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 3lo3_1_X DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.610 174.600 0.016 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 0 N N 0.432 119.142 118.700 0.017 0.000 2.483 0 N HA 0.644 5.383 4.740 -0.001 0.000 0.285 0 N C -0.466 175.058 175.510 0.024 0.000 1.210 0 N CA -0.861 52.200 53.050 0.017 0.000 0.931 0 N CB 1.463 39.958 38.487 0.013 0.000 1.220 0 N HN 0.669 nan 8.380 nan 0.000 0.542 1 A N 0.840 123.674 122.820 0.025 0.000 3.056 1 A HA 0.262 4.582 4.320 -0.001 0.000 0.274 1 A C 0.087 177.686 177.584 0.025 0.000 1.661 1 A CA -0.571 51.486 52.037 0.035 0.000 1.363 1 A CB -1.512 17.508 19.000 0.034 0.000 1.139 1 A HN 0.641 nan 8.150 nan 0.000 0.598 2 T N 1.680 116.239 114.554 0.009 0.000 2.903 2 T HA 0.271 4.621 4.350 -0.001 0.000 0.299 2 T C 0.596 175.236 174.700 -0.099 0.000 1.041 2 T CA 1.198 63.249 62.100 -0.082 0.000 1.138 2 T CB 0.320 69.132 68.868 -0.093 0.000 1.040 2 T HN 0.958 nan 8.240 nan 0.000 0.524 3 A N 2.881 125.585 122.820 -0.194 0.000 2.380 3 A HA 0.791 5.111 4.320 -0.001 0.000 0.315 3 A C -1.346 176.103 177.584 -0.226 0.000 1.101 3 A CA -0.836 51.158 52.037 -0.072 0.000 0.771 3 A CB 1.138 20.154 19.000 0.027 0.000 1.287 3 A HN 0.796 nan 8.150 nan 0.000 0.436 4 Y N -0.352 120.038 120.300 0.150 0.000 2.545 4 Y HA 0.659 5.208 4.550 -0.001 0.000 0.348 4 Y C -0.228 175.772 175.900 0.167 0.000 1.002 4 Y CA -0.636 57.563 58.100 0.166 0.000 1.039 4 Y CB 2.216 40.725 38.460 0.082 0.000 1.271 4 Y HN 0.487 nan 8.280 nan 0.000 0.467 5 I N 3.600 124.382 120.570 0.353 0.000 2.410 5 I HA 0.373 4.543 4.170 -0.001 0.000 0.286 5 I C -0.948 175.262 176.117 0.155 0.000 1.009 5 I CA -0.428 61.028 61.300 0.260 0.000 1.111 5 I CB 1.214 39.426 38.000 0.354 0.000 1.262 5 I HN 0.416 nan 8.210 nan 0.000 0.443 6 I N 6.835 127.462 120.570 0.096 0.000 2.353 6 I HA 0.357 4.527 4.170 -0.001 0.000 0.293 6 I C -0.427 175.636 176.117 -0.089 0.000 0.992 6 I CA -0.746 60.563 61.300 0.015 0.000 1.268 6 I CB 1.647 39.663 38.000 0.027 0.000 1.387 6 I HN 0.166 nan 8.210 nan 0.000 0.478 7 V N 4.930 124.740 119.914 -0.174 0.000 2.448 7 V HA 0.624 4.744 4.120 -0.001 0.000 0.295 7 V C 0.385 176.404 176.094 -0.124 0.000 1.025 7 V CA -0.526 61.562 62.300 -0.354 0.000 0.859 7 V CB 1.625 33.124 31.823 -0.540 0.000 0.988 7 V HN 0.904 nan 8.190 nan 0.000 0.431 8 G N 4.608 113.348 108.800 -0.099 0.000 2.470 8 G HA2 0.750 4.710 3.960 -0.001 0.000 0.320 8 G HA3 0.750 4.710 3.960 -0.001 0.000 0.320 8 G C -1.206 173.394 174.900 -0.499 0.000 1.245 8 G CA -0.486 44.604 45.100 -0.017 0.000 0.935 8 G HN 0.843 nan 8.290 nan 0.000 0.476 9 L N 0.004 121.016 121.223 -0.353 0.000 2.424 9 L HA 0.964 5.303 4.340 -0.001 0.000 0.258 9 L C -0.330 176.493 176.870 -0.079 0.000 0.995 9 L CA -0.930 53.710 54.840 -0.332 0.000 0.821 9 L CB 2.202 44.195 42.059 -0.111 0.000 1.383 9 L HN 0.451 nan 8.230 nan 0.000 0.410 10 T N -0.712 113.855 114.554 0.021 0.000 2.890 10 T HA 0.662 5.012 4.350 -0.001 0.000 0.295 10 T C -2.864 171.869 174.700 0.054 0.000 0.993 10 T CA -1.668 60.502 62.100 0.118 0.000 0.979 10 T CB 1.181 70.183 68.868 0.223 0.000 0.967 10 T HN 0.527 nan 8.240 nan 0.000 0.441 11 P HA 0.245 nan 4.420 nan 0.000 0.264 11 P C 0.211 177.525 177.300 0.024 0.000 1.193 11 P CA -0.173 62.945 63.100 0.030 0.000 0.763 11 P CB 0.929 32.650 31.700 0.035 0.000 0.810 12 K N 1.266 121.675 120.400 0.014 0.000 3.233 12 K HA 0.111 4.430 4.320 -0.001 0.000 0.241 12 K C 0.119 176.725 176.600 0.010 0.000 1.172 12 K CA -0.067 56.226 56.287 0.010 0.000 1.272 12 K CB -0.040 32.460 32.500 0.001 0.000 1.914 12 K HN 0.380 nan 8.250 nan 0.000 0.454 13 D N 0.227 120.631 120.400 0.007 0.000 2.274 13 D HA 0.232 4.871 4.640 -0.001 0.000 0.239 13 D C 0.206 176.518 176.300 0.019 0.000 1.104 13 D CA -0.147 53.859 54.000 0.010 0.000 0.840 13 D CB 1.790 42.593 40.800 0.006 0.000 1.100 13 D HN 0.380 nan 8.370 nan 0.000 0.477 14 A N 4.124 126.958 122.820 0.023 0.000 2.015 14 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 14 A C 1.876 179.481 177.584 0.036 0.000 1.163 14 A CA 1.104 53.160 52.037 0.031 0.000 0.646 14 A CB -0.320 18.697 19.000 0.028 0.000 0.806 14 A HN 0.733 nan 8.150 nan 0.000 0.448 15 E N -0.578 119.639 120.200 0.029 0.000 2.046 15 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 15 E C 1.973 178.596 176.600 0.039 0.000 0.982 15 E CA 1.253 57.671 56.400 0.030 0.000 0.800 15 E CB -0.019 29.693 29.700 0.021 0.000 0.756 15 E HN 0.438 nan 8.360 nan 0.000 0.449 16 K N 0.627 121.048 120.400 0.035 0.000 2.155 16 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 16 K C 1.929 178.576 176.600 0.078 0.000 1.052 16 K CA 0.276 56.588 56.287 0.043 0.000 0.948 16 K CB -0.136 32.374 32.500 0.018 0.000 0.728 16 K HN 0.067 nan 8.250 nan 0.000 0.448 17 L N 1.062 122.325 121.223 0.068 0.000 2.046 17 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 17 L C 2.170 179.137 176.870 0.162 0.000 1.077 17 L CA 1.905 56.807 54.840 0.103 0.000 0.747 17 L CB -0.574 41.525 42.059 0.067 0.000 0.896 17 L HN 0.431 nan 8.230 nan 0.000 0.432 18 Q N -0.328 119.537 119.800 0.108 0.000 2.172 18 Q HA -0.257 4.082 4.340 -0.001 0.000 0.200 18 Q C 2.051 178.107 176.000 0.092 0.000 0.964 18 Q CA 1.654 57.514 55.803 0.094 0.000 0.855 18 Q CB 0.027 28.802 28.738 0.060 0.000 0.918 18 Q HN 0.681 nan 8.270 nan 0.000 0.444 19 Q N -0.749 119.106 119.800 0.093 0.000 2.187 19 Q HA -0.166 4.173 4.340 -0.001 0.000 0.199 19 Q C 1.843 177.899 176.000 0.094 0.000 0.957 19 Q CA 0.799 56.645 55.803 0.072 0.000 0.857 19 Q CB -0.224 28.547 28.738 0.055 0.000 0.929 19 Q HN 0.434 nan 8.270 nan 0.000 0.453 20 Y N 0.584 120.895 120.300 0.018 0.000 2.097 20 Y HA -0.144 4.406 4.550 -0.001 0.000 0.282 20 Y C 2.097 178.035 175.900 0.065 0.000 1.152 20 Y CA 2.314 60.430 58.100 0.027 0.000 1.136 20 Y CB -0.846 37.637 38.460 0.039 0.000 0.975 20 Y HN 0.157 nan 8.280 nan 0.000 0.498 21 G N 0.011 108.851 108.800 0.066 0.000 2.446 21 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 21 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 21 G C 1.870 176.734 174.900 -0.060 0.000 1.168 21 G CA 1.418 46.506 45.100 -0.021 0.000 0.771 21 G HN 0.693 nan 8.290 nan 0.000 0.551 22 A N 0.638 123.449 122.820 -0.015 0.000 1.927 22 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 22 A C 2.431 179.996 177.584 -0.033 0.000 1.185 22 A CA 2.005 54.034 52.037 -0.013 0.000 0.639 22 A CB -0.360 18.643 19.000 0.004 0.000 0.820 22 A HN 0.397 nan 8.150 nan 0.000 0.451 23 R N -1.389 119.071 120.500 -0.068 0.000 2.280 23 R HA 0.189 4.529 4.340 -0.001 0.000 0.195 23 R C 1.736 178.012 176.300 -0.041 0.000 0.935 23 R CA 0.502 56.570 56.100 -0.053 0.000 1.033 23 R CB -0.005 30.260 30.300 -0.059 0.000 0.964 23 R HN 0.372 nan 8.270 nan 0.000 0.489 24 V N 0.801 120.658 119.914 -0.096 0.000 2.270 24 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 24 V C 2.378 178.544 176.094 0.121 0.000 1.043 24 V CA 2.085 64.395 62.300 0.017 0.000 1.014 24 V CB -0.605 31.176 31.823 -0.070 0.000 0.645 24 V HN 0.382 nan 8.190 nan 0.000 0.447 25 A N 0.901 123.749 122.820 0.048 0.000 1.958 25 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 25 A C 2.511 180.137 177.584 0.069 0.000 1.178 25 A CA 2.719 54.778 52.037 0.037 0.000 0.642 25 A CB -0.870 18.133 19.000 0.006 0.000 0.816 25 A HN 0.736 nan 8.150 nan 0.000 0.453 26 S N -0.502 115.247 115.700 0.082 0.000 2.423 26 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 26 S C 1.882 176.589 174.600 0.178 0.000 1.014 26 S CA 1.827 60.085 58.200 0.097 0.000 0.965 26 S CB -1.281 61.961 63.200 0.070 0.000 0.785 26 S HN 0.863 nan 8.310 nan 0.000 0.495 27 T N 0.577 115.296 114.554 0.275 0.000 2.985 27 T HA 0.189 4.538 4.350 -0.001 0.000 0.266 27 T C 1.789 176.862 174.700 0.621 0.000 1.076 27 T CA 0.653 63.037 62.100 0.474 0.000 1.135 27 T CB -0.698 68.529 68.868 0.597 0.000 0.890 27 T HN 0.381 nan 8.240 nan 0.000 0.480 28 L N 1.021 122.450 121.223 0.342 0.000 2.056 28 L HA 0.071 4.411 4.340 -0.001 0.000 0.207 28 L C 3.382 180.327 176.870 0.126 0.000 1.078 28 L CA 1.112 55.978 54.840 0.043 0.000 0.749 28 L CB -0.929 40.991 42.059 -0.232 0.000 0.901 28 L HN 0.366 nan 8.230 nan 0.000 0.433 29 A N 0.563 123.443 122.820 0.100 0.000 1.884 29 A HA -0.340 3.980 4.320 -0.001 0.000 0.219 29 A C 2.376 179.992 177.584 0.055 0.000 1.197 29 A CA 2.473 54.541 52.037 0.051 0.000 0.637 29 A CB -0.655 18.367 19.000 0.037 0.000 0.827 29 A HN 0.370 nan 8.150 nan 0.000 0.450 30 K N -1.507 118.937 120.400 0.073 0.000 2.034 30 K HA -0.216 4.104 4.320 -0.001 0.000 0.214 30 K C 1.302 177.776 176.600 -0.211 0.000 1.051 30 K CA 2.189 58.402 56.287 -0.123 0.000 0.931 30 K CB -0.360 31.992 32.500 -0.245 0.000 0.715 30 K HN 0.609 nan 8.250 nan 0.000 0.446 31 Y N 0.684 121.094 120.300 0.183 0.000 2.470 31 Y HA 0.187 4.736 4.550 -0.001 0.000 0.284 31 Y C 0.375 176.383 175.900 0.181 0.000 1.188 31 Y CA 0.014 58.248 58.100 0.224 0.000 1.269 31 Y CB 0.364 39.044 38.460 0.367 0.000 1.094 31 Y HN -0.032 nan 8.280 nan 0.000 0.518 32 S N 0.329 116.113 115.700 0.140 0.000 3.631 32 S HA -0.174 4.296 4.470 -0.001 0.000 0.366 32 S C 0.800 175.329 174.600 -0.118 0.000 0.993 32 S CA 0.294 58.505 58.200 0.017 0.000 1.167 32 S CB -1.439 61.776 63.200 0.024 0.000 0.909 32 S HN 0.759 nan 8.310 nan 0.000 0.478 33 G N 0.252 108.880 108.800 -0.288 0.000 2.448 33 G HA2 0.567 4.527 3.960 -0.001 0.000 0.285 33 G HA3 0.567 4.527 3.960 -0.001 0.000 0.285 33 G C -0.554 173.955 174.900 -0.651 0.000 1.176 33 G CA -0.433 44.070 45.100 -0.995 0.000 0.852 33 G HN 0.397 nan 8.290 nan 0.000 0.530 34 E N 0.716 120.497 120.200 -0.698 0.000 2.287 34 E HA 0.313 4.662 4.350 -0.001 0.000 0.274 34 E C -1.050 175.354 176.600 -0.327 0.000 0.896 34 E CA -0.657 55.512 56.400 -0.386 0.000 0.788 34 E CB 2.268 31.805 29.700 -0.271 0.000 1.244 34 E HN 0.267 nan 8.360 nan 0.000 0.408 35 V N 5.924 125.703 119.914 -0.225 0.000 2.485 35 V HA -0.019 4.101 4.120 -0.001 0.000 0.287 35 V C 1.026 177.063 176.094 -0.095 0.000 1.022 35 V CA 0.417 62.630 62.300 -0.144 0.000 1.067 35 V CB 0.880 32.648 31.823 -0.091 0.000 0.967 35 V HN 0.785 nan 8.190 nan 0.000 0.479 36 L N 6.136 127.322 121.223 -0.062 0.000 2.221 36 L HA 0.404 4.743 4.340 -0.001 0.000 0.202 36 L C 0.431 177.290 176.870 -0.019 0.000 1.074 36 L CA 1.349 56.175 54.840 -0.024 0.000 0.795 36 L CB 0.723 42.799 42.059 0.029 0.000 0.960 36 L HN 0.499 nan 8.230 nan 0.000 0.458 37 V N -0.677 119.225 119.914 -0.019 0.000 3.225 37 V HA 0.417 4.536 4.120 -0.001 0.000 0.293 37 V C -1.793 174.293 176.094 -0.012 0.000 1.405 37 V CA -0.797 61.493 62.300 -0.016 0.000 1.038 37 V CB 2.405 34.218 31.823 -0.017 0.000 1.123 37 V HN 0.312 nan 8.190 nan 0.000 0.447 38 K N 3.088 123.485 120.400 -0.005 0.000 2.502 38 K HA 0.956 5.276 4.320 -0.001 0.000 0.257 38 K C -0.536 176.070 176.600 0.010 0.000 0.938 38 K CA -0.600 55.691 56.287 0.006 0.000 0.819 38 K CB 2.543 35.052 32.500 0.016 0.000 1.333 38 K HN 1.311 nan 8.250 nan 0.000 0.434 39 G N 0.307 109.118 108.800 0.019 0.000 2.387 39 G HA2 0.278 4.238 3.960 -0.001 0.000 0.294 39 G HA3 0.278 4.238 3.960 -0.001 0.000 0.294 39 G C -1.405 173.517 174.900 0.037 0.000 1.509 39 G CA -0.920 44.194 45.100 0.022 0.000 0.806 39 G HN 0.404 nan 8.290 nan 0.000 0.546 40 S N -0.938 114.785 115.700 0.039 0.000 2.576 40 S HA 0.426 4.896 4.470 -0.001 0.000 0.276 40 S C 0.606 175.237 174.600 0.052 0.000 1.339 40 S CA -0.403 57.830 58.200 0.055 0.000 1.039 40 S CB 1.530 64.758 63.200 0.047 0.000 0.902 40 S HN 0.665 nan 8.310 nan 0.000 0.516 41 V N 3.015 122.978 119.914 0.081 0.000 2.530 41 V HA 0.200 4.319 4.120 -0.001 0.000 0.282 41 V C 0.467 176.596 176.094 0.058 0.000 1.048 41 V CA -0.159 62.184 62.300 0.071 0.000 0.997 41 V CB 1.153 33.070 31.823 0.156 0.000 0.987 41 V HN 0.843 nan 8.190 nan 0.000 0.477 42 E N 4.160 124.377 120.200 0.029 0.000 2.151 42 E HA 0.338 4.688 4.350 -0.001 0.000 0.275 42 E C -0.648 175.965 176.600 0.021 0.000 0.936 42 E CA -0.854 55.562 56.400 0.028 0.000 0.777 42 E CB 1.350 31.060 29.700 0.016 0.000 1.108 42 E HN 0.622 nan 8.360 nan 0.000 0.401 43 Q N 3.700 123.521 119.800 0.035 0.000 2.296 43 Q HA 0.151 4.490 4.340 -0.001 0.000 0.262 43 Q C 0.122 176.138 176.000 0.027 0.000 0.981 43 Q CA 0.437 56.259 55.803 0.033 0.000 0.905 43 Q CB 1.166 29.933 28.738 0.048 0.000 1.186 43 Q HN 0.777 nan 8.270 nan 0.000 0.399 44 L N 2.145 123.386 121.223 0.031 0.000 2.470 44 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 44 L C 0.457 177.398 176.870 0.118 0.000 1.071 44 L CA 0.071 54.942 54.840 0.051 0.000 0.850 44 L CB 0.371 42.449 42.059 0.030 0.000 1.040 44 L HN 0.647 nan 8.230 nan 0.000 0.475 45 H N -0.835 118.230 119.070 -0.009 0.000 3.112 45 H HA 0.376 4.932 4.556 -0.001 0.000 0.347 45 H C -0.152 175.183 175.328 0.011 0.000 1.188 45 H CA 0.296 56.343 56.048 -0.002 0.000 1.240 45 H CB 1.766 31.523 29.762 -0.009 0.000 1.920 45 H HN 0.168 nan 8.280 nan 0.000 0.535 46 G N 3.760 112.197 108.800 -0.604 0.000 2.598 46 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.244 46 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.244 46 G C -0.948 173.877 174.900 -0.125 0.000 1.302 46 G CA 0.185 45.038 45.100 -0.413 0.000 0.903 46 G HN 0.823 nan 8.290 nan 0.000 0.575 47 K N -0.949 119.430 120.400 -0.035 0.000 2.375 47 K HA 0.788 5.107 4.320 -0.001 0.000 0.249 47 K C -1.783 174.912 176.600 0.159 0.000 0.942 47 K CA -0.890 55.417 56.287 0.035 0.000 0.806 47 K CB 2.905 35.401 32.500 -0.006 0.000 1.227 47 K HN 1.078 nan 8.250 nan 0.000 0.430 48 F N 1.567 121.493 119.950 -0.040 0.000 2.588 48 F HA 0.254 4.781 4.527 -0.000 0.000 0.318 48 F C 0.557 176.314 175.800 -0.071 0.000 1.155 48 F CA -0.744 57.237 58.000 -0.031 0.000 0.967 48 F CB 2.078 41.081 39.000 0.005 0.000 1.236 48 F HN 0.657 nan 8.300 nan 0.000 0.455 49 E N 2.947 122.717 120.200 -0.716 0.000 2.418 49 E HA -0.039 4.310 4.350 -0.001 0.000 0.197 49 E C 0.112 176.226 176.600 -0.809 0.000 1.026 49 E CA 0.737 56.727 56.400 -0.683 0.000 0.862 49 E CB -0.073 29.201 29.700 -0.709 0.000 0.799 49 E HN 0.490 nan 8.360 nan 0.000 0.518 50 H N -0.638 117.982 119.070 -0.749 0.000 2.615 50 H HA 0.301 4.857 4.556 -0.001 0.000 0.346 50 H C 0.783 176.089 175.328 -0.037 0.000 1.200 50 H CA -0.379 55.453 56.048 -0.360 0.000 1.264 50 H CB 1.519 31.068 29.762 -0.356 0.000 1.699 50 H HN -0.186 nan 8.280 nan 0.000 0.567 51 K N -0.061 120.454 120.400 0.192 0.000 2.308 51 K HA 0.354 4.674 4.320 -0.001 0.000 0.197 51 K C 0.068 176.772 176.600 0.174 0.000 1.049 51 K CA 0.393 56.771 56.287 0.151 0.000 0.991 51 K CB 0.879 33.437 32.500 0.097 0.000 0.836 51 K HN 0.561 nan 8.250 nan 0.000 0.500 52 A N 0.209 123.146 122.820 0.195 0.000 2.609 52 A HA 0.523 4.842 4.320 -0.001 0.000 0.291 52 A C -1.640 176.037 177.584 0.155 0.000 1.096 52 A CA -0.852 51.274 52.037 0.148 0.000 0.684 52 A CB 1.403 20.454 19.000 0.085 0.000 1.282 52 A HN -0.040 nan 8.150 nan 0.000 0.412 53 Q N -0.103 119.752 119.800 0.091 0.000 2.397 53 Q HA 0.663 5.002 4.340 -0.001 0.000 0.275 53 Q C -1.461 174.543 176.000 0.006 0.000 1.090 53 Q CA -0.863 54.969 55.803 0.049 0.000 0.809 53 Q CB 2.593 31.345 28.738 0.023 0.000 1.362 53 Q HN 0.527 nan 8.270 nan 0.000 0.431 54 V N 2.127 122.025 119.914 -0.027 0.000 2.735 54 V HA 0.561 4.681 4.120 -0.001 0.000 0.310 54 V C -0.540 175.532 176.094 -0.037 0.000 1.061 54 V CA -0.689 61.594 62.300 -0.029 0.000 0.913 54 V CB 2.172 33.978 31.823 -0.029 0.000 1.005 54 V HN 0.635 nan 8.190 nan 0.000 0.428 55 I N 4.713 125.272 120.570 -0.018 0.000 2.382 55 I HA 0.431 4.600 4.170 -0.001 0.000 0.286 55 I C -0.767 175.359 176.117 0.016 0.000 1.002 55 I CA -0.348 60.961 61.300 0.016 0.000 1.135 55 I CB 1.566 39.579 38.000 0.022 0.000 1.288 55 I HN 0.316 nan 8.210 nan 0.000 0.448 56 L N 6.459 127.702 121.223 0.034 0.000 2.282 56 L HA 0.452 4.792 4.340 -0.001 0.000 0.288 56 L C 0.072 176.914 176.870 -0.046 0.000 1.033 56 L CA -0.386 54.400 54.840 -0.091 0.000 0.807 56 L CB 1.525 43.523 42.059 -0.101 0.000 1.209 56 L HN 0.619 nan 8.230 nan 0.000 0.423 57 E N 3.415 123.433 120.200 -0.304 0.000 2.179 57 E HA 0.588 4.938 4.350 -0.001 0.000 0.275 57 E C -1.628 174.596 176.600 -0.626 0.000 0.945 57 E CA -0.452 55.698 56.400 -0.417 0.000 0.792 57 E CB 1.324 30.849 29.700 -0.291 0.000 1.125 57 E HN 0.333 nan 8.360 nan 0.000 0.397 58 F N 2.848 122.593 119.950 -0.342 0.000 2.603 58 F HA 0.370 4.897 4.527 -0.001 0.000 0.317 58 F C -1.810 173.881 175.800 -0.182 0.000 1.066 58 F CA -2.253 55.628 58.000 -0.200 0.000 0.941 58 F CB 2.118 41.046 39.000 -0.119 0.000 1.291 58 F HN 0.410 nan 8.300 nan 0.000 0.472 59 P HA 0.022 nan 4.420 nan 0.000 0.237 59 P C -0.505 176.821 177.300 0.044 0.000 1.178 59 P CA 0.738 63.858 63.100 0.032 0.000 0.766 59 P CB 0.230 31.957 31.700 0.044 0.000 0.876 60 S N -2.977 112.771 115.700 0.079 0.000 2.595 60 S HA 0.342 4.811 4.470 -0.001 0.000 0.270 60 S C 0.609 175.235 174.600 0.042 0.000 1.145 60 S CA -0.947 57.285 58.200 0.053 0.000 0.825 60 S CB 1.375 64.609 63.200 0.057 0.000 1.107 60 S HN -0.128 nan 8.310 nan 0.000 0.461 61 R N 0.779 121.294 120.500 0.026 0.000 2.075 61 R HA -0.041 4.298 4.340 -0.001 0.000 0.232 61 R C 1.657 177.968 176.300 0.017 0.000 1.126 61 R CA 1.932 58.040 56.100 0.015 0.000 0.963 61 R CB -0.516 29.792 30.300 0.014 0.000 0.858 61 R HN 0.868 nan 8.270 nan 0.000 0.435 62 E N 0.395 120.612 120.200 0.028 0.000 2.097 62 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 62 E C 1.591 178.257 176.600 0.110 0.000 1.000 62 E CA 1.647 58.083 56.400 0.060 0.000 0.804 62 E CB -0.112 29.622 29.700 0.056 0.000 0.740 62 E HN 0.441 nan 8.360 nan 0.000 0.454 63 D N 0.298 120.759 120.400 0.101 0.000 2.117 63 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 63 D C 1.915 178.130 176.300 -0.142 0.000 0.982 63 D CA 1.263 55.363 54.000 0.166 0.000 0.828 63 D CB -0.293 40.663 40.800 0.261 0.000 0.967 63 D HN 0.169 nan 8.370 nan 0.000 0.464 64 A N 0.228 122.756 122.820 -0.486 0.000 1.877 64 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 64 A C 2.232 179.632 177.584 -0.306 0.000 1.186 64 A CA 1.381 52.773 52.037 -1.075 0.000 0.620 64 A CB -1.117 17.473 19.000 -0.684 0.000 0.822 64 A HN 0.329 nan 8.150 nan 0.000 0.443 65 Y N 1.333 121.531 120.300 -0.170 0.000 2.114 65 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 65 Y C 2.230 178.144 175.900 0.024 0.000 1.143 65 Y CA 2.261 60.349 58.100 -0.019 0.000 1.135 65 Y CB -0.289 38.140 38.460 -0.051 0.000 0.980 65 Y HN 0.339 nan 8.280 nan 0.000 0.499 66 N N -0.265 118.514 118.700 0.132 0.000 2.205 66 N HA -0.239 4.500 4.740 -0.001 0.000 0.186 66 N C 1.383 176.618 175.510 -0.458 0.000 1.015 66 N CA 1.504 54.547 53.050 -0.012 0.000 0.862 66 N CB -1.011 37.592 38.487 0.193 0.000 0.986 66 N HN 0.682 nan 8.380 nan 0.000 0.429 67 W N 0.912 121.735 121.300 -0.795 0.000 2.354 67 W HA -0.171 4.489 4.660 -0.000 0.000 0.315 67 W C 2.171 178.386 176.519 -0.507 0.000 1.206 67 W CA 1.005 57.767 57.345 -0.972 0.000 1.290 67 W CB -1.042 28.095 29.460 -0.539 0.000 1.152 67 W HN 0.116 nan 8.180 nan 0.000 0.489 68 Y N 0.066 119.943 120.300 -0.705 0.000 2.483 68 Y HA -0.196 4.354 4.550 -0.001 0.000 0.291 68 Y C 1.459 176.900 175.900 -0.765 0.000 1.143 68 Y CA 2.344 59.849 58.100 -0.991 0.000 1.289 68 Y CB -0.491 37.627 38.460 -0.569 0.000 0.983 68 Y HN 0.073 nan 8.280 nan 0.000 0.556 69 H N -1.530 117.242 119.070 -0.498 0.000 2.672 69 H HA 0.241 4.796 4.556 -0.001 0.000 0.277 69 H C 0.633 175.802 175.328 -0.265 0.000 1.074 69 H CA 0.242 56.075 56.048 -0.359 0.000 1.173 69 H CB 0.035 29.592 29.762 -0.341 0.000 1.558 69 H HN 0.074 nan 8.280 nan 0.000 0.539 70 S N -0.052 115.503 115.700 -0.242 0.000 2.572 70 S HA 0.008 4.477 4.470 -0.001 0.000 0.279 70 S C 1.291 175.847 174.600 -0.074 0.000 1.341 70 S CA -0.539 57.614 58.200 -0.078 0.000 1.043 70 S CB 1.630 64.816 63.200 -0.023 0.000 0.887 70 S HN 0.407 nan 8.310 nan 0.000 0.516 71 E N 1.538 121.738 120.200 0.000 0.000 2.085 71 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 71 E C 1.738 178.309 176.600 -0.049 0.000 0.994 71 E CA 1.690 58.071 56.400 -0.031 0.000 0.801 71 E CB -0.153 29.548 29.700 0.001 0.000 0.743 71 E HN 0.795 nan 8.360 nan 0.000 0.453 72 E N 0.143 120.350 120.200 0.012 0.000 2.049 72 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 72 E C 1.779 178.352 176.600 -0.045 0.000 1.007 72 E CA 1.451 57.864 56.400 0.021 0.000 0.809 72 E CB -0.412 29.358 29.700 0.117 0.000 0.749 72 E HN 0.338 nan 8.360 nan 0.000 0.450 73 Y N 1.176 121.343 120.300 -0.220 0.000 2.263 73 Y HA -0.149 4.400 4.550 -0.001 0.000 0.292 73 Y C 2.090 177.743 175.900 -0.412 0.000 1.130 73 Y CA 1.289 59.163 58.100 -0.377 0.000 1.179 73 Y CB 0.139 38.110 38.460 -0.816 0.000 0.998 73 Y HN -0.020 nan 8.280 nan 0.000 0.532 74 Q N -0.007 119.550 119.800 -0.405 0.000 2.170 74 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 74 Q C 2.412 178.196 176.000 -0.360 0.000 0.976 74 Q CA 1.244 56.786 55.803 -0.434 0.000 0.858 74 Q CB -0.544 28.011 28.738 -0.306 0.000 0.907 74 Q HN 0.616 nan 8.270 nan 0.000 0.433 75 A N 0.489 123.147 122.820 -0.270 0.000 2.125 75 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 75 A C 1.888 179.339 177.584 -0.222 0.000 1.156 75 A CA 0.786 52.705 52.037 -0.197 0.000 0.671 75 A CB -0.342 18.581 19.000 -0.129 0.000 0.794 75 A HN 0.295 nan 8.150 nan 0.000 0.459 76 L N -1.184 119.828 121.223 -0.351 0.000 2.607 76 L HA 0.174 4.513 4.340 -0.001 0.000 0.228 76 L C 1.812 178.534 176.870 -0.248 0.000 1.123 76 L CA 0.088 54.755 54.840 -0.289 0.000 0.890 76 L CB -0.147 41.676 42.059 -0.393 0.000 1.103 76 L HN 0.345 nan 8.230 nan 0.000 0.468 77 I N -0.907 119.455 120.570 -0.347 0.000 2.333 77 I HA -0.193 3.977 4.170 -0.001 0.000 0.246 77 I C 2.601 178.606 176.117 -0.186 0.000 1.106 77 I CA 0.690 61.808 61.300 -0.303 0.000 1.411 77 I CB -0.036 37.752 38.000 -0.354 0.000 1.082 77 I HN 0.104 nan 8.210 nan 0.000 0.420 78 S N 0.326 115.937 115.700 -0.149 0.000 2.368 78 S HA -0.249 4.220 4.470 -0.001 0.000 0.226 78 S C 2.088 176.638 174.600 -0.085 0.000 1.044 78 S CA 2.358 60.497 58.200 -0.102 0.000 1.062 78 S CB -0.366 62.784 63.200 -0.083 0.000 0.931 78 S HN 0.469 nan 8.310 nan 0.000 0.440 79 T N 1.386 115.900 114.554 -0.067 0.000 2.708 79 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 79 T C 1.910 176.573 174.700 -0.061 0.000 1.037 79 T CA 1.308 63.392 62.100 -0.027 0.000 1.146 79 T CB -0.261 68.624 68.868 0.030 0.000 0.865 79 T HN 0.354 nan 8.240 nan 0.000 0.435 80 R N 0.996 121.414 120.500 -0.137 0.000 2.083 80 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 80 R C 1.521 177.664 176.300 -0.262 0.000 1.137 80 R CA 1.954 57.796 56.100 -0.429 0.000 0.951 80 R CB -0.325 29.592 30.300 -0.638 0.000 0.851 80 R HN 0.269 nan 8.270 nan 0.000 0.434 81 D N 0.202 120.501 120.400 -0.170 0.000 2.371 81 D HA -0.061 4.579 4.640 -0.001 0.000 0.221 81 D C 1.641 177.896 176.300 -0.074 0.000 0.986 81 D CA 0.636 54.572 54.000 -0.108 0.000 0.899 81 D CB 0.166 40.913 40.800 -0.089 0.000 0.902 81 D HN 0.343 nan 8.370 nan 0.000 0.530 82 L N -0.328 120.851 121.223 -0.073 0.000 2.298 82 L HA 0.207 4.546 4.340 -0.001 0.000 0.209 82 L C 1.679 178.525 176.870 -0.039 0.000 1.084 82 L CA 0.081 54.894 54.840 -0.044 0.000 0.816 82 L CB -0.250 41.789 42.059 -0.033 0.000 0.967 82 L HN -0.067 nan 8.230 nan 0.000 0.460 86 S N 0.533 116.235 115.700 0.003 0.000 2.596 86 S HA 0.742 5.211 4.470 -0.001 0.000 0.270 86 S C -1.589 173.051 174.600 0.066 0.000 1.155 86 S CA -0.963 57.170 58.200 -0.113 0.000 0.827 86 S CB 2.382 65.662 63.200 0.134 0.000 1.130 86 S HN 0.413 nan 8.310 nan 0.000 0.467 87 Q N 0.697 120.520 119.800 0.038 0.000 2.353 87 Q HA 0.691 5.031 4.340 -0.001 0.000 0.268 87 Q C -1.797 174.379 176.000 0.293 0.000 1.045 87 Q CA -0.815 55.114 55.803 0.211 0.000 0.811 87 Q CB 1.498 30.348 28.738 0.185 0.000 1.305 87 Q HN 0.661 nan 8.270 nan 0.000 0.447 88 F N 1.722 121.689 119.950 0.029 0.000 2.449 88 F HA 0.343 4.869 4.527 -0.001 0.000 0.342 88 F C -0.364 175.433 175.800 -0.005 0.000 1.127 88 F CA -0.935 57.082 58.000 0.027 0.000 0.975 88 F CB 2.314 41.303 39.000 -0.018 0.000 1.146 88 F HN 0.499 nan 8.300 nan 0.000 0.444 89 Q N 3.255 123.152 119.800 0.161 0.000 2.282 89 Q HA 0.527 4.866 4.340 -0.001 0.000 0.260 89 Q C -1.137 174.936 176.000 0.122 0.000 0.964 89 Q CA -0.775 55.099 55.803 0.117 0.000 0.880 89 Q CB 2.357 31.154 28.738 0.100 0.000 1.286 89 Q HN 0.519 nan 8.270 nan 0.000 0.445 90 L N 3.182 124.466 121.223 0.102 0.000 2.307 90 L HA 0.651 4.991 4.340 -0.001 0.000 0.282 90 L C -1.379 175.557 176.870 0.110 0.000 1.051 90 L CA -0.125 54.784 54.840 0.115 0.000 0.804 90 L CB 0.690 42.813 42.059 0.108 0.000 1.197 90 L HN 0.687 nan 8.230 nan 0.000 0.431 91 I N 4.545 125.197 120.570 0.136 0.000 2.656 91 I HA 0.769 4.939 4.170 -0.001 0.000 0.292 91 I C 0.186 176.394 176.117 0.152 0.000 1.144 91 I CA -0.266 61.112 61.300 0.131 0.000 1.038 91 I CB 1.922 40.003 38.000 0.136 0.000 1.244 91 I HN 0.873 nan 8.210 nan 0.000 0.420 92 G N 0.000 108.866 108.800 0.111 0.000 5.446 92 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 92 G CA 0.000 45.164 45.100 0.106 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925