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_A DATA FIRST_RESID 4 DATA SEQUENCE IHQITPFLHI PDXQEALTLF CDTLGFELKY RHSNYAYLEL SGCGLRLLEE DATA SEQUENCE PXXXXXXXXX ARVAICIDVS DIDSLHTKLS PALENLPADQ VEPLKNXPYG DATA SEQUENCE QREFQVRXPD GDWLNFTAPL AEGHHH 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 0.000 176.160 176.117 0.072 0.000 1.063 4 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 4 I CB 0.000 38.037 38.000 0.061 0.000 1.214 5 H N 4.100 123.199 119.070 0.049 0.000 2.384 5 H HA 0.113 4.667 4.556 -0.003 0.000 0.300 5 H C 0.346 175.695 175.328 0.035 0.000 1.057 5 H CA 0.737 56.806 56.048 0.035 0.000 1.370 5 H CB 0.805 30.582 29.762 0.025 0.000 1.417 5 H HN 0.676 nan 8.280 nan 0.000 0.527 6 Q N -0.034 119.859 119.800 0.155 0.000 2.702 6 Q HA 0.386 4.725 4.340 -0.003 0.000 0.289 6 Q C -1.908 174.126 176.000 0.057 0.000 0.923 6 Q CA -0.709 55.152 55.803 0.097 0.000 0.787 6 Q CB 1.668 30.468 28.738 0.104 0.000 1.476 6 Q HN 0.068 nan 8.270 nan 0.000 0.402 7 I N 2.132 122.726 120.570 0.039 0.000 2.411 7 I HA 0.400 4.568 4.170 -0.003 0.000 0.284 7 I C -0.577 175.554 176.117 0.023 0.000 1.012 7 I CA -0.633 60.672 61.300 0.008 0.000 1.119 7 I CB 1.954 39.955 38.000 0.001 0.000 1.261 7 I HN 0.785 nan 8.210 nan 0.000 0.448 8 T N 3.575 118.143 114.554 0.023 0.000 2.824 8 T HA 0.589 4.937 4.350 -0.003 0.000 0.280 8 T C -2.721 171.993 174.700 0.023 0.000 0.995 8 T CA -2.373 59.741 62.100 0.024 0.000 1.009 8 T CB 1.851 70.741 68.868 0.036 0.000 0.955 8 T HN 0.093 nan 8.240 nan 0.000 0.452 9 P HA 0.324 nan 4.420 nan 0.000 0.274 9 P C -1.322 176.024 177.300 0.077 0.000 1.231 9 P CA -0.468 62.661 63.100 0.049 0.000 0.790 9 P CB 0.320 32.028 31.700 0.014 0.000 0.951 10 F N 2.735 122.701 119.950 0.025 0.000 2.513 10 F HA 0.385 4.910 4.527 -0.003 0.000 0.358 10 F C -0.750 175.101 175.800 0.084 0.000 1.118 10 F CA -0.909 57.113 58.000 0.036 0.000 1.037 10 F CB 0.561 39.616 39.000 0.092 0.000 1.276 10 F HN 0.009 nan 8.300 nan 0.000 0.446 11 L N 4.929 126.362 121.223 0.349 0.000 2.357 11 L HA 0.347 4.685 4.340 -0.003 0.000 0.273 11 L C -0.842 176.148 176.870 0.199 0.000 1.080 11 L CA -0.828 54.172 54.840 0.266 0.000 0.803 11 L CB 1.096 43.214 42.059 0.098 0.000 1.174 11 L HN 0.519 nan 8.230 nan 0.000 0.443 12 H N 2.552 121.687 119.070 0.109 0.000 2.685 12 H HA 0.453 5.007 4.556 -0.003 0.000 0.307 12 H C -0.646 174.720 175.328 0.062 0.000 1.017 12 H CA -0.637 55.454 56.048 0.072 0.000 1.237 12 H CB 0.803 30.573 29.762 0.014 0.000 1.409 12 H HN 0.352 nan 8.280 nan 0.000 0.488 13 I N 0.745 121.385 120.570 0.118 0.000 2.648 13 I HA 0.470 4.638 4.170 -0.003 0.000 0.304 13 I C -2.157 173.997 176.117 0.062 0.000 1.009 13 I CA -3.092 58.263 61.300 0.090 0.000 1.114 13 I CB 1.569 39.621 38.000 0.087 0.000 1.293 13 I HN 0.156 nan 8.210 nan 0.000 0.449 14 P HA -0.043 nan 4.420 nan 0.000 0.216 14 P C -0.406 176.906 177.300 0.020 0.000 1.150 14 P CA 1.358 64.477 63.100 0.031 0.000 0.837 14 P CB 0.166 31.880 31.700 0.023 0.000 0.786 18 E N 0.444 120.635 120.200 -0.015 0.000 2.110 18 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 18 E C 1.564 178.144 176.600 -0.033 0.000 0.988 18 E CA 1.155 57.540 56.400 -0.025 0.000 0.804 18 E CB 0.001 29.687 29.700 -0.023 0.000 0.745 18 E HN 0.445 nan 8.360 nan 0.000 0.458 19 A N 1.029 123.848 122.820 -0.001 0.000 1.929 19 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 19 A C 2.151 179.789 177.584 0.090 0.000 1.176 19 A CA 0.743 52.809 52.037 0.048 0.000 0.628 19 A CB -0.403 18.667 19.000 0.118 0.000 0.816 19 A HN 0.107 nan 8.150 nan 0.000 0.444 20 L N -0.826 120.424 121.223 0.045 0.000 2.109 20 L HA -0.121 4.218 4.340 -0.003 0.000 0.207 20 L C 2.708 179.594 176.870 0.026 0.000 1.086 20 L CA 1.566 56.432 54.840 0.043 0.000 0.760 20 L CB -0.810 41.250 42.059 0.002 0.000 0.910 20 L HN 0.308 nan 8.230 nan 0.000 0.437 21 T N 0.349 114.898 114.554 -0.009 0.000 2.746 21 T HA -0.196 4.153 4.350 -0.003 0.000 0.267 21 T C 1.781 176.448 174.700 -0.054 0.000 1.039 21 T CA 1.437 63.523 62.100 -0.025 0.000 1.142 21 T CB -0.205 68.642 68.868 -0.034 0.000 0.866 21 T HN 0.115 nan 8.240 nan 0.000 0.444 22 L N 0.382 121.529 121.223 -0.128 0.000 1.973 22 L HA 0.072 4.411 4.340 -0.003 0.000 0.208 22 L C 2.003 178.719 176.870 -0.256 0.000 1.073 22 L CA 1.824 56.509 54.840 -0.259 0.000 0.746 22 L CB -0.946 40.829 42.059 -0.473 0.000 0.891 22 L HN 0.150 nan 8.230 nan 0.000 0.433 23 F N -0.688 119.217 119.950 -0.075 0.000 2.102 23 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 23 F C 2.585 178.458 175.800 0.121 0.000 1.105 23 F CA 1.565 59.512 58.000 -0.088 0.000 1.239 23 F CB -1.303 37.441 39.000 -0.427 0.000 0.991 23 F HN 0.219 nan 8.300 nan 0.000 0.474 24 C N -0.332 119.102 119.300 0.223 0.000 2.631 24 C HA -0.072 4.387 4.460 -0.003 0.000 0.283 24 C C 2.476 177.530 174.990 0.107 0.000 1.295 24 C CA 0.542 59.667 59.018 0.178 0.000 1.697 24 C CB -0.835 26.966 27.740 0.102 0.000 2.128 24 C HN 0.398 nan 8.230 nan 0.000 0.503 25 D N 0.624 121.058 120.400 0.056 0.000 2.144 25 D HA -0.075 4.563 4.640 -0.003 0.000 0.200 25 D C 2.038 178.350 176.300 0.020 0.000 0.978 25 D CA 1.546 55.562 54.000 0.027 0.000 0.833 25 D CB -0.434 40.370 40.800 0.007 0.000 0.961 25 D HN 0.466 nan 8.370 nan 0.000 0.470 26 T N 0.488 115.050 114.554 0.014 0.000 2.953 26 T HA 0.146 4.494 4.350 -0.003 0.000 0.247 26 T C 2.080 176.800 174.700 0.033 0.000 1.029 26 T CA 0.128 62.229 62.100 0.001 0.000 1.144 26 T CB 0.215 69.057 68.868 -0.044 0.000 0.870 26 T HN 0.037 nan 8.240 nan 0.000 0.446 27 L N 0.399 121.677 121.223 0.091 0.000 2.509 27 L HA 0.313 4.651 4.340 -0.003 0.000 0.222 27 L C 1.880 178.841 176.870 0.151 0.000 1.123 27 L CA 0.499 55.439 54.840 0.166 0.000 0.856 27 L CB -0.233 42.023 42.059 0.329 0.000 0.985 27 L HN 0.557 nan 8.230 nan 0.000 0.456 28 G N -0.225 108.661 108.800 0.143 0.000 2.141 28 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.231 28 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.231 28 G C 0.133 175.042 174.900 0.016 0.000 0.984 28 G CA -0.524 44.603 45.100 0.045 0.000 0.660 28 G HN 0.142 nan 8.290 nan 0.000 0.525 29 F N 1.052 121.016 119.950 0.024 0.000 2.444 29 F HA 0.493 5.018 4.527 -0.003 0.000 0.331 29 F C 1.173 176.952 175.800 -0.034 0.000 1.167 29 F CA 0.224 58.217 58.000 -0.013 0.000 1.262 29 F CB 0.623 39.620 39.000 -0.005 0.000 1.196 29 F HN 0.029 nan 8.300 nan 0.000 0.583 30 E N 1.855 122.121 120.200 0.110 0.000 2.158 30 E HA 0.266 4.614 4.350 -0.003 0.000 0.271 30 E C -1.304 175.302 176.600 0.010 0.000 0.911 30 E CA -1.161 55.263 56.400 0.040 0.000 0.767 30 E CB 2.001 31.701 29.700 0.000 0.000 1.120 30 E HN 0.281 nan 8.360 nan 0.000 0.405 31 L N 4.160 125.385 121.223 0.003 0.000 2.360 31 L HA 0.097 4.436 4.340 -0.003 0.000 0.276 31 L C 0.548 177.423 176.870 0.008 0.000 1.121 31 L CA 0.520 55.341 54.840 -0.031 0.000 0.845 31 L CB 0.389 42.429 42.059 -0.030 0.000 1.143 31 L HN 0.422 nan 8.230 nan 0.000 0.452 32 K N 4.760 125.182 120.400 0.036 0.000 2.370 32 K HA 0.170 4.488 4.320 -0.003 0.000 0.194 32 K C -0.850 175.914 176.600 0.274 0.000 1.070 32 K CA 0.326 56.708 56.287 0.159 0.000 0.998 32 K CB 0.574 33.229 32.500 0.258 0.000 0.911 32 K HN 0.620 nan 8.250 nan 0.000 0.533 33 Y N 0.121 120.466 120.300 0.074 0.000 2.521 33 Y HA 0.381 4.930 4.550 -0.003 0.000 0.326 33 Y C -1.781 174.120 175.900 0.002 0.000 1.176 33 Y CA -1.280 56.861 58.100 0.068 0.000 1.079 33 Y CB 1.283 39.811 38.460 0.113 0.000 1.341 33 Y HN -0.118 nan 8.280 nan 0.000 0.456 34 R N 3.765 123.802 120.500 -0.771 0.000 2.626 34 R HA 0.589 4.928 4.340 -0.003 0.000 0.274 34 R C -2.465 173.462 176.300 -0.623 0.000 1.031 34 R CA -0.790 54.948 56.100 -0.604 0.000 0.898 34 R CB 1.664 31.794 30.300 -0.283 0.000 1.222 34 R HN 0.925 nan 8.270 nan 0.000 0.455 35 H N 1.518 120.330 119.070 -0.430 0.000 3.154 35 H HA 0.291 4.846 4.556 -0.003 0.000 0.330 35 H C -0.420 174.896 175.328 -0.020 0.000 1.033 35 H CA 0.893 56.830 56.048 -0.185 0.000 1.393 35 H CB 1.498 31.218 29.762 -0.070 0.000 1.951 35 H HN 0.845 nan 8.280 nan 0.000 0.466 36 S N 2.578 118.089 115.700 -0.314 0.000 4.118 36 S HA -0.332 4.136 4.470 -0.003 0.000 0.624 36 S C 1.057 175.618 174.600 -0.064 0.000 1.929 36 S CA 1.598 59.695 58.200 -0.172 0.000 4.219 36 S CB -1.250 61.906 63.200 -0.074 0.000 0.206 36 S HN 0.995 nan 8.310 nan 0.000 0.525 37 N N 0.487 119.192 118.700 0.007 0.000 2.235 37 N HA 0.271 5.009 4.740 -0.003 0.000 0.209 37 N C -0.147 175.408 175.510 0.075 0.000 1.122 37 N CA -0.156 52.906 53.050 0.020 0.000 0.845 37 N CB 0.244 38.746 38.487 0.025 0.000 1.004 37 N HN 0.520 nan 8.380 nan 0.000 0.499 38 Y N 1.635 121.916 120.300 -0.031 0.000 2.387 38 Y HA 0.667 5.216 4.550 -0.002 0.000 0.336 38 Y C -1.000 174.865 175.900 -0.058 0.000 1.067 38 Y CA -1.099 56.995 58.100 -0.009 0.000 1.114 38 Y CB 1.576 40.054 38.460 0.031 0.000 1.208 38 Y HN 0.130 nan 8.280 nan 0.000 0.458 39 A N 5.111 127.345 122.820 -0.978 0.000 2.549 39 A HA 0.573 4.891 4.320 -0.003 0.000 0.297 39 A C -2.585 174.471 177.584 -0.880 0.000 1.061 39 A CA -0.611 50.951 52.037 -0.791 0.000 0.690 39 A CB 0.945 19.706 19.000 -0.399 0.000 1.287 39 A HN 0.788 nan 8.150 nan 0.000 0.402 40 Y N 3.021 122.961 120.300 -0.600 0.000 2.326 40 Y HA 0.686 5.234 4.550 -0.002 0.000 0.329 40 Y C -1.083 174.708 175.900 -0.182 0.000 0.973 40 Y CA -0.870 57.013 58.100 -0.362 0.000 1.162 40 Y CB 1.064 39.447 38.460 -0.129 0.000 1.147 40 Y HN 0.711 nan 8.280 nan 0.000 0.456 41 L N 3.746 124.485 121.223 -0.808 0.000 2.286 41 L HA 0.784 5.122 4.340 -0.003 0.000 0.265 41 L C -0.928 175.590 176.870 -0.586 0.000 1.012 41 L CA -1.242 53.278 54.840 -0.534 0.000 0.818 41 L CB 2.392 44.288 42.059 -0.271 0.000 1.337 41 L HN 0.495 nan 8.230 nan 0.000 0.438 42 E N 1.015 121.102 120.200 -0.188 0.000 2.331 42 E HA 0.515 4.863 4.350 -0.003 0.000 0.275 42 E C -1.787 174.739 176.600 -0.122 0.000 0.895 42 E CA -0.800 55.529 56.400 -0.119 0.000 0.753 42 E CB 3.434 33.060 29.700 -0.123 0.000 1.216 42 E HN 0.314 nan 8.360 nan 0.000 0.434 43 L N 2.376 123.401 121.223 -0.330 0.000 2.316 43 L HA 0.310 4.648 4.340 -0.003 0.000 0.280 43 L C -0.008 176.670 176.870 -0.320 0.000 1.006 43 L CA 0.196 54.642 54.840 -0.657 0.000 0.836 43 L CB 1.311 42.532 42.059 -1.396 0.000 1.221 43 L HN 0.669 nan 8.230 nan 0.000 0.418 44 S N 4.071 119.640 115.700 -0.220 0.000 3.614 44 S HA -0.140 4.328 4.470 -0.003 0.000 0.360 44 S C 1.220 175.765 174.600 -0.091 0.000 1.023 44 S CA 1.608 59.729 58.200 -0.132 0.000 1.114 44 S CB -1.590 61.533 63.200 -0.128 0.000 0.907 44 S HN 2.431 nan 8.310 nan 0.000 0.470 45 G N -1.135 107.620 108.800 -0.076 0.000 2.179 45 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.260 45 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.260 45 G C 0.397 175.290 174.900 -0.011 0.000 0.977 45 G CA 0.212 45.293 45.100 -0.031 0.000 0.641 45 G HN 1.412 nan 8.290 nan 0.000 0.533 46 C N 1.693 120.969 119.300 -0.040 0.000 2.307 46 C HA 0.713 5.171 4.460 -0.003 0.000 0.340 46 C C 1.348 176.343 174.990 0.009 0.000 1.275 46 C CA -0.241 58.775 59.018 -0.002 0.000 1.811 46 C CB 0.428 28.158 27.740 -0.016 0.000 2.372 46 C HN 0.796 nan 8.230 nan 0.000 0.531 47 G N 2.203 111.036 108.800 0.054 0.000 2.503 47 G HA2 0.513 4.472 3.960 -0.003 0.000 0.257 47 G HA3 0.513 4.472 3.960 -0.003 0.000 0.257 47 G C -1.141 173.729 174.900 -0.051 0.000 1.214 47 G CA -0.076 45.024 45.100 -0.001 0.000 0.839 47 G HN 0.683 nan 8.290 nan 0.000 0.559 48 L N 0.835 121.906 121.223 -0.253 0.000 2.505 48 L HA 0.567 4.906 4.340 -0.003 0.000 0.266 48 L C -0.323 176.281 176.870 -0.444 0.000 0.954 48 L CA -0.602 54.043 54.840 -0.324 0.000 0.852 48 L CB 1.842 43.604 42.059 -0.495 0.000 1.282 48 L HN 0.624 nan 8.230 nan 0.000 0.403 49 R N 4.778 125.027 120.500 -0.419 0.000 2.604 49 R HA 0.869 5.208 4.340 -0.003 0.000 0.287 49 R C -1.397 174.585 176.300 -0.530 0.000 0.970 49 R CA -0.798 54.944 56.100 -0.596 0.000 0.946 49 R CB 1.781 31.431 30.300 -1.082 0.000 1.127 49 R HN 0.572 nan 8.270 nan 0.000 0.473 50 L N 2.732 123.694 121.223 -0.436 0.000 2.388 50 L HA 0.614 4.952 4.340 -0.003 0.000 0.264 50 L C -1.338 175.562 176.870 0.050 0.000 0.998 50 L CA -1.090 53.654 54.840 -0.161 0.000 0.817 50 L CB 2.118 44.038 42.059 -0.232 0.000 1.338 50 L HN 0.357 nan 8.230 nan 0.000 0.414 51 L N 1.933 123.206 121.223 0.082 0.000 2.438 51 L HA 0.418 4.756 4.340 -0.003 0.000 0.270 51 L C -0.600 176.268 176.870 -0.004 0.000 0.972 51 L CA -0.047 54.827 54.840 0.056 0.000 0.831 51 L CB 2.157 44.156 42.059 -0.100 0.000 1.273 51 L HN 0.613 nan 8.230 nan 0.000 0.405 52 E N 3.942 124.154 120.200 0.020 0.000 2.229 52 E HA 0.237 4.585 4.350 -0.003 0.000 0.283 52 E C -1.016 175.606 176.600 0.036 0.000 1.030 52 E CA -0.149 56.265 56.400 0.024 0.000 0.836 52 E CB 0.765 30.471 29.700 0.010 0.000 1.068 52 E HN 0.624 nan 8.360 nan 0.000 0.401 53 E N 5.683 125.914 120.200 0.052 0.000 2.795 53 E HA 0.235 4.583 4.350 -0.003 0.000 0.226 53 E C -2.260 174.364 176.600 0.040 0.000 1.088 53 E CA -1.808 54.626 56.400 0.056 0.000 0.812 53 E CB 1.223 30.978 29.700 0.092 0.000 1.328 53 E HN 0.526 nan 8.360 nan 0.000 0.410 65 R N 0.231 120.720 120.500 -0.018 0.000 2.829 65 R HA 0.690 5.029 4.340 -0.003 0.000 0.267 65 R C -1.329 174.963 176.300 -0.013 0.000 1.051 65 R CA -0.651 55.390 56.100 -0.099 0.000 0.927 65 R CB 0.096 30.209 30.300 -0.310 0.000 1.292 65 R HN 0.738 nan 8.270 nan 0.000 0.445 66 V N 1.403 121.285 119.914 -0.053 0.000 2.446 66 V HA 0.299 4.417 4.120 -0.003 0.000 0.276 66 V C 1.143 177.274 176.094 0.062 0.000 1.030 66 V CA 0.651 62.962 62.300 0.018 0.000 1.033 66 V CB 0.534 32.307 31.823 -0.082 0.000 0.993 66 V HN 0.920 nan 8.190 nan 0.000 0.477 67 A N 5.997 128.896 122.820 0.131 0.000 2.288 67 A HA 0.541 4.859 4.320 -0.003 0.000 0.216 67 A C 0.524 178.232 177.584 0.206 0.000 1.199 67 A CA 0.230 52.375 52.037 0.180 0.000 0.891 67 A CB 0.278 19.332 19.000 0.090 0.000 0.923 67 A HN 0.648 nan 8.150 nan 0.000 0.500 68 I N -0.694 119.979 120.570 0.172 0.000 2.656 68 I HA 0.312 4.480 4.170 -0.003 0.000 0.292 68 I C -1.463 174.708 176.117 0.091 0.000 1.144 68 I CA -0.645 60.719 61.300 0.107 0.000 1.038 68 I CB 2.417 40.422 38.000 0.008 0.000 1.244 68 I HN -0.045 nan 8.210 nan 0.000 0.420 69 C N 6.698 126.039 119.300 0.068 0.000 2.346 69 C HA 0.548 5.006 4.460 -0.003 0.000 0.326 69 C C 0.004 174.950 174.990 -0.073 0.000 1.224 69 C CA -0.502 58.527 59.018 0.019 0.000 1.408 69 C CB 0.734 28.531 27.740 0.095 0.000 2.089 69 C HN 0.487 nan 8.230 nan 0.000 0.456 70 I N 3.959 124.408 120.570 -0.201 0.000 2.306 70 I HA 0.190 4.359 4.170 -0.003 0.000 0.288 70 I C -0.277 175.802 176.117 -0.064 0.000 1.036 70 I CA 0.115 61.306 61.300 -0.181 0.000 1.221 70 I CB 0.613 38.369 38.000 -0.406 0.000 1.385 70 I HN 0.583 nan 8.210 nan 0.000 0.472 71 D N 7.105 127.503 120.400 -0.002 0.000 2.343 71 D HA 0.297 4.936 4.640 -0.003 0.000 0.255 71 D C -0.004 176.286 176.300 -0.016 0.000 1.187 71 D CA 0.291 54.303 54.000 0.021 0.000 0.875 71 D CB 2.077 42.915 40.800 0.063 0.000 1.136 71 D HN 0.315 nan 8.370 nan 0.000 0.469 72 V N -0.460 119.418 119.914 -0.060 0.000 3.167 72 V HA 0.776 4.895 4.120 -0.003 0.000 0.310 72 V C -0.356 175.598 176.094 -0.233 0.000 1.207 72 V CA -0.933 61.239 62.300 -0.213 0.000 1.059 72 V CB 1.945 33.757 31.823 -0.019 0.000 1.079 72 V HN 0.514 nan 8.190 nan 0.000 0.446 73 S N -0.172 115.355 115.700 -0.289 0.000 2.532 73 S HA 0.617 5.085 4.470 -0.003 0.000 0.301 73 S C -0.217 174.358 174.600 -0.042 0.000 1.083 73 S CA 0.241 58.374 58.200 -0.111 0.000 1.025 73 S CB 1.335 64.502 63.200 -0.056 0.000 1.056 73 S HN 1.668 nan 8.310 nan 0.000 0.494 74 D N 0.314 120.713 120.400 -0.002 0.000 2.737 74 D HA -0.172 4.467 4.640 -0.003 0.000 0.238 74 D C 0.324 176.642 176.300 0.031 0.000 1.157 74 D CA 0.555 54.563 54.000 0.013 0.000 0.694 74 D CB -0.994 39.812 40.800 0.010 0.000 1.021 74 D HN 0.763 nan 8.370 nan 0.000 0.420 75 I N -0.310 120.292 120.570 0.055 0.000 2.614 75 I HA -0.202 3.967 4.170 -0.003 0.000 0.258 75 I C 1.718 177.906 176.117 0.120 0.000 1.189 75 I CA 0.897 62.273 61.300 0.127 0.000 1.462 75 I CB 0.141 38.244 38.000 0.171 0.000 1.092 75 I HN 0.120 nan 8.210 nan 0.000 0.442 76 D N 0.075 120.508 120.400 0.055 0.000 2.144 76 D HA -0.126 4.513 4.640 -0.003 0.000 0.200 76 D C 2.268 178.583 176.300 0.025 0.000 0.978 76 D CA 1.233 55.248 54.000 0.025 0.000 0.833 76 D CB 0.209 41.012 40.800 0.006 0.000 0.961 76 D HN 0.307 nan 8.370 nan 0.000 0.470 77 S N 0.796 116.508 115.700 0.019 0.000 2.383 77 S HA -0.109 4.359 4.470 -0.003 0.000 0.227 77 S C 1.888 176.482 174.600 -0.010 0.000 1.026 77 S CA 0.246 58.447 58.200 0.002 0.000 0.981 77 S CB -0.092 63.109 63.200 0.003 0.000 0.818 77 S HN 0.153 nan 8.310 nan 0.000 0.472 78 L N 1.507 122.736 121.223 0.010 0.000 2.017 78 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 78 L C 2.097 178.922 176.870 -0.075 0.000 1.073 78 L CA 2.088 56.922 54.840 -0.010 0.000 0.745 78 L CB -0.899 41.181 42.059 0.035 0.000 0.894 78 L HN 0.338 nan 8.230 nan 0.000 0.432 79 H N -1.031 117.919 119.070 -0.199 0.000 2.352 79 H HA -0.160 4.394 4.556 -0.003 0.000 0.299 79 H C 2.012 177.145 175.328 -0.325 0.000 1.097 79 H CA 2.382 58.124 56.048 -0.511 0.000 1.311 79 H CB -0.283 29.093 29.762 -0.643 0.000 1.377 79 H HN 0.373 nan 8.280 nan 0.000 0.504 80 T N 0.262 114.718 114.554 -0.163 0.000 2.720 80 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 80 T C 1.931 176.526 174.700 -0.175 0.000 1.037 80 T CA 1.692 63.699 62.100 -0.154 0.000 1.144 80 T CB -0.191 68.640 68.868 -0.062 0.000 0.864 80 T HN 0.379 nan 8.240 nan 0.000 0.444 81 K N 0.617 120.932 120.400 -0.143 0.000 2.148 81 K HA 0.041 4.359 4.320 -0.003 0.000 0.204 81 K C 1.954 178.467 176.600 -0.144 0.000 1.050 81 K CA 0.965 57.184 56.287 -0.114 0.000 0.942 81 K CB -0.126 32.329 32.500 -0.076 0.000 0.724 81 K HN 0.325 nan 8.250 nan 0.000 0.446 82 L N 0.137 121.230 121.223 -0.216 0.000 2.446 82 L HA 0.024 4.362 4.340 -0.003 0.000 0.219 82 L C 2.251 178.959 176.870 -0.270 0.000 1.116 82 L CA 0.001 54.714 54.840 -0.212 0.000 0.844 82 L CB -0.097 41.836 42.059 -0.210 0.000 0.970 82 L HN 0.124 nan 8.230 nan 0.000 0.457 83 S N 0.918 116.380 115.700 -0.396 0.000 2.378 83 S HA -0.159 4.309 4.470 -0.003 0.000 0.229 83 S C -0.366 174.116 174.600 -0.196 0.000 1.052 83 S CA 2.052 60.022 58.200 -0.383 0.000 1.084 83 S CB -0.830 62.157 63.200 -0.354 0.000 0.950 83 S HN 0.261 nan 8.310 nan 0.000 0.440 84 P HA -0.066 nan 4.420 nan 0.000 0.216 84 P C 1.347 178.606 177.300 -0.068 0.000 1.153 84 P CA 1.607 64.656 63.100 -0.085 0.000 0.858 84 P CB -0.108 31.550 31.700 -0.069 0.000 0.789 85 A N -0.994 121.784 122.820 -0.070 0.000 1.968 85 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 85 A C 2.160 179.723 177.584 -0.035 0.000 1.169 85 A CA 1.089 53.101 52.037 -0.042 0.000 0.638 85 A CB -1.535 17.446 19.000 -0.032 0.000 0.812 85 A HN 0.102 nan 8.150 nan 0.000 0.446 86 L N -0.511 120.676 121.223 -0.060 0.000 2.191 86 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 86 L C 2.274 179.135 176.870 -0.016 0.000 1.103 86 L CA 1.229 56.051 54.840 -0.030 0.000 0.769 86 L CB -0.509 41.503 42.059 -0.080 0.000 0.908 86 L HN 0.468 nan 8.230 nan 0.000 0.438 87 E N -0.002 120.175 120.200 -0.037 0.000 2.338 87 E HA -0.132 4.216 4.350 -0.003 0.000 0.197 87 E C 1.244 177.840 176.600 -0.007 0.000 1.007 87 E CA 0.431 56.820 56.400 -0.019 0.000 0.849 87 E CB 0.016 29.698 29.700 -0.031 0.000 0.774 87 E HN 0.505 nan 8.360 nan 0.000 0.506 88 N N 0.182 118.876 118.700 -0.009 0.000 2.336 88 N HA 0.056 4.794 4.740 -0.003 0.000 0.189 88 N C 0.269 175.780 175.510 0.001 0.000 1.113 88 N CA 0.283 53.330 53.050 -0.004 0.000 0.858 88 N CB 0.580 39.062 38.487 -0.008 0.000 0.970 88 N HN 0.122 nan 8.380 nan 0.000 0.471 89 L N 1.524 122.751 121.223 0.008 0.000 2.421 89 L HA 0.351 4.690 4.340 -0.003 0.000 0.263 89 L C -1.961 174.919 176.870 0.016 0.000 1.122 89 L CA -1.710 53.135 54.840 0.009 0.000 0.804 89 L CB 0.049 42.119 42.059 0.018 0.000 1.150 89 L HN -0.282 nan 8.230 nan 0.000 0.457 90 P HA -0.007 nan 4.420 nan 0.000 0.264 90 P C 0.202 177.528 177.300 0.044 0.000 1.193 90 P CA 0.092 63.204 63.100 0.019 0.000 0.763 90 P CB 0.919 32.623 31.700 0.007 0.000 0.810 91 A N 4.392 127.242 122.820 0.050 0.000 1.927 91 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 91 A C 1.639 179.289 177.584 0.110 0.000 1.185 91 A CA 2.198 54.278 52.037 0.071 0.000 0.639 91 A CB -1.046 17.988 19.000 0.056 0.000 0.820 91 A HN 0.690 nan 8.150 nan 0.000 0.451 92 D N -1.046 119.420 120.400 0.111 0.000 2.363 92 D HA -0.084 4.554 4.640 -0.003 0.000 0.226 92 D C 1.201 177.659 176.300 0.262 0.000 1.020 92 D CA 0.614 54.716 54.000 0.171 0.000 0.892 92 D CB -0.321 40.560 40.800 0.135 0.000 0.900 92 D HN 0.648 nan 8.370 nan 0.000 0.531 93 Q N 0.281 120.172 119.800 0.151 0.000 2.220 93 Q HA 0.258 4.596 4.340 -0.003 0.000 0.205 93 Q C -0.427 175.618 176.000 0.076 0.000 0.865 93 Q CA -0.158 55.639 55.803 -0.009 0.000 0.960 93 Q CB 1.698 30.363 28.738 -0.122 0.000 1.097 93 Q HN 0.087 nan 8.270 nan 0.000 0.493 94 V N 0.267 120.370 119.914 0.314 0.000 2.932 94 V HA 0.369 4.487 4.120 -0.003 0.000 0.307 94 V C -1.726 174.592 176.094 0.374 0.000 1.147 94 V CA -0.618 61.901 62.300 0.366 0.000 0.951 94 V CB 2.370 34.329 31.823 0.226 0.000 1.031 94 V HN -0.030 nan 8.190 nan 0.000 0.426 95 E N 6.578 127.018 120.200 0.399 0.000 2.238 95 E HA 0.557 4.905 4.350 -0.003 0.000 0.267 95 E C -2.682 174.063 176.600 0.241 0.000 0.887 95 E CA -1.880 54.669 56.400 0.247 0.000 0.769 95 E CB 2.407 32.200 29.700 0.155 0.000 1.187 95 E HN 0.633 nan 8.360 nan 0.000 0.416 96 P HA 0.186 nan 4.420 nan 0.000 0.274 96 P C 0.105 177.386 177.300 -0.031 0.000 1.256 96 P CA -0.485 62.632 63.100 0.029 0.000 0.795 96 P CB 0.955 32.654 31.700 -0.001 0.000 1.038 97 L N 0.607 121.671 121.223 -0.265 0.000 2.490 97 L HA 0.153 4.492 4.340 -0.003 0.000 0.274 97 L C 1.041 177.859 176.870 -0.087 0.000 1.201 97 L CA 0.777 55.499 54.840 -0.196 0.000 0.869 97 L CB -0.225 41.603 42.059 -0.384 0.000 1.123 97 L HN 0.488 nan 8.230 nan 0.000 0.484 98 K N 2.482 122.859 120.400 -0.038 0.000 2.557 98 K HA 0.316 4.634 4.320 -0.003 0.000 0.257 98 K C -1.086 175.468 176.600 -0.078 0.000 0.933 98 K CA -0.776 55.478 56.287 -0.055 0.000 0.820 98 K CB 1.310 33.782 32.500 -0.048 0.000 1.330 98 K HN 0.462 nan 8.250 nan 0.000 0.432 102 Y N 0.727 121.000 120.300 -0.044 0.000 2.645 102 Y HA 0.639 5.188 4.550 -0.002 0.000 0.307 102 Y C 1.243 177.082 175.900 -0.101 0.000 1.151 102 Y CA -0.611 57.451 58.100 -0.063 0.000 1.291 102 Y CB -0.323 38.097 38.460 -0.066 0.000 1.135 102 Y HN 0.081 nan 8.280 nan 0.000 0.523 103 G N 0.080 108.845 108.800 -0.058 0.000 2.147 103 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.244 103 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.244 103 G C -0.268 174.589 174.900 -0.071 0.000 1.005 103 G CA 0.036 45.088 45.100 -0.079 0.000 0.713 103 G HN 0.410 nan 8.290 nan 0.000 0.515 104 Q N -1.033 118.715 119.800 -0.085 0.000 2.423 104 Q HA 0.564 4.903 4.340 -0.003 0.000 0.278 104 Q C -0.224 175.714 176.000 -0.103 0.000 1.097 104 Q CA -0.929 54.847 55.803 -0.045 0.000 0.809 104 Q CB 2.127 30.924 28.738 0.098 0.000 1.391 104 Q HN 0.423 nan 8.270 nan 0.000 0.428 105 R N 1.274 121.737 120.500 -0.061 0.000 2.295 105 R HA 0.429 4.767 4.340 -0.003 0.000 0.324 105 R C -0.839 175.479 176.300 0.031 0.000 0.968 105 R CA 0.111 56.183 56.100 -0.047 0.000 0.837 105 R CB 0.897 31.167 30.300 -0.050 0.000 1.133 105 R HN 0.630 nan 8.270 nan 0.000 0.450 106 E N 3.809 124.041 120.200 0.054 0.000 2.429 106 E HA 0.392 4.741 4.350 -0.003 0.000 0.276 106 E C -1.371 175.365 176.600 0.225 0.000 0.953 106 E CA -0.937 55.536 56.400 0.123 0.000 0.787 106 E CB 1.955 31.710 29.700 0.091 0.000 1.307 106 E HN 0.453 nan 8.360 nan 0.000 0.458 107 F N -1.306 118.723 119.950 0.132 0.000 2.613 107 F HA 0.605 5.130 4.527 -0.002 0.000 0.310 107 F C -1.182 174.785 175.800 0.279 0.000 1.085 107 F CA -0.810 57.278 58.000 0.148 0.000 0.945 107 F CB 1.493 40.556 39.000 0.105 0.000 1.298 107 F HN 0.262 nan 8.300 nan 0.000 0.455 108 Q N 1.547 121.614 119.800 0.444 0.000 2.451 108 Q HA 0.828 5.166 4.340 -0.003 0.000 0.281 108 Q C -1.725 174.652 176.000 0.628 0.000 1.099 108 Q CA -1.465 54.604 55.803 0.442 0.000 0.806 108 Q CB 3.391 32.349 28.738 0.367 0.000 1.419 108 Q HN 0.632 nan 8.270 nan 0.000 0.427 109 V N 0.899 121.133 119.914 0.533 0.000 2.760 109 V HA 0.450 4.568 4.120 -0.003 0.000 0.309 109 V C -0.353 175.615 176.094 -0.210 0.000 1.077 109 V CA -0.854 61.589 62.300 0.238 0.000 0.910 109 V CB 1.994 33.956 31.823 0.233 0.000 1.008 109 V HN 0.680 nan 8.190 nan 0.000 0.424 113 D N 0.415 120.772 120.400 -0.071 0.000 2.349 113 D HA 0.346 4.984 4.640 -0.003 0.000 0.214 113 D C 1.447 177.713 176.300 -0.058 0.000 1.063 113 D CA 0.753 54.722 54.000 -0.051 0.000 0.847 113 D CB -0.019 40.761 40.800 -0.034 0.000 0.933 113 D HN 0.335 nan 8.370 nan 0.000 0.513 114 G N -0.133 108.610 108.800 -0.095 0.000 2.284 114 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.230 114 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.230 114 G C 0.091 174.939 174.900 -0.085 0.000 1.021 114 G CA 0.133 45.180 45.100 -0.089 0.000 0.619 114 G HN 0.424 nan 8.290 nan 0.000 0.510 115 D N -0.409 119.953 120.400 -0.063 0.000 2.411 115 D HA 0.549 5.188 4.640 -0.003 0.000 0.251 115 D C 0.138 176.406 176.300 -0.054 0.000 1.201 115 D CA -0.024 53.986 54.000 0.018 0.000 0.996 115 D CB 0.443 41.250 40.800 0.011 0.000 1.101 115 D HN 0.257 nan 8.370 nan 0.000 0.504 116 W N 0.189 121.464 121.300 -0.042 0.000 2.578 116 W HA 0.565 5.223 4.660 -0.003 0.000 0.353 116 W C -0.328 176.174 176.519 -0.029 0.000 1.088 116 W CA -0.679 56.652 57.345 -0.023 0.000 1.235 116 W CB 0.808 30.256 29.460 -0.020 0.000 1.362 116 W HN 0.040 nan 8.180 nan 0.000 0.592 117 L N 2.733 124.080 121.223 0.206 0.000 2.346 117 L HA 0.547 4.885 4.340 -0.003 0.000 0.276 117 L C -0.974 175.911 176.870 0.026 0.000 1.006 117 L CA -0.584 54.282 54.840 0.043 0.000 0.817 117 L CB 1.228 43.240 42.059 -0.079 0.000 1.272 117 L HN 0.363 nan 8.230 nan 0.000 0.421 118 N N 2.827 121.474 118.700 -0.087 0.000 2.361 118 N HA 0.557 5.296 4.740 -0.003 0.000 0.302 118 N C -1.687 173.595 175.510 -0.380 0.000 1.074 118 N CA -0.075 52.908 53.050 -0.113 0.000 0.850 118 N CB 1.499 40.001 38.487 0.026 0.000 1.228 118 N HN 0.325 nan 8.380 nan 0.000 0.491 119 F N 0.267 120.025 119.950 -0.320 0.000 2.467 119 F HA 0.511 5.037 4.527 -0.003 0.000 0.336 119 F C 0.664 176.332 175.800 -0.220 0.000 1.123 119 F CA -0.403 57.368 58.000 -0.381 0.000 0.964 119 F CB 2.108 40.561 39.000 -0.912 0.000 1.136 119 F HN 0.157 nan 8.300 nan 0.000 0.447 120 T N 2.368 116.948 114.554 0.042 0.000 2.900 120 T HA 0.893 5.241 4.350 -0.003 0.000 0.303 120 T C -1.670 173.053 174.700 0.038 0.000 1.142 120 T CA -0.531 61.598 62.100 0.049 0.000 1.007 120 T CB 1.431 70.326 68.868 0.044 0.000 1.156 120 T HN 0.871 nan 8.240 nan 0.000 0.490 121 A N 3.965 126.801 122.820 0.028 0.000 2.589 121 A HA 0.804 5.122 4.320 -0.003 0.000 0.296 121 A C -3.220 174.353 177.584 -0.019 0.000 1.062 121 A CA -1.429 50.611 52.037 0.005 0.000 0.686 121 A CB 1.441 20.449 19.000 0.013 0.000 1.282 121 A HN 0.596 nan 8.150 nan 0.000 0.404 122 P HA 0.283 nan 4.420 nan 0.000 0.272 122 P C -0.333 176.938 177.300 -0.048 0.000 1.223 122 P CA -0.357 62.715 63.100 -0.047 0.000 0.784 122 P CB 0.339 32.003 31.700 -0.059 0.000 0.923 123 L N 1.081 122.252 121.223 -0.086 0.000 2.525 123 L HA 0.070 4.409 4.340 -0.003 0.000 0.278 123 L C 1.253 178.130 176.870 0.013 0.000 1.218 123 L CA 0.378 55.092 54.840 -0.210 0.000 0.878 123 L CB -1.272 40.438 42.059 -0.581 0.000 1.127 123 L HN 0.494 nan 8.230 nan 0.000 0.492 124 A N 4.378 127.206 122.820 0.013 0.000 3.037 124 A HA 0.257 4.575 4.320 -0.003 0.000 0.192 124 A C 0.379 178.137 177.584 0.290 0.000 2.048 124 A CA -0.299 51.817 52.037 0.132 0.000 0.928 124 A CB -0.212 18.829 19.000 0.069 0.000 1.895 124 A HN 0.731 nan 8.150 nan 0.000 0.777 125 E N -1.227 119.098 120.200 0.209 0.000 2.467 125 E HA 0.357 4.705 4.350 -0.003 0.000 0.264 125 E C 0.891 177.619 176.600 0.214 0.000 1.020 125 E CA 1.290 57.811 56.400 0.201 0.000 0.945 125 E CB -0.068 29.701 29.700 0.116 0.000 0.942 125 E HN 1.446 nan 8.360 nan 0.000 0.449 126 G N 1.093 109.957 108.800 0.108 0.000 2.176 126 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.253 126 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.253 126 G C -0.300 174.469 174.900 -0.218 0.000 0.979 126 G CA 0.329 45.404 45.100 -0.043 0.000 0.641 126 G HN 0.589 nan 8.290 nan 0.000 0.530 127 H N -1.142 117.846 119.070 -0.136 0.000 2.731 127 H HA 0.650 5.204 4.556 -0.003 0.000 0.368 127 H C 0.082 175.122 175.328 -0.480 0.000 1.168 127 H CA -0.521 55.390 56.048 -0.227 0.000 1.181 127 H CB 1.190 30.846 29.762 -0.177 0.000 1.743 127 H HN 0.353 nan 8.280 nan 0.000 0.547 128 H N 2.193 121.120 119.070 -0.238 0.000 2.803 128 H HA 0.155 4.709 4.556 -0.003 0.000 0.330 128 H C -0.487 174.661 175.328 -0.300 0.000 1.057 128 H CA 0.217 56.113 56.048 -0.253 0.000 1.458 128 H CB 0.151 29.851 29.762 -0.102 0.000 1.470 128 H HN 0.550 nan 8.280 nan 0.000 0.560 129 H N 0.000 118.967 119.070 -0.172 0.000 2.539 129 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 129 H CA 0.000 55.884 56.048 -0.274 0.000 1.023 129 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 129 H HN 0.000 nan 8.280 nan 0.000 0.496