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 2wro_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 0.000 176.749 176.600 0.248 0.000 0.988 11 K CA 0.000 56.358 56.287 0.118 0.000 0.838 11 K CB 0.000 32.580 32.500 0.134 0.000 1.064 12 F N 1.533 121.473 119.950 -0.016 0.000 2.797 12 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 12 F C 1.634 177.429 175.800 -0.009 0.000 1.130 12 F CA -0.212 57.781 58.000 -0.012 0.000 1.387 12 F CB -0.118 38.872 39.000 -0.016 0.000 1.107 12 F HN 0.847 nan 8.300 nan 0.000 0.577 13 R N 0.207 120.882 120.500 0.291 0.000 3.570 13 R HA -0.415 3.925 4.340 -0.000 0.000 0.400 13 R C 1.063 177.128 176.300 -0.391 0.000 0.601 13 R CA 2.476 58.557 56.100 -0.031 0.000 0.561 13 R CB -2.007 28.291 30.300 -0.003 0.000 0.620 13 R HN 0.254 nan 8.270 nan 0.000 0.312 14 V N -0.484 119.248 119.914 -0.303 0.000 0.651 14 V HA -0.495 3.625 4.120 -0.000 0.000 0.092 14 V C 0.987 176.964 176.094 -0.194 0.000 1.306 14 V CA 3.977 66.097 62.300 -0.299 0.000 3.223 14 V CB -1.658 29.843 31.823 -0.536 0.000 0.459 14 V HN 0.917 nan 8.190 nan 0.000 0.455 15 R N 1.842 122.204 120.500 -0.229 0.000 3.121 15 R HA -0.279 4.061 4.340 -0.000 0.000 0.233 15 R C 0.399 176.647 176.300 -0.087 0.000 0.884 15 R CA 1.443 57.464 56.100 -0.132 0.000 0.600 15 R CB -2.577 27.665 30.300 -0.096 0.000 1.023 15 R HN 1.089 nan 8.270 nan 0.000 0.482 16 N N 1.679 120.335 118.700 -0.074 0.000 2.364 16 N HA -0.263 4.477 4.740 -0.000 0.000 0.183 16 N C 1.302 176.777 175.510 -0.058 0.000 1.022 16 N CA 1.263 54.285 53.050 -0.047 0.000 0.883 16 N CB -0.225 38.253 38.487 -0.015 0.000 0.965 16 N HN 0.737 nan 8.380 nan 0.000 0.438 17 R N 0.888 121.343 120.500 -0.075 0.000 2.244 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 17 R C 1.289 177.553 176.300 -0.060 0.000 1.177 17 R CA 1.687 57.739 56.100 -0.080 0.000 1.004 17 R CB -1.207 29.042 30.300 -0.086 0.000 0.873 17 R HN 0.426 nan 8.270 nan 0.000 0.469 18 I N 0.908 121.449 120.570 -0.049 0.000 3.083 18 I HA -0.084 4.086 4.170 -0.000 0.000 0.273 18 I C 2.165 178.262 176.117 -0.034 0.000 1.297 18 I CA 1.021 62.299 61.300 -0.038 0.000 1.452 18 I CB -0.294 37.688 38.000 -0.032 0.000 1.078 18 I HN 0.127 nan 8.210 nan 0.000 0.484 19 K N 1.584 121.961 120.400 -0.038 0.000 2.437 19 K HA 0.074 4.394 4.320 -0.000 0.000 0.198 19 K C 0.229 176.807 176.600 -0.036 0.000 1.024 19 K CA -0.208 56.059 56.287 -0.033 0.000 1.148 19 K CB 0.331 32.811 32.500 -0.034 0.000 0.860 19 K HN 0.065 nan 8.250 nan 0.000 0.515 20 R N 0.907 121.383 120.500 -0.040 0.000 2.265 20 R HA 0.190 4.530 4.340 -0.000 0.000 0.314 20 R C -0.812 175.471 176.300 -0.027 0.000 1.053 20 R CA 0.067 56.144 56.100 -0.038 0.000 0.931 20 R CB 1.258 31.530 30.300 -0.047 0.000 1.024 20 R HN -0.036 nan 8.270 nan 0.000 0.457 21 T N 0.389 114.930 114.554 -0.022 0.000 3.842 21 T HA 0.436 4.786 4.350 -0.000 0.000 0.336 21 T C 0.229 174.922 174.700 -0.012 0.000 0.900 21 T CA -0.289 61.801 62.100 -0.016 0.000 1.022 21 T CB 1.459 70.318 68.868 -0.014 0.000 1.068 21 T HN 0.689 nan 8.240 nan 0.000 0.464 22 G N 2.711 111.505 108.800 -0.010 0.000 4.254 22 G HA2 0.119 4.079 3.960 -0.000 0.000 0.221 22 G HA3 0.119 4.079 3.960 -0.000 0.000 0.221 22 G C 0.006 174.903 174.900 -0.004 0.000 0.838 22 G CA -0.607 44.489 45.100 -0.006 0.000 1.093 22 G HN 0.746 nan 8.290 nan 0.000 0.761 23 R N -0.930 119.566 120.500 -0.008 0.000 3.115 23 R HA -0.118 4.222 4.340 -0.000 0.000 0.615 23 R C 0.329 176.626 176.300 -0.006 0.000 0.927 23 R CA 0.646 56.741 56.100 -0.007 0.000 1.826 23 R CB -0.520 29.777 30.300 -0.004 0.000 1.936 23 R HN 0.966 nan 8.270 nan 0.000 0.604 24 L N -0.886 120.333 121.223 -0.008 0.000 3.052 24 L HA -0.250 4.090 4.340 -0.000 0.000 0.540 24 L C 0.476 177.339 176.870 -0.012 0.000 1.001 24 L CA 1.685 56.521 54.840 -0.006 0.000 1.287 24 L CB -1.225 40.836 42.059 0.003 0.000 1.312 24 L HN 0.903 nan 8.230 nan 0.000 0.637 25 R N 3.621 124.104 120.500 -0.029 0.000 2.670 25 R HA 0.808 5.148 4.340 -0.000 0.000 0.289 25 R C -0.598 175.652 176.300 -0.083 0.000 0.965 25 R CA -1.081 54.984 56.100 -0.058 0.000 0.899 25 R CB 2.011 32.262 30.300 -0.082 0.000 1.173 25 R HN 0.505 nan 8.270 nan 0.000 0.456 26 L N 3.586 124.726 121.223 -0.139 0.000 2.352 26 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 26 L C -0.636 176.000 176.870 -0.390 0.000 1.109 26 L CA -0.290 54.440 54.840 -0.184 0.000 0.952 26 L CB 0.991 43.014 42.059 -0.059 0.000 1.314 26 L HN 0.868 nan 8.230 nan 0.000 0.427 27 S N 2.019 117.585 115.700 -0.224 0.000 2.626 27 S HA 0.568 5.038 4.470 -0.000 0.000 0.257 27 S C 0.126 174.638 174.600 -0.147 0.000 1.288 27 S CA -0.562 57.513 58.200 -0.209 0.000 0.980 27 S CB 1.714 64.853 63.200 -0.101 0.000 0.975 27 S HN 0.488 nan 8.310 nan 0.000 0.577 28 V N -0.801 119.081 119.914 -0.052 0.000 3.277 28 V HA 0.659 4.779 4.120 -0.000 0.000 0.313 28 V C -1.354 174.871 176.094 0.218 0.000 1.574 28 V CA -0.904 61.452 62.300 0.094 0.000 0.966 28 V CB 1.238 33.127 31.823 0.111 0.000 1.027 28 V HN 0.889 nan 8.190 nan 0.000 0.484 29 F N 1.246 121.239 119.950 0.072 0.000 2.669 29 F HA 0.473 5.000 4.527 0.000 0.000 0.300 29 F C -1.367 174.512 175.800 0.131 0.000 0.937 29 F CA -0.754 57.273 58.000 0.044 0.000 1.096 29 F CB 0.773 39.689 39.000 -0.139 0.000 1.384 29 F HN 0.567 nan 8.300 nan 0.000 0.670 30 R N 4.777 125.702 120.500 0.709 0.000 2.335 30 R HA 0.405 4.745 4.340 -0.000 0.000 0.302 30 R C -0.997 175.541 176.300 0.397 0.000 1.147 30 R CA -0.131 56.194 56.100 0.374 0.000 1.111 30 R CB 1.226 31.664 30.300 0.229 0.000 1.122 30 R HN 0.511 nan 8.270 nan 0.000 0.557 31 S N 2.532 118.327 115.700 0.160 0.000 2.652 31 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 31 S C 1.441 176.099 174.600 0.097 0.000 1.243 31 S CA -0.660 57.637 58.200 0.163 0.000 0.999 31 S CB 0.535 63.618 63.200 -0.195 0.000 0.973 31 S HN 0.632 nan 8.310 nan 0.000 0.544 32 L N 1.568 122.847 121.223 0.093 0.000 2.081 32 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 32 L C 2.275 179.167 176.870 0.037 0.000 1.080 32 L CA 1.512 56.386 54.840 0.057 0.000 0.754 32 L CB -0.565 41.521 42.059 0.044 0.000 0.893 32 L HN 0.626 nan 8.230 nan 0.000 0.433 33 K N -1.428 118.984 120.400 0.020 0.000 2.878 33 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 33 K C 0.530 177.188 176.600 0.097 0.000 1.093 33 K CA -0.340 55.966 56.287 0.033 0.000 1.250 33 K CB -0.043 32.433 32.500 -0.040 0.000 1.692 33 K HN 0.138 nan 8.250 nan 0.000 0.470 34 H N 0.458 119.472 119.070 -0.094 0.000 2.852 34 H HA 0.084 4.640 4.556 -0.000 0.000 0.362 34 H C -0.313 174.939 175.328 -0.126 0.000 1.122 34 H CA 0.091 56.051 56.048 -0.146 0.000 1.419 34 H CB 0.805 30.428 29.762 -0.231 0.000 1.401 34 H HN 0.237 nan 8.280 nan 0.000 0.609 35 I N 3.863 124.423 120.570 -0.017 0.000 2.750 35 I HA 0.090 4.260 4.170 -0.000 0.000 0.279 35 I C -0.741 175.424 176.117 0.080 0.000 1.206 35 I CA -0.585 60.745 61.300 0.050 0.000 1.101 35 I CB -0.458 37.562 38.000 0.033 0.000 1.431 35 I HN 0.448 nan 8.210 nan 0.000 0.551 36 Y N 5.014 125.276 120.300 -0.063 0.000 2.130 36 Y HA 0.346 4.896 4.550 -0.000 0.000 0.383 36 Y C 1.180 177.115 175.900 0.058 0.000 1.258 36 Y CA 0.143 58.247 58.100 0.006 0.000 1.776 36 Y CB 0.223 38.717 38.460 0.056 0.000 1.501 36 Y HN 0.574 nan 8.280 nan 0.000 0.719 37 A N -0.115 122.862 122.820 0.261 0.000 1.709 37 A HA 0.182 4.502 4.320 -0.000 0.000 0.237 37 A C -0.666 176.988 177.584 0.118 0.000 2.004 37 A CA -0.802 51.333 52.037 0.165 0.000 1.949 37 A CB -1.092 17.994 19.000 0.143 0.000 0.570 37 A HN 0.619 nan 8.150 nan 0.000 0.908 38 Q N 0.059 119.925 119.800 0.111 0.000 2.308 38 Q HA 0.766 5.106 4.340 -0.000 0.000 0.207 38 Q C -0.283 175.736 176.000 0.031 0.000 1.035 38 Q CA -0.167 55.680 55.803 0.074 0.000 1.008 38 Q CB 1.254 30.041 28.738 0.081 0.000 1.168 38 Q HN 0.685 nan 8.270 nan 0.000 0.565 39 I N 0.943 121.527 120.570 0.024 0.000 2.752 39 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 39 I C -0.612 175.508 176.117 0.005 0.000 1.219 39 I CA -0.640 60.664 61.300 0.008 0.000 1.030 39 I CB 1.859 39.872 38.000 0.022 0.000 1.259 39 I HN 0.605 nan 8.210 nan 0.000 0.423 40 I N 0.565 121.131 120.570 -0.007 0.000 3.334 40 I HA 0.701 4.871 4.170 -0.000 0.000 0.316 40 I C -1.912 174.200 176.117 -0.008 0.000 1.251 40 I CA -0.780 60.517 61.300 -0.005 0.000 0.929 40 I CB 2.386 40.381 38.000 -0.007 0.000 1.317 40 I HN 0.453 nan 8.210 nan 0.000 0.479 41 D N 0.347 120.743 120.400 -0.006 0.000 2.964 41 D HA 0.458 5.098 4.640 -0.000 0.000 0.234 41 D C -1.422 174.873 176.300 -0.008 0.000 1.223 41 D CA -0.151 53.845 54.000 -0.007 0.000 0.889 41 D CB 2.264 43.062 40.800 -0.003 0.000 1.609 41 D HN 0.608 nan 8.370 nan 0.000 0.523 42 D N 1.270 121.664 120.400 -0.010 0.000 2.478 42 D HA 0.289 4.929 4.640 -0.000 0.000 0.274 42 D C 0.905 177.201 176.300 -0.007 0.000 1.234 42 D CA -0.280 53.714 54.000 -0.010 0.000 1.069 42 D CB 0.519 41.311 40.800 -0.014 0.000 1.113 42 D HN 0.682 nan 8.370 nan 0.000 0.571 43 E N -1.358 118.837 120.200 -0.007 0.000 5.052 43 E HA -0.370 3.980 4.350 -0.000 0.000 0.167 43 E C 1.044 177.642 176.600 -0.003 0.000 1.146 43 E CA 1.509 57.906 56.400 -0.005 0.000 2.262 43 E CB -0.451 29.246 29.700 -0.005 0.000 1.785 43 E HN 0.256 nan 8.360 nan 0.000 0.455 44 K N -0.682 119.717 120.400 -0.003 0.000 2.244 44 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 44 K C 1.356 177.955 176.600 -0.001 0.000 1.052 44 K CA 1.066 57.353 56.287 -0.001 0.000 0.980 44 K CB 0.101 32.601 32.500 -0.000 0.000 0.838 44 K HN 0.460 nan 8.250 nan 0.000 0.481 45 G N 2.377 111.176 108.800 -0.002 0.000 2.323 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 0.268 175.169 174.900 0.001 0.000 1.040 45 G CA 0.610 45.709 45.100 -0.002 0.000 0.942 45 G HN 0.090 nan 8.290 nan 0.000 0.506 46 V N -1.381 118.534 119.914 0.002 0.000 3.770 46 V HA 0.921 5.041 4.120 -0.000 0.000 0.288 46 V C 0.695 176.794 176.094 0.008 0.000 1.291 46 V CA -0.166 62.138 62.300 0.006 0.000 0.948 46 V CB 1.885 33.712 31.823 0.006 0.000 1.269 46 V HN 0.328 nan 8.190 nan 0.000 0.469 47 T N 1.131 115.692 114.554 0.011 0.000 3.176 47 T HA 0.353 4.703 4.350 -0.000 0.000 0.337 47 T C 0.077 174.785 174.700 0.015 0.000 0.957 47 T CA -0.273 61.836 62.100 0.014 0.000 1.092 47 T CB 0.954 69.835 68.868 0.021 0.000 1.018 47 T HN 0.303 nan 8.240 nan 0.000 0.473 48 L N 2.669 123.899 121.223 0.013 0.000 2.465 48 L HA 0.160 4.500 4.340 -0.000 0.000 0.224 48 L C 0.919 177.798 176.870 0.015 0.000 1.145 48 L CA 0.999 55.846 54.840 0.012 0.000 0.834 48 L CB -0.496 41.569 42.059 0.011 0.000 0.944 48 L HN 0.461 nan 8.230 nan 0.000 0.451 49 V N -3.428 116.497 119.914 0.018 0.000 3.554 49 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 49 V C -0.652 175.457 176.094 0.025 0.000 1.435 49 V CA -0.210 62.102 62.300 0.020 0.000 0.978 49 V CB 1.733 33.570 31.823 0.023 0.000 1.144 49 V HN 0.098 nan 8.190 nan 0.000 0.479 50 S N -1.113 114.603 115.700 0.026 0.000 2.714 50 S HA 0.764 5.234 4.470 -0.000 0.000 0.284 50 S C -1.167 173.445 174.600 0.020 0.000 1.019 50 S CA -0.077 58.141 58.200 0.030 0.000 0.856 50 S CB 1.045 64.258 63.200 0.021 0.000 1.075 50 S HN 2.499 nan 8.310 nan 0.000 0.455 51 A N 1.550 124.381 122.820 0.018 0.000 2.483 51 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 51 A C -0.134 177.424 177.584 -0.043 0.000 1.052 51 A CA -0.363 51.671 52.037 -0.005 0.000 0.978 51 A CB 0.537 19.549 19.000 0.021 0.000 1.506 51 A HN 1.059 nan 8.150 nan 0.000 0.388 52 S N 0.224 115.852 115.700 -0.120 0.000 2.414 52 S HA 0.783 5.253 4.470 -0.000 0.000 0.267 52 S C 1.219 175.661 174.600 -0.263 0.000 1.165 52 S CA 0.277 58.318 58.200 -0.265 0.000 1.028 52 S CB 1.139 64.150 63.200 -0.314 0.000 1.154 52 S HN 1.258 nan 8.310 nan 0.000 0.472 53 S N -1.029 114.434 115.700 -0.395 0.000 3.733 53 S HA 0.293 4.763 4.470 -0.000 0.000 0.178 53 S C 1.161 175.520 174.600 -0.402 0.000 1.032 53 S CA -0.331 57.660 58.200 -0.348 0.000 1.191 53 S CB -0.947 62.042 63.200 -0.351 0.000 1.657 53 S HN 0.391 nan 8.310 nan 0.000 0.863 54 L N 2.427 123.281 121.223 -0.614 0.000 2.131 54 L HA 0.226 4.566 4.340 -0.000 0.000 0.210 54 L C 2.285 178.890 176.870 -0.442 0.000 1.092 54 L CA 2.261 56.821 54.840 -0.467 0.000 0.759 54 L CB -1.682 40.143 42.059 -0.390 0.000 0.903 54 L HN 0.668 nan 8.230 nan 0.000 0.435 55 A N -0.818 121.592 122.820 -0.683 0.000 2.264 55 A HA -0.105 4.215 4.320 -0.000 0.000 0.207 55 A C 1.830 179.285 177.584 -0.215 0.000 1.196 55 A CA 0.738 52.578 52.037 -0.328 0.000 0.778 55 A CB -0.537 18.279 19.000 -0.306 0.000 0.779 55 A HN 0.484 nan 8.150 nan 0.000 0.483 56 L N -2.149 118.941 121.223 -0.221 0.000 3.168 56 L HA 0.289 4.629 4.340 -0.000 0.000 0.277 56 L C 0.912 177.716 176.870 -0.111 0.000 1.245 56 L CA -0.045 54.709 54.840 -0.143 0.000 1.035 56 L CB 0.175 42.149 42.059 -0.141 0.000 1.399 56 L HN 0.208 nan 8.230 nan 0.000 0.580 57 K N -0.446 119.887 120.400 -0.112 0.000 3.281 57 K HA -0.241 4.079 4.320 -0.000 0.000 0.308 57 K C 0.409 176.963 176.600 -0.077 0.000 1.218 57 K CA 0.811 57.051 56.287 -0.078 0.000 0.923 57 K CB -1.153 31.315 32.500 -0.053 0.000 1.222 57 K HN 0.337 nan 8.250 nan 0.000 0.440 58 L N 1.628 122.790 121.223 -0.102 0.000 2.474 58 L HA 0.123 4.463 4.340 -0.000 0.000 0.259 58 L C 1.098 177.922 176.870 -0.076 0.000 1.232 58 L CA 0.680 55.468 54.840 -0.087 0.000 0.821 58 L CB 0.143 42.142 42.059 -0.100 0.000 1.108 58 L HN 0.130 nan 8.230 nan 0.000 0.495 59 K N 0.044 120.409 120.400 -0.058 0.000 2.544 59 K HA 0.022 4.342 4.320 -0.000 0.000 0.274 59 K C 0.153 176.726 176.600 -0.045 0.000 0.962 59 K CA 1.043 57.303 56.287 -0.044 0.000 0.946 59 K CB 0.038 32.517 32.500 -0.035 0.000 0.905 59 K HN 0.829 nan 8.250 nan 0.000 0.521 60 G N 2.953 111.735 108.800 -0.030 0.000 4.662 60 G HA2 0.131 4.091 3.960 -0.000 0.000 0.328 60 G HA3 0.131 4.091 3.960 -0.000 0.000 0.328 60 G C -0.863 174.028 174.900 -0.014 0.000 1.451 60 G CA -0.328 44.760 45.100 -0.021 0.000 1.154 60 G HN 0.590 nan 8.290 nan 0.000 0.547 61 N N 0.022 118.711 118.700 -0.017 0.000 2.761 61 N HA 0.393 5.133 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 -0.650 52.393 53.050 -0.012 0.000 0.791 61 N CB 2.071 40.549 38.487 -0.015 0.000 1.540 61 N HN 0.025 nan 8.380 nan 0.000 0.539 62 K N -0.718 119.676 120.400 -0.010 0.000 2.399 62 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 62 K C 1.077 177.666 176.600 -0.019 0.000 1.117 62 K CA 0.635 56.917 56.287 -0.009 0.000 0.965 62 K CB 0.542 33.040 32.500 -0.003 0.000 0.983 62 K HN 0.687 nan 8.250 nan 0.000 0.531 63 T N -0.519 114.022 114.554 -0.022 0.000 3.246 63 T HA 0.019 4.369 4.350 -0.000 0.000 0.231 63 T C 1.508 176.192 174.700 -0.028 0.000 0.986 63 T CA 0.155 62.236 62.100 -0.032 0.000 1.340 63 T CB -0.532 68.317 68.868 -0.031 0.000 1.063 63 T HN -0.112 nan 8.240 nan 0.000 0.427 64 E N 1.539 121.726 120.200 -0.021 0.000 2.233 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.210 64 E C 2.143 178.732 176.600 -0.019 0.000 1.046 64 E CA 1.303 57.692 56.400 -0.018 0.000 0.844 64 E CB -1.336 28.356 29.700 -0.015 0.000 0.741 64 E HN 0.336 nan 8.360 nan 0.000 0.465 65 V N 1.040 120.941 119.914 -0.022 0.000 2.236 65 V HA -0.412 3.708 4.120 -0.000 0.000 0.255 65 V C 2.273 178.356 176.094 -0.018 0.000 1.068 65 V CA 2.251 64.536 62.300 -0.026 0.000 1.044 65 V CB -1.191 30.613 31.823 -0.031 0.000 0.653 65 V HN 0.492 nan 8.190 nan 0.000 0.448 66 A N 0.280 123.094 122.820 -0.011 0.000 1.869 66 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 66 A C 2.263 179.851 177.584 0.007 0.000 1.203 66 A CA 2.633 54.674 52.037 0.007 0.000 0.638 66 A CB -0.679 18.324 19.000 0.004 0.000 0.831 66 A HN 0.596 nan 8.150 nan 0.000 0.450 67 R N -0.539 119.958 120.500 -0.005 0.000 2.179 67 R HA -0.297 4.043 4.340 -0.000 0.000 0.238 67 R C 2.387 178.687 176.300 0.001 0.000 1.119 67 R CA 2.131 58.229 56.100 -0.003 0.000 0.915 67 R CB -1.079 29.216 30.300 -0.008 0.000 0.870 67 R HN 0.782 nan 8.270 nan 0.000 0.432 68 Q N 0.473 120.269 119.800 -0.006 0.000 1.967 68 Q HA -0.169 4.171 4.340 -0.000 0.000 0.210 68 Q C 2.232 178.228 176.000 -0.006 0.000 1.005 68 Q CA 1.968 57.766 55.803 -0.009 0.000 0.862 68 Q CB -0.646 28.081 28.738 -0.017 0.000 0.939 68 Q HN 0.288 nan 8.270 nan 0.000 0.417 69 V N 0.736 120.643 119.914 -0.012 0.000 2.764 69 V HA -0.218 3.902 4.120 -0.000 0.000 0.261 69 V C 1.510 177.612 176.094 0.013 0.000 1.108 69 V CA 2.204 64.497 62.300 -0.011 0.000 1.129 69 V CB -0.792 31.017 31.823 -0.024 0.000 0.701 69 V HN 0.523 nan 8.190 nan 0.000 0.495 70 G N -0.350 108.464 108.800 0.023 0.000 2.557 70 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.213 70 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.213 70 G C 1.431 176.349 174.900 0.030 0.000 1.221 70 G CA 0.496 45.621 45.100 0.042 0.000 0.832 70 G HN 0.448 nan 8.290 nan 0.000 0.556 71 R N 1.038 121.549 120.500 0.018 0.000 2.136 71 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 71 R C 2.890 179.197 176.300 0.011 0.000 1.131 71 R CA 1.947 58.054 56.100 0.013 0.000 0.937 71 R CB -0.769 29.535 30.300 0.006 0.000 0.863 71 R HN 0.343 nan 8.270 nan 0.000 0.435 72 A N 0.997 123.821 122.820 0.006 0.000 1.940 72 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 72 A C 2.129 179.718 177.584 0.007 0.000 1.176 72 A CA 1.330 53.368 52.037 0.002 0.000 0.631 72 A CB -0.664 18.333 19.000 -0.006 0.000 0.814 72 A HN 0.346 nan 8.150 nan 0.000 0.446 73 L N -0.564 120.667 121.223 0.014 0.000 1.932 73 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 73 L C 2.906 179.791 176.870 0.024 0.000 1.077 73 L CA 1.858 56.711 54.840 0.021 0.000 0.765 73 L CB -0.665 41.416 42.059 0.036 0.000 0.888 73 L HN 0.399 nan 8.230 nan 0.000 0.433 74 A N -0.531 122.308 122.820 0.032 0.000 1.940 74 A HA -0.364 3.956 4.320 -0.000 0.000 0.221 74 A C 2.115 179.711 177.584 0.020 0.000 1.190 74 A CA 2.248 54.303 52.037 0.030 0.000 0.647 74 A CB -1.030 17.990 19.000 0.034 0.000 0.821 74 A HN 0.714 nan 8.150 nan 0.000 0.457 75 E N -0.212 119.997 120.200 0.016 0.000 2.253 75 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 75 E C 1.806 178.411 176.600 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 0.749 nan 8.360 nan 0.000 0.478 76 K N -0.156 120.250 120.400 0.011 0.000 1.974 76 K HA -0.034 4.286 4.320 -0.000 0.000 0.211 76 K C 2.285 178.892 176.600 0.011 0.000 1.039 76 K CA 0.798 57.091 56.287 0.009 0.000 0.947 76 K CB -0.362 32.144 32.500 0.010 0.000 0.735 76 K HN 0.093 nan 8.250 nan 0.000 0.441 77 A N 2.189 125.018 122.820 0.015 0.000 1.944 77 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 77 A C 1.823 179.415 177.584 0.013 0.000 1.237 77 A CA 1.720 53.766 52.037 0.015 0.000 0.668 77 A CB -1.338 17.674 19.000 0.020 0.000 0.830 77 A HN 0.310 nan 8.150 nan 0.000 0.471 78 L N -1.453 119.777 121.223 0.012 0.000 3.097 78 L HA 0.122 4.462 4.340 -0.000 0.000 0.268 78 L C 1.129 178.004 176.870 0.008 0.000 1.180 78 L CA 0.441 55.287 54.840 0.010 0.000 0.996 78 L CB -0.826 41.239 42.059 0.010 0.000 1.306 78 L HN 0.513 nan 8.230 nan 0.000 0.413 79 A N -0.396 122.429 122.820 0.008 0.000 2.474 79 A HA 0.417 4.737 4.320 -0.000 0.000 0.249 79 A C 0.741 178.328 177.584 0.006 0.000 0.891 79 A CA -0.300 51.740 52.037 0.006 0.000 1.135 79 A CB 0.213 19.216 19.000 0.005 0.000 1.191 79 A HN 0.357 nan 8.150 nan 0.000 0.471 80 L N -1.616 119.611 121.223 0.007 0.000 3.128 80 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 80 L C 1.440 178.314 176.870 0.007 0.000 1.171 80 L CA 0.478 55.322 54.840 0.007 0.000 1.008 80 L CB 0.790 42.854 42.059 0.009 0.000 1.442 80 L HN 0.705 nan 8.230 nan 0.000 0.584 81 G N 1.604 110.409 108.800 0.007 0.000 2.137 81 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 81 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 81 G C -0.127 174.777 174.900 0.007 0.000 1.002 81 G CA -0.212 44.892 45.100 0.006 0.000 0.702 81 G HN 0.126 nan 8.290 nan 0.000 0.515 82 I N 0.218 120.793 120.570 0.009 0.000 2.439 82 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 82 I C 0.822 176.946 176.117 0.012 0.000 1.023 82 I CA -0.643 60.663 61.300 0.010 0.000 1.100 82 I CB 1.348 39.355 38.000 0.011 0.000 1.238 82 I HN 0.192 nan 8.210 nan 0.000 0.445 83 K N 5.304 125.711 120.400 0.011 0.000 2.102 83 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 83 K C 0.587 177.197 176.600 0.016 0.000 1.031 83 K CA 0.455 56.750 56.287 0.013 0.000 0.962 83 K CB 0.474 32.980 32.500 0.010 0.000 0.811 83 K HN 0.708 nan 8.250 nan 0.000 0.453 84 Q N 0.584 120.393 119.800 0.015 0.000 2.193 84 Q HA 0.454 4.794 4.340 -0.000 0.000 0.246 84 Q C -0.053 175.959 176.000 0.020 0.000 0.959 84 Q CA -0.826 54.988 55.803 0.018 0.000 0.904 84 Q CB 2.116 30.862 28.738 0.013 0.000 1.238 84 Q HN 0.135 nan 8.270 nan 0.000 0.469 85 V N -3.958 115.973 119.914 0.027 0.000 3.784 85 V HA 0.929 5.049 4.120 -0.000 0.000 0.316 85 V C -1.199 174.917 176.094 0.037 0.000 1.660 85 V CA -0.248 62.069 62.300 0.029 0.000 0.907 85 V CB 0.579 32.424 31.823 0.037 0.000 1.022 85 V HN 1.123 nan 8.190 nan 0.000 0.480 86 A N -0.773 122.077 122.820 0.050 0.000 2.733 86 A HA 0.985 5.305 4.320 -0.000 0.000 0.299 86 A C -1.530 176.142 177.584 0.147 0.000 1.252 86 A CA -0.340 51.739 52.037 0.070 0.000 0.677 86 A CB 1.412 20.427 19.000 0.026 0.000 1.361 86 A HN 1.731 nan 8.150 nan 0.000 0.528 87 F N -1.090 118.833 119.950 -0.045 0.000 2.691 87 F HA 0.723 5.250 4.527 -0.000 0.000 0.334 87 F C -0.344 175.409 175.800 -0.080 0.000 1.107 87 F CA -0.207 57.766 58.000 -0.045 0.000 0.991 87 F CB 2.082 41.058 39.000 -0.039 0.000 1.400 87 F HN 0.724 nan 8.300 nan 0.000 0.503 88 D N 0.158 119.845 120.400 -1.188 0.000 4.224 88 D HA 0.339 4.979 4.640 -0.000 0.000 0.305 88 D C -1.465 174.486 176.300 -0.582 0.000 1.612 88 D CA 0.078 53.677 54.000 -0.669 0.000 0.977 88 D CB 1.096 41.629 40.800 -0.445 0.000 1.419 88 D HN 0.526 nan 8.370 nan 0.000 0.661 89 R N -0.274 120.028 120.500 -0.329 0.000 1.609 89 R HA 0.015 4.355 4.340 -0.000 0.000 0.404 89 R C 0.602 176.927 176.300 0.042 0.000 1.220 89 R CA 1.224 57.273 56.100 -0.084 0.000 0.839 89 R CB -1.719 28.626 30.300 0.074 0.000 2.757 89 R HN 0.534 nan 8.270 nan 0.000 0.495 90 G N 4.941 113.740 108.800 -0.002 0.000 2.739 90 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G C -1.034 173.946 174.900 0.133 0.000 1.298 90 G CA 0.751 45.852 45.100 0.003 0.000 0.804 90 G HN 0.647 nan 8.290 nan 0.000 0.623 91 P HA -0.002 nan 4.420 nan 0.000 0.263 91 P C 0.950 178.311 177.300 0.101 0.000 1.386 91 P CA 0.472 63.588 63.100 0.027 0.000 0.797 91 P CB -0.512 31.287 31.700 0.165 0.000 1.381 92 Y N 0.277 120.610 120.300 0.055 0.000 1.967 92 Y HA -0.219 4.331 4.550 -0.000 0.000 0.260 92 Y C 1.022 177.010 175.900 0.146 0.000 1.181 92 Y CA 1.023 59.200 58.100 0.127 0.000 1.097 92 Y CB -1.973 36.601 38.460 0.190 0.000 0.934 92 Y HN -0.081 nan 8.280 nan 0.000 0.492 93 K N 0.240 120.050 120.400 -0.983 0.000 5.393 93 K HA -0.267 4.053 4.320 -0.000 0.000 0.381 93 K C -0.699 175.863 176.600 -0.063 0.000 1.015 93 K CA 0.856 56.791 56.287 -0.586 0.000 1.190 93 K CB -2.075 30.292 32.500 -0.222 0.000 1.752 93 K HN 0.632 nan 8.250 nan 0.000 0.409 94 Y N 3.029 123.341 120.300 0.019 0.000 3.137 94 Y HA 0.122 4.672 4.550 -0.000 0.000 0.348 94 Y C 0.834 176.863 175.900 0.214 0.000 1.275 94 Y CA 2.226 60.472 58.100 0.244 0.000 1.516 94 Y CB 0.322 38.934 38.460 0.254 0.000 1.268 94 Y HN 0.892 nan 8.280 nan 0.000 0.644 95 H N 1.616 120.323 119.070 -0.606 0.000 4.000 95 H HA 0.200 4.756 4.556 -0.000 0.000 0.503 95 H C 0.306 175.490 175.328 -0.240 0.000 1.624 95 H CA 0.307 56.115 56.048 -0.401 0.000 1.915 95 H CB -0.898 28.781 29.762 -0.139 0.000 3.034 95 H HN 1.368 nan 8.280 nan 0.000 0.528 96 G N 3.697 112.089 108.800 -0.681 0.000 4.610 96 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.323 96 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.323 96 G C 0.756 175.491 174.900 -0.275 0.000 1.377 96 G CA 1.388 46.144 45.100 -0.574 0.000 1.023 96 G HN 1.378 nan 8.290 nan 0.000 0.755 97 R N 1.980 122.359 120.500 -0.202 0.000 2.808 97 R HA 0.433 4.773 4.340 -0.000 0.000 0.215 97 R C 1.679 177.946 176.300 -0.054 0.000 1.569 97 R CA 0.962 57.022 56.100 -0.067 0.000 1.396 97 R CB -1.067 29.247 30.300 0.024 0.000 1.048 97 R HN 0.505 nan 8.270 nan 0.000 0.501 98 V N 0.863 120.685 119.914 -0.153 0.000 2.428 98 V HA -0.366 3.754 4.120 -0.000 0.000 0.255 98 V C 1.226 177.276 176.094 -0.073 0.000 1.080 98 V CA 1.910 64.107 62.300 -0.172 0.000 1.083 98 V CB -0.526 31.190 31.823 -0.179 0.000 0.665 98 V HN 0.631 nan 8.190 nan 0.000 0.461 99 K N -2.347 118.038 120.400 -0.025 0.000 3.548 99 K HA -0.274 4.046 4.320 -0.000 0.000 0.310 99 K C 0.753 177.350 176.600 -0.005 0.000 1.282 99 K CA 1.108 57.404 56.287 0.014 0.000 1.008 99 K CB -2.344 30.204 32.500 0.080 0.000 1.265 99 K HN 0.997 nan 8.250 nan 0.000 0.430 100 A N 1.400 124.203 122.820 -0.028 0.000 1.974 100 A HA -0.011 4.309 4.320 -0.000 0.000 0.334 100 A C 0.502 178.083 177.584 -0.005 0.000 0.961 100 A CA 1.166 53.193 52.037 -0.017 0.000 1.475 100 A CB -1.381 17.614 19.000 -0.008 0.000 0.658 100 A HN 0.376 nan 8.150 nan 0.000 0.271 101 L N 0.208 121.431 121.223 -0.001 0.000 2.317 101 L HA 0.904 5.244 4.340 -0.000 0.000 0.281 101 L C 0.466 177.341 176.870 0.008 0.000 1.024 101 L CA -0.295 54.551 54.840 0.010 0.000 0.810 101 L CB 0.971 43.045 42.059 0.026 0.000 1.240 101 L HN 0.629 nan 8.230 nan 0.000 0.427 102 A N 2.096 124.921 122.820 0.009 0.000 2.292 102 A HA 0.574 4.894 4.320 -0.000 0.000 0.265 102 A C 0.496 178.087 177.584 0.011 0.000 1.133 102 A CA 0.509 52.551 52.037 0.008 0.000 0.807 102 A CB -0.077 18.927 19.000 0.006 0.000 1.102 102 A HN 1.221 nan 8.150 nan 0.000 0.502 103 E N -1.237 118.970 120.200 0.010 0.000 3.931 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.221 103 E C 0.501 177.112 176.600 0.019 0.000 1.488 103 E CA 1.095 57.503 56.400 0.013 0.000 2.372 103 E CB -1.726 27.982 29.700 0.013 0.000 2.116 103 E HN 2.745 nan 8.360 nan 0.000 0.464 104 G N 0.216 109.029 108.800 0.022 0.000 2.434 104 G HA2 0.129 4.089 3.960 -0.000 0.000 0.224 104 G HA3 0.129 4.089 3.960 -0.000 0.000 0.224 104 G C 0.705 175.622 174.900 0.028 0.000 0.807 104 G CA 0.974 46.092 45.100 0.030 0.000 1.113 104 G HN 1.756 nan 8.290 nan 0.000 0.327 105 A N 3.418 126.251 122.820 0.023 0.000 2.265 105 A HA 0.024 4.344 4.320 -0.000 0.000 0.203 105 A C 2.334 179.931 177.584 0.023 0.000 1.285 105 A CA 1.759 53.807 52.037 0.019 0.000 0.839 105 A CB -0.227 18.782 19.000 0.014 0.000 0.758 105 A HN 0.974 nan 8.150 nan 0.000 0.502 106 R N 0.667 121.188 120.500 0.034 0.000 2.094 106 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 106 R C -0.054 176.262 176.300 0.027 0.000 1.137 106 R CA 2.122 58.249 56.100 0.046 0.000 0.943 106 R CB -0.402 29.946 30.300 0.081 0.000 0.850 106 R HN 0.447 nan 8.270 nan 0.000 0.433 107 E N -1.979 118.230 120.200 0.015 0.000 6.247 107 E HA -0.090 4.260 4.350 -0.000 0.000 0.184 107 E C -0.343 176.246 176.600 -0.018 0.000 1.139 107 E CA 0.943 57.343 56.400 -0.001 0.000 1.420 107 E CB -1.308 28.391 29.700 -0.001 0.000 0.963 107 E HN 0.580 nan 8.360 nan 0.000 0.328 108 G N 0.993 109.774 108.800 -0.032 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 0.624 175.484 174.900 -0.067 0.000 1.059 108 G CA 0.529 45.589 45.100 -0.066 0.000 0.917 108 G HN 1.418 nan 8.290 nan 0.000 0.309 109 G N 0.000 108.754 108.800 -0.077 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