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 3mu9_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 D N 1.205 121.608 120.400 0.005 0.000 2.855 2 D HA 0.322 4.962 4.640 0.000 0.000 0.241 2 D C -2.583 173.722 176.300 0.008 0.000 1.277 2 D CA -1.493 52.511 54.000 0.007 0.000 0.918 2 D CB 1.170 41.975 40.800 0.008 0.000 1.462 2 D HN -0.153 nan 8.370 nan 0.000 0.559 3 P HA 0.258 nan 4.420 nan 0.000 0.263 3 P C -2.216 175.092 177.300 0.014 0.000 1.195 3 P CA -0.420 62.685 63.100 0.008 0.000 0.762 3 P CB -0.237 31.466 31.700 0.005 0.000 0.799 4 P HA 0.141 nan 4.420 nan 0.000 0.264 4 P C -0.158 177.156 177.300 0.023 0.000 1.193 4 P CA 0.128 63.241 63.100 0.022 0.000 0.763 4 P CB 0.486 32.198 31.700 0.019 0.000 0.810 5 A N 2.910 125.751 122.820 0.035 0.000 2.267 5 A HA 0.322 4.643 4.320 0.000 0.000 0.271 5 A C 0.807 178.411 177.584 0.033 0.000 1.131 5 A CA -0.393 51.662 52.037 0.029 0.000 0.818 5 A CB -0.287 18.735 19.000 0.038 0.000 1.118 5 A HN 0.811 nan 8.150 nan 0.000 0.501 6 c N -2.334 116.276 118.600 0.018 0.000 2.801 6 c HA 0.536 5.106 4.570 0.000 0.000 0.376 6 c C 1.740 175.852 174.090 0.036 0.000 1.323 6 c CA 0.070 56.406 56.329 0.011 0.000 2.170 6 c CB -0.605 41.894 42.510 -0.019 0.000 2.650 6 c HN 2.536 nan 8.230 nan 0.000 0.736 7 G N -0.360 108.442 108.800 0.003 0.000 2.241 7 G HA2 -0.163 3.797 3.960 0.000 0.000 0.244 7 G HA3 -0.163 3.797 3.960 0.000 0.000 0.244 7 G C 0.611 175.488 174.900 -0.038 0.000 0.998 7 G CA 0.536 45.625 45.100 -0.019 0.000 0.621 7 G HN 2.169 nan 8.290 nan 0.000 0.519 8 S N -0.547 115.140 115.700 -0.020 0.000 3.587 8 S HA -0.227 4.243 4.470 0.000 0.000 0.337 8 S C 0.745 175.312 174.600 -0.056 0.000 1.119 8 S CA 1.133 59.313 58.200 -0.032 0.000 0.976 8 S CB -1.843 61.332 63.200 -0.042 0.000 0.922 8 S HN 1.207 nan 8.310 nan 0.000 0.503 9 I N 1.161 121.710 120.570 -0.035 0.000 2.648 9 I HA 0.072 4.242 4.170 0.000 0.000 0.284 9 I C 0.888 176.984 176.117 -0.035 0.000 1.153 9 I CA -0.244 61.032 61.300 -0.040 0.000 1.426 9 I CB 0.405 38.436 38.000 0.052 0.000 1.381 9 I HN -0.011 nan 8.210 nan 0.000 0.571 10 V N 8.555 128.397 119.914 -0.120 0.000 2.427 10 V HA 0.129 4.249 4.120 0.000 0.000 0.268 10 V C -1.917 174.266 176.094 0.148 0.000 1.046 10 V CA -1.407 60.861 62.300 -0.053 0.000 0.970 10 V CB 0.314 31.975 31.823 -0.269 0.000 1.001 10 V HN 0.603 nan 8.190 nan 0.000 0.476 11 P HA 0.140 nan 4.420 nan 0.000 0.272 11 P C 0.830 178.119 177.300 -0.019 0.000 1.223 11 P CA -0.464 62.682 63.100 0.077 0.000 0.784 11 P CB 0.508 32.222 31.700 0.022 0.000 0.923 12 R N 3.368 123.767 120.500 -0.169 0.000 2.103 12 R HA -0.175 4.165 4.340 0.000 0.000 0.242 12 R C 1.552 177.424 176.300 -0.712 0.000 1.142 12 R CA 1.505 57.174 56.100 -0.718 0.000 0.960 12 R CB -0.664 29.317 30.300 -0.532 0.000 0.858 12 R HN 0.333 nan 8.270 nan 0.000 0.439 13 R N 0.570 120.871 120.500 -0.332 0.000 2.148 13 R HA -0.082 4.258 4.340 0.000 0.000 0.227 13 R C 2.212 178.426 176.300 -0.144 0.000 1.103 13 R CA 1.470 57.431 56.100 -0.231 0.000 0.983 13 R CB -0.184 30.041 30.300 -0.126 0.000 0.874 13 R HN 0.495 nan 8.270 nan 0.000 0.451 14 E N 0.651 120.805 120.200 -0.077 0.000 2.153 14 E HA -0.166 4.184 4.350 0.000 0.000 0.194 14 E C 1.148 177.843 176.600 0.159 0.000 0.988 14 E CA 1.064 57.494 56.400 0.050 0.000 0.811 14 E CB 0.048 29.805 29.700 0.095 0.000 0.746 14 E HN 0.549 nan 8.360 nan 0.000 0.466 15 W N 0.045 121.406 121.300 0.101 0.000 3.388 15 W HA 0.327 4.987 4.660 0.000 0.000 0.324 15 W C -0.552 176.004 176.519 0.063 0.000 1.250 15 W CA -0.354 57.060 57.345 0.115 0.000 1.809 15 W CB -0.264 29.314 29.460 0.197 0.000 1.083 15 W HN -0.082 nan 8.180 nan 0.000 0.685 16 R N 0.636 121.136 120.500 0.000 0.000 3.422 16 R HA -0.169 4.171 4.340 0.000 0.000 0.267 16 R C 0.462 176.675 176.300 -0.145 0.000 1.074 16 R CA 0.651 56.719 56.100 -0.053 0.000 0.718 16 R CB -2.092 28.239 30.300 0.052 0.000 1.157 16 R HN 0.271 nan 8.270 nan 0.000 0.440 17 A N 0.870 123.358 122.820 -0.554 0.000 2.462 17 A HA 0.366 4.686 4.320 0.000 0.000 0.243 17 A C 0.886 178.299 177.584 -0.284 0.000 1.076 17 A CA -0.266 51.358 52.037 -0.688 0.000 0.773 17 A CB 0.381 18.497 19.000 -1.473 0.000 1.010 17 A HN 0.330 nan 8.150 nan 0.000 0.493 18 L N 1.384 122.536 121.223 -0.119 0.000 2.467 18 L HA 0.311 4.651 4.340 0.000 0.000 0.270 18 L C 1.192 178.014 176.870 -0.080 0.000 1.205 18 L CA -0.273 54.533 54.840 -0.057 0.000 0.828 18 L CB 0.496 42.559 42.059 0.006 0.000 1.101 18 L HN 0.849 nan 8.230 nan 0.000 0.479 19 A N 2.409 125.193 122.820 -0.059 0.000 2.498 19 A HA 0.227 4.547 4.320 0.000 0.000 0.239 19 A C 0.300 177.869 177.584 -0.024 0.000 1.068 19 A CA -0.008 51.997 52.037 -0.054 0.000 0.766 19 A CB 0.433 19.410 19.000 -0.038 0.000 1.003 19 A HN 0.668 nan 8.150 nan 0.000 0.497 20 S N 0.217 115.904 115.700 -0.022 0.000 2.601 20 S HA 0.348 4.818 4.470 0.000 0.000 0.271 20 S C 0.378 174.983 174.600 0.009 0.000 1.305 20 S CA -0.416 57.789 58.200 0.007 0.000 1.022 20 S CB 0.490 63.694 63.200 0.006 0.000 0.940 20 S HN 0.622 nan 8.310 nan 0.000 0.525 21 E N 1.656 121.870 120.200 0.023 0.000 2.630 21 E HA 0.186 4.536 4.350 0.000 0.000 0.218 21 E C -0.221 176.388 176.600 0.016 0.000 0.977 21 E CA -0.068 56.342 56.400 0.018 0.000 1.038 21 E CB 0.079 29.794 29.700 0.024 0.000 1.051 21 E HN 0.569 nan 8.360 nan 0.000 0.487 22 c N 0.949 119.559 118.600 0.017 0.000 2.652 22 c HA 0.285 4.855 4.570 0.000 0.000 0.412 22 c C 1.796 175.888 174.090 0.003 0.000 1.294 22 c CA -0.160 56.173 56.329 0.007 0.000 2.127 22 c CB 0.452 42.967 42.510 0.007 0.000 2.691 22 c HN 0.365 nan 8.230 nan 0.000 0.615 23 R N -0.116 120.383 120.500 -0.003 0.000 2.573 23 R HA 0.088 4.428 4.340 0.000 0.000 0.224 23 R C -0.005 176.296 176.300 0.000 0.000 0.904 23 R CA -0.237 55.863 56.100 -0.000 0.000 0.995 23 R CB 0.121 30.420 30.300 -0.001 0.000 1.430 23 R HN 0.727 nan 8.270 nan 0.000 0.631 24 E N 2.894 123.089 120.200 -0.007 0.000 2.493 24 E HA -0.017 4.333 4.350 0.000 0.000 0.255 24 E C -0.389 176.216 176.600 0.009 0.000 0.999 24 E CA 0.565 56.962 56.400 -0.006 0.000 0.934 24 E CB 0.537 30.224 29.700 -0.021 0.000 0.940 24 E HN 0.028 nan 8.360 nan 0.000 0.473 25 R N 2.938 123.448 120.500 0.017 0.000 2.457 25 R HA 0.392 4.732 4.340 0.000 0.000 0.284 25 R C 0.023 176.348 176.300 0.041 0.000 1.024 25 R CA -0.720 55.400 56.100 0.033 0.000 1.025 25 R CB 0.974 31.294 30.300 0.032 0.000 1.063 25 R HN 0.351 nan 8.270 nan 0.000 0.493 26 L N 0.969 122.231 121.223 0.064 0.000 2.399 26 L HA 0.268 4.608 4.340 0.000 0.000 0.266 26 L C 0.287 177.200 176.870 0.071 0.000 1.114 26 L CA -0.252 54.635 54.840 0.079 0.000 0.804 26 L CB 1.529 43.661 42.059 0.122 0.000 1.146 26 L HN 0.555 nan 8.230 nan 0.000 0.451 27 T N 2.731 117.325 114.554 0.065 0.000 2.738 27 T HA 0.303 4.653 4.350 0.000 0.000 0.298 27 T C -0.092 174.644 174.700 0.060 0.000 0.962 27 T CA -0.640 61.491 62.100 0.052 0.000 0.972 27 T CB 0.272 69.162 68.868 0.037 0.000 0.928 27 T HN 0.484 nan 8.240 nan 0.000 0.474 28 R N 3.523 124.054 120.500 0.052 0.000 2.528 28 R HA 0.552 4.892 4.340 0.000 0.000 0.271 28 R C -2.530 173.785 176.300 0.024 0.000 1.056 28 R CA -1.831 54.295 56.100 0.044 0.000 1.117 28 R CB -0.204 30.117 30.300 0.034 0.000 1.085 28 R HN 0.295 nan 8.270 nan 0.000 0.530 29 P HA 0.090 nan 4.420 nan 0.000 0.282 29 P C -0.232 177.094 177.300 0.043 0.000 1.274 29 P CA -0.421 62.689 63.100 0.016 0.000 0.770 29 P CB 1.125 32.827 31.700 0.003 0.000 0.867 30 V N 5.109 125.068 119.914 0.075 0.000 2.655 30 V HA 0.007 4.127 4.120 0.000 0.000 0.300 30 V C 2.241 178.393 176.094 0.097 0.000 1.044 30 V CA 0.219 62.589 62.300 0.117 0.000 1.095 30 V CB 0.488 32.425 31.823 0.190 0.000 0.952 30 V HN 0.677 nan 8.190 nan 0.000 0.485 31 R N 3.151 123.683 120.500 0.053 0.000 2.127 31 R HA 0.057 4.397 4.340 0.000 0.000 0.217 31 R C -0.172 176.038 176.300 -0.149 0.000 1.074 31 R CA 0.681 56.705 56.100 -0.126 0.000 0.991 31 R CB 0.193 30.267 30.300 -0.376 0.000 0.895 31 R HN 0.673 nan 8.270 nan 0.000 0.450 32 Y N -0.925 119.546 120.300 0.285 0.000 2.587 32 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 32 Y C -0.584 175.498 175.900 0.305 0.000 1.065 32 Y CA -1.195 57.106 58.100 0.335 0.000 1.126 32 Y CB 2.247 40.969 38.460 0.435 0.000 1.279 32 Y HN -0.362 nan 8.280 nan 0.000 0.489 33 V N 2.410 122.619 119.914 0.493 0.000 2.577 33 V HA 0.428 4.548 4.120 0.000 0.000 0.303 33 V C -1.074 175.199 176.094 0.298 0.000 1.042 33 V CA -0.867 61.638 62.300 0.341 0.000 0.872 33 V CB 1.744 33.739 31.823 0.287 0.000 0.998 33 V HN 0.512 nan 8.190 nan 0.000 0.423 34 V N 5.471 125.520 119.914 0.224 0.000 2.417 34 V HA 0.480 4.600 4.120 0.000 0.000 0.291 34 V C -0.121 176.046 176.094 0.122 0.000 1.024 34 V CA -0.657 61.736 62.300 0.155 0.000 0.861 34 V CB 1.913 33.833 31.823 0.160 0.000 0.985 34 V HN 0.601 nan 8.190 nan 0.000 0.436 35 V N 4.964 124.965 119.914 0.145 0.000 2.407 35 V HA 0.662 4.782 4.120 0.000 0.000 0.278 35 V C 0.346 176.534 176.094 0.156 0.000 1.037 35 V CA -0.046 62.349 62.300 0.158 0.000 0.900 35 V CB 1.585 33.494 31.823 0.143 0.000 0.983 35 V HN 1.060 nan 8.190 nan 0.000 0.459 36 S N 3.243 119.037 115.700 0.155 0.000 2.667 36 S HA 0.722 5.192 4.470 0.000 0.000 0.292 36 S C -0.775 173.992 174.600 0.279 0.000 1.126 36 S CA -0.909 57.418 58.200 0.212 0.000 0.881 36 S CB 1.878 65.185 63.200 0.178 0.000 1.132 36 S HN 0.965 nan 8.310 nan 0.000 0.492 37 H N -1.927 117.278 119.070 0.224 0.000 2.616 37 H HA 0.620 5.176 4.556 0.000 0.000 0.353 37 H C 0.858 176.284 175.328 0.164 0.000 1.170 37 H CA -0.493 55.702 56.048 0.245 0.000 1.212 37 H CB 1.625 31.602 29.762 0.359 0.000 1.653 37 H HN 0.715 nan 8.280 nan 0.000 0.537 38 T N -1.309 113.324 114.554 0.131 0.000 3.067 38 T HA 0.182 4.532 4.350 0.000 0.000 0.261 38 T C 1.494 176.136 174.700 -0.096 0.000 1.110 38 T CA 0.287 62.436 62.100 0.081 0.000 1.113 38 T CB -0.254 68.636 68.868 0.038 0.000 0.917 38 T HN 1.153 nan 8.240 nan 0.000 0.499 39 A N 0.127 122.636 122.820 -0.519 0.000 2.887 39 A HA 0.062 4.382 4.320 0.000 0.000 0.257 39 A C 0.904 178.304 177.584 -0.306 0.000 1.372 39 A CA 1.044 52.690 52.037 -0.651 0.000 0.879 39 A CB -2.130 16.645 19.000 -0.375 0.000 1.082 39 A HN 1.214 nan 8.150 nan 0.000 0.703 40 G N -1.193 107.469 108.800 -0.230 0.000 2.971 40 G HA2 0.624 4.584 3.960 0.000 0.000 0.235 40 G HA3 0.624 4.584 3.960 0.000 0.000 0.235 40 G C 0.123 174.925 174.900 -0.163 0.000 1.351 40 G CA 0.297 45.291 45.100 -0.177 0.000 1.039 40 G HN 0.884 nan 8.290 nan 0.000 0.563 41 S N 0.377 115.982 115.700 -0.158 0.000 2.572 41 S HA 0.261 4.731 4.470 0.000 0.000 0.279 41 S C 0.234 174.751 174.600 -0.139 0.000 1.341 41 S CA -0.445 57.642 58.200 -0.188 0.000 1.043 41 S CB 0.208 63.285 63.200 -0.204 0.000 0.887 41 S HN 0.681 nan 8.310 nan 0.000 0.516 42 H N -0.902 118.109 119.070 -0.098 0.000 2.530 42 H HA 0.765 5.321 4.556 0.000 0.000 0.342 42 H C -0.293 175.012 175.328 -0.038 0.000 1.312 42 H CA -1.066 54.953 56.048 -0.049 0.000 1.376 42 H CB 0.523 30.274 29.762 -0.017 0.000 1.692 42 H HN 0.771 nan 8.280 nan 0.000 0.622 43 c N -0.130 118.566 118.600 0.161 0.000 3.171 43 c HA 0.294 4.864 4.570 0.000 0.000 0.336 43 c C -0.412 173.756 174.090 0.130 0.000 1.198 43 c CA -0.640 55.731 56.329 0.071 0.000 1.319 43 c CB 1.544 44.040 42.510 -0.025 0.000 1.682 43 c HN 1.005 nan 8.230 nan 0.000 0.497 44 D N -0.025 120.438 120.400 0.105 0.000 2.620 44 D HA 0.300 4.940 4.640 0.000 0.000 0.260 44 D C 0.157 176.505 176.300 0.079 0.000 1.367 44 D CA 0.244 54.306 54.000 0.104 0.000 0.805 44 D CB 0.194 41.062 40.800 0.113 0.000 1.096 44 D HN 1.039 nan 8.370 nan 0.000 0.488 45 T N -4.376 110.220 114.554 0.070 0.000 2.900 45 T HA 0.487 4.837 4.350 0.000 0.000 0.303 45 T C -2.445 172.308 174.700 0.087 0.000 1.142 45 T CA -1.754 60.386 62.100 0.068 0.000 1.007 45 T CB 2.475 71.374 68.868 0.051 0.000 1.156 45 T HN -0.425 nan 8.240 nan 0.000 0.490 46 P HA -0.071 nan 4.420 nan 0.000 0.216 46 P C 1.721 179.101 177.300 0.134 0.000 1.153 46 P CA 1.880 65.071 63.100 0.152 0.000 0.858 46 P CB -0.201 31.568 31.700 0.115 0.000 0.789 47 A N -0.067 122.804 122.820 0.086 0.000 1.877 47 A HA -0.206 4.114 4.320 0.000 0.000 0.216 47 A C 2.379 179.985 177.584 0.037 0.000 1.186 47 A CA 2.526 54.602 52.037 0.066 0.000 0.620 47 A CB -1.629 17.400 19.000 0.048 0.000 0.822 47 A HN 0.349 nan 8.150 nan 0.000 0.443 48 S N -1.400 114.311 115.700 0.018 0.000 2.406 48 S HA -0.140 4.330 4.470 0.000 0.000 0.228 48 S C 1.887 176.445 174.600 -0.070 0.000 1.020 48 S CA 1.223 59.411 58.200 -0.019 0.000 0.965 48 S CB -1.087 62.103 63.200 -0.016 0.000 0.798 48 S HN 0.543 nan 8.310 nan 0.000 0.488 49 c N 1.884 120.439 118.600 -0.075 0.000 2.450 49 c HA 0.367 4.937 4.570 0.000 0.000 0.279 49 c C 3.270 177.073 174.090 -0.479 0.000 1.335 49 c CA 0.351 56.525 56.329 -0.258 0.000 1.749 49 c CB -1.538 40.866 42.510 -0.178 0.000 1.963 49 c HN 0.757 nan 8.230 nan 0.000 0.501 50 A N 0.109 122.825 122.820 -0.173 0.000 1.933 50 A HA -0.245 4.076 4.320 0.000 0.000 0.218 50 A C 2.074 179.620 177.584 -0.063 0.000 1.175 50 A CA 2.104 54.121 52.037 -0.033 0.000 0.628 50 A CB -0.626 18.510 19.000 0.227 0.000 0.814 50 A HN 0.572 nan 8.150 nan 0.000 0.444 51 Q N -0.679 119.089 119.800 -0.052 0.000 2.119 51 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 51 Q C 2.132 178.067 176.000 -0.109 0.000 0.972 51 Q CA 2.174 57.955 55.803 -0.036 0.000 0.847 51 Q CB -0.366 28.356 28.738 -0.026 0.000 0.903 51 Q HN 0.600 nan 8.270 nan 0.000 0.433 52 Q N -0.328 119.356 119.800 -0.193 0.000 2.084 52 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 52 Q C 1.854 177.668 176.000 -0.310 0.000 0.978 52 Q CA 1.958 57.626 55.803 -0.225 0.000 0.844 52 Q CB -0.734 27.863 28.738 -0.235 0.000 0.898 52 Q HN 0.452 nan 8.270 nan 0.000 0.426 53 A N 0.117 122.626 122.820 -0.518 0.000 1.908 53 A HA -0.271 4.049 4.320 0.000 0.000 0.218 53 A C 2.076 179.339 177.584 -0.536 0.000 1.181 53 A CA 1.802 53.356 52.037 -0.804 0.000 0.627 53 A CB -0.752 17.334 19.000 -1.523 0.000 0.818 53 A HN 0.573 nan 8.150 nan 0.000 0.445 54 Q N -0.474 119.238 119.800 -0.146 0.000 2.084 54 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 54 Q C 1.753 177.789 176.000 0.060 0.000 0.978 54 Q CA 1.790 57.709 55.803 0.194 0.000 0.844 54 Q CB -0.132 28.735 28.738 0.215 0.000 0.898 54 Q HN 0.669 nan 8.270 nan 0.000 0.426 55 N N -0.411 118.266 118.700 -0.037 0.000 2.142 55 N HA -0.128 4.612 4.740 0.000 0.000 0.186 55 N C 1.751 177.224 175.510 -0.062 0.000 1.023 55 N CA 1.301 54.327 53.050 -0.040 0.000 0.852 55 N CB -0.396 38.048 38.487 -0.071 0.000 0.998 55 N HN 0.077 nan 8.380 nan 0.000 0.424 56 V N 1.460 121.290 119.914 -0.139 0.000 2.295 56 V HA -0.223 3.897 4.120 0.000 0.000 0.246 56 V C 2.536 178.455 176.094 -0.292 0.000 1.049 56 V CA 1.655 63.823 62.300 -0.221 0.000 1.024 56 V CB -0.613 31.084 31.823 -0.211 0.000 0.648 56 V HN 0.400 nan 8.190 nan 0.000 0.447 57 Q N -0.294 119.434 119.800 -0.119 0.000 2.084 57 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 57 Q C 2.483 178.508 176.000 0.041 0.000 0.978 57 Q CA 2.085 57.906 55.803 0.030 0.000 0.844 57 Q CB -0.244 28.677 28.738 0.305 0.000 0.898 57 Q HN 0.600 nan 8.270 nan 0.000 0.426 58 S N -0.659 115.071 115.700 0.049 0.000 2.370 58 S HA -0.225 4.245 4.470 0.000 0.000 0.226 58 S C 1.766 176.368 174.600 0.003 0.000 1.033 58 S CA 1.395 59.618 58.200 0.039 0.000 1.011 58 S CB -0.527 62.701 63.200 0.047 0.000 0.852 58 S HN 0.638 nan 8.310 nan 0.000 0.457 59 Y N 1.467 121.705 120.300 -0.104 0.000 2.145 59 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 59 Y C 2.246 178.080 175.900 -0.110 0.000 1.145 59 Y CA 2.264 60.299 58.100 -0.109 0.000 1.148 59 Y CB -0.750 37.638 38.460 -0.120 0.000 0.981 59 Y HN 0.536 nan 8.280 nan 0.000 0.507 60 H N -2.117 116.839 119.070 -0.189 0.000 2.353 60 H HA -0.153 4.403 4.556 0.000 0.000 0.300 60 H C 2.178 177.283 175.328 -0.372 0.000 1.090 60 H CA 1.304 57.071 56.048 -0.468 0.000 1.327 60 H CB 0.004 29.646 29.762 -0.200 0.000 1.383 60 H HN 0.222 nan 8.280 nan 0.000 0.508 61 V N 0.861 120.768 119.914 -0.010 0.000 2.283 61 V HA -0.156 3.965 4.120 0.000 0.000 0.239 61 V C 2.263 178.311 176.094 -0.077 0.000 1.035 61 V CA 1.477 63.782 62.300 0.009 0.000 1.018 61 V CB -0.281 31.579 31.823 0.063 0.000 0.658 61 V HN 0.348 nan 8.190 nan 0.000 0.459 62 R N 0.409 120.849 120.500 -0.100 0.000 2.115 62 R HA -0.078 4.262 4.340 0.000 0.000 0.230 62 R C 1.890 178.069 176.300 -0.202 0.000 1.111 62 R CA 1.503 57.533 56.100 -0.116 0.000 0.976 62 R CB -0.295 29.954 30.300 -0.085 0.000 0.870 62 R HN 0.497 nan 8.270 nan 0.000 0.445 63 N N 0.148 118.626 118.700 -0.369 0.000 2.508 63 N HA 0.083 4.823 4.740 0.000 0.000 0.186 63 N C 1.686 176.915 175.510 -0.470 0.000 1.034 63 N CA 0.642 53.397 53.050 -0.493 0.000 0.885 63 N CB 0.083 38.019 38.487 -0.919 0.000 1.135 63 N HN 0.053 nan 8.380 nan 0.000 0.435 64 L N -0.165 120.693 121.223 -0.609 0.000 2.492 64 L HA 0.222 4.562 4.340 0.000 0.000 0.223 64 L C 0.874 177.547 176.870 -0.328 0.000 1.132 64 L CA 0.498 54.984 54.840 -0.590 0.000 0.850 64 L CB -0.420 40.928 42.059 -1.185 0.000 0.966 64 L HN 0.286 nan 8.230 nan 0.000 0.454 65 G N -1.022 107.650 108.800 -0.213 0.000 2.147 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 65 G C -0.174 174.847 174.900 0.201 0.000 1.005 65 G CA -0.332 44.767 45.100 -0.000 0.000 0.713 65 G HN 0.152 nan 8.290 nan 0.000 0.515 66 W N -0.647 120.635 121.300 -0.029 0.000 2.161 66 W HA 0.515 5.175 4.660 -0.000 0.000 0.344 66 W C 1.945 178.463 176.519 -0.002 0.000 1.262 66 W CA -1.010 56.321 57.345 -0.023 0.000 1.270 66 W CB -0.334 29.104 29.460 -0.036 0.000 1.126 66 W HN 0.542 nan 8.180 nan 0.000 0.598 67 c N -1.281 117.450 118.600 0.219 0.000 2.449 67 c HA 0.052 4.622 4.570 0.000 0.000 0.283 67 c C 0.302 174.470 174.090 0.130 0.000 1.453 67 c CA 0.671 57.073 56.329 0.121 0.000 1.779 67 c CB -1.423 41.121 42.510 0.055 0.000 1.779 67 c HN 0.603 nan 8.230 nan 0.000 0.546 68 D N -2.145 118.377 120.400 0.203 0.000 2.808 68 D HA 0.184 4.824 4.640 0.000 0.000 0.294 68 D C -0.975 175.516 176.300 0.318 0.000 1.278 68 D CA -0.326 53.795 54.000 0.202 0.000 0.756 68 D CB 1.149 42.027 40.800 0.131 0.000 1.271 68 D HN 0.087 nan 8.370 nan 0.000 0.425 69 V N 1.394 121.499 119.914 0.318 0.000 2.814 69 V HA 0.383 4.503 4.120 0.000 0.000 0.307 69 V C 1.595 177.922 176.094 0.388 0.000 1.089 69 V CA 1.583 64.126 62.300 0.404 0.000 1.212 69 V CB 0.966 32.970 31.823 0.303 0.000 0.912 69 V HN 0.713 nan 8.190 nan 0.000 0.497 70 G N 5.256 114.357 108.800 0.502 0.000 2.443 70 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 70 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 70 G C 0.391 175.268 174.900 -0.038 0.000 1.131 70 G CA 0.337 45.480 45.100 0.072 0.000 0.775 70 G HN 0.744 nan 8.290 nan 0.000 0.547 71 Y N 0.002 120.470 120.300 0.280 0.000 2.301 71 Y HA 0.233 4.783 4.550 0.000 0.000 0.328 71 Y C 1.469 177.342 175.900 -0.044 0.000 1.242 71 Y CA -0.590 57.562 58.100 0.087 0.000 1.323 71 Y CB 0.846 39.343 38.460 0.062 0.000 1.266 71 Y HN -0.063 nan 8.280 nan 0.000 0.527 72 N N 0.711 119.396 118.700 -0.025 0.000 2.250 72 N HA 0.037 4.777 4.740 0.000 0.000 0.181 72 N C -1.109 173.947 175.510 -0.756 0.000 1.017 72 N CA 0.992 53.826 53.050 -0.361 0.000 0.866 72 N CB 0.142 38.442 38.487 -0.311 0.000 0.985 72 N HN 0.374 nan 8.380 nan 0.000 0.429 73 F N -0.741 119.149 119.950 -0.100 0.000 2.613 73 F HA 0.495 5.022 4.527 -0.000 0.000 0.310 73 F C -1.062 174.676 175.800 -0.103 0.000 1.085 73 F CA -1.130 56.796 58.000 -0.122 0.000 0.945 73 F CB 1.397 40.237 39.000 -0.267 0.000 1.298 73 F HN -0.323 nan 8.300 nan 0.000 0.455 74 L N 3.606 124.888 121.223 0.099 0.000 2.342 74 L HA 0.630 4.970 4.340 0.000 0.000 0.271 74 L C -0.844 175.998 176.870 -0.047 0.000 1.008 74 L CA -0.609 54.202 54.840 -0.048 0.000 0.818 74 L CB 1.668 43.669 42.059 -0.097 0.000 1.296 74 L HN 0.310 nan 8.230 nan 0.000 0.427 75 I N 1.255 121.705 120.570 -0.200 0.000 2.389 75 I HA 0.530 4.700 4.170 0.000 0.000 0.288 75 I C 0.460 176.540 176.117 -0.062 0.000 0.999 75 I CA -0.291 60.868 61.300 -0.236 0.000 1.129 75 I CB 1.274 38.817 38.000 -0.763 0.000 1.288 75 I HN 0.648 nan 8.210 nan 0.000 0.444 76 G N 3.812 112.665 108.800 0.087 0.000 2.437 76 G HA2 0.375 4.335 3.960 0.000 0.000 0.319 76 G HA3 0.375 4.335 3.960 0.000 0.000 0.319 76 G C 0.330 175.314 174.900 0.140 0.000 1.158 76 G CA -0.343 44.826 45.100 0.115 0.000 0.899 76 G HN 0.708 nan 8.290 nan 0.000 0.502 77 E N 0.045 120.340 120.200 0.159 0.000 2.516 77 E HA -0.090 4.260 4.350 0.000 0.000 0.199 77 E C 1.020 177.690 176.600 0.117 0.000 1.069 77 E CA 0.555 57.046 56.400 0.152 0.000 0.876 77 E CB 0.297 30.095 29.700 0.163 0.000 0.843 77 E HN 0.650 nan 8.360 nan 0.000 0.530 78 D N -0.349 120.123 120.400 0.120 0.000 2.363 78 D HA -0.032 4.608 4.640 0.000 0.000 0.226 78 D C 1.293 177.644 176.300 0.085 0.000 1.020 78 D CA 0.726 54.788 54.000 0.105 0.000 0.892 78 D CB -0.119 40.757 40.800 0.128 0.000 0.900 78 D HN 0.152 nan 8.370 nan 0.000 0.531 79 G N -0.091 108.759 108.800 0.083 0.000 2.143 79 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 79 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 79 G C -0.081 174.829 174.900 0.017 0.000 0.991 79 G CA 0.412 45.541 45.100 0.049 0.000 0.689 79 G HN 0.423 nan 8.290 nan 0.000 0.522 80 L N -0.331 120.911 121.223 0.032 0.000 2.333 80 L HA 0.748 5.088 4.340 0.000 0.000 0.269 80 L C 0.340 177.148 176.870 -0.105 0.000 1.010 80 L CA -1.464 53.333 54.840 -0.071 0.000 0.818 80 L CB 2.176 44.147 42.059 -0.146 0.000 1.306 80 L HN -0.094 nan 8.230 nan 0.000 0.430 81 V N 1.337 121.121 119.914 -0.215 0.000 2.427 81 V HA 0.302 4.422 4.120 0.000 0.000 0.286 81 V C -0.879 175.033 176.094 -0.304 0.000 1.034 81 V CA -0.486 61.714 62.300 -0.166 0.000 0.893 81 V CB 1.230 32.947 31.823 -0.176 0.000 0.982 81 V HN 0.365 nan 8.190 nan 0.000 0.452 82 Y N 2.245 122.540 120.300 -0.009 0.000 2.326 82 Y HA 0.326 4.876 4.550 0.000 0.000 0.337 82 Y C 0.658 176.685 175.900 0.213 0.000 1.023 82 Y CA -0.624 57.490 58.100 0.023 0.000 1.143 82 Y CB 0.970 39.235 38.460 -0.324 0.000 1.183 82 Y HN 0.663 nan 8.280 nan 0.000 0.485 83 E N 2.478 122.963 120.200 0.475 0.000 2.351 83 E HA 0.280 4.630 4.350 0.000 0.000 0.266 83 E C 0.217 177.056 176.600 0.398 0.000 1.031 83 E CA 0.101 56.720 56.400 0.366 0.000 0.911 83 E CB 0.475 30.339 29.700 0.273 0.000 0.986 83 E HN 0.943 nan 8.360 nan 0.000 0.446 84 G N 4.135 112.943 108.800 0.014 0.000 3.374 84 G HA2 0.032 3.992 3.960 0.000 0.000 0.200 84 G HA3 0.032 3.992 3.960 0.000 0.000 0.200 84 G C 0.702 175.571 174.900 -0.051 0.000 1.801 84 G CA -0.371 44.798 45.100 0.114 0.000 0.842 84 G HN 0.563 nan 8.290 nan 0.000 0.688 85 R N 0.348 120.771 120.500 -0.129 0.000 2.235 85 R HA 0.210 4.550 4.340 0.000 0.000 0.213 85 R C 1.369 177.518 176.300 -0.252 0.000 1.059 85 R CA 0.694 56.721 56.100 -0.122 0.000 0.997 85 R CB -0.390 29.878 30.300 -0.055 0.000 0.884 85 R HN 0.797 nan 8.270 nan 0.000 0.462 86 G N -0.084 108.342 108.800 -0.624 0.000 2.660 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 86 G C 0.013 174.639 174.900 -0.457 0.000 1.345 86 G CA -0.127 44.530 45.100 -0.738 0.000 0.877 86 G HN 0.388 nan 8.290 nan 0.000 0.549 87 W N 0.096 121.433 121.300 0.063 0.000 2.518 87 W HA 0.123 4.783 4.660 -0.000 0.000 0.273 87 W C 2.364 178.932 176.519 0.081 0.000 1.247 87 W CA 0.701 58.141 57.345 0.158 0.000 1.288 87 W CB 0.047 29.620 29.460 0.187 0.000 1.107 87 W HN 0.449 nan 8.180 nan 0.000 0.586 88 N N -0.424 118.430 118.700 0.256 0.000 2.254 88 N HA 0.074 4.814 4.740 0.000 0.000 0.190 88 N C 0.095 175.665 175.510 0.099 0.000 1.107 88 N CA 0.589 53.738 53.050 0.166 0.000 0.869 88 N CB 0.664 39.231 38.487 0.134 0.000 0.983 88 N HN -0.059 nan 8.380 nan 0.000 0.487 89 I N 1.558 122.167 120.570 0.066 0.000 2.377 89 I HA 0.175 4.345 4.170 0.000 0.000 0.293 89 I C 0.697 176.839 176.117 0.042 0.000 0.987 89 I CA -1.032 60.290 61.300 0.037 0.000 1.185 89 I CB 1.670 39.676 38.000 0.010 0.000 1.341 89 I HN -0.127 nan 8.210 nan 0.000 0.455 90 K N 4.063 124.485 120.400 0.037 0.000 2.484 90 K HA 0.270 4.590 4.320 0.000 0.000 0.280 90 K C 0.379 176.991 176.600 0.020 0.000 1.013 90 K CA 0.058 56.368 56.287 0.037 0.000 1.029 90 K CB 0.585 33.087 32.500 0.003 0.000 0.902 90 K HN 0.865 nan 8.250 nan 0.000 0.481 91 G N 1.751 110.599 108.800 0.081 0.000 2.535 91 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 91 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 91 G C -1.135 173.687 174.900 -0.130 0.000 1.237 91 G CA -0.615 44.547 45.100 0.104 0.000 0.986 91 G HN 0.729 nan 8.290 nan 0.000 0.494 92 A N -0.244 122.456 122.820 -0.200 0.000 2.763 92 A HA 0.635 4.955 4.320 0.000 0.000 0.325 92 A C -0.086 177.267 177.584 -0.385 0.000 1.209 92 A CA -0.316 51.415 52.037 -0.511 0.000 0.764 92 A CB -0.014 18.415 19.000 -0.952 0.000 1.120 92 A HN 1.104 nan 8.150 nan 0.000 0.463 93 H N -1.975 117.001 119.070 -0.158 0.000 3.935 93 H HA 0.499 5.055 4.556 0.000 0.000 0.261 93 H C 0.500 175.782 175.328 -0.077 0.000 1.102 93 H CA 0.671 56.688 56.048 -0.051 0.000 1.176 93 H CB 0.372 30.195 29.762 0.102 0.000 1.434 93 H HN 0.557 nan 8.280 nan 0.000 0.778 94 A N 0.844 123.473 122.820 -0.319 0.000 2.624 94 A HA 0.714 5.034 4.320 0.000 0.000 0.287 94 A C 1.071 178.711 177.584 0.093 0.000 1.087 94 A CA 0.215 52.243 52.037 -0.013 0.000 0.964 94 A CB -0.231 18.827 19.000 0.096 0.000 1.231 94 A HN 1.125 nan 8.150 nan 0.000 0.551 95 G N 0.373 109.172 108.800 -0.001 0.000 2.746 95 G HA2 -0.091 3.869 3.960 0.000 0.000 0.685 95 G HA3 -0.091 3.869 3.960 0.000 0.000 0.685 95 G C -1.472 173.423 174.900 -0.008 0.000 1.350 95 G CA -0.234 44.886 45.100 0.033 0.000 0.837 95 G HN 0.116 nan 8.290 nan 0.000 0.564 96 P HA -0.086 nan 4.420 nan 0.000 0.219 96 P C 1.581 178.835 177.300 -0.076 0.000 1.146 96 P CA 2.170 65.236 63.100 -0.057 0.000 0.808 96 P CB -0.027 31.644 31.700 -0.048 0.000 0.779 97 T N -2.034 112.480 114.554 -0.066 0.000 2.937 97 T HA -0.048 4.302 4.350 0.000 0.000 0.260 97 T C 1.360 175.781 174.700 -0.465 0.000 1.051 97 T CA 1.102 63.043 62.100 -0.265 0.000 1.141 97 T CB -0.570 68.112 68.868 -0.311 0.000 0.879 97 T HN 0.198 nan 8.240 nan 0.000 0.459 98 W N 1.514 122.777 121.300 -0.063 0.000 2.704 98 W HA 0.267 4.927 4.660 0.000 0.000 0.266 98 W C 2.099 178.589 176.519 -0.049 0.000 1.266 98 W CA -0.554 56.759 57.345 -0.054 0.000 1.377 98 W CB -0.319 29.112 29.460 -0.048 0.000 1.082 98 W HN 0.088 nan 8.180 nan 0.000 0.608 99 N N 0.700 119.411 118.700 0.019 0.000 2.137 99 N HA -0.146 4.594 4.740 0.000 0.000 0.190 99 N C -1.107 174.408 175.510 0.010 0.000 1.017 99 N CA 1.396 54.383 53.050 -0.105 0.000 0.859 99 N CB -1.851 36.502 38.487 -0.222 0.000 1.002 99 N HN 0.083 nan 8.380 nan 0.000 0.428 100 P HA -0.055 nan 4.420 nan 0.000 0.216 100 P C 1.400 178.740 177.300 0.067 0.000 1.153 100 P CA 1.076 64.179 63.100 0.005 0.000 0.848 100 P CB -0.037 31.635 31.700 -0.046 0.000 0.787 101 I N -5.135 115.493 120.570 0.097 0.000 3.941 101 I HA 0.299 4.469 4.170 0.000 0.000 0.335 101 I C 0.209 176.543 176.117 0.361 0.000 1.402 101 I CA -0.324 61.091 61.300 0.191 0.000 1.112 101 I CB 0.017 38.104 38.000 0.144 0.000 1.043 101 I HN -0.153 nan 8.210 nan 0.000 0.395 102 S N 0.493 116.412 115.700 0.364 0.000 2.685 102 S HA 0.672 5.142 4.470 0.000 0.000 0.282 102 S C -0.888 173.942 174.600 0.383 0.000 1.159 102 S CA -0.801 57.666 58.200 0.445 0.000 0.833 102 S CB 2.478 66.013 63.200 0.558 0.000 1.151 102 S HN 0.075 nan 8.310 nan 0.000 0.485 103 I N 1.744 122.513 120.570 0.332 0.000 2.355 103 I HA 0.458 4.628 4.170 0.000 0.000 0.288 103 I C 0.673 176.819 176.117 0.048 0.000 0.999 103 I CA -0.208 61.228 61.300 0.227 0.000 1.163 103 I CB 0.784 38.961 38.000 0.294 0.000 1.316 103 I HN 1.005 nan 8.210 nan 0.000 0.454 104 G N 7.818 116.412 108.800 -0.344 0.000 2.319 104 G HA2 0.620 4.580 3.960 0.000 0.000 0.308 104 G HA3 0.620 4.580 3.960 0.000 0.000 0.308 104 G C -0.334 174.410 174.900 -0.260 0.000 1.117 104 G CA -0.385 44.248 45.100 -0.778 0.000 0.903 104 G HN 0.630 nan 8.290 nan 0.000 0.436 105 I N 0.063 120.569 120.570 -0.106 0.000 2.474 105 I HA 0.815 4.985 4.170 0.000 0.000 0.294 105 I C -0.497 175.538 176.117 -0.137 0.000 1.005 105 I CA -0.825 60.433 61.300 -0.070 0.000 1.113 105 I CB 2.611 40.593 38.000 -0.030 0.000 1.289 105 I HN 0.311 nan 8.210 nan 0.000 0.436 106 S N 5.294 120.821 115.700 -0.289 0.000 2.594 106 S HA 0.611 5.081 4.470 0.000 0.000 0.296 106 S C -0.942 173.532 174.600 -0.210 0.000 1.124 106 S CA -0.465 57.518 58.200 -0.362 0.000 1.011 106 S CB 0.693 63.175 63.200 -1.196 0.000 1.016 106 S HN 0.461 nan 8.310 nan 0.000 0.485 107 F N 4.152 124.077 119.950 -0.041 0.000 2.467 107 F HA 0.350 4.877 4.527 0.000 0.000 0.362 107 F C 1.012 176.921 175.800 0.180 0.000 1.090 107 F CA -0.247 57.791 58.000 0.062 0.000 1.202 107 F CB 0.671 39.659 39.000 -0.020 0.000 1.113 107 F HN 0.379 nan 8.300 nan 0.000 0.541 108 M N 4.349 124.092 119.600 0.237 0.000 2.455 108 M HA 0.419 4.899 4.480 0.000 0.000 0.331 108 M C 0.536 176.972 176.300 0.227 0.000 1.481 108 M CA 0.211 55.594 55.300 0.139 0.000 1.362 108 M CB -0.421 32.169 32.600 -0.016 0.000 1.564 108 M HN 0.850 nan 8.290 nan 0.000 0.458 109 G N 2.154 111.011 108.800 0.097 0.000 2.343 109 G HA2 -0.014 3.946 3.960 0.000 0.000 0.289 109 G HA3 -0.014 3.946 3.960 0.000 0.000 0.289 109 G C -2.076 172.517 174.900 -0.512 0.000 1.295 109 G CA -0.884 44.107 45.100 -0.181 0.000 0.869 109 G HN 0.536 nan 8.290 nan 0.000 0.522 110 N N -0.335 117.944 118.700 -0.702 0.000 2.443 110 N HA 0.468 5.208 4.740 0.000 0.000 0.269 110 N C -1.021 174.133 175.510 -0.593 0.000 0.985 110 N CA -0.562 52.152 53.050 -0.559 0.000 0.921 110 N CB 1.238 39.533 38.487 -0.320 0.000 1.195 110 N HN 0.471 nan 8.380 nan 0.000 0.492 111 Y N 2.939 123.442 120.300 0.339 0.000 2.756 111 Y HA 0.237 4.787 4.550 0.000 0.000 0.300 111 Y C 1.685 177.624 175.900 0.065 0.000 1.113 111 Y CA -0.455 57.722 58.100 0.128 0.000 1.291 111 Y CB 0.417 38.900 38.460 0.038 0.000 1.175 111 Y HN 0.416 nan 8.280 nan 0.000 0.534 112 M N -0.088 119.585 119.600 0.121 0.000 2.156 112 M HA -0.099 4.381 4.480 0.000 0.000 0.264 112 M C 0.328 176.650 176.300 0.036 0.000 1.067 112 M CA 1.647 56.987 55.300 0.067 0.000 1.131 112 M CB -0.629 32.004 32.600 0.056 0.000 1.368 112 M HN 0.385 nan 8.290 nan 0.000 0.416 113 N N 0.156 118.869 118.700 0.022 0.000 2.365 113 N HA 0.168 4.908 4.740 0.000 0.000 0.257 113 N C -0.599 174.919 175.510 0.014 0.000 1.287 113 N CA -0.231 52.826 53.050 0.011 0.000 0.882 113 N CB 0.846 39.332 38.487 -0.002 0.000 1.250 113 N HN 0.254 nan 8.380 nan 0.000 0.507 114 R N -1.283 119.244 120.500 0.044 0.000 2.664 114 R HA 0.527 4.868 4.340 0.000 0.000 0.266 114 R C -1.448 174.969 176.300 0.195 0.000 1.046 114 R CA -0.945 55.193 56.100 0.065 0.000 0.885 114 R CB 0.691 30.993 30.300 0.004 0.000 1.254 114 R HN -0.113 nan 8.270 nan 0.000 0.465 115 V N -1.740 118.251 119.914 0.130 0.000 2.966 115 V HA 0.693 4.813 4.120 0.000 0.000 0.317 115 V C -2.527 173.590 176.094 0.039 0.000 1.070 115 V CA -2.635 59.706 62.300 0.068 0.000 1.008 115 V CB 1.206 33.007 31.823 -0.037 0.000 1.070 115 V HN 0.668 nan 8.190 nan 0.000 0.457 116 P HA 0.388 nan 4.420 nan 0.000 0.278 116 P C -2.668 174.606 177.300 -0.044 0.000 1.238 116 P CA -1.293 61.680 63.100 -0.211 0.000 0.794 116 P CB -0.016 31.384 31.700 -0.499 0.000 0.955 117 P HA 0.096 nan 4.420 nan 0.000 0.271 117 P C -2.059 175.266 177.300 0.042 0.000 1.233 117 P CA -1.415 61.705 63.100 0.033 0.000 0.789 117 P CB -0.480 31.249 31.700 0.047 0.000 0.951 118 P HA -0.189 nan 4.420 nan 0.000 0.216 118 P C 1.613 178.943 177.300 0.049 0.000 1.153 118 P CA 1.923 65.046 63.100 0.039 0.000 0.858 118 P CB -0.244 31.471 31.700 0.025 0.000 0.789 119 R N -0.425 120.103 120.500 0.046 0.000 2.152 119 R HA -0.027 4.313 4.340 0.000 0.000 0.232 119 R C 2.024 178.363 176.300 0.064 0.000 1.117 119 R CA 1.642 57.768 56.100 0.044 0.000 0.981 119 R CB -1.368 28.956 30.300 0.039 0.000 0.870 119 R HN 0.068 nan 8.270 nan 0.000 0.451 120 A N 1.902 124.786 122.820 0.107 0.000 1.897 120 A HA 0.043 4.363 4.320 0.000 0.000 0.215 120 A C 2.285 180.027 177.584 0.263 0.000 1.181 120 A CA 0.778 52.919 52.037 0.172 0.000 0.620 120 A CB -0.341 18.812 19.000 0.256 0.000 0.821 120 A HN 0.262 nan 8.150 nan 0.000 0.443 121 L N -0.945 120.431 121.223 0.256 0.000 2.093 121 L HA -0.155 4.185 4.340 0.000 0.000 0.208 121 L C 2.837 179.771 176.870 0.107 0.000 1.085 121 L CA 1.190 56.201 54.840 0.286 0.000 0.755 121 L CB -0.461 41.721 42.059 0.205 0.000 0.904 121 L HN 0.333 nan 8.230 nan 0.000 0.435 122 R N -0.029 120.496 120.500 0.042 0.000 2.081 122 R HA -0.127 4.213 4.340 0.000 0.000 0.235 122 R C 2.443 178.718 176.300 -0.042 0.000 1.131 122 R CA 1.318 57.403 56.100 -0.024 0.000 0.960 122 R CB -0.492 29.799 30.300 -0.015 0.000 0.856 122 R HN 0.353 nan 8.270 nan 0.000 0.436 123 A N 1.331 124.139 122.820 -0.021 0.000 1.908 123 A HA -0.143 4.177 4.320 0.000 0.000 0.218 123 A C 2.377 179.901 177.584 -0.100 0.000 1.181 123 A CA 1.764 53.764 52.037 -0.061 0.000 0.627 123 A CB -0.574 18.391 19.000 -0.060 0.000 0.818 123 A HN 0.405 nan 8.150 nan 0.000 0.445 124 A N -1.029 121.750 122.820 -0.069 0.000 1.877 124 A HA -0.185 4.135 4.320 0.000 0.000 0.216 124 A C 2.139 179.649 177.584 -0.124 0.000 1.186 124 A CA 1.656 53.651 52.037 -0.070 0.000 0.620 124 A CB -0.483 18.629 19.000 0.187 0.000 0.822 124 A HN 0.517 nan 8.150 nan 0.000 0.443 125 Q N -0.204 119.479 119.800 -0.195 0.000 2.084 125 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 125 Q C 1.996 177.906 176.000 -0.149 0.000 0.978 125 Q CA 1.566 57.220 55.803 -0.249 0.000 0.844 125 Q CB -0.697 27.859 28.738 -0.302 0.000 0.898 125 Q HN 0.758 nan 8.270 nan 0.000 0.426 126 N N 1.311 119.940 118.700 -0.118 0.000 2.104 126 N HA -0.172 4.568 4.740 0.000 0.000 0.190 126 N C 1.749 177.207 175.510 -0.087 0.000 1.024 126 N CA 0.974 53.970 53.050 -0.090 0.000 0.853 126 N CB -0.311 38.130 38.487 -0.078 0.000 1.008 126 N HN 0.204 nan 8.380 nan 0.000 0.424 127 L N 0.649 121.804 121.223 -0.112 0.000 2.017 127 L HA 0.002 4.342 4.340 0.000 0.000 0.208 127 L C 2.229 179.097 176.870 -0.004 0.000 1.073 127 L CA 1.419 56.192 54.840 -0.112 0.000 0.745 127 L CB -0.623 41.271 42.059 -0.275 0.000 0.894 127 L HN 0.226 nan 8.230 nan 0.000 0.432 128 L N -0.655 120.520 121.223 -0.080 0.000 2.056 128 L HA -0.127 4.214 4.340 0.000 0.000 0.207 128 L C 2.699 179.450 176.870 -0.199 0.000 1.078 128 L CA 1.058 55.797 54.840 -0.170 0.000 0.749 128 L CB -1.106 40.771 42.059 -0.302 0.000 0.901 128 L HN 0.378 nan 8.230 nan 0.000 0.433 129 A N -0.657 122.095 122.820 -0.115 0.000 1.978 129 A HA -0.281 4.040 4.320 0.000 0.000 0.220 129 A C 2.505 180.020 177.584 -0.116 0.000 1.170 129 A CA 1.850 53.839 52.037 -0.080 0.000 0.636 129 A CB -1.188 17.778 19.000 -0.057 0.000 0.810 129 A HN 0.598 nan 8.150 nan 0.000 0.448 130 c N -0.598 117.935 118.600 -0.110 0.000 2.446 130 c HA 0.075 4.645 4.570 0.000 0.000 0.277 130 c C 2.923 176.805 174.090 -0.347 0.000 1.275 130 c CA 1.108 57.357 56.329 -0.132 0.000 1.727 130 c CB -1.573 40.928 42.510 -0.014 0.000 2.010 130 c HN 0.603 nan 8.230 nan 0.000 0.486 131 G N 0.168 108.659 108.800 -0.514 0.000 2.440 131 G HA2 -0.151 3.810 3.960 0.000 0.000 0.218 131 G HA3 -0.151 3.810 3.960 0.000 0.000 0.218 131 G C 1.727 176.237 174.900 -0.650 0.000 1.154 131 G CA 1.383 45.772 45.100 -1.184 0.000 0.767 131 G HN 0.464 nan 8.290 nan 0.000 0.552 132 V N 1.513 121.215 119.914 -0.353 0.000 2.270 132 V HA -0.113 4.008 4.120 0.000 0.000 0.245 132 V C 3.341 179.333 176.094 -0.170 0.000 1.043 132 V CA 2.011 64.204 62.300 -0.177 0.000 1.014 132 V CB -0.901 30.903 31.823 -0.031 0.000 0.645 132 V HN 0.467 nan 8.190 nan 0.000 0.447 133 A N -0.754 121.967 122.820 -0.166 0.000 1.978 133 A HA -0.191 4.129 4.320 0.000 0.000 0.220 133 A C 2.210 179.699 177.584 -0.159 0.000 1.170 133 A CA 1.824 53.783 52.037 -0.130 0.000 0.636 133 A CB -0.525 18.410 19.000 -0.108 0.000 0.810 133 A HN 0.515 nan 8.150 nan 0.000 0.448 134 L N -2.004 119.065 121.223 -0.257 0.000 2.313 134 L HA 0.118 4.458 4.340 0.000 0.000 0.214 134 L C 1.833 178.569 176.870 -0.222 0.000 1.119 134 L CA 0.831 55.508 54.840 -0.271 0.000 0.809 134 L CB -0.028 41.750 42.059 -0.468 0.000 0.933 134 L HN 0.613 nan 8.230 nan 0.000 0.449 135 G N -1.457 107.211 108.800 -0.220 0.000 2.157 135 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 135 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 135 G C 0.942 175.749 174.900 -0.154 0.000 0.982 135 G CA 0.463 45.478 45.100 -0.143 0.000 0.650 135 G HN 0.425 nan 8.290 nan 0.000 0.527 136 A N -0.692 121.956 122.820 -0.287 0.000 1.930 136 A HA 0.621 4.941 4.320 0.000 0.000 0.215 136 A C 1.197 178.709 177.584 -0.119 0.000 1.176 136 A CA 1.247 53.145 52.037 -0.233 0.000 0.632 136 A CB 0.052 18.726 19.000 -0.542 0.000 0.819 136 A HN 0.747 nan 8.150 nan 0.000 0.445 137 L N 0.265 121.369 121.223 -0.198 0.000 2.342 137 L HA 0.402 4.743 4.340 0.000 0.000 0.271 137 L C 0.205 177.073 176.870 -0.004 0.000 1.008 137 L CA -1.145 53.655 54.840 -0.067 0.000 0.818 137 L CB 1.758 43.712 42.059 -0.175 0.000 1.296 137 L HN 0.452 nan 8.230 nan 0.000 0.427 138 R N 0.210 120.755 120.500 0.076 0.000 2.594 138 R HA 0.181 4.521 4.340 0.000 0.000 0.272 138 R C 1.036 177.431 176.300 0.159 0.000 1.074 138 R CA 0.080 56.227 56.100 0.078 0.000 1.105 138 R CB 0.699 31.031 30.300 0.054 0.000 1.008 138 R HN 0.764 nan 8.270 nan 0.000 0.472 139 S N 1.722 117.485 115.700 0.104 0.000 2.372 139 S HA -0.275 4.195 4.470 0.000 0.000 0.227 139 S C 1.025 175.724 174.600 0.165 0.000 1.044 139 S CA 1.447 59.723 58.200 0.126 0.000 1.050 139 S CB -0.710 62.527 63.200 0.062 0.000 0.901 139 S HN 0.910 nan 8.310 nan 0.000 0.447 140 N N 1.630 120.388 118.700 0.097 0.000 2.758 140 N HA 0.088 4.828 4.740 0.000 0.000 0.293 140 N C -0.185 175.353 175.510 0.047 0.000 1.273 140 N CA -0.720 52.351 53.050 0.036 0.000 1.022 140 N CB -1.003 37.472 38.487 -0.021 0.000 1.334 140 N HN 0.717 nan 8.380 nan 0.000 0.519 141 Y N -0.393 120.012 120.300 0.176 0.000 2.550 141 Y HA 0.328 4.878 4.550 0.000 0.000 0.343 141 Y C -0.067 175.966 175.900 0.222 0.000 1.245 141 Y CA -0.844 57.323 58.100 0.112 0.000 1.462 141 Y CB 0.417 38.915 38.460 0.065 0.000 1.340 141 Y HN 0.045 nan 8.280 nan 0.000 0.604 142 E N 1.902 122.269 120.200 0.278 0.000 2.171 142 E HA 0.513 4.863 4.350 0.000 0.000 0.271 142 E C -1.350 175.521 176.600 0.452 0.000 0.916 142 E CA -1.059 55.508 56.400 0.278 0.000 0.774 142 E CB 2.250 32.082 29.700 0.220 0.000 1.128 142 E HN 0.538 nan 8.360 nan 0.000 0.403 143 V N 4.176 124.319 119.914 0.382 0.000 2.439 143 V HA 0.308 4.428 4.120 0.000 0.000 0.282 143 V C 0.063 176.229 176.094 0.119 0.000 1.039 143 V CA -0.470 62.063 62.300 0.388 0.000 0.913 143 V CB 1.163 33.329 31.823 0.572 0.000 0.983 143 V HN 0.539 nan 8.190 nan 0.000 0.460 144 K N 2.470 122.942 120.400 0.120 0.000 2.385 144 K HA 0.599 4.919 4.320 0.000 0.000 0.248 144 K C 0.035 176.718 176.600 0.139 0.000 0.955 144 K CA -0.535 55.739 56.287 -0.023 0.000 0.816 144 K CB 2.542 34.912 32.500 -0.217 0.000 1.250 144 K HN 0.821 nan 8.250 nan 0.000 0.434 145 G N -0.198 108.760 108.800 0.263 0.000 2.420 145 G HA2 0.082 4.042 3.960 0.000 0.000 0.284 145 G HA3 0.082 4.042 3.960 0.000 0.000 0.284 145 G C 0.698 175.704 174.900 0.176 0.000 1.177 145 G CA -0.138 45.144 45.100 0.303 0.000 0.841 145 G HN 0.865 nan 8.290 nan 0.000 0.527 146 H N 1.477 120.573 119.070 0.043 0.000 2.357 146 H HA -0.222 4.334 4.556 0.000 0.000 0.296 146 H C 2.577 177.861 175.328 -0.073 0.000 1.108 146 H CA 1.834 57.884 56.048 0.003 0.000 1.273 146 H CB 0.310 30.107 29.762 0.059 0.000 1.367 146 H HN 0.616 nan 8.280 nan 0.000 0.498 147 R N 0.244 120.709 120.500 -0.059 0.000 2.237 147 R HA -0.069 4.271 4.340 0.000 0.000 0.219 147 R C 0.917 177.119 176.300 -0.163 0.000 1.080 147 R CA 1.487 57.452 56.100 -0.224 0.000 0.995 147 R CB 0.043 30.104 30.300 -0.399 0.000 0.875 147 R HN 0.361 nan 8.270 nan 0.000 0.462 148 D N 1.122 121.476 120.400 -0.077 0.000 2.347 148 D HA -0.057 4.583 4.640 0.000 0.000 0.215 148 D C 1.639 177.814 176.300 -0.207 0.000 0.976 148 D CA 1.280 55.230 54.000 -0.084 0.000 0.884 148 D CB 0.764 41.551 40.800 -0.023 0.000 0.915 148 D HN 0.380 nan 8.370 nan 0.000 0.526 149 V N -3.644 116.114 119.914 -0.260 0.000 3.502 149 V HA 0.308 4.428 4.120 0.000 0.000 0.288 149 V C 0.253 176.283 176.094 -0.107 0.000 1.461 149 V CA -0.196 61.866 62.300 -0.397 0.000 1.029 149 V CB 0.650 31.801 31.823 -1.120 0.000 0.843 149 V HN -0.159 nan 8.190 nan 0.000 0.438 150 Q N 1.308 121.077 119.800 -0.053 0.000 2.418 150 Q HA 0.430 4.770 4.340 0.000 0.000 0.282 150 Q C -3.062 172.878 176.000 -0.100 0.000 1.044 150 Q CA -1.826 53.967 55.803 -0.017 0.000 0.813 150 Q CB 3.238 32.009 28.738 0.056 0.000 1.428 150 Q HN 0.130 nan 8.270 nan 0.000 0.402 151 P HA 0.042 nan 4.420 nan 0.000 0.271 151 P C -0.728 176.493 177.300 -0.131 0.000 1.380 151 P CA 0.404 63.451 63.100 -0.088 0.000 0.992 151 P CB 0.449 32.122 31.700 -0.044 0.000 1.230 152 T N 2.334 116.771 114.554 -0.195 0.000 2.786 152 T HA 0.263 4.613 4.350 0.000 0.000 0.316 152 T C 0.393 174.959 174.700 -0.222 0.000 1.503 152 T CA -0.461 61.505 62.100 -0.224 0.000 1.019 152 T CB 0.911 69.528 68.868 -0.419 0.000 1.415 152 T HN -0.089 nan 8.240 nan 0.000 0.496 153 L N 2.136 123.261 121.223 -0.163 0.000 2.375 153 L HA 0.382 4.722 4.340 0.000 0.000 0.215 153 L C 1.566 178.289 176.870 -0.245 0.000 1.108 153 L CA 0.904 55.643 54.840 -0.168 0.000 0.830 153 L CB -0.234 41.781 42.059 -0.073 0.000 0.959 153 L HN 0.672 nan 8.230 nan 0.000 0.457 154 S N 1.266 116.829 115.700 -0.228 0.000 2.558 154 S HA 0.047 4.517 4.470 0.000 0.000 0.288 154 S C -1.718 172.756 174.600 -0.211 0.000 1.318 154 S CA -0.788 57.228 58.200 -0.307 0.000 1.056 154 S CB 0.436 63.704 63.200 0.113 0.000 0.853 154 S HN 0.098 nan 8.310 nan 0.000 0.505 155 P HA 0.241 nan 4.420 nan 0.000 0.253 155 P C 0.316 177.299 177.300 -0.527 0.000 1.508 155 P CA 0.269 63.184 63.100 -0.309 0.000 0.883 155 P CB -0.889 30.792 31.700 -0.031 0.000 1.519 156 G N 1.257 109.719 108.800 -0.562 0.000 2.895 156 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 156 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 156 G C 0.154 175.021 174.900 -0.054 0.000 1.108 156 G CA -0.483 44.484 45.100 -0.222 0.000 0.761 156 G HN 0.012 nan 8.290 nan 0.000 0.611 157 D N 0.975 121.360 120.400 -0.024 0.000 2.157 157 D HA -0.163 4.477 4.640 0.000 0.000 0.191 157 D C 2.544 178.862 176.300 0.031 0.000 1.004 157 D CA 1.648 55.656 54.000 0.013 0.000 0.854 157 D CB 0.068 40.869 40.800 0.001 0.000 0.936 157 D HN 0.476 nan 8.370 nan 0.000 0.446 158 R N -0.173 120.340 120.500 0.022 0.000 2.090 158 R HA -0.030 4.310 4.340 0.000 0.000 0.228 158 R C 2.289 178.544 176.300 -0.075 0.000 1.110 158 R CA 0.301 56.398 56.100 -0.006 0.000 0.973 158 R CB -0.913 29.403 30.300 0.027 0.000 0.869 158 R HN 0.261 nan 8.270 nan 0.000 0.440 159 L N 0.009 121.181 121.223 -0.085 0.000 2.131 159 L HA -0.092 4.248 4.340 0.000 0.000 0.206 159 L C 2.139 178.838 176.870 -0.285 0.000 1.087 159 L CA 1.480 56.158 54.840 -0.271 0.000 0.767 159 L CB -0.895 40.946 42.059 -0.364 0.000 0.917 159 L HN 0.057 nan 8.230 nan 0.000 0.441 160 Y N 1.421 121.554 120.300 -0.277 0.000 2.114 160 Y HA -0.309 4.241 4.550 0.000 0.000 0.282 160 Y C 2.634 178.334 175.900 -0.334 0.000 1.165 160 Y CA 2.470 60.399 58.100 -0.285 0.000 1.148 160 Y CB -0.419 37.920 38.460 -0.201 0.000 0.972 160 Y HN 0.593 nan 8.280 nan 0.000 0.504 161 E N 0.045 120.064 120.200 -0.302 0.000 2.058 161 E HA -0.250 4.100 4.350 0.000 0.000 0.194 161 E C 2.164 178.515 176.600 -0.414 0.000 0.997 161 E CA 2.139 58.334 56.400 -0.342 0.000 0.801 161 E CB -0.789 28.820 29.700 -0.152 0.000 0.746 161 E HN 0.619 nan 8.360 nan 0.000 0.450 162 I N 2.017 122.367 120.570 -0.367 0.000 2.179 162 I HA -0.257 3.913 4.170 0.000 0.000 0.242 162 I C 2.882 178.616 176.117 -0.639 0.000 1.088 162 I CA 1.575 62.669 61.300 -0.345 0.000 1.357 162 I CB -0.480 37.371 38.000 -0.249 0.000 1.051 162 I HN 0.310 nan 8.210 nan 0.000 0.409 163 I N -1.198 118.808 120.570 -0.940 0.000 2.394 163 I HA -0.252 3.918 4.170 0.000 0.000 0.251 163 I C 2.231 177.669 176.117 -1.132 0.000 1.136 163 I CA 1.317 61.746 61.300 -1.452 0.000 1.425 163 I CB -0.675 36.581 38.000 -1.241 0.000 1.079 163 I HN 0.261 nan 8.210 nan 0.000 0.425 164 Q N 1.263 120.355 119.800 -1.180 0.000 2.308 164 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 164 Q C 2.030 177.679 176.000 -0.585 0.000 0.985 164 Q CA 2.211 57.238 55.803 -1.293 0.000 0.881 164 Q CB -0.280 27.866 28.738 -0.986 0.000 0.917 164 Q HN 0.828 nan 8.270 nan 0.000 0.443 165 T N -3.605 110.747 114.554 -0.337 0.000 3.107 165 T HA 0.008 4.358 4.350 0.000 0.000 0.249 165 T C 0.043 174.872 174.700 0.214 0.000 1.096 165 T CA -0.514 61.561 62.100 -0.041 0.000 1.012 165 T CB 0.035 68.902 68.868 -0.001 0.000 0.977 165 T HN 0.072 nan 8.240 nan 0.000 0.527 166 W N 3.394 124.681 121.300 -0.022 0.000 2.216 166 W HA 0.435 5.095 4.660 0.000 0.000 0.326 166 W C 1.827 178.411 176.519 0.109 0.000 1.319 166 W CA -1.236 56.155 57.345 0.077 0.000 1.213 166 W CB 0.471 30.019 29.460 0.145 0.000 1.171 166 W HN 0.328 nan 8.180 nan 0.000 0.557 167 S N 1.110 116.973 115.700 0.271 0.000 2.400 167 S HA -0.257 4.213 4.470 0.000 0.000 0.232 167 S C 1.284 175.904 174.600 0.034 0.000 1.025 167 S CA 1.515 59.778 58.200 0.105 0.000 0.993 167 S CB -0.562 62.643 63.200 0.009 0.000 0.808 167 S HN 0.616 nan 8.310 nan 0.000 0.478 168 H N -0.928 118.209 119.070 0.112 0.000 2.539 168 H HA 0.198 4.754 4.556 0.000 0.000 0.267 168 H C -0.042 175.376 175.328 0.151 0.000 0.982 168 H CA 0.092 56.143 56.048 0.004 0.000 1.146 168 H CB -0.096 29.515 29.762 -0.253 0.000 1.382 168 H HN 0.553 nan 8.280 nan 0.000 0.577 169 Y N 1.994 122.438 120.300 0.240 0.000 2.411 169 Y HA 0.141 4.691 4.550 0.000 0.000 0.333 169 Y C -0.037 175.920 175.900 0.095 0.000 1.186 169 Y CA 0.043 58.239 58.100 0.161 0.000 1.381 169 Y CB 0.386 38.886 38.460 0.065 0.000 1.273 169 Y HN -0.106 nan 8.280 nan 0.000 0.546 170 R N 4.835 124.948 120.500 -0.646 0.000 2.502 170 R HA 0.576 4.916 4.340 0.000 0.000 0.298 170 R C -0.461 175.458 176.300 -0.635 0.000 1.018 170 R CA -0.720 55.135 56.100 -0.409 0.000 0.899 170 R CB 1.349 31.587 30.300 -0.104 0.000 1.181 170 R HN 0.882 nan 8.270 nan 0.000 0.444 171 A N 0.000 122.647 122.820 -0.288 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 171 A CB 0.000 19.103 19.000 0.172 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486