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 2vhn_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 R N 2.946 123.446 120.500 -0.001 0.000 2.489 2 R HA 0.590 4.930 4.340 -0.000 0.000 0.287 2 R C -0.982 175.318 176.300 -0.001 0.000 1.053 2 R CA -0.373 55.727 56.100 -0.001 0.000 1.036 2 R CB -0.306 29.994 30.300 -0.001 0.000 0.966 2 R HN 0.503 nan 8.270 nan 0.000 0.432 3 L N 2.797 124.019 121.223 -0.001 0.000 2.453 3 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 3 L C 0.608 177.477 176.870 -0.001 0.000 1.182 3 L CA 0.499 55.339 54.840 -0.001 0.000 0.858 3 L CB -0.648 41.410 42.059 -0.001 0.000 1.120 3 L HN 0.937 nan 8.230 nan 0.000 0.474 4 N N 0.450 119.150 118.700 -0.001 0.000 5.558 4 N HA -0.266 4.474 4.740 -0.000 0.000 0.377 4 N C 0.189 175.699 175.510 -0.001 0.000 1.295 4 N CA 0.701 53.751 53.050 -0.001 0.000 2.509 4 N CB -0.164 38.323 38.487 -0.001 0.000 0.579 4 N HN 0.971 nan 8.380 nan 0.000 0.690 5 T N -0.026 114.527 114.554 -0.001 0.000 3.760 5 T HA -0.195 4.155 4.350 -0.000 0.000 0.366 5 T C 0.395 175.094 174.700 -0.001 0.000 0.761 5 T CA 1.183 63.282 62.100 -0.001 0.000 1.887 5 T CB -0.791 68.076 68.868 -0.001 0.000 1.811 5 T HN 0.417 nan 8.240 nan 0.000 0.749 6 L N -0.392 120.831 121.223 -0.001 0.000 2.609 6 L HA 0.384 4.724 4.340 -0.000 0.000 0.230 6 L C 1.317 178.187 176.870 -0.001 0.000 1.087 6 L CA 1.846 56.686 54.840 -0.001 0.000 0.874 6 L CB -0.554 41.505 42.059 -0.001 0.000 1.114 6 L HN 0.691 nan 8.230 nan 0.000 0.488 7 S N -0.489 115.211 115.700 -0.001 0.000 4.050 7 S HA -0.134 4.336 4.470 -0.000 0.000 0.629 7 S C -1.624 172.975 174.600 -0.001 0.000 1.970 7 S CA 0.193 58.392 58.200 -0.001 0.000 3.832 7 S CB -1.993 61.207 63.200 -0.001 0.000 0.238 7 S HN 0.256 nan 8.310 nan 0.000 0.714 8 P HA 0.538 nan 4.420 nan 0.000 0.226 8 P C 0.959 178.258 177.300 -0.001 0.000 1.160 8 P CA 1.879 64.978 63.100 -0.001 0.000 0.837 8 P CB -0.049 31.651 31.700 -0.001 0.000 0.860 9 A N -1.529 121.291 122.820 -0.001 0.000 2.169 9 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 9 A C 1.302 178.886 177.584 -0.001 0.000 0.622 9 A CA 1.621 53.657 52.037 -0.001 0.000 1.238 9 A CB -1.886 17.114 19.000 -0.001 0.000 1.378 9 A HN 0.352 nan 8.150 nan 0.000 0.701 10 E N -2.155 118.045 120.200 -0.001 0.000 4.156 10 E HA 0.511 4.861 4.350 -0.000 0.000 0.223 10 E C 0.510 177.110 176.600 -0.001 0.000 1.107 10 E CA 0.505 56.905 56.400 -0.001 0.000 0.903 10 E CB 1.097 30.797 29.700 -0.001 0.000 2.687 10 E HN 2.048 nan 8.360 nan 0.000 0.517 11 G N 0.138 108.937 108.800 -0.001 0.000 2.356 11 G HA2 0.186 4.146 3.960 -0.000 0.000 0.300 11 G HA3 0.186 4.146 3.960 -0.000 0.000 0.300 11 G C -0.905 173.995 174.900 -0.001 0.000 1.331 11 G CA -0.163 44.937 45.100 -0.001 0.000 0.905 11 G HN 0.360 nan 8.290 nan 0.000 0.587 12 S N -0.635 115.065 115.700 -0.001 0.000 2.607 12 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 12 S C 0.846 175.445 174.600 -0.001 0.000 1.166 12 S CA -0.214 57.985 58.200 -0.001 0.000 1.021 12 S CB 0.997 64.196 63.200 -0.001 0.000 1.113 12 S HN 0.633 nan 8.310 nan 0.000 0.531 13 K N 0.536 120.935 120.400 -0.001 0.000 2.436 13 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 13 K C 1.404 178.003 176.600 -0.001 0.000 1.174 13 K CA 0.286 56.572 56.287 -0.001 0.000 0.951 13 K CB -0.502 31.998 32.500 -0.001 0.000 1.040 13 K HN 0.572 nan 8.250 nan 0.000 0.536 14 K N 2.027 122.426 120.400 -0.001 0.000 2.028 14 K HA -0.057 4.263 4.320 -0.000 0.000 0.228 14 K C 1.140 177.739 176.600 -0.001 0.000 0.974 14 K CA 1.424 57.710 56.287 -0.001 0.000 1.078 14 K CB -1.063 31.437 32.500 -0.001 0.000 0.722 14 K HN -0.030 nan 8.250 nan 0.000 0.503 15 A N 1.390 124.209 122.820 -0.001 0.000 2.384 15 A HA -0.166 4.154 4.320 -0.000 0.000 0.290 15 A C 0.803 178.386 177.584 -0.001 0.000 1.420 15 A CA 0.677 52.713 52.037 -0.001 0.000 0.821 15 A CB -2.393 16.607 19.000 -0.001 0.000 1.034 15 A HN 0.721 nan 8.150 nan 0.000 0.384 16 G N 0.009 108.809 108.800 -0.001 0.000 2.255 16 G HA2 0.299 4.259 3.960 -0.000 0.000 0.267 16 G HA3 0.299 4.259 3.960 -0.000 0.000 0.267 16 G C 0.406 175.305 174.900 -0.001 0.000 1.177 16 G CA 0.618 45.718 45.100 -0.001 0.000 1.027 16 G HN 0.852 nan 8.290 nan 0.000 0.437 17 K N 1.199 121.598 120.400 -0.001 0.000 2.410 17 K HA 0.149 4.469 4.320 -0.000 0.000 0.259 17 K C 1.029 177.628 176.600 -0.001 0.000 1.099 17 K CA -0.053 56.233 56.287 -0.001 0.000 0.844 17 K CB 0.167 32.666 32.500 -0.001 0.000 1.096 17 K HN 0.559 nan 8.250 nan 0.000 0.504 18 R N 1.423 121.922 120.500 -0.001 0.000 2.265 18 R HA 0.184 4.524 4.340 -0.000 0.000 0.328 18 R C 0.436 176.735 176.300 -0.001 0.000 0.969 18 R CA -0.230 55.869 56.100 -0.001 0.000 0.832 18 R CB 0.323 30.622 30.300 -0.001 0.000 1.139 18 R HN 0.529 nan 8.270 nan 0.000 0.457 19 L N 2.250 123.472 121.223 -0.001 0.000 2.127 19 L HA 0.400 4.740 4.340 -0.000 0.000 0.203 19 L C 1.431 178.300 176.870 -0.001 0.000 1.080 19 L CA 1.466 56.305 54.840 -0.001 0.000 0.768 19 L CB -2.006 40.053 42.059 -0.001 0.000 0.924 19 L HN 0.925 nan 8.230 nan 0.000 0.444 20 G N 0.772 109.571 108.800 -0.001 0.000 2.659 20 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.212 20 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.212 20 G C 1.305 176.204 174.900 -0.001 0.000 1.226 20 G CA 0.339 45.439 45.100 -0.001 0.000 0.739 20 G HN 0.377 nan 8.290 nan 0.000 0.528 21 R N 0.850 121.349 120.500 -0.001 0.000 2.576 21 R HA 0.287 4.627 4.340 -0.000 0.000 0.237 21 R C 2.382 178.682 176.300 -0.001 0.000 0.917 21 R CA 1.304 57.403 56.100 -0.001 0.000 1.002 21 R CB -0.832 29.468 30.300 -0.001 0.000 1.428 21 R HN 0.805 nan 8.270 nan 0.000 0.603 22 G N 2.759 111.558 108.800 -0.001 0.000 2.606 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 22 G C 0.954 175.853 174.900 -0.002 0.000 1.106 22 G CA 1.478 46.577 45.100 -0.001 0.000 0.745 22 G HN 0.169 nan 8.290 nan 0.000 0.597 23 I N -1.672 118.897 120.570 -0.002 0.000 4.643 23 I HA 0.588 4.758 4.170 -0.000 0.000 0.173 23 I C 1.804 177.920 176.117 -0.002 0.000 0.757 23 I CA 0.305 61.604 61.300 -0.002 0.000 1.922 23 I CB -0.619 37.380 38.000 -0.002 0.000 1.159 23 I HN 0.459 nan 8.210 nan 0.000 0.379 24 G N 0.423 109.222 108.800 -0.002 0.000 2.583 24 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 24 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 24 G C 0.597 175.496 174.900 -0.002 0.000 1.203 24 G CA 2.084 47.183 45.100 -0.002 0.000 0.987 24 G HN 1.145 nan 8.290 nan 0.000 0.554 25 S N -2.411 113.288 115.700 -0.002 0.000 4.158 25 S HA -0.042 4.428 4.470 -0.000 0.000 0.553 25 S C 2.926 177.524 174.600 -0.002 0.000 1.866 25 S CA 3.620 61.819 58.200 -0.002 0.000 4.249 25 S CB -1.495 61.705 63.200 -0.002 0.000 0.211 25 S HN 3.212 nan 8.310 nan 0.000 0.455 26 G N 1.338 110.137 108.800 -0.002 0.000 2.257 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 26 G C 0.597 175.495 174.900 -0.002 0.000 0.984 26 G CA 0.890 45.989 45.100 -0.002 0.000 0.626 26 G HN 1.921 nan 8.290 nan 0.000 0.540 27 L N 0.836 122.058 121.223 -0.002 0.000 4.053 27 L HA 0.090 4.430 4.340 -0.000 0.000 0.479 27 L C 1.262 178.131 176.870 -0.001 0.000 0.886 27 L CA 0.590 55.430 54.840 -0.001 0.000 0.766 27 L CB -0.665 41.393 42.059 -0.000 0.000 1.153 27 L HN 1.180 nan 8.230 nan 0.000 0.861 28 G N 4.681 113.480 108.800 -0.002 0.000 2.241 28 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.235 28 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.235 28 G C 0.260 175.159 174.900 -0.001 0.000 1.127 28 G CA 0.092 45.191 45.100 -0.003 0.000 0.867 28 G HN 0.880 nan 8.290 nan 0.000 0.473 29 K N 0.146 120.545 120.400 -0.001 0.000 2.143 29 K HA 0.328 4.648 4.320 -0.000 0.000 0.239 29 K C 1.025 177.625 176.600 0.000 0.000 1.048 29 K CA 0.171 56.458 56.287 -0.000 0.000 0.867 29 K CB 0.263 32.763 32.500 -0.000 0.000 1.088 29 K HN 0.592 nan 8.250 nan 0.000 0.510 30 T N -1.248 113.307 114.554 0.002 0.000 2.929 30 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 30 T C 0.276 174.979 174.700 0.004 0.000 1.014 30 T CA -0.290 61.813 62.100 0.004 0.000 1.051 30 T CB 1.556 70.428 68.868 0.007 0.000 1.028 30 T HN 0.755 nan 8.240 nan 0.000 0.485 31 G N -0.324 108.478 108.800 0.004 0.000 2.754 31 G HA2 0.276 4.236 3.960 -0.000 0.000 0.215 31 G HA3 0.276 4.236 3.960 -0.000 0.000 0.215 31 G C 0.201 175.100 174.900 -0.002 0.000 1.121 31 G CA -0.026 45.076 45.100 0.004 0.000 0.954 31 G HN 1.242 nan 8.290 nan 0.000 0.511 32 G N -0.478 108.319 108.800 -0.006 0.000 2.573 32 G HA2 0.534 4.494 3.960 -0.000 0.000 0.178 32 G HA3 0.534 4.494 3.960 -0.000 0.000 0.178 32 G C 0.766 175.651 174.900 -0.026 0.000 1.706 32 G CA 0.612 45.704 45.100 -0.013 0.000 0.760 32 G HN 0.572 nan 8.290 nan 0.000 0.778 33 R N -0.374 120.103 120.500 -0.039 0.000 3.213 33 R HA 0.329 4.669 4.340 -0.000 0.000 0.188 33 R C 2.269 178.504 176.300 -0.108 0.000 0.931 33 R CA 0.797 56.854 56.100 -0.072 0.000 1.218 33 R CB -0.551 29.696 30.300 -0.087 0.000 0.742 33 R HN 0.283 nan 8.270 nan 0.000 0.484 34 G N -0.409 108.267 108.800 -0.206 0.000 2.459 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 34 G C 0.126 174.898 174.900 -0.214 0.000 1.183 34 G CA 1.295 46.229 45.100 -0.275 0.000 0.776 34 G HN 0.786 nan 8.290 nan 0.000 0.552 35 H N -1.445 117.625 119.070 -0.000 0.000 2.596 35 H HA 0.596 5.152 4.556 -0.000 0.000 0.240 35 H C 0.073 175.401 175.328 -0.000 0.000 1.406 35 H CA -0.823 55.225 56.048 -0.000 0.000 1.504 35 H CB 0.898 30.660 29.762 -0.000 0.000 1.688 35 H HN 0.012 nan 8.280 nan 0.000 0.546 36 K N 1.290 121.756 120.400 0.111 0.000 2.959 36 K HA 0.496 4.816 4.320 -0.000 0.000 0.336 36 K C 1.404 178.043 176.600 0.065 0.000 0.984 36 K CA 1.604 57.938 56.287 0.078 0.000 1.325 36 K CB -0.380 32.142 32.500 0.036 0.000 1.390 36 K HN 0.684 nan 8.250 nan 0.000 0.615 37 G N -0.828 107.996 108.800 0.039 0.000 4.315 37 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 37 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 37 G C -0.261 174.655 174.900 0.026 0.000 1.649 37 G CA 1.566 46.682 45.100 0.028 0.000 1.108 37 G HN 1.121 nan 8.290 nan 0.000 0.667 38 Q N -2.488 117.328 119.800 0.027 0.000 0.769 38 Q HA 0.142 4.482 4.340 -0.000 0.000 0.245 38 Q C 0.154 176.161 176.000 0.013 0.000 1.085 38 Q CA 0.814 56.632 55.803 0.025 0.000 0.646 38 Q CB -1.176 27.578 28.738 0.027 0.000 4.581 38 Q HN 1.731 nan 8.270 nan 0.000 0.318 39 K N -1.019 119.388 120.400 0.012 0.000 1.786 39 K HA -0.214 4.106 4.320 -0.000 0.000 0.615 39 K C 0.518 177.120 176.600 0.003 0.000 1.705 39 K CA 1.046 57.337 56.287 0.007 0.000 1.113 39 K CB -1.584 30.921 32.500 0.007 0.000 1.859 39 K HN 0.820 nan 8.250 nan 0.000 0.668 40 S N 0.508 116.210 115.700 0.002 0.000 2.782 40 S HA -0.021 4.449 4.470 -0.000 0.000 0.237 40 S C 0.591 175.190 174.600 -0.002 0.000 1.491 40 S CA 1.454 59.653 58.200 -0.001 0.000 1.304 40 S CB 0.123 63.323 63.200 -0.001 0.000 0.598 40 S HN 0.449 nan 8.310 nan 0.000 0.401 41 R N 0.252 120.751 120.500 -0.002 0.000 2.522 41 R HA 0.208 4.548 4.340 -0.000 0.000 0.314 41 R C -0.198 176.102 176.300 -0.000 0.000 1.178 41 R CA 0.275 56.374 56.100 -0.002 0.000 1.294 41 R CB -0.030 30.268 30.300 -0.004 0.000 1.345 41 R HN 0.437 nan 8.270 nan 0.000 0.710 42 S N -1.123 114.578 115.700 0.002 0.000 2.730 42 S HA 0.278 4.748 4.470 -0.000 0.000 0.244 42 S C 1.265 175.868 174.600 0.006 0.000 1.022 42 S CA 0.397 58.598 58.200 0.003 0.000 1.014 42 S CB 0.793 63.995 63.200 0.003 0.000 0.963 42 S HN 0.596 nan 8.310 nan 0.000 0.540 43 G N 1.811 110.614 108.800 0.006 0.000 2.990 43 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 43 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 43 G C 1.556 176.461 174.900 0.008 0.000 1.304 43 G CA 0.751 45.856 45.100 0.007 0.000 0.816 43 G HN 1.878 nan 8.290 nan 0.000 0.528 44 G N -0.534 108.271 108.800 0.008 0.000 2.249 44 G HA2 0.030 3.990 3.960 -0.000 0.000 0.269 44 G HA3 0.030 3.990 3.960 -0.000 0.000 0.269 44 G C 1.921 176.828 174.900 0.011 0.000 0.979 44 G CA 1.887 46.992 45.100 0.009 0.000 0.644 44 G HN 2.279 nan 8.290 nan 0.000 0.546 45 G N -1.225 107.582 108.800 0.011 0.000 2.613 45 G HA2 0.326 4.286 3.960 -0.000 0.000 0.208 45 G HA3 0.326 4.286 3.960 -0.000 0.000 0.208 45 G C 1.107 176.014 174.900 0.011 0.000 1.318 45 G CA 1.030 46.137 45.100 0.011 0.000 0.559 45 G HN 1.171 nan 8.290 nan 0.000 1.015 46 V N 0.210 120.130 119.914 0.011 0.000 3.515 46 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 46 V C 1.155 177.257 176.094 0.014 0.000 1.206 46 V CA 0.530 62.836 62.300 0.010 0.000 1.253 46 V CB -1.034 30.795 31.823 0.009 0.000 1.035 46 V HN 0.259 nan 8.190 nan 0.000 0.428 47 R N 1.018 121.528 120.500 0.017 0.000 3.135 47 R HA 0.344 4.684 4.340 -0.000 0.000 0.343 47 R C 0.171 176.488 176.300 0.029 0.000 1.227 47 R CA -0.719 55.396 56.100 0.026 0.000 1.227 47 R CB 0.125 30.443 30.300 0.030 0.000 1.436 47 R HN 0.230 nan 8.270 nan 0.000 0.595 48 R N 0.206 120.718 120.500 0.019 0.000 2.853 48 R HA 0.165 4.505 4.340 -0.000 0.000 0.238 48 R C 0.486 176.792 176.300 0.010 0.000 1.538 48 R CA 0.086 56.193 56.100 0.012 0.000 1.166 48 R CB 0.384 30.686 30.300 0.002 0.000 1.201 48 R HN 0.605 nan 8.270 nan 0.000 0.606 49 G N 0.377 109.193 108.800 0.027 0.000 2.509 49 G HA2 0.073 4.033 3.960 -0.000 0.000 0.168 49 G HA3 0.073 4.033 3.960 -0.000 0.000 0.168 49 G C -0.574 174.329 174.900 0.006 0.000 1.415 49 G CA -0.132 44.983 45.100 0.024 0.000 0.686 49 G HN 0.352 nan 8.290 nan 0.000 0.677 50 F N 1.764 121.713 119.950 -0.002 0.000 2.422 50 F HA 0.394 4.921 4.527 -0.000 0.000 0.333 50 F C 1.771 177.568 175.800 -0.005 0.000 1.095 50 F CA -0.790 57.209 58.000 -0.002 0.000 1.038 50 F CB 2.130 41.130 39.000 -0.001 0.000 1.156 50 F HN 0.324 nan 8.300 nan 0.000 0.483 51 E N 2.661 122.999 120.200 0.230 0.000 2.072 51 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 51 E C 0.873 177.578 176.600 0.174 0.000 0.982 51 E CA 1.645 58.126 56.400 0.135 0.000 0.803 51 E CB -0.011 29.715 29.700 0.044 0.000 0.755 51 E HN 0.844 nan 8.360 nan 0.000 0.453 52 G N -0.159 108.801 108.800 0.267 0.000 3.432 52 G HA2 0.162 4.122 3.960 -0.000 0.000 0.124 52 G HA3 0.162 4.122 3.960 -0.000 0.000 0.124 52 G C 0.439 175.366 174.900 0.046 0.000 1.237 52 G CA 0.007 45.177 45.100 0.115 0.000 1.347 52 G HN 0.472 nan 8.290 nan 0.000 0.654 53 G N 1.020 109.843 108.800 0.039 0.000 2.168 53 G HA2 0.258 4.218 3.960 -0.000 0.000 0.240 53 G HA3 0.258 4.218 3.960 -0.000 0.000 0.240 53 G C 1.007 175.800 174.900 -0.179 0.000 1.080 53 G CA 1.262 46.329 45.100 -0.055 0.000 0.877 53 G HN 0.918 nan 8.290 nan 0.000 0.446 54 Q N 2.270 121.984 119.800 -0.143 0.000 2.187 54 Q HA 0.142 4.482 4.340 -0.000 0.000 0.199 54 Q C 1.610 177.496 176.000 -0.189 0.000 0.957 54 Q CA 2.027 57.731 55.803 -0.165 0.000 0.857 54 Q CB -0.000 28.677 28.738 -0.100 0.000 0.929 54 Q HN 0.649 nan 8.270 nan 0.000 0.453 55 M N -2.003 117.518 119.600 -0.132 0.000 1.678 55 M HA 0.319 4.799 4.480 -0.000 0.000 0.175 55 M C -1.624 174.657 176.300 -0.032 0.000 1.873 55 M CA -0.043 55.196 55.300 -0.101 0.000 0.787 55 M CB -0.446 32.114 32.600 -0.067 0.000 1.646 55 M HN -0.012 nan 8.290 nan 0.000 0.637 56 P HA 0.172 nan 4.420 nan 0.000 0.202 56 P C -0.512 176.870 177.300 0.137 0.000 1.189 56 P CA 0.628 63.770 63.100 0.069 0.000 0.921 56 P CB -0.077 31.675 31.700 0.087 0.000 0.756 57 L N -0.424 120.948 121.223 0.248 0.000 3.543 57 L HA -0.226 4.114 4.340 -0.000 0.000 0.591 57 L C 0.310 177.470 176.870 0.484 0.000 1.028 57 L CA 0.739 55.814 54.840 0.390 0.000 1.086 57 L CB -2.309 39.759 42.059 0.015 0.000 1.124 57 L HN 0.330 nan 8.230 nan 0.000 0.705 58 Y N -1.075 119.233 120.300 0.014 0.000 4.861 58 Y HA -0.460 4.090 4.550 -0.000 0.000 0.239 58 Y C 1.940 177.843 175.900 0.006 0.000 0.985 58 Y CA 1.168 59.274 58.100 0.011 0.000 1.970 58 Y CB -0.846 37.617 38.460 0.006 0.000 1.490 58 Y HN 0.704 nan 8.280 nan 0.000 0.521 59 R N 0.650 121.254 120.500 0.174 0.000 2.193 59 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 59 R C 1.666 178.004 176.300 0.065 0.000 1.055 59 R CA 1.283 57.439 56.100 0.093 0.000 0.995 59 R CB -0.122 30.241 30.300 0.105 0.000 0.893 59 R HN 0.490 nan 8.270 nan 0.000 0.459 60 R N -0.484 120.063 120.500 0.078 0.000 2.635 60 R HA 0.228 4.568 4.340 -0.000 0.000 0.241 60 R C 1.617 177.933 176.300 0.027 0.000 0.941 60 R CA -0.147 55.993 56.100 0.068 0.000 1.014 60 R CB 0.382 30.729 30.300 0.079 0.000 1.517 60 R HN 0.018 nan 8.270 nan 0.000 0.594 61 L N 1.527 122.725 121.223 -0.043 0.000 2.599 61 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 61 L C -1.908 174.849 176.870 -0.188 0.000 1.141 61 L CA 0.048 54.800 54.840 -0.147 0.000 0.877 61 L CB 0.090 41.995 42.059 -0.258 0.000 1.009 61 L HN 0.030 nan 8.230 nan 0.000 0.447 62 P HA 0.421 nan 4.420 nan 0.000 0.310 62 P C -1.474 175.855 177.300 0.048 0.000 1.259 62 P CA -0.814 62.246 63.100 -0.067 0.000 0.928 62 P CB 1.566 33.210 31.700 -0.093 0.000 1.372 63 K N -1.123 119.330 120.400 0.089 0.000 2.450 63 K HA 0.590 4.910 4.320 -0.000 0.000 0.248 63 K C -0.528 176.249 176.600 0.294 0.000 1.056 63 K CA -0.670 55.758 56.287 0.236 0.000 0.974 63 K CB 0.568 33.157 32.500 0.148 0.000 1.334 63 K HN 0.264 nan 8.250 nan 0.000 0.516 64 F N -0.587 119.371 119.950 0.014 0.000 2.375 64 F HA 0.352 4.879 4.527 -0.000 0.000 0.317 64 F C 1.329 177.154 175.800 0.042 0.000 1.124 64 F CA -0.457 57.561 58.000 0.029 0.000 1.050 64 F CB 1.199 40.221 39.000 0.037 0.000 1.314 64 F HN 0.659 nan 8.300 nan 0.000 0.511 65 G N 0.091 109.013 108.800 0.204 0.000 2.783 65 G HA2 0.247 4.207 3.960 -0.000 0.000 0.182 65 G HA3 0.247 4.207 3.960 -0.000 0.000 0.182 65 G C -1.690 173.376 174.900 0.276 0.000 1.516 65 G CA -0.368 44.836 45.100 0.174 0.000 1.079 65 G HN 0.562 nan 8.290 nan 0.000 0.573 66 F N 1.180 121.174 119.950 0.075 0.000 2.518 66 F HA 0.461 4.988 4.527 -0.000 0.000 0.323 66 F C 0.470 176.303 175.800 0.054 0.000 1.129 66 F CA -1.066 56.973 58.000 0.065 0.000 0.920 66 F CB 1.476 40.499 39.000 0.038 0.000 1.160 66 F HN 0.606 nan 8.300 nan 0.000 0.440 67 T N 2.615 117.201 114.554 0.053 0.000 2.830 67 T HA 0.048 4.398 4.350 -0.000 0.000 0.282 67 T C 0.592 174.853 174.700 -0.732 0.000 1.024 67 T CA -0.037 61.932 62.100 -0.218 0.000 1.144 67 T CB -0.013 68.885 68.868 0.050 0.000 1.035 67 T HN 0.743 nan 8.240 nan 0.000 0.507 68 S N 2.602 118.060 115.700 -0.402 0.000 2.563 68 S HA 0.061 4.531 4.470 -0.000 0.000 0.269 68 S C 0.552 174.929 174.600 -0.371 0.000 1.364 68 S CA -1.028 56.949 58.200 -0.372 0.000 1.010 68 S CB 0.127 63.217 63.200 -0.183 0.000 0.877 68 S HN 0.949 nan 8.310 nan 0.000 0.549 69 R N 0.559 120.900 120.500 -0.266 0.000 2.351 69 R HA 0.193 4.533 4.340 -0.000 0.000 0.318 69 R C -0.100 176.151 176.300 -0.082 0.000 1.055 69 R CA -0.367 55.648 56.100 -0.142 0.000 0.968 69 R CB 0.025 30.274 30.300 -0.085 0.000 0.974 69 R HN 0.650 nan 8.270 nan 0.000 0.439 70 K N 2.221 122.592 120.400 -0.049 0.000 2.665 70 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 70 K C 0.259 176.848 176.600 -0.018 0.000 1.021 70 K CA 0.535 56.806 56.287 -0.027 0.000 1.066 70 K CB 0.139 32.635 32.500 -0.007 0.000 0.849 70 K HN 0.673 nan 8.250 nan 0.000 0.500 71 A N 1.397 124.202 122.820 -0.024 0.000 2.797 71 A HA 0.383 4.703 4.320 -0.000 0.000 0.296 71 A C 1.433 179.015 177.584 -0.003 0.000 1.580 71 A CA 0.155 52.182 52.037 -0.016 0.000 1.277 71 A CB -0.306 18.678 19.000 -0.026 0.000 1.101 71 A HN 0.348 nan 8.150 nan 0.000 0.562 72 A N 2.912 125.736 122.820 0.007 0.000 2.182 72 A HA -0.171 4.149 4.320 -0.000 0.000 0.235 72 A C 0.631 178.224 177.584 0.017 0.000 1.757 72 A CA 2.220 54.265 52.037 0.013 0.000 0.923 72 A CB -0.655 18.360 19.000 0.025 0.000 0.784 72 A HN 1.012 nan 8.150 nan 0.000 0.514 73 I N -1.887 118.704 120.570 0.035 0.000 2.540 73 I HA 0.208 4.378 4.170 -0.000 0.000 0.280 73 I C -0.300 175.861 176.117 0.074 0.000 1.083 73 I CA 0.060 61.384 61.300 0.040 0.000 1.080 73 I CB 1.784 39.803 38.000 0.032 0.000 1.205 73 I HN 0.114 nan 8.210 nan 0.000 0.459 74 T N 5.096 119.693 114.554 0.072 0.000 4.612 74 T HA 0.246 4.596 4.350 -0.000 0.000 0.226 74 T C 0.967 175.724 174.700 0.095 0.000 0.789 74 T CA -0.213 61.956 62.100 0.115 0.000 0.896 74 T CB -0.648 68.265 68.868 0.075 0.000 1.419 74 T HN 0.660 nan 8.240 nan 0.000 0.898 75 A N 2.070 124.939 122.820 0.081 0.000 2.591 75 A HA 0.109 4.429 4.320 -0.000 0.000 0.244 75 A C 0.762 178.369 177.584 0.038 0.000 1.031 75 A CA -0.173 51.892 52.037 0.046 0.000 0.767 75 A CB 0.085 19.104 19.000 0.031 0.000 0.942 75 A HN 0.519 nan 8.150 nan 0.000 0.514 76 E N -0.100 120.116 120.200 0.026 0.000 2.428 76 E HA 0.421 4.771 4.350 -0.000 0.000 0.257 76 E C -0.326 176.280 176.600 0.010 0.000 1.197 76 E CA 0.752 57.163 56.400 0.019 0.000 0.974 76 E CB 0.219 29.927 29.700 0.014 0.000 0.976 76 E HN 0.761 nan 8.360 nan 0.000 0.463 77 I N -1.995 118.578 120.570 0.005 0.000 2.693 77 I HA 0.214 4.384 4.170 -0.000 0.000 0.271 77 I C -0.796 175.320 176.117 -0.001 0.000 1.408 77 I CA -0.691 60.608 61.300 -0.001 0.000 1.179 77 I CB 0.796 38.791 38.000 -0.009 0.000 1.497 77 I HN 0.197 nan 8.210 nan 0.000 0.434 78 R N 4.305 124.805 120.500 -0.000 0.000 2.640 78 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 78 R C 0.757 177.056 176.300 -0.002 0.000 1.024 78 R CA -0.355 55.745 56.100 -0.000 0.000 1.085 78 R CB 0.799 31.099 30.300 0.000 0.000 0.963 78 R HN 0.700 nan 8.270 nan 0.000 0.426 79 L N 1.387 122.609 121.223 -0.002 0.000 2.349 79 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 79 L C 2.324 179.192 176.870 -0.004 0.000 1.130 79 L CA 1.116 55.954 54.840 -0.003 0.000 0.791 79 L CB -0.414 41.644 42.059 -0.002 0.000 0.918 79 L HN 0.663 nan 8.230 nan 0.000 0.444 80 S N -0.678 115.020 115.700 -0.003 0.000 2.561 80 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 80 S C 1.348 175.946 174.600 -0.004 0.000 0.977 80 S CA 0.634 58.832 58.200 -0.003 0.000 0.926 80 S CB -0.131 63.068 63.200 -0.002 0.000 0.769 80 S HN 0.400 nan 8.310 nan 0.000 0.533 81 D N 1.312 121.710 120.400 -0.005 0.000 2.216 81 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 81 D C 1.772 178.067 176.300 -0.008 0.000 0.960 81 D CA 0.408 54.405 54.000 -0.006 0.000 0.861 81 D CB -0.321 40.475 40.800 -0.006 0.000 0.985 81 D HN 0.325 nan 8.370 nan 0.000 0.493 82 L N 1.080 122.298 121.223 -0.009 0.000 1.952 82 L HA -0.185 4.155 4.340 -0.000 0.000 0.236 82 L C 1.216 178.080 176.870 -0.009 0.000 1.092 82 L CA 1.352 56.186 54.840 -0.011 0.000 0.817 82 L CB -0.822 41.231 42.059 -0.010 0.000 0.907 82 L HN -0.037 nan 8.230 nan 0.000 0.438 83 A N -0.030 122.785 122.820 -0.008 0.000 2.618 83 A HA 0.137 4.457 4.320 -0.000 0.000 0.293 83 A C 0.971 178.552 177.584 -0.006 0.000 1.413 83 A CA 0.865 52.898 52.037 -0.006 0.000 1.074 83 A CB -0.468 18.528 19.000 -0.005 0.000 1.087 83 A HN 0.563 nan 8.150 nan 0.000 0.553 84 K N 1.275 121.671 120.400 -0.006 0.000 1.057 84 K HA -0.095 4.225 4.320 -0.000 0.000 0.072 84 K C 0.840 177.437 176.600 -0.006 0.000 2.360 84 K CA 0.791 57.075 56.287 -0.006 0.000 0.953 84 K CB -0.755 31.742 32.500 -0.005 0.000 2.617 84 K HN 0.530 nan 8.250 nan 0.000 0.311 85 V N 1.270 121.180 119.914 -0.008 0.000 2.284 85 V HA 0.086 4.206 4.120 -0.000 0.000 0.236 85 V C 0.573 176.662 176.094 -0.008 0.000 1.044 85 V CA 2.683 64.978 62.300 -0.009 0.000 1.019 85 V CB 0.527 32.343 31.823 -0.011 0.000 0.657 85 V HN 0.469 nan 8.190 nan 0.000 0.465 86 E N -0.729 119.466 120.200 -0.008 0.000 2.925 86 E HA 0.226 4.576 4.350 -0.000 0.000 0.109 86 E C 0.015 176.610 176.600 -0.008 0.000 0.832 86 E CA 0.701 57.097 56.400 -0.008 0.000 1.502 86 E CB -0.412 29.283 29.700 -0.008 0.000 0.930 86 E HN 1.378 nan 8.360 nan 0.000 0.374 87 G N 0.248 109.044 108.800 -0.008 0.000 3.129 87 G HA2 0.191 4.151 3.960 -0.000 0.000 0.304 87 G HA3 0.191 4.151 3.960 -0.000 0.000 0.304 87 G C 1.076 175.971 174.900 -0.009 0.000 0.679 87 G CA 0.935 46.031 45.100 -0.008 0.000 0.812 87 G HN 1.461 nan 8.290 nan 0.000 0.409 88 G N 1.056 109.850 108.800 -0.010 0.000 5.229 88 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.250 88 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.250 88 G C 1.536 176.429 174.900 -0.013 0.000 1.380 88 G CA 1.436 46.530 45.100 -0.010 0.000 0.933 88 G HN 2.438 nan 8.290 nan 0.000 0.731 89 V N 2.763 122.670 119.914 -0.012 0.000 1.907 89 V HA 0.499 4.619 4.120 -0.000 0.000 0.245 89 V C 0.916 176.999 176.094 -0.017 0.000 1.731 89 V CA 0.894 63.185 62.300 -0.014 0.000 1.661 89 V CB 0.140 31.956 31.823 -0.012 0.000 1.567 89 V HN 1.240 nan 8.190 nan 0.000 0.502 90 V N 6.539 126.440 119.914 -0.020 0.000 2.247 90 V HA 0.462 4.582 4.120 -0.000 0.000 0.262 90 V C 0.675 176.750 176.094 -0.033 0.000 1.096 90 V CA 0.158 62.444 62.300 -0.024 0.000 0.895 90 V CB 1.133 32.943 31.823 -0.022 0.000 1.141 90 V HN 0.915 nan 8.190 nan 0.000 0.478 91 D N 4.743 125.122 120.400 -0.034 0.000 2.469 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.215 91 D C 1.430 177.703 176.300 -0.046 0.000 1.154 91 D CA -0.297 53.675 54.000 -0.047 0.000 0.832 91 D CB 0.472 41.245 40.800 -0.045 0.000 1.008 91 D HN 0.346 nan 8.370 nan 0.000 0.506 92 L N 0.430 121.633 121.223 -0.034 0.000 3.533 92 L HA -0.528 3.812 4.340 -0.000 0.000 0.053 92 L C 1.417 178.272 176.870 -0.025 0.000 4.304 92 L CA 2.730 57.554 54.840 -0.027 0.000 0.731 92 L CB -2.076 39.967 42.059 -0.028 0.000 3.468 92 L HN 0.264 nan 8.230 nan 0.000 0.716 93 N N -0.958 117.724 118.700 -0.031 0.000 1.335 93 N HA -0.350 4.390 4.740 -0.000 0.000 0.139 93 N C 1.267 176.768 175.510 -0.016 0.000 0.246 93 N CA 3.767 56.801 53.050 -0.025 0.000 1.180 93 N CB -1.271 37.194 38.487 -0.036 0.000 1.413 93 N HN 0.817 nan 8.380 nan 0.000 0.478 94 T N 0.217 114.762 114.554 -0.016 0.000 2.571 94 T HA -0.006 4.344 4.350 -0.000 0.000 0.255 94 T C 1.709 176.403 174.700 -0.010 0.000 1.100 94 T CA 1.240 63.333 62.100 -0.011 0.000 1.199 94 T CB -0.709 68.152 68.868 -0.011 0.000 0.870 94 T HN 0.328 nan 8.240 nan 0.000 0.399 95 L N 1.236 122.452 121.223 -0.012 0.000 3.001 95 L HA 0.472 4.812 4.340 -0.000 0.000 0.234 95 L C -0.493 176.371 176.870 -0.011 0.000 1.321 95 L CA -0.379 54.455 54.840 -0.010 0.000 1.138 95 L CB -0.187 41.866 42.059 -0.010 0.000 1.503 95 L HN 0.106 nan 8.230 nan 0.000 0.487 96 K N -0.621 119.772 120.400 -0.011 0.000 2.468 96 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 96 K C 0.288 176.883 176.600 -0.009 0.000 0.932 96 K CA -0.134 56.146 56.287 -0.011 0.000 0.794 96 K CB 2.176 34.667 32.500 -0.015 0.000 1.241 96 K HN -0.036 nan 8.250 nan 0.000 0.428 97 A N 2.150 124.965 122.820 -0.007 0.000 1.871 97 A HA 0.551 4.871 4.320 -0.000 0.000 0.211 97 A C 0.898 178.478 177.584 -0.005 0.000 1.207 97 A CA 1.218 53.251 52.037 -0.006 0.000 0.620 97 A CB -0.746 18.251 19.000 -0.005 0.000 0.860 97 A HN 0.984 nan 8.150 nan 0.000 0.450 98 A N -0.413 122.404 122.820 -0.006 0.000 5.896 98 A HA -0.354 3.966 4.320 -0.000 0.000 0.309 98 A C 1.040 178.622 177.584 -0.004 0.000 1.873 98 A CA 1.744 53.778 52.037 -0.005 0.000 0.760 98 A CB -1.628 17.368 19.000 -0.006 0.000 1.279 98 A HN 0.663 nan 8.150 nan 0.000 0.399 99 N N -1.678 117.021 118.700 -0.003 0.000 2.428 99 N HA 0.377 5.117 4.740 -0.000 0.000 0.181 99 N C 0.660 176.169 175.510 -0.002 0.000 1.028 99 N CA 1.230 54.279 53.050 -0.002 0.000 0.877 99 N CB 0.097 38.583 38.487 -0.002 0.000 1.064 99 N HN 0.597 nan 8.380 nan 0.000 0.434 100 I N 0.939 121.508 120.570 -0.001 0.000 3.013 100 I HA 0.164 4.334 4.170 -0.000 0.000 0.321 100 I C -0.095 176.023 176.117 0.001 0.000 1.497 100 I CA -0.042 61.258 61.300 -0.000 0.000 0.862 100 I CB 0.851 38.851 38.000 0.000 0.000 1.654 100 I HN 0.044 nan 8.210 nan 0.000 0.609 101 I N 0.358 120.929 120.570 0.000 0.000 3.735 101 I HA 0.188 4.358 4.170 -0.000 0.000 0.310 101 I C 1.656 177.774 176.117 0.002 0.000 1.270 101 I CA 0.533 61.834 61.300 0.002 0.000 1.207 101 I CB -1.009 36.990 38.000 -0.001 0.000 1.013 101 I HN 0.355 nan 8.210 nan 0.000 0.452 102 G N 3.450 112.251 108.800 0.001 0.000 3.352 102 G HA2 0.183 4.143 3.960 -0.000 0.000 0.236 102 G HA3 0.183 4.143 3.960 -0.000 0.000 0.236 102 G C 1.013 175.915 174.900 0.003 0.000 1.324 102 G CA -0.166 44.934 45.100 0.001 0.000 1.404 102 G HN 0.346 nan 8.290 nan 0.000 0.542 103 I N -2.707 117.866 120.570 0.005 0.000 4.194 103 I HA 0.464 4.634 4.170 -0.000 0.000 0.189 103 I C 0.925 177.047 176.117 0.008 0.000 1.582 103 I CA -0.450 60.854 61.300 0.007 0.000 0.876 103 I CB -0.639 37.367 38.000 0.011 0.000 1.850 103 I HN 0.038 nan 8.210 nan 0.000 0.859 104 Q N 0.497 120.304 119.800 0.011 0.000 2.790 104 Q HA 0.551 4.891 4.340 -0.000 0.000 0.390 104 Q C -0.277 175.733 176.000 0.016 0.000 1.110 104 Q CA 0.477 56.287 55.803 0.012 0.000 0.493 104 Q CB 0.177 28.924 28.738 0.014 0.000 4.965 104 Q HN 0.606 nan 8.270 nan 0.000 0.328 105 I N 0.482 121.066 120.570 0.023 0.000 2.512 105 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 105 I C -0.771 175.376 176.117 0.051 0.000 1.069 105 I CA -0.287 61.032 61.300 0.031 0.000 1.056 105 I CB 2.067 40.084 38.000 0.027 0.000 1.229 105 I HN 0.439 nan 8.210 nan 0.000 0.429 106 E N 4.707 124.952 120.200 0.074 0.000 3.874 106 E HA 0.492 4.842 4.350 -0.000 0.000 0.216 106 E C -0.890 175.859 176.600 0.248 0.000 1.307 106 E CA -0.304 56.168 56.400 0.121 0.000 1.536 106 E CB 1.168 30.928 29.700 0.101 0.000 1.996 106 E HN 0.328 nan 8.360 nan 0.000 0.602 107 F N -1.675 118.277 119.950 0.002 0.000 2.985 107 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 107 F C -1.012 174.789 175.800 0.002 0.000 1.126 107 F CA -0.090 57.911 58.000 0.003 0.000 0.884 107 F CB 0.737 39.739 39.000 0.004 0.000 1.361 107 F HN 0.160 nan 8.300 nan 0.000 0.450 108 A N 1.345 124.036 122.820 -0.214 0.000 1.852 108 A HA 0.559 4.879 4.320 -0.000 0.000 0.205 108 A C 0.501 178.060 177.584 -0.042 0.000 1.757 108 A CA 0.831 52.798 52.037 -0.117 0.000 1.088 108 A CB -0.034 18.852 19.000 -0.190 0.000 1.079 108 A HN 0.669 nan 8.150 nan 0.000 0.524 109 K N -2.499 117.830 120.400 -0.119 0.000 1.279 109 K HA -0.177 4.143 4.320 -0.000 0.000 0.731 109 K C 0.283 176.868 176.600 -0.025 0.000 1.968 109 K CA 1.083 57.375 56.287 0.007 0.000 1.135 109 K CB -1.268 31.302 32.500 0.117 0.000 2.074 109 K HN 0.539 nan 8.250 nan 0.000 0.473 110 V N -0.274 119.643 119.914 0.005 0.000 3.273 110 V HA 0.130 4.250 4.120 -0.000 0.000 0.208 110 V C 0.223 176.322 176.094 0.007 0.000 1.464 110 V CA 0.490 62.787 62.300 -0.004 0.000 1.270 110 V CB 0.039 31.856 31.823 -0.011 0.000 1.161 110 V HN 0.879 nan 8.190 nan 0.000 0.512 111 I N -0.057 120.522 120.570 0.016 0.000 9.254 111 I HA -0.220 3.950 4.170 -0.000 0.000 0.126 111 I C -1.418 174.705 176.117 0.010 0.000 1.868 111 I CA 0.376 61.685 61.300 0.016 0.000 2.042 111 I CB -0.612 37.398 38.000 0.016 0.000 3.981 111 I HN 0.304 nan 8.210 nan 0.000 0.171 112 L N 4.567 125.796 121.223 0.010 0.000 2.504 112 L HA 0.585 4.925 4.340 -0.000 0.000 0.249 112 L C 1.012 177.885 176.870 0.006 0.000 1.120 112 L CA 0.317 55.161 54.840 0.007 0.000 0.997 112 L CB 0.368 42.432 42.059 0.008 0.000 1.349 112 L HN 0.901 nan 8.230 nan 0.000 0.439 113 A N 2.327 125.150 122.820 0.004 0.000 3.748 113 A HA 0.672 4.992 4.320 -0.000 0.000 0.180 113 A C 0.658 178.243 177.584 0.002 0.000 1.758 113 A CA 0.247 52.286 52.037 0.004 0.000 1.736 113 A CB -0.319 18.683 19.000 0.003 0.000 1.559 113 A HN 0.511 nan 8.150 nan 0.000 0.575 114 G N -0.462 108.339 108.800 0.001 0.000 2.468 114 G HA2 0.517 4.477 3.960 -0.000 0.000 0.320 114 G HA3 0.517 4.477 3.960 -0.000 0.000 0.320 114 G C -0.281 174.619 174.900 -0.000 0.000 1.137 114 G CA 0.602 45.702 45.100 0.001 0.000 0.984 114 G HN 0.884 nan 8.290 nan 0.000 0.462 115 E N 0.190 120.390 120.200 -0.000 0.000 8.880 115 E HA -0.195 4.155 4.350 -0.000 0.000 0.183 115 E C 0.681 177.280 176.600 -0.002 0.000 1.450 115 E CA 1.810 58.210 56.400 -0.001 0.000 2.521 115 E CB -0.559 29.141 29.700 -0.001 0.000 1.229 115 E HN 1.113 nan 8.360 nan 0.000 0.443 116 V N -5.226 114.686 119.914 -0.002 0.000 6.182 116 V HA 0.654 4.774 4.120 -0.000 0.000 0.066 116 V C 0.688 176.780 176.094 -0.003 0.000 0.823 116 V CA 0.883 63.181 62.300 -0.003 0.000 1.135 116 V CB 0.624 32.444 31.823 -0.004 0.000 2.051 116 V HN 1.052 nan 8.190 nan 0.000 0.544 117 T N -3.171 111.381 114.554 -0.003 0.000 3.750 117 T HA 0.195 4.545 4.350 -0.000 0.000 0.210 117 T C 0.742 175.440 174.700 -0.003 0.000 0.699 117 T CA 1.958 64.056 62.100 -0.003 0.000 1.027 117 T CB 0.194 69.060 68.868 -0.004 0.000 0.856 117 T HN 1.033 nan 8.240 nan 0.000 0.334 118 T N 0.647 115.199 114.554 -0.004 0.000 3.862 118 T HA 0.200 4.550 4.350 -0.000 0.000 0.336 118 T C -2.883 171.815 174.700 -0.004 0.000 0.879 118 T CA 0.265 62.362 62.100 -0.003 0.000 1.162 118 T CB -0.654 68.212 68.868 -0.003 0.000 1.015 118 T HN 0.351 nan 8.240 nan 0.000 0.597 119 P HA 0.575 nan 4.420 nan 0.000 0.280 119 P C -1.389 175.907 177.300 -0.006 0.000 1.300 119 P CA -0.013 63.084 63.100 -0.005 0.000 0.785 119 P CB 1.207 32.904 31.700 -0.005 0.000 0.874 120 V N 3.471 123.380 119.914 -0.007 0.000 2.972 120 V HA 0.219 4.339 4.120 -0.000 0.000 0.256 120 V C -1.112 174.975 176.094 -0.011 0.000 1.564 120 V CA -0.290 62.004 62.300 -0.009 0.000 0.895 120 V CB 1.192 33.010 31.823 -0.010 0.000 1.143 120 V HN 0.567 nan 8.190 nan 0.000 0.480 121 T N 3.713 118.260 114.554 -0.012 0.000 2.853 121 T HA 0.681 5.031 4.350 -0.000 0.000 0.317 121 T C -0.416 174.273 174.700 -0.017 0.000 1.059 121 T CA -0.559 61.533 62.100 -0.013 0.000 0.954 121 T CB 1.110 69.972 68.868 -0.011 0.000 0.994 121 T HN 1.022 nan 8.240 nan 0.000 0.479 122 V N 5.119 125.022 119.914 -0.020 0.000 2.277 122 V HA 0.412 4.532 4.120 -0.000 0.000 0.269 122 V C 0.824 176.899 176.094 -0.032 0.000 1.036 122 V CA -1.112 61.172 62.300 -0.028 0.000 0.821 122 V CB -0.531 31.273 31.823 -0.031 0.000 1.052 122 V HN 0.919 nan 8.190 nan 0.000 0.462 123 R N 2.288 122.768 120.500 -0.033 0.000 2.549 123 R HA 0.831 5.171 4.340 -0.000 0.000 0.259 123 R C 0.696 176.963 176.300 -0.055 0.000 1.095 123 R CA -0.139 55.937 56.100 -0.040 0.000 1.148 123 R CB 0.690 30.972 30.300 -0.030 0.000 1.181 123 R HN 0.882 nan 8.270 nan 0.000 0.571 124 G N 0.197 108.952 108.800 -0.074 0.000 2.155 124 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.135 124 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.135 124 G C -0.419 174.380 174.900 -0.168 0.000 1.023 124 G CA -0.470 44.569 45.100 -0.102 0.000 0.688 124 G HN 1.088 nan 8.290 nan 0.000 0.499 125 L N -4.064 117.059 121.223 -0.168 0.000 0.651 125 L HA 0.193 4.533 4.340 -0.000 0.000 0.358 125 L C -0.054 176.648 176.870 -0.280 0.000 1.004 125 L CA 0.750 55.437 54.840 -0.255 0.000 1.222 125 L CB -1.071 40.724 42.059 -0.441 0.000 0.111 125 L HN 1.771 nan 8.230 nan 0.000 0.117 126 R N 0.017 120.418 120.500 -0.165 0.000 1.050 126 R HA 0.161 4.501 4.340 -0.000 0.000 0.427 126 R C -1.048 175.234 176.300 -0.030 0.000 1.355 126 R CA 0.707 56.769 56.100 -0.064 0.000 1.110 126 R CB -0.915 29.320 30.300 -0.108 0.000 3.300 126 R HN 1.987 nan 8.270 nan 0.000 0.509 127 V N 0.828 120.750 119.914 0.014 0.000 2.789 127 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 127 V C 0.595 176.706 176.094 0.029 0.000 1.073 127 V CA -0.507 61.800 62.300 0.012 0.000 0.921 127 V CB 2.294 34.120 31.823 0.006 0.000 1.009 127 V HN 0.810 nan 8.190 nan 0.000 0.426 128 T N -0.145 114.423 114.554 0.023 0.000 2.909 128 T HA 0.323 4.673 4.350 -0.000 0.000 0.289 128 T C 0.952 175.663 174.700 0.020 0.000 1.005 128 T CA -0.292 61.824 62.100 0.026 0.000 1.084 128 T CB 1.684 70.565 68.868 0.023 0.000 0.975 128 T HN 0.879 nan 8.240 nan 0.000 0.509 129 K N 1.838 122.250 120.400 0.020 0.000 2.108 129 K HA -0.281 4.039 4.320 -0.000 0.000 0.219 129 K C 2.270 178.877 176.600 0.012 0.000 1.054 129 K CA 2.329 58.626 56.287 0.016 0.000 0.945 129 K CB -0.934 31.575 32.500 0.015 0.000 0.728 129 K HN 0.840 nan 8.250 nan 0.000 0.462 130 G N -0.545 108.262 108.800 0.011 0.000 2.404 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.213 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.213 130 G C 1.547 176.451 174.900 0.007 0.000 1.189 130 G CA 0.783 45.889 45.100 0.008 0.000 0.796 130 G HN 0.464 nan 8.290 nan 0.000 0.532 131 A N 0.775 123.599 122.820 0.007 0.000 2.032 131 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 131 A C 2.293 179.878 177.584 0.002 0.000 1.165 131 A CA 2.267 54.306 52.037 0.003 0.000 0.645 131 A CB -0.423 18.579 19.000 0.003 0.000 0.807 131 A HN 0.320 nan 8.150 nan 0.000 0.453 132 R N 0.154 120.657 120.500 0.004 0.000 2.094 132 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 132 R C 2.137 178.439 176.300 0.002 0.000 1.137 132 R CA 2.331 58.433 56.100 0.004 0.000 0.943 132 R CB -0.851 29.453 30.300 0.007 0.000 0.850 132 R HN 0.417 nan 8.270 nan 0.000 0.433 133 A N -0.323 122.499 122.820 0.003 0.000 1.935 133 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 133 A C 2.319 179.904 177.584 0.002 0.000 1.178 133 A CA 1.156 53.195 52.037 0.003 0.000 0.640 133 A CB -0.862 18.140 19.000 0.004 0.000 0.825 133 A HN 0.458 nan 8.150 nan 0.000 0.447 134 A N 0.392 123.213 122.820 0.002 0.000 1.917 134 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 134 A C 1.581 179.165 177.584 -0.001 0.000 1.182 134 A CA 1.571 53.609 52.037 0.001 0.000 0.633 134 A CB -0.632 18.368 19.000 0.001 0.000 0.819 134 A HN 0.511 nan 8.150 nan 0.000 0.448 135 I N -0.567 120.002 120.570 -0.002 0.000 3.862 135 I HA 0.096 4.266 4.170 -0.000 0.000 0.328 135 I C 1.382 177.498 176.117 -0.003 0.000 1.474 135 I CA 0.171 61.469 61.300 -0.003 0.000 1.215 135 I CB -0.034 37.963 38.000 -0.006 0.000 1.183 135 I HN 0.264 nan 8.210 nan 0.000 0.413 136 E N 2.476 122.676 120.200 -0.001 0.000 2.230 136 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 136 E C 1.705 178.304 176.600 -0.001 0.000 0.987 136 E CA 0.419 56.819 56.400 -0.001 0.000 0.841 136 E CB 0.198 29.898 29.700 0.000 0.000 0.783 136 E HN 0.451 nan 8.360 nan 0.000 0.481 137 A N 0.139 122.959 122.820 -0.001 0.000 2.900 137 A HA 0.552 4.872 4.320 -0.000 0.000 0.246 137 A C 0.282 177.865 177.584 -0.003 0.000 1.725 137 A CA 0.707 52.743 52.037 -0.002 0.000 1.400 137 A CB -1.197 17.802 19.000 -0.002 0.000 0.973 137 A HN 0.299 nan 8.150 nan 0.000 0.635 138 A N -1.026 121.792 122.820 -0.003 0.000 3.828 138 A HA 0.627 4.947 4.320 -0.000 0.000 0.260 138 A C 0.021 177.602 177.584 -0.004 0.000 0.983 138 A CA -0.037 51.997 52.037 -0.004 0.000 0.549 138 A CB -0.414 18.583 19.000 -0.005 0.000 1.718 138 A HN 1.506 nan 8.150 nan 0.000 0.841 139 G N -0.393 108.403 108.800 -0.006 0.000 2.744 139 G HA2 0.542 4.502 3.960 -0.000 0.000 0.309 139 G HA3 0.542 4.502 3.960 -0.000 0.000 0.309 139 G C 0.752 175.648 174.900 -0.008 0.000 1.328 139 G CA 0.820 45.916 45.100 -0.006 0.000 1.034 139 G HN 1.757 nan 8.290 nan 0.000 0.518 140 G N 1.433 110.229 108.800 -0.007 0.000 2.462 140 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 140 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 140 G C 1.498 176.391 174.900 -0.011 0.000 1.121 140 G CA 1.113 46.208 45.100 -0.008 0.000 0.758 140 G HN 0.680 nan 8.290 nan 0.000 0.559 141 K N 0.092 120.487 120.400 -0.010 0.000 1.783 141 K HA -0.331 3.989 4.320 -0.000 0.000 0.115 141 K C 0.918 177.510 176.600 -0.013 0.000 1.071 141 K CA 2.013 58.294 56.287 -0.011 0.000 0.377 141 K CB -1.326 31.166 32.500 -0.014 0.000 0.613 141 K HN 1.425 nan 8.250 nan 0.000 0.922 142 I N -1.395 119.163 120.570 -0.020 0.000 6.943 142 I HA -0.128 4.042 4.170 -0.000 0.000 0.126 142 I C -0.520 175.585 176.117 -0.021 0.000 1.832 142 I CA 0.759 62.043 61.300 -0.027 0.000 2.037 142 I CB -0.513 37.473 38.000 -0.024 0.000 3.569 142 I HN 0.503 nan 8.210 nan 0.000 0.169 143 E N 8.094 128.277 120.200 -0.028 0.000 2.166 143 E HA 0.642 4.992 4.350 -0.000 0.000 0.275 143 E C -1.005 175.577 176.600 -0.030 0.000 0.941 143 E CA -0.178 56.210 56.400 -0.020 0.000 0.784 143 E CB 1.985 31.674 29.700 -0.017 0.000 1.115 143 E HN 0.785 nan 8.360 nan 0.000 0.399 144 E N 0.000 120.194 120.200 -0.010 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 144 E CB 0.000 29.718 29.700 0.030 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440