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 3fcd_1_B DATA FIRST_RESID 4 DATA SEQUENCE IHQITPFLHI PDXQEALTLF CDTLGFELKY RHSNYAYLEL SGCGLRLLEE DATA SEQUENCE PXXXXXXXXX ARVAICIDVS DIDSLHTKLS PALENLPADQ VEPLKNXPYG DATA SEQUENCE QREFQVRXPD GDWLNFTAPL AEGHHHHH 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.182 176.117 0.109 0.000 1.063 4 I CA 0.000 61.310 61.300 0.017 0.000 1.566 4 I CB 0.000 38.047 38.000 0.078 0.000 1.214 5 H N 3.922 123.026 119.070 0.056 0.000 2.276 5 H HA 0.060 4.616 4.556 -0.001 0.000 0.307 5 H C 0.390 175.742 175.328 0.040 0.000 1.061 5 H CA 0.848 56.921 56.048 0.042 0.000 1.336 5 H CB 0.422 30.205 29.762 0.035 0.000 1.396 5 H HN 0.645 nan 8.280 nan 0.000 0.503 6 Q N 0.123 120.028 119.800 0.175 0.000 2.575 6 Q HA 0.459 4.799 4.340 -0.000 0.000 0.290 6 Q C -1.804 174.230 176.000 0.056 0.000 0.963 6 Q CA -0.732 55.133 55.803 0.104 0.000 0.783 6 Q CB 2.051 30.855 28.738 0.110 0.000 1.467 6 Q HN 0.131 nan 8.270 nan 0.000 0.402 7 I N 2.169 122.761 120.570 0.037 0.000 2.382 7 I HA 0.369 4.538 4.170 -0.000 0.000 0.285 7 I C -0.515 175.611 176.117 0.016 0.000 1.007 7 I CA -0.640 60.661 61.300 0.003 0.000 1.142 7 I CB 1.880 39.877 38.000 -0.004 0.000 1.289 7 I HN 0.780 nan 8.210 nan 0.000 0.453 8 T N 3.708 118.268 114.554 0.010 0.000 2.824 8 T HA 0.582 4.931 4.350 -0.000 0.000 0.280 8 T C -2.725 171.977 174.700 0.004 0.000 0.995 8 T CA -2.376 59.730 62.100 0.010 0.000 1.009 8 T CB 1.848 70.729 68.868 0.022 0.000 0.955 8 T HN 0.101 nan 8.240 nan 0.000 0.452 9 P HA 0.326 nan 4.420 nan 0.000 0.274 9 P C -1.320 176.008 177.300 0.046 0.000 1.231 9 P CA -0.491 62.626 63.100 0.029 0.000 0.790 9 P CB 0.335 32.034 31.700 -0.002 0.000 0.951 10 F N 2.905 122.834 119.950 -0.035 0.000 2.513 10 F HA 0.386 4.913 4.527 -0.001 0.000 0.358 10 F C -0.687 175.058 175.800 -0.092 0.000 1.118 10 F CA -0.971 56.984 58.000 -0.074 0.000 1.037 10 F CB 0.547 39.541 39.000 -0.009 0.000 1.276 10 F HN 0.021 nan 8.300 nan 0.000 0.446 11 L N 4.957 126.290 121.223 0.184 0.000 2.357 11 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 11 L C -0.853 175.978 176.870 -0.065 0.000 1.080 11 L CA -0.759 54.134 54.840 0.088 0.000 0.803 11 L CB 1.073 43.139 42.059 0.013 0.000 1.174 11 L HN 0.527 nan 8.230 nan 0.000 0.443 12 H N 2.466 121.568 119.070 0.054 0.000 2.685 12 H HA 0.491 5.047 4.556 -0.001 0.000 0.307 12 H C -0.714 174.629 175.328 0.025 0.000 1.017 12 H CA -0.588 55.471 56.048 0.017 0.000 1.237 12 H CB 0.912 30.652 29.762 -0.037 0.000 1.409 12 H HN 0.379 nan 8.280 nan 0.000 0.488 13 I N 1.201 121.824 120.570 0.087 0.000 2.693 13 I HA 0.451 4.621 4.170 -0.000 0.000 0.303 13 I C -2.005 174.138 176.117 0.043 0.000 1.025 13 I CA -2.814 58.526 61.300 0.066 0.000 1.086 13 I CB 1.763 39.802 38.000 0.065 0.000 1.268 13 I HN 0.224 nan 8.210 nan 0.000 0.440 14 P HA -0.044 nan 4.420 nan 0.000 0.222 14 P C -0.175 177.129 177.300 0.007 0.000 1.153 14 P CA 1.215 64.326 63.100 0.017 0.000 0.798 14 P CB 0.583 32.290 31.700 0.012 0.000 0.796 18 E N 0.509 120.697 120.200 -0.019 0.000 2.072 18 E HA -0.053 4.296 4.350 -0.000 0.000 0.191 18 E C 1.641 178.216 176.600 -0.042 0.000 0.985 18 E CA 1.122 57.504 56.400 -0.031 0.000 0.801 18 E CB -0.021 29.661 29.700 -0.031 0.000 0.750 18 E HN 0.428 nan 8.360 nan 0.000 0.452 19 A N 1.455 124.268 122.820 -0.012 0.000 1.902 19 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 19 A C 2.221 179.846 177.584 0.068 0.000 1.181 19 A CA 1.057 53.115 52.037 0.035 0.000 0.623 19 A CB -0.627 18.435 19.000 0.103 0.000 0.818 19 A HN 0.122 nan 8.150 nan 0.000 0.443 20 L N -0.832 120.413 121.223 0.038 0.000 2.141 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 20 L C 2.699 179.581 176.870 0.019 0.000 1.094 20 L CA 1.576 56.440 54.840 0.039 0.000 0.763 20 L CB -0.895 41.167 42.059 0.005 0.000 0.908 20 L HN 0.324 nan 8.230 nan 0.000 0.437 21 T N 0.333 114.877 114.554 -0.016 0.000 2.788 21 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 21 T C 1.754 176.416 174.700 -0.063 0.000 1.044 21 T CA 1.428 63.509 62.100 -0.031 0.000 1.139 21 T CB -0.154 68.690 68.868 -0.040 0.000 0.867 21 T HN 0.134 nan 8.240 nan 0.000 0.454 22 L N 0.167 121.305 121.223 -0.141 0.000 2.022 22 L HA 0.172 4.512 4.340 -0.000 0.000 0.204 22 L C 1.946 178.670 176.870 -0.244 0.000 1.076 22 L CA 1.728 56.407 54.840 -0.268 0.000 0.749 22 L CB -0.896 40.859 42.059 -0.506 0.000 0.903 22 L HN 0.120 nan 8.230 nan 0.000 0.439 23 F N -0.555 119.362 119.950 -0.055 0.000 2.134 23 F HA -0.187 4.339 4.527 -0.000 0.000 0.299 23 F C 2.554 178.429 175.800 0.126 0.000 1.097 23 F CA 1.463 59.430 58.000 -0.055 0.000 1.264 23 F CB -1.279 37.493 39.000 -0.379 0.000 1.001 23 F HN 0.222 nan 8.300 nan 0.000 0.479 24 C N -0.370 119.059 119.300 0.216 0.000 2.668 24 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 24 C C 2.444 177.497 174.990 0.105 0.000 1.317 24 C CA 0.472 59.594 59.018 0.174 0.000 1.696 24 C CB -0.805 26.996 27.740 0.102 0.000 2.138 24 C HN 0.381 nan 8.230 nan 0.000 0.520 25 D N 0.695 121.128 120.400 0.056 0.000 2.178 25 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 25 D C 1.950 178.262 176.300 0.020 0.000 0.974 25 D CA 1.484 55.501 54.000 0.028 0.000 0.841 25 D CB -0.444 40.361 40.800 0.009 0.000 0.953 25 D HN 0.472 nan 8.370 nan 0.000 0.478 26 T N 0.398 114.961 114.554 0.015 0.000 3.004 26 T HA 0.157 4.507 4.350 -0.000 0.000 0.243 26 T C 2.036 176.755 174.700 0.032 0.000 1.020 26 T CA 0.092 62.193 62.100 0.001 0.000 1.145 26 T CB 0.285 69.127 68.868 -0.042 0.000 0.876 26 T HN 0.043 nan 8.240 nan 0.000 0.449 27 L N 0.485 121.762 121.223 0.090 0.000 2.567 27 L HA 0.329 4.669 4.340 -0.000 0.000 0.225 27 L C 1.870 178.815 176.870 0.125 0.000 1.119 27 L CA 0.383 55.315 54.840 0.155 0.000 0.871 27 L CB -0.207 42.049 42.059 0.328 0.000 1.036 27 L HN 0.537 nan 8.230 nan 0.000 0.459 28 G N -0.026 108.843 108.800 0.115 0.000 2.157 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 28 G C 0.167 175.074 174.900 0.013 0.000 0.979 28 G CA -0.428 44.692 45.100 0.034 0.000 0.650 28 G HN 0.160 nan 8.290 nan 0.000 0.529 29 F N 1.103 121.067 119.950 0.023 0.000 2.506 29 F HA 0.442 4.968 4.527 -0.001 0.000 0.351 29 F C 1.056 176.837 175.800 -0.032 0.000 1.136 29 F CA 0.603 58.596 58.000 -0.011 0.000 1.298 29 F CB 0.718 39.720 39.000 0.004 0.000 1.145 29 F HN 0.170 nan 8.300 nan 0.000 0.593 30 E N 2.942 123.206 120.200 0.108 0.000 2.151 30 E HA 0.311 4.660 4.350 -0.000 0.000 0.275 30 E C -1.405 175.209 176.600 0.023 0.000 0.936 30 E CA -1.183 55.244 56.400 0.045 0.000 0.777 30 E CB 1.251 30.953 29.700 0.003 0.000 1.108 30 E HN 0.458 nan 8.360 nan 0.000 0.401 31 L N 5.639 126.873 121.223 0.017 0.000 2.369 31 L HA 0.165 4.505 4.340 -0.000 0.000 0.279 31 L C 0.459 177.341 176.870 0.019 0.000 1.108 31 L CA 0.377 55.209 54.840 -0.014 0.000 0.852 31 L CB 0.543 42.596 42.059 -0.009 0.000 1.169 31 L HN 0.563 nan 8.230 nan 0.000 0.452 32 K N 4.501 124.915 120.400 0.024 0.000 2.141 32 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 32 K C -0.437 176.330 176.600 0.278 0.000 1.045 32 K CA 0.839 57.210 56.287 0.140 0.000 0.971 32 K CB 0.124 32.729 32.500 0.176 0.000 0.795 32 K HN 0.597 nan 8.250 nan 0.000 0.459 33 Y N 0.146 120.525 120.300 0.131 0.000 2.534 33 Y HA 0.493 5.043 4.550 -0.001 0.000 0.345 33 Y C -1.455 174.503 175.900 0.096 0.000 1.031 33 Y CA -1.611 56.573 58.100 0.139 0.000 1.022 33 Y CB 1.625 40.208 38.460 0.206 0.000 1.292 33 Y HN -0.123 nan 8.280 nan 0.000 0.459 34 R N 3.751 123.851 120.500 -0.667 0.000 2.535 34 R HA 0.385 4.725 4.340 -0.000 0.000 0.274 34 R C -2.517 173.464 176.300 -0.530 0.000 1.090 34 R CA -0.692 55.082 56.100 -0.543 0.000 0.930 34 R CB 1.154 31.322 30.300 -0.219 0.000 1.223 34 R HN 0.896 nan 8.270 nan 0.000 0.441 35 H N 2.454 121.274 119.070 -0.416 0.000 3.017 35 H HA 0.315 4.870 4.556 -0.000 0.000 0.340 35 H C 0.005 175.305 175.328 -0.047 0.000 1.014 35 H CA 0.437 56.376 56.048 -0.182 0.000 1.341 35 H CB 1.235 30.933 29.762 -0.107 0.000 1.739 35 H HN 0.869 nan 8.280 nan 0.000 0.506 36 S N 3.549 119.055 115.700 -0.322 0.000 4.114 36 S HA -0.385 4.084 4.470 -0.000 0.000 0.618 36 S C 0.904 175.397 174.600 -0.179 0.000 1.937 36 S CA 1.418 59.423 58.200 -0.324 0.000 4.228 36 S CB -1.763 61.086 63.200 -0.585 0.000 0.216 36 S HN 1.118 nan 8.310 nan 0.000 0.528 37 N N 0.681 119.288 118.700 -0.154 0.000 2.279 37 N HA 0.376 5.116 4.740 -0.000 0.000 0.226 37 N C -0.224 175.268 175.510 -0.029 0.000 1.126 37 N CA -0.392 52.612 53.050 -0.076 0.000 0.846 37 N CB 0.166 38.621 38.487 -0.052 0.000 1.050 37 N HN 0.684 nan 8.380 nan 0.000 0.502 38 Y N 1.351 121.542 120.300 -0.181 0.000 2.409 38 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 38 Y C -1.114 174.687 175.900 -0.166 0.000 1.033 38 Y CA -1.039 56.978 58.100 -0.139 0.000 1.094 38 Y CB 1.654 40.026 38.460 -0.148 0.000 1.210 38 Y HN 0.125 nan 8.280 nan 0.000 0.456 39 A N 4.988 127.221 122.820 -0.978 0.000 2.486 39 A HA 0.578 4.898 4.320 -0.000 0.000 0.300 39 A C -2.588 174.470 177.584 -0.878 0.000 1.048 39 A CA -0.585 51.004 52.037 -0.746 0.000 0.696 39 A CB 0.959 19.719 19.000 -0.400 0.000 1.278 39 A HN 0.761 nan 8.150 nan 0.000 0.405 40 Y N 2.815 122.765 120.300 -0.584 0.000 2.326 40 Y HA 0.693 5.243 4.550 -0.000 0.000 0.329 40 Y C -1.283 174.514 175.900 -0.172 0.000 0.973 40 Y CA -1.012 56.876 58.100 -0.354 0.000 1.162 40 Y CB 1.024 39.448 38.460 -0.060 0.000 1.147 40 Y HN 0.642 nan 8.280 nan 0.000 0.456 41 L N 4.768 125.533 121.223 -0.764 0.000 2.303 41 L HA 0.695 5.034 4.340 -0.000 0.000 0.266 41 L C -0.772 175.789 176.870 -0.516 0.000 1.011 41 L CA -1.093 53.449 54.840 -0.498 0.000 0.818 41 L CB 2.364 44.240 42.059 -0.306 0.000 1.326 41 L HN 0.524 nan 8.230 nan 0.000 0.435 42 E N 1.251 121.357 120.200 -0.157 0.000 2.308 42 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 42 E C -1.740 174.790 176.600 -0.118 0.000 0.890 42 E CA -0.760 55.575 56.400 -0.107 0.000 0.754 42 E CB 3.211 32.825 29.700 -0.142 0.000 1.207 42 E HN 0.237 nan 8.360 nan 0.000 0.426 43 L N 2.485 123.515 121.223 -0.322 0.000 2.295 43 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 43 L C -0.450 176.244 176.870 -0.293 0.000 1.018 43 L CA 0.183 54.660 54.840 -0.605 0.000 0.841 43 L CB 1.010 42.332 42.059 -1.227 0.000 1.218 43 L HN 0.608 nan 8.230 nan 0.000 0.424 44 S N 3.937 119.517 115.700 -0.200 0.000 3.549 44 S HA -0.145 4.325 4.470 -0.000 0.000 0.366 44 S C 1.240 175.790 174.600 -0.083 0.000 1.012 44 S CA 1.338 59.466 58.200 -0.120 0.000 1.141 44 S CB -1.700 61.431 63.200 -0.115 0.000 0.910 44 S HN 1.765 nan 8.310 nan 0.000 0.471 45 G N -1.644 107.113 108.800 -0.072 0.000 2.284 45 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.230 45 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.230 45 G C 0.318 175.213 174.900 -0.009 0.000 1.021 45 G CA -0.098 44.985 45.100 -0.029 0.000 0.619 45 G HN 1.070 nan 8.290 nan 0.000 0.510 46 C N 2.808 122.088 119.300 -0.034 0.000 2.566 46 C HA 0.627 5.087 4.460 -0.000 0.000 0.393 46 C C 1.495 176.498 174.990 0.020 0.000 1.309 46 C CA -0.092 58.929 59.018 0.005 0.000 1.801 46 C CB 0.025 27.760 27.740 -0.008 0.000 2.493 46 C HN 0.831 nan 8.230 nan 0.000 0.575 47 G N 2.438 111.277 108.800 0.065 0.000 2.503 47 G HA2 0.522 4.482 3.960 -0.000 0.000 0.257 47 G HA3 0.522 4.482 3.960 -0.000 0.000 0.257 47 G C -1.116 173.776 174.900 -0.015 0.000 1.214 47 G CA -0.175 44.938 45.100 0.021 0.000 0.839 47 G HN 0.708 nan 8.290 nan 0.000 0.559 48 L N 0.681 121.785 121.223 -0.200 0.000 2.505 48 L HA 0.591 4.930 4.340 -0.000 0.000 0.266 48 L C -0.370 176.258 176.870 -0.404 0.000 0.954 48 L CA -0.655 54.004 54.840 -0.302 0.000 0.852 48 L CB 1.890 43.639 42.059 -0.516 0.000 1.282 48 L HN 0.605 nan 8.230 nan 0.000 0.403 49 R N 4.934 125.184 120.500 -0.417 0.000 2.532 49 R HA 0.841 5.181 4.340 -0.000 0.000 0.295 49 R C -1.372 174.598 176.300 -0.550 0.000 0.968 49 R CA -0.756 54.960 56.100 -0.641 0.000 0.916 49 R CB 1.668 31.270 30.300 -1.163 0.000 1.124 49 R HN 0.589 nan 8.270 nan 0.000 0.463 50 L N 3.208 124.124 121.223 -0.510 0.000 2.401 50 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 50 L C -1.138 175.694 176.870 -0.064 0.000 0.991 50 L CA -1.047 53.652 54.840 -0.236 0.000 0.818 50 L CB 2.073 43.962 42.059 -0.283 0.000 1.321 50 L HN 0.296 nan 8.230 nan 0.000 0.413 51 L N 3.066 124.298 121.223 0.017 0.000 2.439 51 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 51 L C -0.554 176.303 176.870 -0.020 0.000 0.972 51 L CA -0.125 54.730 54.840 0.026 0.000 0.836 51 L CB 2.102 44.116 42.059 -0.075 0.000 1.255 51 L HN 0.760 nan 8.230 nan 0.000 0.404 52 E N 4.198 124.393 120.200 -0.008 0.000 2.259 52 E HA 0.187 4.537 4.350 -0.000 0.000 0.281 52 E C -0.891 175.720 176.600 0.019 0.000 1.037 52 E CA -0.038 56.363 56.400 0.001 0.000 0.854 52 E CB 0.706 30.398 29.700 -0.015 0.000 1.051 52 E HN 0.563 nan 8.360 nan 0.000 0.409 53 E N 5.698 125.919 120.200 0.036 0.000 2.675 53 E HA 0.245 4.595 4.350 -0.000 0.000 0.236 53 E C -2.301 174.312 176.600 0.022 0.000 1.059 53 E CA -1.777 54.645 56.400 0.037 0.000 0.775 53 E CB 1.331 31.072 29.700 0.068 0.000 1.356 53 E HN 0.483 nan 8.360 nan 0.000 0.403 65 R N 0.448 120.959 120.500 0.019 0.000 2.855 65 R HA 0.843 5.183 4.340 -0.000 0.000 0.266 65 R C -1.351 174.962 176.300 0.022 0.000 1.034 65 R CA -0.897 55.123 56.100 -0.132 0.000 0.944 65 R CB 1.326 31.284 30.300 -0.570 0.000 1.219 65 R HN 0.435 nan 8.270 nan 0.000 0.474 66 V N 1.413 121.319 119.914 -0.013 0.000 2.455 66 V HA 0.276 4.395 4.120 -0.000 0.000 0.273 66 V C 0.770 176.949 176.094 0.142 0.000 1.045 66 V CA 0.443 62.793 62.300 0.083 0.000 0.976 66 V CB 0.794 32.611 31.823 -0.010 0.000 0.993 66 V HN 0.999 nan 8.190 nan 0.000 0.475 67 A N 5.960 128.881 122.820 0.170 0.000 2.288 67 A HA 0.531 4.850 4.320 -0.000 0.000 0.216 67 A C 0.548 178.248 177.584 0.194 0.000 1.199 67 A CA 0.313 52.465 52.037 0.191 0.000 0.891 67 A CB 0.266 19.334 19.000 0.114 0.000 0.923 67 A HN 0.640 nan 8.150 nan 0.000 0.500 68 I N -0.715 119.953 120.570 0.163 0.000 2.686 68 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 68 I C -1.453 174.711 176.117 0.079 0.000 1.114 68 I CA -0.707 60.652 61.300 0.097 0.000 1.038 68 I CB 2.481 40.484 38.000 0.005 0.000 1.238 68 I HN -0.041 nan 8.210 nan 0.000 0.420 69 C N 6.373 125.698 119.300 0.041 0.000 2.364 69 C HA 0.564 5.024 4.460 -0.000 0.000 0.324 69 C C -0.060 174.867 174.990 -0.105 0.000 1.234 69 C CA -0.561 58.449 59.018 -0.014 0.000 1.417 69 C CB 0.766 28.536 27.740 0.051 0.000 2.101 69 C HN 0.479 nan 8.230 nan 0.000 0.466 70 I N 3.542 123.969 120.570 -0.239 0.000 2.328 70 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 70 I C -0.341 175.719 176.117 -0.096 0.000 1.012 70 I CA 0.095 61.265 61.300 -0.216 0.000 1.195 70 I CB 0.737 38.464 38.000 -0.454 0.000 1.350 70 I HN 0.581 nan 8.210 nan 0.000 0.464 71 D N 7.045 127.430 120.400 -0.025 0.000 2.312 71 D HA 0.352 4.992 4.640 -0.000 0.000 0.252 71 D C -0.119 176.120 176.300 -0.102 0.000 1.150 71 D CA 0.250 54.247 54.000 -0.004 0.000 0.870 71 D CB 2.111 42.959 40.800 0.080 0.000 1.153 71 D HN 0.309 nan 8.370 nan 0.000 0.457 72 V N -0.767 119.032 119.914 -0.191 0.000 3.181 72 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 72 V C -0.388 175.456 176.094 -0.416 0.000 1.214 72 V CA -0.916 61.148 62.300 -0.393 0.000 1.053 72 V CB 2.008 33.794 31.823 -0.063 0.000 1.069 72 V HN 0.395 nan 8.190 nan 0.000 0.441 73 S N 0.605 116.072 115.700 -0.390 0.000 2.549 73 S HA 0.534 5.003 4.470 -0.000 0.000 0.297 73 S C -0.175 174.408 174.600 -0.028 0.000 1.115 73 S CA 0.297 58.434 58.200 -0.105 0.000 1.059 73 S CB 0.876 64.101 63.200 0.042 0.000 1.046 73 S HN 1.558 nan 8.310 nan 0.000 0.506 74 D N 2.385 122.794 120.400 0.014 0.000 3.038 74 D HA -0.182 4.457 4.640 -0.000 0.000 0.229 74 D C 0.561 176.885 176.300 0.039 0.000 1.182 74 D CA 0.642 54.658 54.000 0.027 0.000 0.852 74 D CB -1.006 39.810 40.800 0.026 0.000 0.932 74 D HN 0.679 nan 8.370 nan 0.000 0.406 75 I N 0.309 120.915 120.570 0.060 0.000 2.676 75 I HA -0.178 3.992 4.170 -0.000 0.000 0.259 75 I C 1.705 177.897 176.117 0.124 0.000 1.194 75 I CA 0.708 62.083 61.300 0.125 0.000 1.473 75 I CB 0.163 38.265 38.000 0.171 0.000 1.096 75 I HN 0.180 nan 8.210 nan 0.000 0.443 76 D N 0.289 120.727 120.400 0.064 0.000 2.117 76 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 76 D C 2.353 178.675 176.300 0.037 0.000 0.982 76 D CA 1.764 55.787 54.000 0.038 0.000 0.828 76 D CB 0.044 40.852 40.800 0.013 0.000 0.967 76 D HN 0.458 nan 8.370 nan 0.000 0.464 77 S N 0.979 116.695 115.700 0.026 0.000 2.383 77 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 77 S C 2.095 176.693 174.600 -0.004 0.000 1.026 77 S CA 0.447 58.652 58.200 0.009 0.000 0.981 77 S CB -0.464 62.742 63.200 0.010 0.000 0.818 77 S HN 0.159 nan 8.310 nan 0.000 0.472 78 L N 1.753 122.984 121.223 0.013 0.000 2.027 78 L HA 0.027 4.366 4.340 -0.000 0.000 0.206 78 L C 2.397 179.218 176.870 -0.081 0.000 1.074 78 L CA 2.299 57.130 54.840 -0.014 0.000 0.745 78 L CB -1.241 40.832 42.059 0.022 0.000 0.898 78 L HN 0.469 nan 8.230 nan 0.000 0.433 79 H N -1.165 117.807 119.070 -0.165 0.000 2.387 79 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 79 H C 1.927 177.083 175.328 -0.287 0.000 1.090 79 H CA 2.268 58.066 56.048 -0.416 0.000 1.332 79 H CB -0.109 29.327 29.762 -0.543 0.000 1.386 79 H HN 0.378 nan 8.280 nan 0.000 0.516 80 T N 0.076 114.545 114.554 -0.141 0.000 2.777 80 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 80 T C 1.910 176.516 174.700 -0.157 0.000 1.040 80 T CA 1.478 63.501 62.100 -0.127 0.000 1.141 80 T CB -0.154 68.688 68.868 -0.043 0.000 0.868 80 T HN 0.349 nan 8.240 nan 0.000 0.444 81 K N 0.758 121.082 120.400 -0.127 0.000 2.063 81 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 81 K C 1.953 178.471 176.600 -0.137 0.000 1.048 81 K CA 1.191 57.416 56.287 -0.103 0.000 0.928 81 K CB -0.205 32.253 32.500 -0.070 0.000 0.713 81 K HN 0.310 nan 8.250 nan 0.000 0.442 82 L N 0.261 121.358 121.223 -0.210 0.000 2.446 82 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 82 L C 2.197 178.900 176.870 -0.278 0.000 1.116 82 L CA 0.061 54.770 54.840 -0.219 0.000 0.844 82 L CB -0.101 41.818 42.059 -0.234 0.000 0.970 82 L HN 0.117 nan 8.230 nan 0.000 0.457 83 S N 0.974 116.444 115.700 -0.383 0.000 2.378 83 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 83 S C -0.357 174.133 174.600 -0.183 0.000 1.052 83 S CA 2.030 60.017 58.200 -0.355 0.000 1.084 83 S CB -1.038 61.989 63.200 -0.287 0.000 0.950 83 S HN 0.304 nan 8.310 nan 0.000 0.440 84 P HA -0.042 nan 4.420 nan 0.000 0.215 84 P C 1.381 178.643 177.300 -0.064 0.000 1.153 84 P CA 1.517 64.570 63.100 -0.077 0.000 0.853 84 P CB -0.089 31.574 31.700 -0.062 0.000 0.788 85 A N -0.879 121.898 122.820 -0.070 0.000 1.929 85 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 85 A C 2.125 179.686 177.584 -0.038 0.000 1.176 85 A CA 1.097 53.107 52.037 -0.045 0.000 0.628 85 A CB -1.529 17.450 19.000 -0.036 0.000 0.816 85 A HN 0.104 nan 8.150 nan 0.000 0.444 86 L N -0.487 120.694 121.223 -0.069 0.000 2.201 86 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 86 L C 2.234 179.092 176.870 -0.019 0.000 1.105 86 L CA 1.134 55.949 54.840 -0.041 0.000 0.775 86 L CB -0.521 41.474 42.059 -0.108 0.000 0.913 86 L HN 0.467 nan 8.230 nan 0.000 0.440 87 E N 0.037 120.215 120.200 -0.036 0.000 2.338 87 E HA -0.138 4.211 4.350 -0.000 0.000 0.197 87 E C 1.180 177.777 176.600 -0.004 0.000 1.007 87 E CA 0.504 56.894 56.400 -0.017 0.000 0.849 87 E CB 0.004 29.689 29.700 -0.026 0.000 0.774 87 E HN 0.457 nan 8.360 nan 0.000 0.506 88 N N 0.080 118.776 118.700 -0.006 0.000 2.336 88 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 88 N C 0.048 175.562 175.510 0.005 0.000 1.113 88 N CA 0.255 53.304 53.050 -0.001 0.000 0.858 88 N CB 0.373 38.857 38.487 -0.006 0.000 0.970 88 N HN 0.086 nan 8.380 nan 0.000 0.471 89 L N 1.344 122.575 121.223 0.013 0.000 2.418 89 L HA 0.330 4.669 4.340 -0.000 0.000 0.265 89 L C -1.852 175.032 176.870 0.023 0.000 1.143 89 L CA -1.719 53.131 54.840 0.017 0.000 0.809 89 L CB 0.293 42.371 42.059 0.032 0.000 1.124 89 L HN -0.206 nan 8.230 nan 0.000 0.456 90 P HA -0.029 nan 4.420 nan 0.000 0.265 90 P C 0.146 177.476 177.300 0.050 0.000 1.193 90 P CA 0.075 63.190 63.100 0.025 0.000 0.765 90 P CB 0.838 32.545 31.700 0.013 0.000 0.823 91 A N 3.905 126.758 122.820 0.054 0.000 1.986 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 91 A C 1.590 179.241 177.584 0.113 0.000 1.171 91 A CA 2.103 54.184 52.037 0.074 0.000 0.640 91 A CB -0.981 18.053 19.000 0.057 0.000 0.811 91 A HN 0.686 nan 8.150 nan 0.000 0.451 92 D N -1.120 119.348 120.400 0.113 0.000 2.328 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 92 D C 1.086 177.539 176.300 0.256 0.000 1.066 92 D CA 0.407 54.511 54.000 0.172 0.000 0.861 92 D CB -0.267 40.612 40.800 0.132 0.000 0.912 92 D HN 0.606 nan 8.370 nan 0.000 0.521 93 Q N 0.113 120.012 119.800 0.165 0.000 2.179 93 Q HA 0.289 4.628 4.340 -0.000 0.000 0.213 93 Q C -0.589 175.492 176.000 0.136 0.000 0.833 93 Q CA -0.191 55.625 55.803 0.021 0.000 0.990 93 Q CB 1.896 30.576 28.738 -0.097 0.000 1.132 93 Q HN 0.105 nan 8.270 nan 0.000 0.493 94 V N 0.063 120.189 119.914 0.353 0.000 2.969 94 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 94 V C -1.774 174.541 176.094 0.367 0.000 1.192 94 V CA -0.599 61.939 62.300 0.396 0.000 0.962 94 V CB 2.451 34.422 31.823 0.246 0.000 1.045 94 V HN -0.026 nan 8.190 nan 0.000 0.428 95 E N 5.890 126.314 120.200 0.374 0.000 2.256 95 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 95 E C -2.726 174.007 176.600 0.222 0.000 0.892 95 E CA -1.849 54.685 56.400 0.223 0.000 0.775 95 E CB 2.488 32.265 29.700 0.128 0.000 1.207 95 E HN 0.643 nan 8.360 nan 0.000 0.420 96 P HA 0.232 nan 4.420 nan 0.000 0.276 96 P C 0.038 177.328 177.300 -0.017 0.000 1.261 96 P CA -0.513 62.594 63.100 0.011 0.000 0.800 96 P CB 0.939 32.626 31.700 -0.021 0.000 1.066 97 L N 1.089 122.185 121.223 -0.212 0.000 2.540 97 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 97 L C 0.992 177.820 176.870 -0.069 0.000 1.212 97 L CA 0.858 55.614 54.840 -0.139 0.000 0.893 97 L CB -0.373 41.498 42.059 -0.314 0.000 1.138 97 L HN 0.342 nan 8.230 nan 0.000 0.491 98 K N 3.218 123.602 120.400 -0.027 0.000 2.535 98 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 98 K C -1.041 175.506 176.600 -0.087 0.000 0.942 98 K CA -0.753 55.502 56.287 -0.052 0.000 0.798 98 K CB 2.029 34.503 32.500 -0.043 0.000 1.267 98 K HN 0.519 nan 8.250 nan 0.000 0.434 102 Y N 0.248 120.470 120.300 -0.130 0.000 2.465 102 Y HA 0.566 5.116 4.550 -0.000 0.000 0.311 102 Y C 1.334 176.876 175.900 -0.598 0.000 1.204 102 Y CA -0.021 57.893 58.100 -0.310 0.000 1.272 102 Y CB -0.625 37.716 38.460 -0.199 0.000 1.083 102 Y HN 0.078 nan 8.280 nan 0.000 0.508 103 G N -0.251 108.267 108.800 -0.470 0.000 2.137 103 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.237 103 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.237 103 G C -0.294 174.459 174.900 -0.245 0.000 1.002 103 G CA -0.146 44.739 45.100 -0.357 0.000 0.702 103 G HN 0.384 nan 8.290 nan 0.000 0.515 104 Q N -0.849 118.777 119.800 -0.291 0.000 2.394 104 Q HA 0.567 4.907 4.340 -0.000 0.000 0.273 104 Q C -0.145 175.729 176.000 -0.210 0.000 1.089 104 Q CA -0.876 54.819 55.803 -0.179 0.000 0.812 104 Q CB 2.220 30.926 28.738 -0.055 0.000 1.353 104 Q HN 0.451 nan 8.270 nan 0.000 0.438 105 R N 1.377 121.804 120.500 -0.122 0.000 2.460 105 R HA 0.423 4.763 4.340 -0.000 0.000 0.303 105 R C -0.638 175.660 176.300 -0.004 0.000 0.968 105 R CA 0.017 56.063 56.100 -0.090 0.000 0.889 105 R CB 1.038 31.297 30.300 -0.069 0.000 1.123 105 R HN 0.835 nan 8.270 nan 0.000 0.455 106 E N 3.602 123.823 120.200 0.035 0.000 2.437 106 E HA 0.343 4.693 4.350 -0.000 0.000 0.280 106 E C -1.565 175.172 176.600 0.228 0.000 1.044 106 E CA -0.944 55.525 56.400 0.114 0.000 0.826 106 E CB 1.316 31.055 29.700 0.065 0.000 1.358 106 E HN 0.412 nan 8.360 nan 0.000 0.459 107 F N -1.146 118.892 119.950 0.146 0.000 2.626 107 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 107 F C -1.280 174.686 175.800 0.277 0.000 1.088 107 F CA -0.864 57.232 58.000 0.160 0.000 0.949 107 F CB 1.819 40.903 39.000 0.141 0.000 1.322 107 F HN 0.403 nan 8.300 nan 0.000 0.461 108 Q N 1.549 121.607 119.800 0.430 0.000 2.387 108 Q HA 0.822 5.162 4.340 -0.000 0.000 0.273 108 Q C -1.661 174.712 176.000 0.621 0.000 1.089 108 Q CA -1.451 54.605 55.803 0.421 0.000 0.824 108 Q CB 3.341 32.270 28.738 0.317 0.000 1.367 108 Q HN 0.631 nan 8.270 nan 0.000 0.443 109 V N 1.144 121.392 119.914 0.556 0.000 2.760 109 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 109 V C -0.380 175.688 176.094 -0.044 0.000 1.077 109 V CA -0.820 61.676 62.300 0.326 0.000 0.910 109 V CB 2.050 34.048 31.823 0.291 0.000 1.008 109 V HN 0.674 nan 8.190 nan 0.000 0.424 113 D N 0.571 120.929 120.400 -0.070 0.000 2.340 113 D HA 0.296 4.936 4.640 -0.000 0.000 0.220 113 D C 1.476 177.737 176.300 -0.064 0.000 1.039 113 D CA 1.053 55.021 54.000 -0.053 0.000 0.866 113 D CB -0.206 40.575 40.800 -0.033 0.000 0.913 113 D HN 0.411 nan 8.370 nan 0.000 0.523 114 G N -0.296 108.439 108.800 -0.109 0.000 2.234 114 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.235 114 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.235 114 G C 0.003 174.831 174.900 -0.119 0.000 0.997 114 G CA 0.132 45.164 45.100 -0.114 0.000 0.623 114 G HN 0.417 nan 8.290 nan 0.000 0.514 115 D N -0.566 119.779 120.400 -0.091 0.000 2.423 115 D HA 0.584 5.224 4.640 -0.000 0.000 0.255 115 D C 0.133 176.377 176.300 -0.094 0.000 1.174 115 D CA -0.053 53.944 54.000 -0.006 0.000 1.008 115 D CB 0.515 41.328 40.800 0.022 0.000 1.101 115 D HN 0.239 nan 8.370 nan 0.000 0.516 116 W N 0.165 121.451 121.300 -0.022 0.000 2.578 116 W HA 0.564 5.223 4.660 -0.001 0.000 0.353 116 W C -0.330 176.184 176.519 -0.009 0.000 1.088 116 W CA -0.710 56.632 57.345 -0.006 0.000 1.235 116 W CB 0.831 30.288 29.460 -0.004 0.000 1.362 116 W HN 0.038 nan 8.180 nan 0.000 0.592 117 L N 2.776 124.129 121.223 0.217 0.000 2.346 117 L HA 0.540 4.880 4.340 -0.000 0.000 0.276 117 L C -0.927 175.969 176.870 0.044 0.000 1.006 117 L CA -0.557 54.317 54.840 0.058 0.000 0.817 117 L CB 1.112 43.139 42.059 -0.054 0.000 1.272 117 L HN 0.346 nan 8.230 nan 0.000 0.421 118 N N 3.025 121.686 118.700 -0.065 0.000 2.362 118 N HA 0.535 5.275 4.740 -0.000 0.000 0.298 118 N C -1.625 173.670 175.510 -0.358 0.000 1.048 118 N CA -0.050 52.945 53.050 -0.091 0.000 0.858 118 N CB 1.385 39.900 38.487 0.045 0.000 1.218 118 N HN 0.329 nan 8.380 nan 0.000 0.488 119 F N 0.274 120.031 119.950 -0.322 0.000 2.458 119 F HA 0.544 5.071 4.527 -0.000 0.000 0.336 119 F C 0.671 176.341 175.800 -0.216 0.000 1.114 119 F CA -0.374 57.395 58.000 -0.385 0.000 0.987 119 F CB 2.155 40.606 39.000 -0.915 0.000 1.130 119 F HN 0.152 nan 8.300 nan 0.000 0.458 120 T N 2.430 117.007 114.554 0.037 0.000 2.982 120 T HA 0.833 5.183 4.350 -0.000 0.000 0.321 120 T C -1.729 172.985 174.700 0.023 0.000 1.229 120 T CA -0.488 61.633 62.100 0.036 0.000 1.044 120 T CB 1.177 70.062 68.868 0.027 0.000 1.184 120 T HN 0.875 nan 8.240 nan 0.000 0.477 121 A N 5.004 127.834 122.820 0.017 0.000 2.486 121 A HA 0.918 5.238 4.320 -0.000 0.000 0.300 121 A C -3.040 174.537 177.584 -0.012 0.000 1.048 121 A CA -1.684 50.356 52.037 0.005 0.000 0.696 121 A CB 1.704 20.712 19.000 0.013 0.000 1.278 121 A HN 0.619 nan 8.150 nan 0.000 0.405 122 P HA 0.251 nan 4.420 nan 0.000 0.271 122 P C -0.386 176.914 177.300 0.001 0.000 1.218 122 P CA -0.009 63.084 63.100 -0.012 0.000 0.780 122 P CB 0.592 32.295 31.700 0.005 0.000 0.901 123 L N 1.426 122.635 121.223 -0.024 0.000 2.485 123 L HA 0.142 4.481 4.340 -0.000 0.000 0.275 123 L C 1.472 178.434 176.870 0.154 0.000 1.207 123 L CA -0.139 54.660 54.840 -0.069 0.000 0.855 123 L CB 0.168 42.042 42.059 -0.310 0.000 1.114 123 L HN 0.514 nan 8.230 nan 0.000 0.485 124 A N 4.042 126.956 122.820 0.155 0.000 3.176 124 A HA 0.262 4.582 4.320 -0.000 0.000 0.182 124 A C 0.125 177.952 177.584 0.404 0.000 2.036 124 A CA -0.360 51.819 52.037 0.238 0.000 0.938 124 A CB -0.040 19.038 19.000 0.130 0.000 1.909 124 A HN 0.721 nan 8.150 nan 0.000 0.760 125 E N -0.474 119.880 120.200 0.257 0.000 2.436 125 E HA 0.314 4.663 4.350 -0.000 0.000 0.262 125 E C 0.755 177.453 176.600 0.164 0.000 1.063 125 E CA 0.491 57.020 56.400 0.216 0.000 0.944 125 E CB -0.064 29.705 29.700 0.116 0.000 0.950 125 E HN 1.921 nan 8.360 nan 0.000 0.444 126 G N 1.682 110.511 108.800 0.049 0.000 2.176 126 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.253 126 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.253 126 G C -0.185 174.486 174.900 -0.382 0.000 0.979 126 G CA 0.703 45.712 45.100 -0.151 0.000 0.641 126 G HN 0.772 nan 8.290 nan 0.000 0.530 127 H N -1.551 117.442 119.070 -0.129 0.000 2.797 127 H HA 0.633 5.189 4.556 -0.000 0.000 0.372 127 H C -0.035 175.025 175.328 -0.448 0.000 1.168 127 H CA -0.564 55.351 56.048 -0.223 0.000 1.163 127 H CB 1.170 30.816 29.762 -0.193 0.000 1.778 127 H HN 0.319 nan 8.280 nan 0.000 0.551 128 H N 0.893 119.848 119.070 -0.192 0.000 2.848 128 H HA 0.156 4.712 4.556 -0.000 0.000 0.317 128 H C -0.834 174.332 175.328 -0.271 0.000 1.046 128 H CA -0.068 55.838 56.048 -0.236 0.000 1.470 128 H CB -0.031 29.635 29.762 -0.161 0.000 1.483 128 H HN 0.578 nan 8.280 nan 0.000 0.548 129 H N 3.959 122.874 119.070 -0.260 0.000 2.476 129 H HA 0.253 4.809 4.556 -0.000 0.000 0.328 129 H C -0.303 174.766 175.328 -0.431 0.000 1.073 129 H CA -0.806 55.112 56.048 -0.218 0.000 1.229 129 H CB 0.433 30.166 29.762 -0.049 0.000 1.432 129 H HN 0.713 nan 8.280 nan 0.000 0.477 130 H N 2.264 121.118 119.070 -0.361 0.000 2.548 130 H HA 0.134 4.690 4.556 -0.000 0.000 0.331 130 H C 0.635 175.841 175.328 -0.204 0.000 1.093 130 H CA -0.479 55.394 56.048 -0.292 0.000 1.367 130 H CB 0.460 30.051 29.762 -0.284 0.000 1.455 130 H HN 0.715 nan 8.280 nan 0.000 0.519 131 H N 0.000 119.027 119.070 -0.071 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 131 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 131 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496