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 1jya_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILXFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEXLV QGAERLQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.925 175.900 0.042 0.000 1.272 2 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 2 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 3 S N 1.722 117.541 115.700 0.198 0.000 2.713 3 S HA 0.432 4.904 4.470 0.002 0.000 0.283 3 S C 0.583 175.300 174.600 0.196 0.000 1.161 3 S CA -0.616 57.684 58.200 0.166 0.000 0.999 3 S CB 1.049 64.316 63.200 0.112 0.000 1.039 3 S HN 0.648 nan 8.310 nan 0.000 0.548 4 F N 1.724 121.710 119.950 0.061 0.000 2.126 4 F HA -0.066 4.462 4.527 0.002 0.000 0.299 4 F C 2.029 177.841 175.800 0.020 0.000 1.096 4 F CA 2.164 60.188 58.000 0.039 0.000 1.255 4 F CB -0.713 38.303 39.000 0.025 0.000 0.997 4 F HN 0.689 nan 8.300 nan 0.000 0.479 5 E N 0.309 120.488 120.200 -0.036 0.000 2.085 5 E HA -0.236 4.115 4.350 0.002 0.000 0.194 5 E C 2.211 178.724 176.600 -0.146 0.000 0.994 5 E CA 1.784 58.093 56.400 -0.152 0.000 0.801 5 E CB -0.484 29.207 29.700 -0.015 0.000 0.743 5 E HN 0.597 nan 8.360 nan 0.000 0.453 6 Q N -0.337 119.454 119.800 -0.016 0.000 2.119 6 Q HA -0.018 4.323 4.340 0.002 0.000 0.201 6 Q C 2.186 178.252 176.000 0.110 0.000 0.972 6 Q CA 1.233 57.078 55.803 0.070 0.000 0.847 6 Q CB -0.141 28.684 28.738 0.145 0.000 0.903 6 Q HN 0.302 nan 8.270 nan 0.000 0.433 7 A N 1.040 123.880 122.820 0.034 0.000 1.898 7 A HA -0.146 4.175 4.320 0.002 0.000 0.216 7 A C 1.997 179.474 177.584 -0.179 0.000 1.181 7 A CA 0.948 52.911 52.037 -0.123 0.000 0.620 7 A CB -0.350 18.540 19.000 -0.185 0.000 0.819 7 A HN 0.214 nan 8.150 nan 0.000 0.442 8 I N 0.227 120.587 120.570 -0.349 0.000 2.252 8 I HA -0.165 4.006 4.170 0.002 0.000 0.245 8 I C 2.493 178.444 176.117 -0.277 0.000 1.102 8 I CA 1.924 62.972 61.300 -0.420 0.000 1.385 8 I CB -1.907 35.631 38.000 -0.769 0.000 1.064 8 I HN 0.242 nan 8.210 nan 0.000 0.414 9 T N 0.380 114.807 114.554 -0.212 0.000 2.684 9 T HA -0.269 4.083 4.350 0.002 0.000 0.267 9 T C 1.861 176.583 174.700 0.036 0.000 1.036 9 T CA 1.768 63.813 62.100 -0.091 0.000 1.148 9 T CB -0.245 68.588 68.868 -0.058 0.000 0.863 9 T HN 0.389 nan 8.240 nan 0.000 0.436 10 Q N 0.184 120.016 119.800 0.052 0.000 2.084 10 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 10 Q C 2.289 178.355 176.000 0.110 0.000 0.978 10 Q CA 1.140 56.997 55.803 0.090 0.000 0.844 10 Q CB -0.291 28.518 28.738 0.118 0.000 0.898 10 Q HN 0.413 nan 8.270 nan 0.000 0.426 11 L N -0.176 121.120 121.223 0.123 0.000 2.046 11 L HA -0.101 4.241 4.340 0.002 0.000 0.208 11 L C 1.800 178.829 176.870 0.265 0.000 1.077 11 L CA 1.696 56.650 54.840 0.190 0.000 0.747 11 L CB -0.598 41.579 42.059 0.196 0.000 0.896 11 L HN 0.234 nan 8.230 nan 0.000 0.432 12 F N -0.003 119.940 119.950 -0.011 0.000 2.234 12 F HA -0.144 4.385 4.527 0.003 0.000 0.299 12 F C 2.603 178.409 175.800 0.010 0.000 1.087 12 F CA 1.244 59.241 58.000 -0.005 0.000 1.340 12 F CB -0.772 38.215 39.000 -0.021 0.000 1.031 12 F HN 0.255 nan 8.300 nan 0.000 0.500 13 Q N -0.428 119.485 119.800 0.188 0.000 2.119 13 Q HA -0.208 4.134 4.340 0.002 0.000 0.201 13 Q C 2.126 178.169 176.000 0.072 0.000 0.972 13 Q CA 1.391 57.257 55.803 0.105 0.000 0.847 13 Q CB -0.235 28.552 28.738 0.083 0.000 0.903 13 Q HN 0.520 nan 8.270 nan 0.000 0.433 14 Q N 0.079 119.930 119.800 0.085 0.000 2.167 14 Q HA -0.068 4.274 4.340 0.002 0.000 0.202 14 Q C 1.703 177.751 176.000 0.081 0.000 0.970 14 Q CA 0.812 56.657 55.803 0.070 0.000 0.855 14 Q CB 0.129 28.927 28.738 0.100 0.000 0.911 14 Q HN 0.368 nan 8.270 nan 0.000 0.438 15 L N -0.136 121.121 121.223 0.056 0.000 2.591 15 L HA 0.107 4.449 4.340 0.002 0.000 0.228 15 L C 0.263 177.108 176.870 -0.043 0.000 1.133 15 L CA -0.196 54.639 54.840 -0.009 0.000 0.880 15 L CB 0.199 42.173 42.059 -0.141 0.000 1.033 15 L HN 0.006 nan 8.230 nan 0.000 0.450 16 S N 0.870 116.564 115.700 -0.011 0.000 3.682 16 S HA -0.135 4.336 4.470 0.002 0.000 0.354 16 S C 0.015 174.597 174.600 -0.031 0.000 1.034 16 S CA 0.428 58.624 58.200 -0.006 0.000 1.084 16 S CB -1.619 61.577 63.200 -0.006 0.000 0.903 16 S HN 0.285 nan 8.310 nan 0.000 0.470 17 L N 0.882 122.072 121.223 -0.055 0.000 2.334 17 L HA 0.569 4.910 4.340 0.002 0.000 0.276 17 L C 0.760 177.691 176.870 0.101 0.000 1.014 17 L CA -0.559 54.231 54.840 -0.083 0.000 0.815 17 L CB 1.747 43.554 42.059 -0.421 0.000 1.268 17 L HN 0.263 nan 8.230 nan 0.000 0.428 18 S N 2.706 118.469 115.700 0.106 0.000 2.537 18 S HA 0.296 4.767 4.470 0.002 0.000 0.286 18 S C -0.177 174.577 174.600 0.257 0.000 1.299 18 S CA -0.419 57.866 58.200 0.142 0.000 1.067 18 S CB -0.103 63.149 63.200 0.088 0.000 0.864 18 S HN 0.357 nan 8.310 nan 0.000 0.494 19 I N 7.116 127.793 120.570 0.178 0.000 2.312 19 I HA 0.265 4.436 4.170 0.002 0.000 0.291 19 I C -1.781 174.349 176.117 0.021 0.000 1.031 19 I CA -2.136 59.211 61.300 0.077 0.000 1.293 19 I CB 0.794 38.790 38.000 -0.006 0.000 1.403 19 I HN 0.507 nan 8.210 nan 0.000 0.484 20 P HA -0.066 nan 4.420 nan 0.000 0.266 20 P C 0.644 177.936 177.300 -0.013 0.000 1.193 20 P CA -0.063 63.038 63.100 0.002 0.000 0.770 20 P CB 0.645 32.343 31.700 -0.004 0.000 0.836 21 D N 0.954 121.355 120.400 0.001 0.000 2.123 21 D HA -0.106 4.535 4.640 0.002 0.000 0.196 21 D C -0.151 176.145 176.300 -0.006 0.000 0.992 21 D CA 1.391 55.390 54.000 -0.001 0.000 0.833 21 D CB 0.225 41.028 40.800 0.006 0.000 0.954 21 D HN 0.307 nan 8.370 nan 0.000 0.455 22 T N 0.957 115.510 114.554 -0.003 0.000 2.791 22 T HA 0.431 4.782 4.350 0.002 0.000 0.288 22 T C 0.167 174.866 174.700 -0.002 0.000 0.999 22 T CA -0.527 61.574 62.100 0.001 0.000 0.952 22 T CB 1.764 70.637 68.868 0.009 0.000 0.938 22 T HN -0.039 nan 8.240 nan 0.000 0.444 23 I N 3.931 124.497 120.570 -0.006 0.000 2.363 23 I HA 0.135 4.306 4.170 0.002 0.000 0.292 23 I C 0.890 177.050 176.117 0.071 0.000 1.075 23 I CA -0.484 60.814 61.300 -0.004 0.000 1.333 23 I CB 0.498 38.469 38.000 -0.049 0.000 1.415 23 I HN 0.443 nan 8.210 nan 0.000 0.502 24 E N 8.942 129.187 120.200 0.076 0.000 2.392 24 E HA 0.111 4.462 4.350 0.002 0.000 0.256 24 E C -1.381 175.312 176.600 0.156 0.000 1.145 24 E CA -1.580 54.873 56.400 0.088 0.000 0.929 24 E CB 0.451 30.188 29.700 0.062 0.000 0.998 24 E HN 0.377 nan 8.360 nan 0.000 0.442 25 P HA -0.080 nan 4.420 nan 0.000 0.218 25 P C 0.347 177.603 177.300 -0.072 0.000 1.149 25 P CA 0.898 63.950 63.100 -0.080 0.000 0.817 25 P CB 0.390 32.023 31.700 -0.112 0.000 0.785 26 V N 1.608 121.550 119.914 0.046 0.000 2.495 26 V HA 0.310 4.431 4.120 0.002 0.000 0.298 26 V C 0.122 176.309 176.094 0.155 0.000 1.031 26 V CA -0.704 61.652 62.300 0.094 0.000 0.871 26 V CB 2.365 34.212 31.823 0.040 0.000 0.988 26 V HN -0.107 nan 8.190 nan 0.000 0.432 27 I N 3.851 124.555 120.570 0.224 0.000 2.418 27 I HA 0.566 4.738 4.170 0.002 0.000 0.287 27 I C 0.649 176.897 176.117 0.218 0.000 1.008 27 I CA 0.050 61.476 61.300 0.210 0.000 1.104 27 I CB 1.555 39.664 38.000 0.182 0.000 1.264 27 I HN 0.738 nan 8.210 nan 0.000 0.438 28 G N 5.355 114.282 108.800 0.212 0.000 2.434 28 G HA2 0.650 4.611 3.960 0.002 0.000 0.330 28 G HA3 0.650 4.611 3.960 0.002 0.000 0.330 28 G C -1.094 173.854 174.900 0.081 0.000 1.155 28 G CA -0.346 44.824 45.100 0.118 0.000 0.917 28 G HN 0.325 nan 8.290 nan 0.000 0.493 29 V N 0.758 120.635 119.914 -0.060 0.000 2.733 29 V HA 0.415 4.536 4.120 0.002 0.000 0.306 29 V C -0.642 175.366 176.094 -0.142 0.000 1.084 29 V CA -1.024 61.200 62.300 -0.127 0.000 0.905 29 V CB 2.068 33.787 31.823 -0.173 0.000 1.010 29 V HN 0.770 nan 8.190 nan 0.000 0.424 30 K N 3.604 123.928 120.400 -0.127 0.000 2.263 30 K HA 0.683 5.004 4.320 0.002 0.000 0.272 30 K C -1.281 175.269 176.600 -0.083 0.000 1.033 30 K CA -0.264 55.965 56.287 -0.096 0.000 0.884 30 K CB 1.425 33.877 32.500 -0.081 0.000 1.107 30 K HN 0.428 nan 8.250 nan 0.000 0.460 31 V N 5.329 125.218 119.914 -0.041 0.000 2.376 31 V HA 0.570 4.691 4.120 0.002 0.000 0.287 31 V C 0.894 177.021 176.094 0.055 0.000 1.015 31 V CA 0.128 62.419 62.300 -0.015 0.000 0.834 31 V CB 0.417 32.224 31.823 -0.028 0.000 1.001 31 V HN 1.048 nan 8.190 nan 0.000 0.428 32 G N 5.293 114.099 108.800 0.010 0.000 2.596 32 G HA2 -0.303 3.658 3.960 0.002 0.000 0.304 32 G HA3 -0.303 3.658 3.960 0.002 0.000 0.304 32 G C 0.590 175.434 174.900 -0.094 0.000 1.189 32 G CA 0.726 45.824 45.100 -0.004 0.000 0.986 32 G HN 1.015 nan 8.290 nan 0.000 0.548 33 E N -0.044 120.006 120.200 -0.250 0.000 2.451 33 E HA 0.484 4.835 4.350 0.002 0.000 0.194 33 E C -0.304 175.920 176.600 -0.627 0.000 1.027 33 E CA -0.389 55.744 56.400 -0.445 0.000 0.914 33 E CB 0.100 29.473 29.700 -0.545 0.000 1.054 33 E HN 0.344 nan 8.360 nan 0.000 0.461 34 F N 1.581 121.488 119.950 -0.071 0.000 2.449 34 F HA 0.509 5.037 4.527 0.002 0.000 0.342 34 F C 0.138 175.863 175.800 -0.126 0.000 1.127 34 F CA -1.199 56.750 58.000 -0.085 0.000 0.975 34 F CB 1.747 40.701 39.000 -0.078 0.000 1.146 34 F HN -0.022 nan 8.300 nan 0.000 0.444 35 A N 3.121 125.938 122.820 -0.005 0.000 2.309 35 A HA 0.587 4.909 4.320 0.002 0.000 0.290 35 A C -0.682 176.723 177.584 -0.299 0.000 1.206 35 A CA -0.414 51.530 52.037 -0.154 0.000 0.850 35 A CB -0.215 18.691 19.000 -0.158 0.000 1.118 35 A HN 0.880 nan 8.150 nan 0.000 0.523 36 C N 2.084 121.172 119.300 -0.353 0.000 2.411 36 C HA 0.662 5.123 4.460 0.002 0.000 0.330 36 C C 0.091 174.721 174.990 -0.601 0.000 1.224 36 C CA -0.500 58.272 59.018 -0.410 0.000 1.770 36 C CB 0.206 27.825 27.740 -0.201 0.000 2.297 36 C HN 0.959 nan 8.230 nan 0.000 0.507 37 H N 1.130 119.936 119.070 -0.441 0.000 2.495 37 H HA 0.703 5.261 4.556 0.003 0.000 0.348 37 H C -0.593 174.500 175.328 -0.392 0.000 1.113 37 H CA -0.361 55.370 56.048 -0.529 0.000 1.195 37 H CB 1.068 30.203 29.762 -1.045 0.000 1.521 37 H HN 0.503 nan 8.280 nan 0.000 0.509 38 I N 2.106 122.691 120.570 0.025 0.000 2.465 38 I HA 0.454 4.626 4.170 0.002 0.000 0.291 38 I C -0.091 176.192 176.117 0.277 0.000 1.014 38 I CA -0.393 61.003 61.300 0.159 0.000 1.093 38 I CB 2.167 40.290 38.000 0.206 0.000 1.267 38 I HN 0.525 nan 8.210 nan 0.000 0.431 39 T N 3.583 118.289 114.554 0.252 0.000 2.802 39 T HA 0.217 4.568 4.350 0.002 0.000 0.311 39 T C -1.663 173.000 174.700 -0.063 0.000 1.405 39 T CA -0.578 61.531 62.100 0.015 0.000 1.016 39 T CB 1.987 70.867 68.868 0.020 0.000 1.352 39 T HN 0.689 nan 8.240 nan 0.000 0.498 40 E N 1.840 121.799 120.200 -0.402 0.000 2.046 40 E HA 0.418 4.770 4.350 0.002 0.000 0.279 40 E C -1.475 175.115 176.600 -0.015 0.000 0.989 40 E CA -0.393 55.899 56.400 -0.181 0.000 0.798 40 E CB 0.265 29.782 29.700 -0.305 0.000 1.086 40 E HN 0.602 nan 8.360 nan 0.000 0.399 41 H N 5.270 124.303 119.070 -0.062 0.000 3.188 41 H HA 0.288 4.845 4.556 0.002 0.000 0.325 41 H C -2.781 172.521 175.328 -0.043 0.000 1.033 41 H CA -1.439 54.571 56.048 -0.063 0.000 1.443 41 H CB 1.312 31.028 29.762 -0.077 0.000 1.968 41 H HN 0.349 nan 8.280 nan 0.000 0.449 42 P HA 0.106 nan 4.420 nan 0.000 0.297 42 P C -0.358 176.895 177.300 -0.079 0.000 1.303 42 P CA -0.569 62.352 63.100 -0.299 0.000 0.753 42 P CB 1.057 32.584 31.700 -0.288 0.000 1.281 43 V N -0.179 119.716 119.914 -0.033 0.000 2.644 43 V HA 0.198 4.319 4.120 0.002 0.000 0.305 43 V C 1.824 177.916 176.094 -0.002 0.000 1.053 43 V CA 2.014 64.308 62.300 -0.009 0.000 1.186 43 V CB -0.766 31.056 31.823 -0.002 0.000 0.895 43 V HN 1.105 nan 8.190 nan 0.000 0.490 44 G N 3.332 112.146 108.800 0.022 0.000 2.176 44 G HA2 -0.172 3.790 3.960 0.002 0.000 0.253 44 G HA3 -0.172 3.790 3.960 0.002 0.000 0.253 44 G C 0.020 174.948 174.900 0.046 0.000 0.979 44 G CA -0.017 45.106 45.100 0.039 0.000 0.641 44 G HN 0.625 nan 8.290 nan 0.000 0.530 45 Q N 0.030 119.853 119.800 0.038 0.000 2.337 45 Q HA 0.576 4.917 4.340 0.002 0.000 0.270 45 Q C -0.367 175.687 176.000 0.089 0.000 1.043 45 Q CA -0.736 55.099 55.803 0.054 0.000 0.794 45 Q CB 2.069 30.818 28.738 0.018 0.000 1.281 45 Q HN 0.256 nan 8.270 nan 0.000 0.446 46 I N 3.687 124.331 120.570 0.124 0.000 2.297 46 I HA 0.245 4.417 4.170 0.002 0.000 0.291 46 I C 0.243 176.470 176.117 0.182 0.000 1.033 46 I CA -0.451 60.952 61.300 0.172 0.000 1.253 46 I CB 0.446 38.548 38.000 0.170 0.000 1.396 46 I HN 0.501 nan 8.210 nan 0.000 0.476 50 T N 1.463 116.230 114.554 0.355 0.000 2.864 50 T HA 0.723 5.075 4.350 0.002 0.000 0.299 50 T C -2.115 172.758 174.700 0.288 0.000 1.166 50 T CA -0.609 61.616 62.100 0.208 0.000 1.007 50 T CB 1.505 70.421 68.868 0.081 0.000 1.219 50 T HN 0.700 nan 8.240 nan 0.000 0.506 51 L N 5.382 126.737 121.223 0.221 0.000 2.335 51 L HA 0.474 4.816 4.340 0.002 0.000 0.268 51 L C -1.781 175.175 176.870 0.143 0.000 1.037 51 L CA -1.667 53.272 54.840 0.164 0.000 0.895 51 L CB 0.858 42.945 42.059 0.047 0.000 1.266 51 L HN 0.500 nan 8.230 nan 0.000 0.439 52 P HA 0.333 nan 4.420 nan 0.000 0.278 52 P C -0.756 176.624 177.300 0.132 0.000 1.266 52 P CA -0.542 62.673 63.100 0.191 0.000 0.807 52 P CB 1.348 33.137 31.700 0.149 0.000 1.094 53 S N 0.387 116.169 115.700 0.137 0.000 2.474 53 S HA 0.413 4.884 4.470 0.002 0.000 0.321 53 S C 0.305 174.969 174.600 0.106 0.000 1.080 53 S CA -0.593 57.666 58.200 0.099 0.000 1.106 53 S CB 0.096 63.333 63.200 0.062 0.000 0.984 53 S HN 0.256 nan 8.310 nan 0.000 0.464 54 L N 2.016 123.310 121.223 0.119 0.000 2.439 54 L HA 0.447 4.788 4.340 0.002 0.000 0.259 54 L C 0.554 177.480 176.870 0.094 0.000 1.129 54 L CA -0.841 54.064 54.840 0.109 0.000 0.803 54 L CB 0.494 42.640 42.059 0.146 0.000 1.161 54 L HN 0.497 nan 8.230 nan 0.000 0.462 55 D N 0.998 121.445 120.400 0.080 0.000 2.316 55 D HA 0.012 4.653 4.640 0.002 0.000 0.245 55 D C 0.574 176.914 176.300 0.066 0.000 1.171 55 D CA -0.177 53.864 54.000 0.067 0.000 0.856 55 D CB 0.863 41.700 40.800 0.063 0.000 1.090 55 D HN 0.394 nan 8.370 nan 0.000 0.476 56 N N 3.278 122.015 118.700 0.060 0.000 2.513 56 N HA -0.138 4.603 4.740 0.002 0.000 0.187 56 N C 0.823 176.355 175.510 0.038 0.000 1.056 56 N CA 0.600 53.681 53.050 0.052 0.000 0.907 56 N CB -0.054 38.462 38.487 0.048 0.000 0.954 56 N HN 0.590 nan 8.380 nan 0.000 0.445 57 N N 0.253 118.975 118.700 0.037 0.000 2.409 57 N HA -0.033 4.708 4.740 0.002 0.000 0.179 57 N C -0.454 175.073 175.510 0.029 0.000 1.032 57 N CA 0.153 53.220 53.050 0.028 0.000 0.898 57 N CB 0.238 38.741 38.487 0.027 0.000 0.971 57 N HN 0.110 nan 8.380 nan 0.000 0.441 58 D N 2.065 122.489 120.400 0.041 0.000 2.417 58 D HA 0.046 4.687 4.640 0.002 0.000 0.250 58 D C 0.134 176.451 176.300 0.028 0.000 1.166 58 D CA 0.615 54.641 54.000 0.044 0.000 0.881 58 D CB 0.785 41.630 40.800 0.075 0.000 1.164 58 D HN 0.215 nan 8.370 nan 0.000 0.467 59 E N 1.280 121.490 120.200 0.017 0.000 2.342 59 E HA 0.035 4.386 4.350 0.002 0.000 0.257 59 E C 1.236 177.837 176.600 0.001 0.000 1.150 59 E CA -0.695 55.706 56.400 0.002 0.000 0.926 59 E CB 1.412 31.109 29.700 -0.004 0.000 1.074 59 E HN 0.295 nan 8.360 nan 0.000 0.449 60 K N 1.083 121.474 120.400 -0.014 0.000 2.034 60 K HA -0.293 4.028 4.320 0.002 0.000 0.214 60 K C 1.460 178.056 176.600 -0.007 0.000 1.051 60 K CA 2.086 58.362 56.287 -0.018 0.000 0.931 60 K CB 0.030 32.513 32.500 -0.030 0.000 0.715 60 K HN 0.336 nan 8.250 nan 0.000 0.446 61 E N -0.145 120.048 120.200 -0.012 0.000 2.153 61 E HA -0.104 4.247 4.350 0.002 0.000 0.194 61 E C 1.959 178.546 176.600 -0.022 0.000 0.988 61 E CA 1.637 58.026 56.400 -0.019 0.000 0.811 61 E CB -0.379 29.306 29.700 -0.025 0.000 0.746 61 E HN 0.339 nan 8.360 nan 0.000 0.466 62 T N 0.762 115.310 114.554 -0.010 0.000 2.777 62 T HA -0.032 4.319 4.350 0.002 0.000 0.266 62 T C 1.790 176.516 174.700 0.043 0.000 1.040 62 T CA 0.762 62.854 62.100 -0.013 0.000 1.141 62 T CB -0.163 68.712 68.868 0.013 0.000 0.868 62 T HN 0.068 nan 8.240 nan 0.000 0.444 63 L N 0.354 121.638 121.223 0.102 0.000 2.056 63 L HA 0.044 4.385 4.340 0.002 0.000 0.207 63 L C 2.370 179.342 176.870 0.168 0.000 1.078 63 L CA 1.058 56.018 54.840 0.199 0.000 0.749 63 L CB -0.504 41.624 42.059 0.115 0.000 0.901 63 L HN 0.244 nan 8.230 nan 0.000 0.433 64 L N -0.306 120.959 121.223 0.069 0.000 2.291 64 L HA -0.123 4.218 4.340 0.002 0.000 0.214 64 L C 2.748 179.621 176.870 0.005 0.000 1.120 64 L CA 1.020 55.884 54.840 0.040 0.000 0.799 64 L CB -0.445 41.622 42.059 0.014 0.000 0.925 64 L HN 0.368 nan 8.230 nan 0.000 0.446 65 S N -1.926 113.748 115.700 -0.042 0.000 2.447 65 S HA -0.177 4.295 4.470 0.002 0.000 0.233 65 S C 1.795 176.307 174.600 -0.147 0.000 1.006 65 S CA 0.577 58.704 58.200 -0.122 0.000 0.957 65 S CB -0.523 62.574 63.200 -0.172 0.000 0.773 65 S HN 0.474 nan 8.310 nan 0.000 0.507 66 H N 1.612 120.652 119.070 -0.050 0.000 2.521 66 H HA 0.141 4.698 4.556 0.001 0.000 0.286 66 H C 1.121 176.405 175.328 -0.074 0.000 1.034 66 H CA 1.087 57.101 56.048 -0.056 0.000 1.278 66 H CB -0.238 29.502 29.762 -0.037 0.000 1.386 66 H HN 0.656 nan 8.280 nan 0.000 0.567 67 N N 0.277 118.997 118.700 0.032 0.000 2.336 67 N HA 0.019 4.760 4.740 0.002 0.000 0.189 67 N C 0.425 175.902 175.510 -0.055 0.000 1.113 67 N CA -0.360 52.680 53.050 -0.017 0.000 0.858 67 N CB 0.588 39.074 38.487 -0.001 0.000 0.970 67 N HN 0.051 nan 8.380 nan 0.000 0.471 68 I N 2.023 122.522 120.570 -0.119 0.000 2.813 68 I HA -0.036 4.135 4.170 0.002 0.000 0.287 68 I C 0.048 176.029 176.117 -0.226 0.000 1.196 68 I CA -0.713 60.430 61.300 -0.261 0.000 1.421 68 I CB 0.075 37.845 38.000 -0.382 0.000 1.365 68 I HN -0.021 nan 8.210 nan 0.000 0.591 69 F N 5.375 125.311 119.950 -0.024 0.000 2.490 69 F HA 0.577 5.105 4.527 0.001 0.000 0.336 69 F C 0.564 176.350 175.800 -0.023 0.000 1.178 69 F CA -0.056 57.928 58.000 -0.026 0.000 1.301 69 F CB -0.329 38.661 39.000 -0.017 0.000 1.175 69 F HN 0.575 nan 8.300 nan 0.000 0.593 70 S N 0.561 116.394 115.700 0.221 0.000 2.840 70 S HA 0.328 4.800 4.470 0.002 0.000 0.307 70 S C 0.093 174.771 174.600 0.131 0.000 1.180 70 S CA -0.840 57.440 58.200 0.132 0.000 0.846 70 S CB 1.428 64.650 63.200 0.035 0.000 1.233 70 S HN 0.744 nan 8.310 nan 0.000 0.548 71 Q N 0.097 119.944 119.800 0.079 0.000 2.435 71 Q HA 0.117 4.458 4.340 0.002 0.000 0.207 71 Q C -0.571 175.452 176.000 0.039 0.000 0.956 71 Q CA 0.671 56.508 55.803 0.056 0.000 0.917 71 Q CB -0.038 28.725 28.738 0.041 0.000 0.997 71 Q HN 0.581 nan 8.270 nan 0.000 0.497 72 D N 0.920 121.341 120.400 0.034 0.000 2.396 72 D HA 0.068 4.709 4.640 0.002 0.000 0.225 72 D C 0.893 177.204 176.300 0.019 0.000 1.121 72 D CA -0.355 53.658 54.000 0.021 0.000 0.853 72 D CB 0.768 41.574 40.800 0.011 0.000 1.043 72 D HN 0.197 nan 8.370 nan 0.000 0.500 73 I N 0.801 121.382 120.570 0.020 0.000 3.241 73 I HA -0.040 4.131 4.170 0.002 0.000 0.280 73 I C 0.891 177.012 176.117 0.006 0.000 1.320 73 I CA 0.558 61.868 61.300 0.017 0.000 1.413 73 I CB 0.007 38.020 38.000 0.022 0.000 1.060 73 I HN 0.250 nan 8.210 nan 0.000 0.500 74 L N 1.062 122.286 121.223 0.002 0.000 2.607 74 L HA 0.217 4.559 4.340 0.002 0.000 0.228 74 L C 1.074 177.923 176.870 -0.035 0.000 1.123 74 L CA -0.090 54.747 54.840 -0.006 0.000 0.890 74 L CB -0.225 41.838 42.059 0.006 0.000 1.103 74 L HN 0.191 nan 8.230 nan 0.000 0.468 75 K N 3.188 123.563 120.400 -0.041 0.000 2.447 75 K HA 0.079 4.400 4.320 0.002 0.000 0.281 75 K C -2.088 174.440 176.600 -0.121 0.000 1.031 75 K CA -1.284 54.966 56.287 -0.061 0.000 1.019 75 K CB 0.649 33.124 32.500 -0.042 0.000 0.918 75 K HN -0.119 nan 8.250 nan 0.000 0.476 76 P HA 0.095 nan 4.420 nan 0.000 0.274 76 P C -0.576 176.543 177.300 -0.300 0.000 1.231 76 P CA -0.332 62.633 63.100 -0.225 0.000 0.790 76 P CB 0.731 32.341 31.700 -0.150 0.000 0.951 77 I N 2.428 122.661 120.570 -0.561 0.000 2.359 77 I HA 0.238 4.409 4.170 0.002 0.000 0.294 77 I C 0.476 176.399 176.117 -0.324 0.000 0.987 77 I CA -1.016 59.959 61.300 -0.542 0.000 1.225 77 I CB 0.946 38.356 38.000 -0.982 0.000 1.366 77 I HN 0.281 nan 8.210 nan 0.000 0.466 78 L N 7.483 128.644 121.223 -0.102 0.000 2.276 78 L HA 0.513 4.854 4.340 0.002 0.000 0.286 78 L C 0.320 177.269 176.870 0.131 0.000 1.061 78 L CA 0.593 55.449 54.840 0.027 0.000 0.807 78 L CB 0.900 42.974 42.059 0.023 0.000 1.177 78 L HN 0.831 nan 8.230 nan 0.000 0.429 79 S N 4.152 119.990 115.700 0.231 0.000 2.794 79 S HA 0.637 5.108 4.470 0.002 0.000 0.299 79 S C -1.380 173.418 174.600 0.330 0.000 1.179 79 S CA -0.835 57.539 58.200 0.290 0.000 0.838 79 S CB 1.329 64.753 63.200 0.373 0.000 1.206 79 S HN 0.770 nan 8.310 nan 0.000 0.523 80 W N 1.425 122.758 121.300 0.055 0.000 2.998 80 W HA 0.394 5.054 4.660 0.001 0.000 0.335 80 W C -1.988 174.486 176.519 -0.076 0.000 1.110 80 W CA -0.304 57.036 57.345 -0.008 0.000 1.230 80 W CB 2.060 31.516 29.460 -0.007 0.000 1.405 80 W HN 0.863 nan 8.180 nan 0.000 0.493 81 D N 3.994 124.075 120.400 -0.531 0.000 2.428 81 D HA 0.036 4.677 4.640 0.002 0.000 0.221 81 D C 1.277 177.354 176.300 -0.371 0.000 1.123 81 D CA 0.105 53.834 54.000 -0.451 0.000 0.869 81 D CB 1.002 41.373 40.800 -0.715 0.000 1.032 81 D HN 0.596 nan 8.370 nan 0.000 0.506 82 E N 1.926 122.143 120.200 0.029 0.000 2.160 82 E HA -0.156 4.195 4.350 0.002 0.000 0.195 82 E C 1.411 178.040 176.600 0.048 0.000 0.991 82 E CA 0.818 57.324 56.400 0.177 0.000 0.810 82 E CB 0.013 29.802 29.700 0.148 0.000 0.742 82 E HN 0.255 nan 8.360 nan 0.000 0.466 83 V N 1.425 121.311 119.914 -0.046 0.000 2.346 83 V HA -0.085 4.036 4.120 0.002 0.000 0.244 83 V C 2.501 178.560 176.094 -0.058 0.000 1.037 83 V CA 1.863 64.140 62.300 -0.038 0.000 1.029 83 V CB -0.712 31.084 31.823 -0.045 0.000 0.663 83 V HN 0.535 nan 8.190 nan 0.000 0.454 84 G N -0.583 108.119 108.800 -0.164 0.000 2.484 84 G HA2 0.196 4.157 3.960 0.002 0.000 0.218 84 G HA3 0.196 4.157 3.960 0.002 0.000 0.218 84 G C 1.227 176.066 174.900 -0.101 0.000 1.130 84 G CA 0.750 45.790 45.100 -0.099 0.000 0.784 84 G HN 1.106 nan 8.290 nan 0.000 0.543 85 G N 0.684 109.318 108.800 -0.277 0.000 2.256 85 G HA2 -0.169 3.792 3.960 0.002 0.000 0.272 85 G HA3 -0.169 3.792 3.960 0.002 0.000 0.272 85 G C 0.028 174.667 174.900 -0.436 0.000 1.076 85 G CA 0.481 45.522 45.100 -0.099 0.000 0.882 85 G HN 1.346 nan 8.290 nan 0.000 0.497 86 H N -2.433 115.957 119.070 -1.133 0.000 3.017 86 H HA 0.691 5.248 4.556 0.002 0.000 0.346 86 H C -3.270 171.208 175.328 -1.416 0.000 1.286 86 H CA -1.744 53.593 56.048 -1.185 0.000 1.120 86 H CB 1.580 31.064 29.762 -0.463 0.000 1.860 86 H HN 0.157 nan 8.280 nan 0.000 0.542 87 P HA 0.248 nan 4.420 nan 0.000 0.276 87 P C -0.569 176.762 177.300 0.052 0.000 1.244 87 P CA -0.570 62.443 63.100 -0.147 0.000 0.801 87 P CB 2.005 33.803 31.700 0.165 0.000 1.006 88 V N 2.386 122.373 119.914 0.122 0.000 2.623 88 V HA 0.283 4.405 4.120 0.002 0.000 0.304 88 V C -0.210 176.053 176.094 0.281 0.000 1.054 88 V CA -0.665 61.758 62.300 0.205 0.000 0.882 88 V CB 1.739 33.635 31.823 0.122 0.000 1.002 88 V HN 0.413 nan 8.190 nan 0.000 0.424 89 L N 6.803 128.191 121.223 0.276 0.000 2.307 89 L HA 0.875 5.216 4.340 0.002 0.000 0.284 89 L C -0.937 176.136 176.870 0.338 0.000 1.023 89 L CA 0.040 54.997 54.840 0.195 0.000 0.810 89 L CB 1.341 43.439 42.059 0.065 0.000 1.231 89 L HN 0.814 nan 8.230 nan 0.000 0.423 90 W N 4.109 125.471 121.300 0.103 0.000 3.074 90 W HA 0.571 5.233 4.660 0.004 0.000 0.332 90 W C -1.722 174.852 176.519 0.093 0.000 1.253 90 W CA -0.862 56.566 57.345 0.139 0.000 1.180 90 W CB 1.177 30.741 29.460 0.174 0.000 1.445 90 W HN 0.694 nan 8.180 nan 0.000 0.573 91 N N 1.279 120.185 118.700 0.344 0.000 2.774 91 N HA 0.763 5.504 4.740 0.002 0.000 0.264 91 N C -1.703 174.035 175.510 0.379 0.000 1.415 91 N CA -0.912 52.236 53.050 0.164 0.000 0.815 91 N CB 2.602 41.100 38.487 0.019 0.000 1.514 91 N HN 0.693 nan 8.380 nan 0.000 0.523 92 R N -0.951 119.710 120.500 0.268 0.000 2.663 92 R HA 0.390 4.732 4.340 0.002 0.000 0.267 92 R C -1.895 174.500 176.300 0.158 0.000 1.038 92 R CA -0.473 55.784 56.100 0.262 0.000 0.886 92 R CB 1.659 32.173 30.300 0.358 0.000 1.249 92 R HN 0.924 nan 8.270 nan 0.000 0.463 93 Q N 1.610 121.486 119.800 0.127 0.000 2.522 93 Q HA 0.543 4.884 4.340 0.002 0.000 0.285 93 Q C -2.962 173.085 176.000 0.079 0.000 0.982 93 Q CA -2.271 53.586 55.803 0.088 0.000 0.805 93 Q CB 2.980 31.759 28.738 0.067 0.000 1.457 93 Q HN 0.272 nan 8.270 nan 0.000 0.394 94 P HA 0.002 nan 4.420 nan 0.000 0.268 94 P C 0.066 177.405 177.300 0.066 0.000 1.204 94 P CA -0.331 62.806 63.100 0.061 0.000 0.768 94 P CB 0.569 32.299 31.700 0.051 0.000 0.842 95 L N 4.410 125.680 121.223 0.078 0.000 2.156 95 L HA -0.125 4.216 4.340 0.002 0.000 0.208 95 L C 1.476 178.412 176.870 0.110 0.000 1.095 95 L CA 1.905 56.802 54.840 0.095 0.000 0.770 95 L CB -1.190 40.943 42.059 0.123 0.000 0.914 95 L HN 0.322 nan 8.230 nan 0.000 0.439 96 N N -1.115 117.642 118.700 0.095 0.000 2.550 96 N HA -0.107 4.635 4.740 0.002 0.000 0.186 96 N C 0.987 176.555 175.510 0.097 0.000 1.110 96 N CA 0.983 54.092 53.050 0.098 0.000 0.912 96 N CB -0.566 37.962 38.487 0.070 0.000 0.968 96 N HN 0.458 nan 8.380 nan 0.000 0.448 97 S N -0.983 114.768 115.700 0.085 0.000 2.754 97 S HA 0.330 4.801 4.470 0.002 0.000 0.247 97 S C 0.102 174.745 174.600 0.072 0.000 1.031 97 S CA -0.893 57.352 58.200 0.076 0.000 1.014 97 S CB -0.412 62.821 63.200 0.054 0.000 0.918 97 S HN 0.122 nan 8.310 nan 0.000 0.519 98 L N 2.036 123.304 121.223 0.075 0.000 2.452 98 L HA 0.434 4.775 4.340 0.002 0.000 0.267 98 L C 0.166 177.071 176.870 0.059 0.000 1.188 98 L CA -0.052 54.782 54.840 -0.009 0.000 0.821 98 L CB 0.309 42.238 42.059 -0.217 0.000 1.102 98 L HN 0.322 nan 8.230 nan 0.000 0.470 99 D N 0.156 120.559 120.400 0.006 0.000 2.654 99 D HA 0.096 4.737 4.640 0.002 0.000 0.255 99 D C 0.527 176.844 176.300 0.028 0.000 1.101 99 D CA -0.555 53.489 54.000 0.072 0.000 1.116 99 D CB 1.047 41.877 40.800 0.051 0.000 1.348 99 D HN 0.412 nan 8.370 nan 0.000 0.609 100 N N 0.350 119.098 118.700 0.080 0.000 2.137 100 N HA -0.220 4.522 4.740 0.002 0.000 0.190 100 N C 0.828 176.345 175.510 0.011 0.000 1.017 100 N CA 1.834 54.924 53.050 0.067 0.000 0.859 100 N CB -0.051 38.472 38.487 0.060 0.000 1.002 100 N HN 0.395 nan 8.380 nan 0.000 0.428 101 N N -1.740 116.964 118.700 0.007 0.000 2.214 101 N HA 0.206 4.947 4.740 0.002 0.000 0.214 101 N C 0.694 176.238 175.510 0.058 0.000 1.132 101 N CA -0.155 52.907 53.050 0.021 0.000 0.856 101 N CB 0.276 38.755 38.487 -0.013 0.000 1.020 101 N HN -0.074 nan 8.380 nan 0.000 0.509 102 S N 0.842 116.548 115.700 0.009 0.000 2.353 102 S HA -0.033 4.439 4.470 0.002 0.000 0.222 102 S C 1.613 176.226 174.600 0.021 0.000 1.035 102 S CA 0.977 59.181 58.200 0.006 0.000 1.025 102 S CB -0.322 62.856 63.200 -0.038 0.000 0.902 102 S HN 0.337 nan 8.310 nan 0.000 0.440 103 L N -0.393 120.828 121.223 -0.002 0.000 2.093 103 L HA -0.093 4.249 4.340 0.002 0.000 0.208 103 L C 2.367 179.269 176.870 0.052 0.000 1.085 103 L CA 1.418 56.267 54.840 0.015 0.000 0.755 103 L CB -0.622 41.431 42.059 -0.011 0.000 0.904 103 L HN 0.351 nan 8.230 nan 0.000 0.435 104 Y N 1.250 121.535 120.300 -0.025 0.000 2.181 104 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 104 Y C 2.654 178.544 175.900 -0.018 0.000 1.146 104 Y CA 2.123 60.212 58.100 -0.019 0.000 1.164 104 Y CB -0.433 38.016 38.460 -0.018 0.000 0.982 104 Y HN 0.037 nan 8.280 nan 0.000 0.515 105 T N 0.308 114.994 114.554 0.219 0.000 2.821 105 T HA -0.235 4.116 4.350 0.002 0.000 0.267 105 T C 1.792 176.500 174.700 0.013 0.000 1.046 105 T CA 1.578 63.754 62.100 0.128 0.000 1.139 105 T CB -0.271 68.662 68.868 0.109 0.000 0.871 105 T HN 0.493 nan 8.240 nan 0.000 0.454 106 Q N 0.135 119.940 119.800 0.008 0.000 2.084 106 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 106 Q C 2.284 178.255 176.000 -0.048 0.000 0.978 106 Q CA 1.121 56.921 55.803 -0.005 0.000 0.844 106 Q CB -0.224 28.528 28.738 0.023 0.000 0.898 106 Q HN 0.374 nan 8.270 nan 0.000 0.426 107 L N 1.304 122.469 121.223 -0.097 0.000 2.093 107 L HA -0.022 4.319 4.340 0.002 0.000 0.208 107 L C 1.121 177.870 176.870 -0.201 0.000 1.085 107 L CA 1.484 56.231 54.840 -0.154 0.000 0.755 107 L CB -0.476 41.456 42.059 -0.212 0.000 0.904 107 L HN 0.238 nan 8.230 nan 0.000 0.435 111 V N -0.753 119.017 119.914 -0.241 0.000 2.427 111 V HA -0.214 3.907 4.120 0.002 0.000 0.248 111 V C 2.144 178.029 176.094 -0.349 0.000 1.051 111 V CA 2.246 64.320 62.300 -0.376 0.000 1.048 111 V CB -1.292 30.379 31.823 -0.252 0.000 0.666 111 V HN 0.722 nan 8.190 nan 0.000 0.456 112 Q N 1.481 121.160 119.800 -0.203 0.000 2.096 112 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 112 Q C 2.223 178.132 176.000 -0.152 0.000 0.982 112 Q CA 2.355 58.075 55.803 -0.139 0.000 0.850 112 Q CB -0.699 27.989 28.738 -0.083 0.000 0.901 112 Q HN 0.686 nan 8.270 nan 0.000 0.422 113 G N 0.218 108.918 108.800 -0.166 0.000 2.418 113 G HA2 -0.225 3.737 3.960 0.002 0.000 0.217 113 G HA3 -0.225 3.737 3.960 0.002 0.000 0.217 113 G C 1.468 176.239 174.900 -0.214 0.000 1.158 113 G CA 0.792 45.801 45.100 -0.152 0.000 0.771 113 G HN 0.505 nan 8.290 nan 0.000 0.545 114 A N 0.781 123.393 122.820 -0.347 0.000 1.972 114 A HA 0.008 4.329 4.320 0.002 0.000 0.219 114 A C 2.156 179.553 177.584 -0.311 0.000 1.169 114 A CA 1.843 53.610 52.037 -0.450 0.000 0.635 114 A CB -0.291 18.087 19.000 -1.037 0.000 0.810 114 A HN 0.476 nan 8.150 nan 0.000 0.446 115 E N -0.517 119.513 120.200 -0.284 0.000 2.107 115 E HA -0.120 4.231 4.350 0.002 0.000 0.191 115 E C 2.231 178.827 176.600 -0.008 0.000 0.982 115 E CA 0.746 57.119 56.400 -0.045 0.000 0.809 115 E CB -0.144 29.541 29.700 -0.026 0.000 0.756 115 E HN 0.541 nan 8.360 nan 0.000 0.459 116 R N 0.595 121.072 120.500 -0.040 0.000 2.148 116 R HA -0.054 4.287 4.340 0.002 0.000 0.227 116 R C 2.321 178.636 176.300 0.025 0.000 1.103 116 R CA 0.685 56.797 56.100 0.019 0.000 0.983 116 R CB -0.249 30.078 30.300 0.045 0.000 0.874 116 R HN 0.185 nan 8.270 nan 0.000 0.451 117 L N 1.003 122.169 121.223 -0.095 0.000 2.265 117 L HA -0.147 4.194 4.340 0.002 0.000 0.215 117 L C 0.589 177.464 176.870 0.008 0.000 1.117 117 L CA 0.646 55.399 54.840 -0.145 0.000 0.782 117 L CB -0.645 41.313 42.059 -0.168 0.000 0.914 117 L HN 0.270 nan 8.230 nan 0.000 0.441 118 Q N 0.000 119.827 119.800 0.045 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 118 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 118 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481