan 0.000 0.761 23 R N -0.876 119.619 120.500 -0.008 0.000 3.115 23 R HA -0.118 4.222 4.340 0.000 0.000 0.615 23 R C 0.322 176.619 176.300 -0.006 0.000 0.927 23 R CA 0.655 56.750 56.100 -0.007 0.000 1.826 23 R CB -0.504 29.793 30.300 -0.004 0.000 1.936 23 R HN 0.952 nan 8.270 nan 0.000 0.604 24 L N -0.882 120.337 121.223 -0.008 0.000 3.052 24 L HA -0.250 4.090 4.340 0.000 0.000 0.540 24 L C 0.471 177.334 176.870 -0.012 0.000 1.001 24 L CA 1.679 56.515 54.840 -0.007 0.000 1.287 24 L CB -1.224 40.837 42.059 0.003 0.000 1.312 24 L HN 0.906 nan 8.230 nan 0.000 0.637 25 R N 3.617 124.100 120.500 -0.029 0.000 2.670 25 R HA 0.809 5.149 4.340 0.000 0.000 0.289 25 R C -0.604 175.646 176.300 -0.084 0.000 0.965 25 R CA -1.080 54.985 56.100 -0.058 0.000 0.899 25 R CB 2.028 32.278 30.300 -0.082 0.000 1.173 25 R HN 0.505 nan 8.270 nan 0.000 0.456 26 L N 3.573 124.712 121.223 -0.140 0.000 2.352 26 L HA 0.297 4.637 4.340 0.000 0.000 0.272 26 L C -0.643 175.989 176.870 -0.397 0.000 1.109 26 L CA -0.294 54.435 54.840 -0.186 0.000 0.952 26 L CB 1.012 43.036 42.059 -0.058 0.000 1.314 26 L HN 0.868 nan 8.230 nan 0.000 0.427 27 S N 2.020 117.584 115.700 -0.227 0.000 2.626 27 S HA 0.575 5.045 4.470 0.000 0.000 0.257 27 S C 0.122 174.633 174.600 -0.147 0.000 1.288 27 S CA -0.565 57.508 58.200 -0.211 0.000 0.980 27 S CB 1.727 64.866 63.200 -0.102 0.000 0.975 27 S HN 0.486 nan 8.310 nan 0.000 0.577 28 V N -0.796 119.086 119.914 -0.053 0.000 3.277 28 V HA 0.659 4.779 4.120 0.000 0.000 0.313 28 V C -1.356 174.866 176.094 0.214 0.000 1.574 28 V CA -0.903 61.453 62.300 0.093 0.000 0.966 28 V CB 1.237 33.127 31.823 0.112 0.000 1.027 28 V HN 0.887 nan 8.190 nan 0.000 0.484 29 F N 1.242 121.234 119.950 0.070 0.000 2.669 29 F HA 0.473 5.000 4.527 -0.000 0.000 0.300 29 F C -1.345 174.532 175.800 0.129 0.000 0.937 29 F CA -0.752 57.274 58.000 0.043 0.000 1.096 29 F CB 0.786 39.703 39.000 -0.139 0.000 1.384 29 F HN 0.566 nan 8.300 nan 0.000 0.670 30 R N 4.748 125.671 120.500 0.704 0.000 2.335 30 R HA 0.406 4.746 4.340 0.000 0.000 0.302 30 R C -1.000 175.530 176.300 0.384 0.000 1.147 30 R CA -0.130 56.191 56.100 0.367 0.000 1.111 30 R CB 1.237 31.674 30.300 0.227 0.000 1.122 30 R HN 0.506 nan 8.270 nan 0.000 0.557 31 S N 2.549 118.331 115.700 0.137 0.000 2.669 31 S HA 0.228 4.698 4.470 0.000 0.000 0.270 31 S C 1.439 176.091 174.600 0.087 0.000 1.225 31 S CA -0.667 57.615 58.200 0.137 0.000 0.991 31 S CB 0.540 63.610 63.200 -0.218 0.000 0.987 31 S HN 0.633 nan 8.310 nan 0.000 0.552 32 L N 1.555 122.829 121.223 0.085 0.000 2.081 32 L HA -0.152 4.188 4.340 0.000 0.000 0.212 32 L C 2.271 179.161 176.870 0.033 0.000 1.080 32 L CA 1.509 56.381 54.840 0.053 0.000 0.754 32 L CB -0.561 41.523 42.059 0.041 0.000 0.893 32 L HN 0.627 nan 8.230 nan 0.000 0.433 33 K N -1.425 118.984 120.400 0.016 0.000 2.878 33 K HA 0.194 4.514 4.320 0.000 0.000 0.204 33 K C 0.525 177.183 176.600 0.098 0.000 1.093 33 K CA -0.343 55.963 56.287 0.030 0.000 1.250 33 K CB -0.043 32.430 32.500 -0.044 0.000 1.692 33 K HN 0.138 nan 8.250 nan 0.000 0.470 34 H N 0.485 119.499 119.070 -0.093 0.000 2.852 34 H HA 0.078 4.634 4.556 0.000 0.000 0.362 34 H C -0.302 174.954 175.328 -0.119 0.000 1.122 34 H CA 0.101 56.064 56.048 -0.142 0.000 1.419 34 H CB 0.792 30.419 29.762 -0.224 0.000 1.401 34 H HN 0.239 nan 8.280 nan 0.000 0.609 35 I N 3.894 124.458 120.570 -0.010 0.000 2.750 35 I HA 0.090 4.260 4.170 0.000 0.000 0.279 35 I C -0.743 175.427 176.117 0.088 0.000 1.206 35 I CA -0.587 60.747 61.300 0.056 0.000 1.101 35 I CB -0.458 37.562 38.000 0.035 0.000 1.431 35 I HN 0.447 nan 8.210 nan 0.000 0.551 36 Y N 4.996 125.262 120.300 -0.057 0.000 2.130 36 Y HA 0.353 4.903 4.550 -0.000 0.000 0.383 36 Y C 1.180 177.116 175.900 0.061 0.000 1.258 36 Y CA 0.114 58.220 58.100 0.010 0.000 1.776 36 Y CB 0.223 38.719 38.460 0.060 0.000 1.501 36 Y HN 0.571 nan 8.280 nan 0.000 0.719 37 A N -0.130 122.847 122.820 0.263 0.000 1.757 37 A HA 0.184 4.504 4.320 0.000 0.000 0.239 37 A C -0.658 176.997 177.584 0.119 0.000 1.739 37 A CA -0.802 51.335 52.037 0.166 0.000 1.801 37 A CB -1.089 17.998 19.000 0.145 0.000 0.739 37 A HN 0.620 nan 8.150 nan 0.000 0.864 38 Q N 0.054 119.921 119.800 0.111 0.000 2.308 38 Q HA 0.763 5.103 4.340 0.000 0.000 0.207 38 Q C -0.276 175.743 176.000 0.032 0.000 1.035 38 Q CA -0.158 55.690 55.803 0.075 0.000 1.008 38 Q CB 1.215 30.001 28.738 0.081 0.000 1.168 38 Q HN 0.686 nan 8.270 nan 0.000 0.565 39 I N 0.917 121.501 120.570 0.024 0.000 2.752 39 I HA 0.499 4.669 4.170 0.000 0.000 0.295 39 I C -0.615 175.505 176.117 0.005 0.000 1.219 39 I CA -0.639 60.666 61.300 0.008 0.000 1.030 39 I CB 1.855 39.869 38.000 0.022 0.000 1.259 39 I HN 0.604 nan 8.210 nan 0.000 0.423 40 I N 0.576 121.142 120.570 -0.006 0.000 3.334 40 I HA 0.703 4.873 4.170 0.000 0.000 0.316 40 I C -1.925 174.187 176.117 -0.008 0.000 1.251 40 I CA -0.775 60.522 61.300 -0.005 0.000 0.929 40 I CB 2.395 40.391 38.000 -0.007 0.000 1.317 40 I HN 0.459 nan 8.210 nan 0.000 0.479 41 D N 0.364 120.761 120.400 -0.006 0.000 2.964 41 D HA 0.461 5.101 4.640 0.000 0.000 0.234 41 D C -1.419 174.877 176.300 -0.008 0.000 1.223 41 D CA -0.147 53.849 54.000 -0.007 0.000 0.889 41 D CB 2.291 43.090 40.800 -0.003 0.000 1.609 41 D HN 0.610 nan 8.370 nan 0.000 0.523 42 D N 1.263 121.656 120.400 -0.011 0.000 2.478 42 D HA 0.291 4.931 4.640 0.000 0.000 0.274 42 D C 0.905 177.200 176.300 -0.007 0.000 1.234 42 D CA -0.274 53.720 54.000 -0.010 0.000 1.069 42 D CB 0.530 41.321 40.800 -0.014 0.000 1.113 42 D HN 0.683 nan 8.370 nan 0.000 0.571 43 E N -1.345 118.851 120.200 -0.007 0.000 4.908 43 E HA -0.369 3.981 4.350 0.000 0.000 0.164 43 E C 1.062 177.660 176.600 -0.004 0.000 1.196 43 E CA 1.507 57.903 56.400 -0.005 0.000 2.347 43 E CB -0.469 29.228 29.700 -0.005 0.000 1.786 43 E HN 0.258 nan 8.360 nan 0.000 0.456 44 K N -0.629 119.769 120.400 -0.003 0.000 2.244 44 K HA 0.162 4.482 4.320 0.000 0.000 0.200 44 K C 1.366 177.965 176.600 -0.001 0.000 1.052 44 K CA 1.079 57.365 56.287 -0.001 0.000 0.980 44 K CB 0.080 32.579 32.500 -0.000 0.000 0.838 44 K HN 0.471 nan 8.250 nan 0.000 0.481 45 G N 2.332 111.131 108.800 -0.003 0.000 2.323 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 0.256 175.157 174.900 0.001 0.000 1.040 45 G CA 0.597 45.696 45.100 -0.002 0.000 0.942 45 G HN 0.091 nan 8.290 nan 0.000 0.506 46 V N -1.391 118.524 119.914 0.002 0.000 3.770 46 V HA 0.925 5.045 4.120 0.000 0.000 0.288 46 V C 0.676 176.775 176.094 0.008 0.000 1.291 46 V CA -0.180 62.123 62.300 0.006 0.000 0.948 46 V CB 1.907 33.733 31.823 0.006 0.000 1.269 46 V HN 0.332 nan 8.190 nan 0.000 0.469 47 T N 1.133 115.694 114.554 0.011 0.000 3.176 47 T HA 0.353 4.703 4.350 0.000 0.000 0.337 47 T C 0.070 174.779 174.700 0.015 0.000 0.957 47 T CA -0.273 61.835 62.100 0.014 0.000 1.092 47 T CB 0.974 69.855 68.868 0.021 0.000 1.018 47 T HN 0.304 nan 8.240 nan 0.000 0.473 48 L N 2.704 123.935 121.223 0.013 0.000 2.465 48 L HA 0.158 4.498 4.340 0.000 0.000 0.224 48 L C 0.929 177.808 176.870 0.015 0.000 1.145 48 L CA 1.003 55.850 54.840 0.012 0.000 0.834 48 L CB -0.504 41.562 42.059 0.011 0.000 0.944 48 L HN 0.464 nan 8.230 nan 0.000 0.451 49 V N -3.433 116.492 119.914 0.019 0.000 3.554 49 V HA 0.850 4.970 4.120 0.000 0.000 0.309 49 V C -0.645 175.464 176.094 0.025 0.000 1.435 49 V CA -0.202 62.110 62.300 0.021 0.000 0.978 49 V CB 1.705 33.542 31.823 0.023 0.000 1.144 49 V HN 0.100 nan 8.190 nan 0.000 0.479 50 S N -1.124 114.592 115.700 0.027 0.000 2.714 50 S HA 0.754 5.224 4.470 0.000 0.000 0.284 50 S C -1.168 173.445 174.600 0.021 0.000 1.019 50 S CA -0.077 58.142 58.200 0.030 0.000 0.856 50 S CB 0.991 64.204 63.200 0.022 0.000 1.075 50 S HN 2.503 nan 8.310 nan 0.000 0.455 51 A N 1.560 124.392 122.820 0.019 0.000 2.483 51 A HA 0.722 5.042 4.320 0.000 0.000 0.298 51 A C -0.127 177.433 177.584 -0.040 0.000 1.052 51 A CA -0.348 51.686 52.037 -0.004 0.000 0.978 51 A CB 0.539 19.552 19.000 0.021 0.000 1.506 51 A HN 1.070 nan 8.150 nan 0.000 0.388 52 S N 0.216 115.845 115.700 -0.119 0.000 2.414 52 S HA 0.780 5.250 4.470 0.000 0.000 0.267 52 S C 1.221 175.663 174.600 -0.264 0.000 1.165 52 S CA 0.281 58.321 58.200 -0.267 0.000 1.028 52 S CB 1.127 64.135 63.200 -0.320 0.000 1.154 52 S HN 1.248 nan 8.310 nan 0.000 0.472 53 S N -1.021 114.440 115.700 -0.398 0.000 3.576 53 S HA 0.295 4.765 4.470 0.000 0.000 0.179 53 S C 1.157 175.518 174.600 -0.398 0.000 0.977 53 S CA -0.337 57.653 58.200 -0.349 0.000 1.189 53 S CB -0.943 62.045 63.200 -0.352 0.000 1.443 53 S HN 0.394 nan 8.310 nan 0.000 0.874 54 L N 2.408 123.271 121.223 -0.600 0.000 2.131 54 L HA 0.223 4.563 4.340 0.000 0.000 0.210 54 L C 2.260 178.868 176.870 -0.436 0.000 1.092 54 L CA 2.243 56.811 54.840 -0.453 0.000 0.759 54 L CB -1.671 40.160 42.059 -0.379 0.000 0.903 54 L HN 0.667 nan 8.230 nan 0.000 0.435 55 A N -0.828 121.590 122.820 -0.672 0.000 2.264 55 A HA -0.098 4.222 4.320 0.000 0.000 0.207 55 A C 1.828 179.281 177.584 -0.218 0.000 1.196 55 A CA 0.706 52.543 52.037 -0.334 0.000 0.778 55 A CB -0.523 18.286 19.000 -0.319 0.000 0.779 55 A HN 0.483 nan 8.150 nan 0.000 0.483 56 L N -2.156 118.934 121.223 -0.222 0.000 3.168 56 L HA 0.290 4.630 4.340 0.000 0.000 0.277 56 L C 0.906 177.709 176.870 -0.111 0.000 1.245 56 L CA -0.041 54.713 54.840 -0.143 0.000 1.035 56 L CB 0.179 42.153 42.059 -0.141 0.000 1.399 56 L HN 0.206 nan 8.230 nan 0.000 0.580 57 K N -0.453 119.880 120.400 -0.112 0.000 3.363 57 K HA -0.240 4.080 4.320 0.000 0.000 0.313 57 K C 0.401 176.954 176.600 -0.077 0.000 1.259 57 K CA 0.810 57.051 56.287 -0.077 0.000 0.942 57 K CB -1.166 31.302 32.500 -0.053 0.000 1.229 57 K HN 0.336 nan 8.250 nan 0.000 0.440 58 L N 1.634 122.796 121.223 -0.101 0.000 2.474 58 L HA 0.129 4.469 4.340 0.000 0.000 0.259 58 L C 1.087 177.911 176.870 -0.076 0.000 1.232 58 L CA 0.663 55.452 54.840 -0.086 0.000 0.821 58 L CB 0.145 42.144 42.059 -0.099 0.000 1.108 58 L HN 0.128 nan 8.230 nan 0.000 0.495 59 K N 0.038 120.403 120.400 -0.057 0.000 2.544 59 K HA 0.019 4.339 4.320 0.000 0.000 0.274 59 K C 0.163 176.736 176.600 -0.045 0.000 0.962 59 K CA 1.054 57.315 56.287 -0.044 0.000 0.946 59 K CB 0.041 32.520 32.500 -0.035 0.000 0.905 59 K HN 0.828 nan 8.250 nan 0.000 0.521 60 G N 3.002 111.784 108.800 -0.029 0.000 4.829 60 G HA2 0.128 4.088 3.960 0.000 0.000 0.320 60 G HA3 0.128 4.088 3.960 0.000 0.000 0.320 60 G C -0.847 174.044 174.900 -0.014 0.000 1.445 60 G CA -0.326 44.762 45.100 -0.021 0.000 1.151 60 G HN 0.591 nan 8.290 nan 0.000 0.572 61 N N 0.004 118.693 118.700 -0.017 0.000 2.761 61 N HA 0.394 5.134 4.740 0.000 0.000 0.283 61 N C 0.345 175.848 175.510 -0.012 0.000 1.377 61 N CA -0.649 52.394 53.050 -0.013 0.000 0.791 61 N CB 2.055 40.533 38.487 -0.015 0.000 1.540 61 N HN 0.022 nan 8.380 nan 0.000 0.539 62 K N -0.727 119.667 120.400 -0.010 0.000 2.399 62 K HA 0.129 4.449 4.320 0.000 0.000 0.196 62 K C 1.067 177.656 176.600 -0.019 0.000 1.103 62 K CA 0.623 56.904 56.287 -0.010 0.000 0.986 62 K CB 0.555 33.052 32.500 -0.004 0.000 0.952 62 K HN 0.687 nan 8.250 nan 0.000 0.541 63 T N -0.563 113.978 114.554 -0.023 0.000 3.395 63 T HA 0.021 4.371 4.350 0.000 0.000 0.230 63 T C 1.507 176.190 174.700 -0.028 0.000 0.958 63 T CA 0.142 62.222 62.100 -0.033 0.000 1.377 63 T CB -0.526 68.323 68.868 -0.032 0.000 1.124 63 T HN -0.117 nan 8.240 nan 0.000 0.425 64 E N 1.545 121.732 120.200 -0.022 0.000 2.233 64 E HA -0.166 4.184 4.350 0.000 0.000 0.210 64 E C 2.143 178.731 176.600 -0.019 0.000 1.046 64 E CA 1.294 57.683 56.400 -0.018 0.000 0.844 64 E CB -1.332 28.360 29.700 -0.015 0.000 0.741 64 E HN 0.337 nan 8.360 nan 0.000 0.465 65 V N 1.032 120.932 119.914 -0.022 0.000 2.236 65 V HA -0.411 3.709 4.120 0.000 0.000 0.255 65 V C 2.271 178.354 176.094 -0.018 0.000 1.068 65 V CA 2.240 64.525 62.300 -0.026 0.000 1.044 65 V CB -1.182 30.622 31.823 -0.031 0.000 0.653 65 V HN 0.490 nan 8.190 nan 0.000 0.448 66 A N 0.273 123.087 122.820 -0.011 0.000 1.869 66 A HA -0.309 4.011 4.320 0.000 0.000 0.218 66 A C 2.264 179.852 177.584 0.006 0.000 1.203 66 A CA 2.605 54.646 52.037 0.006 0.000 0.638 66 A CB -0.672 18.330 19.000 0.003 0.000 0.831 66 A HN 0.595 nan 8.150 nan 0.000 0.450 67 R N -0.527 119.970 120.500 -0.005 0.000 2.179 67 R HA -0.298 4.043 4.340 0.000 0.000 0.238 67 R C 2.386 178.687 176.300 0.001 0.000 1.119 67 R CA 2.134 58.231 56.100 -0.003 0.000 0.915 67 R CB -1.083 29.212 30.300 -0.009 0.000 0.870 67 R HN 0.782 nan 8.270 nan 0.000 0.432 68 Q N 0.475 120.271 119.800 -0.006 0.000 1.935 68 Q HA -0.170 4.170 4.340 0.000 0.000 0.212 68 Q C 2.233 178.229 176.000 -0.006 0.000 1.008 68 Q CA 1.970 57.767 55.803 -0.009 0.000 0.868 68 Q CB -0.655 28.072 28.738 -0.017 0.000 0.946 68 Q HN 0.290 nan 8.270 nan 0.000 0.418 69 V N 0.750 120.657 119.914 -0.012 0.000 2.764 69 V HA -0.223 3.897 4.120 0.000 0.000 0.261 69 V C 1.509 177.611 176.094 0.013 0.000 1.108 69 V CA 2.218 64.511 62.300 -0.011 0.000 1.129 69 V CB -0.807 31.002 31.823 -0.024 0.000 0.701 69 V HN 0.523 nan 8.190 nan 0.000 0.495 70 G N -0.342 108.472 108.800 0.023 0.000 2.557 70 G HA2 -0.099 3.861 3.960 0.000 0.000 0.213 70 G HA3 -0.099 3.861 3.960 0.000 0.000 0.213 70 G C 1.417 176.335 174.900 0.029 0.000 1.221 70 G CA 0.500 45.625 45.100 0.041 0.000 0.832 70 G HN 0.448 nan 8.290 nan 0.000 0.556 71 R N 1.044 121.555 120.500 0.018 0.000 2.136 71 R HA -0.164 4.176 4.340 0.000 0.000 0.242 71 R C 2.886 179.193 176.300 0.011 0.000 1.131 71 R CA 1.987 58.095 56.100 0.013 0.000 0.937 71 R CB -0.801 29.503 30.300 0.006 0.000 0.863 71 R HN 0.345 nan 8.270 nan 0.000 0.435 72 A N 1.021 123.844 122.820 0.006 0.000 1.940 72 A HA -0.163 4.157 4.320 0.000 0.000 0.219 72 A C 2.141 179.730 177.584 0.007 0.000 1.176 72 A CA 1.389 53.428 52.037 0.002 0.000 0.631 72 A CB -0.687 18.309 19.000 -0.006 0.000 0.814 72 A HN 0.350 nan 8.150 nan 0.000 0.446 73 L N -0.551 120.680 121.223 0.014 0.000 1.933 73 L HA -0.226 4.114 4.340 0.000 0.000 0.220 73 L C 2.901 179.785 176.870 0.024 0.000 1.078 73 L CA 1.931 56.784 54.840 0.021 0.000 0.773 73 L CB -0.662 41.419 42.059 0.036 0.000 0.890 73 L HN 0.403 nan 8.230 nan 0.000 0.434 74 A N -0.559 122.280 122.820 0.031 0.000 1.927 74 A HA -0.360 3.960 4.320 0.000 0.000 0.220 74 A C 2.118 179.714 177.584 0.020 0.000 1.185 74 A CA 2.218 54.273 52.037 0.030 0.000 0.639 74 A CB -1.010 18.010 19.000 0.033 0.000 0.820 74 A HN 0.714 nan 8.150 nan 0.000 0.451 75 E N -0.187 120.022 120.200 0.016 0.000 2.253 75 E HA -0.292 4.058 4.350 0.000 0.000 0.202 75 E C 1.800 178.406 176.600 0.009 0.000 1.014 75 E CA 1.786 58.192 56.400 0.010 0.000 0.823 75 E CB -0.088 29.616 29.700 0.007 0.000 0.736 75 E HN 0.748 nan 8.360 nan 0.000 0.478 76 K N -0.135 120.271 120.400 0.011 0.000 1.974 76 K HA -0.035 4.285 4.320 0.000 0.000 0.211 76 K C 2.284 178.891 176.600 0.011 0.000 1.039 76 K CA 0.809 57.102 56.287 0.009 0.000 0.947 76 K CB -0.369 32.137 32.500 0.010 0.000 0.735 76 K HN 0.092 nan 8.250 nan 0.000 0.441 77 A N 2.168 124.997 122.820 0.015 0.000 1.969 77 A HA -0.216 4.104 4.320 0.000 0.000 0.223 77 A C 1.824 179.415 177.584 0.013 0.000 1.218 77 A CA 1.716 53.763 52.037 0.015 0.000 0.667 77 A CB -1.335 17.677 19.000 0.020 0.000 0.826 77 A HN 0.311 nan 8.150 nan 0.000 0.472 78 L N -1.466 119.764 121.223 0.012 0.000 3.097 78 L HA 0.124 4.464 4.340 0.000 0.000 0.268 78 L C 1.137 178.012 176.870 0.008 0.000 1.180 78 L CA 0.440 55.286 54.840 0.010 0.000 0.996 78 L CB -0.812 41.253 42.059 0.010 0.000 1.306 78 L HN 0.511 nan 8.230 nan 0.000 0.413 79 A N -0.427 122.398 122.820 0.008 0.000 2.474 79 A HA 0.412 4.732 4.320 0.000 0.000 0.249 79 A C 0.757 178.345 177.584 0.006 0.000 0.891 79 A CA -0.300 51.740 52.037 0.006 0.000 1.135 79 A CB 0.216 19.219 19.000 0.005 0.000 1.191 79 A HN 0.357 nan 8.150 nan 0.000 0.471 80 L N -1.605 119.622 121.223 0.007 0.000 3.128 80 L HA 0.409 4.749 4.340 0.000 0.000 0.277 80 L C 1.455 178.329 176.870 0.007 0.000 1.171 80 L CA 0.491 55.335 54.840 0.007 0.000 1.008 80 L CB 0.773 42.838 42.059 0.009 0.000 1.442 80 L HN 0.700 nan 8.230 nan 0.000 0.584 81 G N 1.576 110.380 108.800 0.007 0.000 2.137 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 81 G C -0.113 174.791 174.900 0.007 0.000 1.002 81 G CA -0.219 44.885 45.100 0.006 0.000 0.702 81 G HN 0.126 nan 8.290 nan 0.000 0.515 82 I N 0.252 120.828 120.570 0.009 0.000 2.411 82 I HA 0.376 4.546 4.170 0.000 0.000 0.284 82 I C 0.833 176.957 176.117 0.012 0.000 1.012 82 I CA -0.625 60.681 61.300 0.010 0.000 1.119 82 I CB 1.349 39.355 38.000 0.011 0.000 1.261 82 I HN 0.194 nan 8.210 nan 0.000 0.448 83 K N 5.322 125.729 120.400 0.012 0.000 2.102 83 K HA 0.121 4.441 4.320 0.000 0.000 0.206 83 K C 0.590 177.200 176.600 0.016 0.000 1.031 83 K CA 0.445 56.740 56.287 0.013 0.000 0.962 83 K CB 0.464 32.970 32.500 0.010 0.000 0.811 83 K HN 0.706 nan 8.250 nan 0.000 0.453 84 Q N 0.578 120.387 119.800 0.015 0.000 2.193 84 Q HA 0.452 4.792 4.340 0.000 0.000 0.246 84 Q C -0.045 175.967 176.000 0.020 0.000 0.959 84 Q CA -0.821 54.992 55.803 0.018 0.000 0.904 84 Q CB 2.100 30.846 28.738 0.013 0.000 1.238 84 Q HN 0.137 nan 8.270 nan 0.000 0.469 85 V N -4.009 115.921 119.914 0.027 0.000 3.784 85 V HA 0.927 5.047 4.120 0.000 0.000 0.316 85 V C -1.195 174.921 176.094 0.037 0.000 1.660 85 V CA -0.250 62.067 62.300 0.029 0.000 0.907 85 V CB 0.573 32.418 31.823 0.037 0.000 1.022 85 V HN 1.122 nan 8.190 nan 0.000 0.480 86 A N -0.764 122.086 122.820 0.050 0.000 2.733 86 A HA 0.987 5.307 4.320 0.000 0.000 0.299 86 A C -1.523 176.150 177.584 0.147 0.000 1.252 86 A CA -0.328 51.751 52.037 0.070 0.000 0.677 86 A CB 1.413 20.429 19.000 0.026 0.000 1.361 86 A HN 1.753 nan 8.150 nan 0.000 0.528 87 F N -1.143 118.781 119.950 -0.043 0.000 2.664 87 F HA 0.718 5.245 4.527 -0.000 0.000 0.329 87 F C -0.367 175.386 175.800 -0.078 0.000 1.090 87 F CA -0.198 57.777 58.000 -0.042 0.000 0.978 87 F CB 2.080 41.059 39.000 -0.036 0.000 1.378 87 F HN 0.724 nan 8.300 nan 0.000 0.495 88 D N 0.182 119.865 120.400 -1.196 0.000 4.224 88 D HA 0.334 4.974 4.640 0.000 0.000 0.305 88 D C -1.444 174.510 176.300 -0.577 0.000 1.612 88 D CA 0.110 53.710 54.000 -0.667 0.000 0.977 88 D CB 1.067 41.601 40.800 -0.444 0.000 1.419 88 D HN 0.532 nan 8.370 nan 0.000 0.661 89 R N -0.244 120.057 120.500 -0.331 0.000 1.798 89 R HA 0.012 4.352 4.340 0.000 0.000 0.393 89 R C 0.607 176.931 176.300 0.041 0.000 1.167 89 R CA 1.226 57.275 56.100 -0.085 0.000 0.797 89 R CB -1.723 28.623 30.300 0.076 0.000 2.626 89 R HN 0.529 nan 8.270 nan 0.000 0.490 90 G N 4.932 113.731 108.800 -0.003 0.000 2.806 90 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 90 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 90 G C -1.029 173.952 174.900 0.136 0.000 1.331 90 G CA 0.749 45.851 45.100 0.003 0.000 0.807 90 G HN 0.648 nan 8.290 nan 0.000 0.644 91 P HA -0.006 nan 4.420 nan 0.000 0.263 91 P C 0.966 178.332 177.300 0.110 0.000 1.386 91 P CA 0.506 63.629 63.100 0.037 0.000 0.797 91 P CB -0.511 31.296 31.700 0.178 0.000 1.381 92 Y N 0.315 120.649 120.300 0.056 0.000 1.967 92 Y HA -0.225 4.325 4.550 0.000 0.000 0.260 92 Y C 1.021 177.009 175.900 0.147 0.000 1.181 92 Y CA 1.052 59.229 58.100 0.128 0.000 1.097 92 Y CB -1.977 36.597 38.460 0.190 0.000 0.934 92 Y HN -0.081 nan 8.280 nan 0.000 0.492 93 K N 0.230 120.025 120.400 -1.009 0.000 5.393 93 K HA -0.267 4.053 4.320 0.000 0.000 0.381 93 K C -0.705 175.851 176.600 -0.073 0.000 1.015 93 K CA 0.862 56.789 56.287 -0.600 0.000 1.190 93 K CB -2.083 30.283 32.500 -0.225 0.000 1.752 93 K HN 0.635 nan 8.250 nan 0.000 0.409 94 Y N 3.006 123.310 120.300 0.006 0.000 3.137 94 Y HA 0.118 4.668 4.550 0.000 0.000 0.348 94 Y C 0.832 176.860 175.900 0.212 0.000 1.275 94 Y CA 2.233 60.476 58.100 0.238 0.000 1.516 94 Y CB 0.319 38.929 38.460 0.250 0.000 1.268 94 Y HN 0.886 nan 8.280 nan 0.000 0.644 95 H N 1.672 120.376 119.070 -0.611 0.000 4.000 95 H HA 0.202 4.758 4.556 -0.000 0.000 0.503 95 H C 0.297 175.482 175.328 -0.239 0.000 1.624 95 H CA 0.311 56.117 56.048 -0.403 0.000 1.915 95 H CB -0.902 28.777 29.762 -0.139 0.000 3.034 95 H HN 1.376 nan 8.280 nan 0.000 0.528 96 G N 3.716 112.105 108.800 -0.686 0.000 3.879 96 G HA2 -0.419 3.541 3.960 0.000 0.000 0.318 96 G HA3 -0.419 3.541 3.960 0.000 0.000 0.318 96 G C 0.756 175.490 174.900 -0.277 0.000 1.344 96 G CA 1.372 46.125 45.100 -0.579 0.000 1.024 96 G HN 1.382 nan 8.290 nan 0.000 0.681 97 R N 1.963 122.342 120.500 -0.202 0.000 2.808 97 R HA 0.420 4.760 4.340 0.000 0.000 0.215 97 R C 1.686 177.952 176.300 -0.056 0.000 1.569 97 R CA 0.976 57.035 56.100 -0.068 0.000 1.396 97 R CB -1.082 29.231 30.300 0.023 0.000 1.048 97 R HN 0.510 nan 8.270 nan 0.000 0.501 98 V N 0.869 120.690 119.914 -0.155 0.000 2.511 98 V HA -0.367 3.753 4.120 0.000 0.000 0.257 98 V C 1.238 177.287 176.094 -0.075 0.000 1.088 98 V CA 1.912 64.108 62.300 -0.174 0.000 1.098 98 V CB -0.533 31.181 31.823 -0.181 0.000 0.674 98 V HN 0.630 nan 8.190 nan 0.000 0.470 99 K N -2.336 118.048 120.400 -0.026 0.000 3.510 99 K HA -0.278 4.042 4.320 0.000 0.000 0.312 99 K C 0.761 177.357 176.600 -0.006 0.000 1.271 99 K CA 1.119 57.413 56.287 0.013 0.000 1.002 99 K CB -2.339 30.208 32.500 0.077 0.000 1.262 99 K HN 1.001 nan 8.250 nan 0.000 0.424 100 A N 1.410 124.213 122.820 -0.028 0.000 1.974 100 A HA -0.013 4.307 4.320 0.000 0.000 0.334 100 A C 0.499 178.080 177.584 -0.005 0.000 0.961 100 A CA 1.166 53.193 52.037 -0.016 0.000 1.475 100 A CB -1.376 17.619 19.000 -0.008 0.000 0.658 100 A HN 0.375 nan 8.150 nan 0.000 0.271 101 L N 0.233 121.456 121.223 -0.001 0.000 2.309 101 L HA 0.902 5.242 4.340 0.000 0.000 0.282 101 L C 0.470 177.345 176.870 0.008 0.000 1.036 101 L CA -0.292 54.554 54.840 0.010 0.000 0.806 101 L CB 0.969 43.044 42.059 0.026 0.000 1.220 101 L HN 0.634 nan 8.230 nan 0.000 0.429 102 A N 2.093 124.918 122.820 0.009 0.000 2.292 102 A HA 0.579 4.899 4.320 0.000 0.000 0.265 102 A C 0.493 178.083 177.584 0.012 0.000 1.133 102 A CA 0.510 52.552 52.037 0.008 0.000 0.807 102 A CB -0.066 18.938 19.000 0.006 0.000 1.102 102 A HN 1.222 nan 8.150 nan 0.000 0.502 103 E N -1.207 118.999 120.200 0.011 0.000 3.931 103 E HA -0.149 4.201 4.350 0.000 0.000 0.221 103 E C 0.493 177.104 176.600 0.019 0.000 1.488 103 E CA 1.087 57.495 56.400 0.013 0.000 2.372 103 E CB -1.722 27.986 29.700 0.013 0.000 2.116 103 E HN 2.747 nan 8.360 nan 0.000 0.464 104 G N 0.220 109.034 108.800 0.022 0.000 2.434 104 G HA2 0.130 4.090 3.960 0.000 0.000 0.224 104 G HA3 0.130 4.090 3.960 0.000 0.000 0.224 104 G C 0.707 175.624 174.900 0.028 0.000 0.807 104 G CA 0.981 46.099 45.100 0.030 0.000 1.113 104 G HN 1.759 nan 8.290 nan 0.000 0.327 105 A N 3.394 126.228 122.820 0.023 0.000 2.265 105 A HA 0.024 4.344 4.320 0.000 0.000 0.203 105 A C 2.336 179.934 177.584 0.023 0.000 1.285 105 A CA 1.761 53.809 52.037 0.019 0.000 0.839 105 A CB -0.226 18.783 19.000 0.014 0.000 0.758 105 A HN 0.976 nan 8.150 nan 0.000 0.502 106 R N 0.667 121.188 120.500 0.035 0.000 2.094 106 R HA -0.176 4.164 4.340 0.000 0.000 0.239 106 R C -0.052 176.265 176.300 0.028 0.000 1.137 106 R CA 2.128 58.256 56.100 0.046 0.000 0.943 106 R CB -0.404 29.945 30.300 0.081 0.000 0.850 106 R HN 0.446 nan 8.270 nan 0.000 0.433 107 E N -1.966 118.243 120.200 0.016 0.000 6.247 107 E HA -0.091 4.259 4.350 0.000 0.000 0.184 107 E C -0.340 176.250 176.600 -0.016 0.000 1.139 107 E CA 0.946 57.346 56.400 -0.000 0.000 1.420 107 E CB -1.310 28.390 29.700 -0.000 0.000 0.963 107 E HN 0.580 nan 8.360 nan 0.000 0.328 108 G N 0.960 109.742 108.800 -0.030 0.000 4.316 108 G HA2 0.530 4.490 3.960 0.000 0.000 0.196 108 G HA3 0.530 4.490 3.960 0.000 0.000 0.196 108 G C 0.623 175.485 174.900 -0.063 0.000 1.059 108 G CA 0.528 45.590 45.100 -0.063 0.000 0.917 108 G HN 1.415 nan 8.290 nan 0.000 0.309 109 G N 0.000 108.756 108.800 -0.074 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