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 1sxc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 T N -1.651 112.927 114.554 0.041 0.000 2.985 2 T HA 0.407 4.757 4.350 0.000 0.000 0.254 2 T C 0.385 175.129 174.700 0.073 0.000 1.021 2 T CA 0.373 62.504 62.100 0.051 0.000 0.957 2 T CB -0.053 68.840 68.868 0.042 0.000 1.047 2 T HN 0.575 nan 8.240 nan 0.000 0.511 3 K N 0.662 121.110 120.400 0.079 0.000 2.501 3 K HA 0.783 5.103 4.320 0.000 0.000 0.252 3 K C -1.491 175.188 176.600 0.131 0.000 0.934 3 K CA -0.732 55.627 56.287 0.119 0.000 0.797 3 K CB 2.717 35.279 32.500 0.103 0.000 1.270 3 K HN 0.231 nan 8.250 nan 0.000 0.431 4 A N 1.349 124.299 122.820 0.215 0.000 2.527 4 A HA 0.857 5.177 4.320 0.000 0.000 0.293 4 A C -1.595 176.198 177.584 0.348 0.000 1.117 4 A CA -0.744 51.409 52.037 0.193 0.000 0.723 4 A CB 2.105 21.125 19.000 0.034 0.000 1.313 4 A HN 0.398 nan 8.150 nan 0.000 0.411 5 V N -0.769 119.296 119.914 0.251 0.000 3.147 5 V HA 0.716 4.836 4.120 0.000 0.000 0.306 5 V C -1.509 174.676 176.094 0.151 0.000 1.209 5 V CA -0.309 62.100 62.300 0.181 0.000 1.023 5 V CB 1.837 33.705 31.823 0.074 0.000 1.059 5 V HN 1.701 nan 8.190 nan 0.000 0.435 6 C N 4.757 124.120 119.300 0.106 0.000 2.701 6 C HA 0.779 5.239 4.460 0.000 0.000 0.336 6 C C -1.009 173.991 174.990 0.016 0.000 1.123 6 C CA -0.299 58.780 59.018 0.101 0.000 1.326 6 C CB 0.943 28.831 27.740 0.246 0.000 1.833 6 C HN 0.841 nan 8.230 nan 0.000 0.473 7 V N 7.210 127.128 119.914 0.007 0.000 2.370 7 V HA 0.438 4.558 4.120 0.000 0.000 0.283 7 V C -0.088 176.008 176.094 0.004 0.000 1.023 7 V CA -0.256 62.039 62.300 -0.008 0.000 0.857 7 V CB 1.387 33.204 31.823 -0.009 0.000 0.985 7 V HN 0.738 nan 8.190 nan 0.000 0.443 8 L N 5.887 127.114 121.223 0.005 0.000 2.292 8 L HA 0.624 4.965 4.340 0.000 0.000 0.284 8 L C 0.041 176.906 176.870 -0.008 0.000 1.065 8 L CA -0.178 54.666 54.840 0.006 0.000 0.806 8 L CB 0.936 43.008 42.059 0.020 0.000 1.175 8 L HN 0.546 nan 8.230 nan 0.000 0.431 9 K N 1.298 121.690 120.400 -0.013 0.000 2.532 9 K HA 0.817 5.137 4.320 0.000 0.000 0.265 9 K C -0.481 176.107 176.600 -0.022 0.000 0.948 9 K CA -0.712 55.565 56.287 -0.016 0.000 0.842 9 K CB 2.654 35.146 32.500 -0.013 0.000 1.392 9 K HN 0.718 nan 8.250 nan 0.000 0.436 10 G N -0.096 108.691 108.800 -0.021 0.000 2.815 10 G HA2 0.149 4.110 3.960 0.000 0.000 0.305 10 G HA3 0.149 4.110 3.960 0.000 0.000 0.305 10 G C -0.647 174.243 174.900 -0.016 0.000 1.277 10 G CA -0.428 44.658 45.100 -0.022 0.000 0.795 10 G HN 0.504 nan 8.290 nan 0.000 0.528 11 D N -0.243 120.149 120.400 -0.013 0.000 2.277 11 D HA 0.120 4.760 4.640 0.000 0.000 0.208 11 D C 1.583 177.878 176.300 -0.008 0.000 0.962 11 D CA 1.163 55.158 54.000 -0.009 0.000 0.865 11 D CB 0.269 41.066 40.800 -0.005 0.000 0.939 11 D HN 0.417 nan 8.370 nan 0.000 0.510 12 G N 0.857 109.651 108.800 -0.010 0.000 2.782 12 G HA2 0.283 4.243 3.960 0.000 0.000 0.201 12 G HA3 0.283 4.243 3.960 0.000 0.000 0.201 12 G C -1.575 173.317 174.900 -0.013 0.000 1.374 12 G CA -0.449 44.646 45.100 -0.009 0.000 1.039 12 G HN -0.057 nan 8.290 nan 0.000 0.576 13 P HA 0.133 nan 4.420 nan 0.000 0.245 13 P C 0.212 177.495 177.300 -0.028 0.000 1.206 13 P CA -0.010 63.079 63.100 -0.019 0.000 0.781 13 P CB 0.225 31.915 31.700 -0.016 0.000 0.994 14 V N 3.136 123.028 119.914 -0.036 0.000 2.521 14 V HA 0.101 4.221 4.120 0.000 0.000 0.286 14 V C 0.645 176.716 176.094 -0.040 0.000 1.034 14 V CA 0.397 62.666 62.300 -0.051 0.000 1.045 14 V CB 0.077 31.857 31.823 -0.070 0.000 0.974 14 V HN 0.315 nan 8.190 nan 0.000 0.480 15 Q N 4.117 123.893 119.800 -0.040 0.000 2.534 15 Q HA 0.854 5.194 4.340 0.000 0.000 0.290 15 Q C -0.526 175.456 176.000 -0.030 0.000 0.991 15 Q CA -0.788 54.998 55.803 -0.029 0.000 0.783 15 Q CB 2.852 31.577 28.738 -0.022 0.000 1.470 15 Q HN 0.806 nan 8.270 nan 0.000 0.406 16 G N 0.070 108.857 108.800 -0.022 0.000 2.356 16 G HA2 0.507 4.468 3.960 0.000 0.000 0.294 16 G HA3 0.507 4.468 3.960 0.000 0.000 0.294 16 G C -1.642 173.241 174.900 -0.028 0.000 1.423 16 G CA -0.475 44.609 45.100 -0.027 0.000 0.806 16 G HN 0.515 nan 8.290 nan 0.000 0.527 17 T N 1.092 115.617 114.554 -0.049 0.000 2.879 17 T HA 0.590 4.940 4.350 0.000 0.000 0.290 17 T C -0.559 174.039 174.700 -0.169 0.000 0.993 17 T CA -0.397 61.638 62.100 -0.107 0.000 0.975 17 T CB 1.142 69.944 68.868 -0.110 0.000 0.981 17 T HN 0.431 nan 8.240 nan 0.000 0.439 18 I N 3.652 124.096 120.570 -0.210 0.000 2.433 18 I HA 0.407 4.577 4.170 0.000 0.000 0.292 18 I C 0.109 175.944 176.117 -0.470 0.000 1.001 18 I CA -0.797 60.346 61.300 -0.262 0.000 1.119 18 I CB 1.562 39.486 38.000 -0.126 0.000 1.289 18 I HN 0.617 nan 8.210 nan 0.000 0.438 19 H N 5.445 124.369 119.070 -0.242 0.000 2.573 19 H HA 0.574 5.130 4.556 0.000 0.000 0.351 19 H C -1.237 173.862 175.328 -0.382 0.000 1.163 19 H CA -0.330 55.630 56.048 -0.147 0.000 1.205 19 H CB 2.190 31.918 29.762 -0.056 0.000 1.605 19 H HN 0.263 nan 8.280 nan 0.000 0.525 20 F N 0.428 120.478 119.950 0.168 0.000 2.540 20 F HA 0.314 4.841 4.527 0.000 0.000 0.317 20 F C 0.244 176.101 175.800 0.094 0.000 1.104 20 F CA -0.706 57.361 58.000 0.111 0.000 0.913 20 F CB 2.221 41.266 39.000 0.076 0.000 1.170 20 F HN 0.443 nan 8.300 nan 0.000 0.450 21 E N 1.532 121.868 120.200 0.225 0.000 2.278 21 E HA 0.701 5.051 4.350 0.000 0.000 0.272 21 E C -1.505 175.165 176.600 0.117 0.000 0.890 21 E CA -0.916 55.570 56.400 0.144 0.000 0.770 21 E CB 1.796 31.549 29.700 0.089 0.000 1.212 21 E HN 0.779 nan 8.360 nan 0.000 0.415 22 A N 4.868 127.746 122.820 0.097 0.000 2.396 22 A HA 0.306 4.626 4.320 0.000 0.000 0.279 22 A C -0.456 177.161 177.584 0.055 0.000 1.165 22 A CA -0.076 52.006 52.037 0.075 0.000 0.824 22 A CB 0.132 19.171 19.000 0.065 0.000 1.100 22 A HN 0.493 nan 8.150 nan 0.000 0.516 23 K N 2.922 123.350 120.400 0.047 0.000 2.507 23 K HA 0.522 4.842 4.320 0.000 0.000 0.253 23 K C 0.805 177.422 176.600 0.028 0.000 0.969 23 K CA 0.226 56.533 56.287 0.034 0.000 0.908 23 K CB 1.511 34.029 32.500 0.030 0.000 1.127 23 K HN 1.290 nan 8.250 nan 0.000 0.437 24 G N 3.016 111.830 108.800 0.024 0.000 2.536 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 24 G C 0.088 175.000 174.900 0.021 0.000 1.152 24 G CA 0.180 45.291 45.100 0.019 0.000 0.970 24 G HN 0.664 nan 8.290 nan 0.000 0.549 25 D N 1.067 121.477 120.400 0.016 0.000 2.340 25 D HA 0.299 4.940 4.640 0.000 0.000 0.217 25 D C 0.989 177.299 176.300 0.015 0.000 1.081 25 D CA 1.206 55.215 54.000 0.014 0.000 0.842 25 D CB 0.724 41.528 40.800 0.006 0.000 0.934 25 D HN 0.391 nan 8.370 nan 0.000 0.511 26 T N -0.432 114.135 114.554 0.023 0.000 2.883 26 T HA 0.500 4.851 4.350 0.000 0.000 0.284 26 T C -0.975 173.757 174.700 0.052 0.000 1.041 26 T CA -0.560 61.558 62.100 0.030 0.000 1.007 26 T CB 1.991 70.873 68.868 0.023 0.000 1.220 26 T HN -0.331 nan 8.240 nan 0.000 0.552 27 V N 2.194 122.150 119.914 0.070 0.000 2.487 27 V HA 0.539 4.659 4.120 0.000 0.000 0.298 27 V C -0.451 175.709 176.094 0.109 0.000 1.028 27 V CA -0.727 61.639 62.300 0.110 0.000 0.860 27 V CB 1.738 33.653 31.823 0.153 0.000 0.991 27 V HN 0.694 nan 8.190 nan 0.000 0.427 28 V N 5.677 125.651 119.914 0.100 0.000 2.394 28 V HA 0.441 4.561 4.120 0.000 0.000 0.282 28 V C -0.145 175.982 176.094 0.054 0.000 1.031 28 V CA -0.469 61.871 62.300 0.067 0.000 0.881 28 V CB 1.797 33.646 31.823 0.043 0.000 0.982 28 V HN 0.624 nan 8.190 nan 0.000 0.451 29 V N 4.940 124.864 119.914 0.017 0.000 2.384 29 V HA 0.692 4.812 4.120 0.000 0.000 0.287 29 V C 0.266 176.307 176.094 -0.087 0.000 1.020 29 V CA -0.292 61.945 62.300 -0.105 0.000 0.850 29 V CB 1.573 33.378 31.823 -0.031 0.000 0.987 29 V HN 1.042 nan 8.190 nan 0.000 0.436 30 T N 1.103 115.586 114.554 -0.118 0.000 2.887 30 T HA 1.003 5.353 4.350 0.000 0.000 0.292 30 T C -0.036 174.639 174.700 -0.043 0.000 1.087 30 T CA -0.167 61.900 62.100 -0.056 0.000 1.009 30 T CB 2.328 71.187 68.868 -0.015 0.000 1.203 30 T HN 1.521 nan 8.240 nan 0.000 0.518 31 G N 0.219 109.004 108.800 -0.025 0.000 2.339 31 G HA2 0.502 4.462 3.960 0.000 0.000 0.275 31 G HA3 0.502 4.462 3.960 0.000 0.000 0.275 31 G C -0.930 173.938 174.900 -0.053 0.000 1.323 31 G CA -0.057 45.037 45.100 -0.008 0.000 0.927 31 G HN 2.042 nan 8.290 nan 0.000 0.486 32 S N -1.423 114.241 115.700 -0.060 0.000 2.547 32 S HA 0.804 5.275 4.470 0.000 0.000 0.270 32 S C -1.287 173.266 174.600 -0.078 0.000 1.150 32 S CA -0.734 57.422 58.200 -0.075 0.000 0.850 32 S CB 1.835 65.008 63.200 -0.045 0.000 1.118 32 S HN 1.251 nan 8.310 nan 0.000 0.461 33 I N 1.978 122.493 120.570 -0.093 0.000 2.569 33 I HA 0.567 4.737 4.170 0.000 0.000 0.290 33 I C -0.051 176.017 176.117 -0.081 0.000 1.088 33 I CA -0.535 60.713 61.300 -0.087 0.000 1.047 33 I CB 2.681 40.611 38.000 -0.117 0.000 1.237 33 I HN 0.971 nan 8.210 nan 0.000 0.421 34 T N 0.425 114.940 114.554 -0.066 0.000 2.940 34 T HA 0.715 5.065 4.350 0.000 0.000 0.288 34 T C 0.781 175.443 174.700 -0.064 0.000 1.045 34 T CA -0.081 61.985 62.100 -0.057 0.000 1.018 34 T CB 1.777 70.622 68.868 -0.038 0.000 1.151 34 T HN 1.167 nan 8.240 nan 0.000 0.529 35 G N 0.104 108.873 108.800 -0.052 0.000 2.143 35 G HA2 -0.179 3.781 3.960 0.000 0.000 0.249 35 G HA3 -0.179 3.781 3.960 0.000 0.000 0.249 35 G C -0.110 174.749 174.900 -0.068 0.000 0.981 35 G CA 0.214 45.285 45.100 -0.048 0.000 0.665 35 G HN 0.845 nan 8.290 nan 0.000 0.528 36 L N 1.265 122.429 121.223 -0.098 0.000 2.399 36 L HA 0.597 4.937 4.340 0.000 0.000 0.265 36 L C 1.530 178.391 176.870 -0.015 0.000 1.089 36 L CA -0.289 54.457 54.840 -0.156 0.000 0.802 36 L CB 1.137 43.018 42.059 -0.298 0.000 1.180 36 L HN 0.345 nan 8.230 nan 0.000 0.454 37 T N -1.854 112.750 114.554 0.084 0.000 2.899 37 T HA 0.135 4.485 4.350 0.000 0.000 0.295 37 T C 0.011 174.849 174.700 0.230 0.000 1.033 37 T CA -0.783 61.411 62.100 0.156 0.000 1.084 37 T CB 1.076 70.049 68.868 0.175 0.000 0.979 37 T HN 0.597 nan 8.240 nan 0.000 0.532 38 E N 0.637 120.908 120.200 0.120 0.000 2.437 38 E HA 0.388 4.739 4.350 0.000 0.000 0.263 38 E C 0.817 177.457 176.600 0.066 0.000 1.030 38 E CA 0.944 57.397 56.400 0.088 0.000 0.934 38 E CB -0.326 29.399 29.700 0.042 0.000 0.943 38 E HN 1.152 nan 8.360 nan 0.000 0.444 39 G N 3.403 112.228 108.800 0.043 0.000 2.483 39 G HA2 -0.171 3.789 3.960 0.000 0.000 0.521 39 G HA3 -0.171 3.789 3.960 0.000 0.000 0.521 39 G C -1.230 173.627 174.900 -0.072 0.000 1.278 39 G CA -0.415 44.665 45.100 -0.033 0.000 0.965 39 G HN 0.613 nan 8.290 nan 0.000 0.504 40 D N 1.041 121.349 120.400 -0.152 0.000 2.345 40 D HA 0.595 5.235 4.640 0.000 0.000 0.247 40 D C 0.242 176.328 176.300 -0.357 0.000 1.108 40 D CA 0.506 54.421 54.000 -0.141 0.000 0.894 40 D CB 0.426 41.185 40.800 -0.068 0.000 1.203 40 D HN 0.436 nan 8.370 nan 0.000 0.430 41 H N -0.009 119.085 119.070 0.040 0.000 2.759 41 H HA 0.375 4.931 4.556 0.001 0.000 0.354 41 H C 0.356 175.742 175.328 0.097 0.000 1.074 41 H CA -0.825 55.266 56.048 0.071 0.000 1.226 41 H CB 1.809 31.603 29.762 0.053 0.000 1.648 41 H HN 0.433 nan 8.280 nan 0.000 0.529 42 G N 1.615 110.539 108.800 0.207 0.000 2.353 42 G HA2 0.176 4.136 3.960 0.000 0.000 0.239 42 G HA3 0.176 4.136 3.960 0.000 0.000 0.239 42 G C -0.931 173.988 174.900 0.031 0.000 1.295 42 G CA 0.135 45.288 45.100 0.088 0.000 0.884 42 G HN 0.373 nan 8.290 nan 0.000 0.537 43 F N 2.962 122.701 119.950 -0.352 0.000 2.659 43 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 43 F C -0.309 175.424 175.800 -0.113 0.000 1.168 43 F CA -0.956 56.944 58.000 -0.167 0.000 1.003 43 F CB 0.950 39.941 39.000 -0.016 0.000 1.267 43 F HN 0.633 nan 8.300 nan 0.000 0.463 44 H N 2.651 121.685 119.070 -0.059 0.000 2.946 44 H HA 0.677 5.234 4.556 0.000 0.000 0.365 44 H C -1.267 173.988 175.328 -0.122 0.000 1.197 44 H CA -1.564 54.393 56.048 -0.152 0.000 1.131 44 H CB 2.215 31.835 29.762 -0.237 0.000 1.849 44 H HN 0.196 nan 8.280 nan 0.000 0.555 45 V N 2.539 122.457 119.914 0.005 0.000 2.383 45 V HA 0.101 4.222 4.120 0.000 0.000 0.275 45 V C 0.143 176.278 176.094 0.068 0.000 1.036 45 V CA -0.453 61.870 62.300 0.038 0.000 0.889 45 V CB 0.277 32.125 31.823 0.042 0.000 0.985 45 V HN 0.688 nan 8.190 nan 0.000 0.459 46 H N 3.046 122.147 119.070 0.051 0.000 2.482 46 H HA 0.191 4.747 4.556 0.000 0.000 0.344 46 H C 0.727 176.010 175.328 -0.075 0.000 1.151 46 H CA -0.291 55.809 56.048 0.086 0.000 1.300 46 H CB 2.144 31.980 29.762 0.125 0.000 1.494 46 H HN 0.685 nan 8.280 nan 0.000 0.542 47 Q N 2.049 121.779 119.800 -0.116 0.000 2.050 47 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 47 Q C -0.397 175.265 176.000 -0.563 0.000 0.980 47 Q CA 1.412 56.953 55.803 -0.435 0.000 0.840 47 Q CB 0.247 28.539 28.738 -0.744 0.000 0.898 47 Q HN 0.326 nan 8.270 nan 0.000 0.424 48 F N -0.961 118.996 119.950 0.012 0.000 2.422 48 F HA 0.425 4.952 4.527 0.000 0.000 0.333 48 F C 0.927 176.708 175.800 -0.032 0.000 1.095 48 F CA -0.906 57.081 58.000 -0.023 0.000 1.038 48 F CB 1.437 40.435 39.000 -0.002 0.000 1.156 48 F HN -0.075 nan 8.300 nan 0.000 0.483 49 G N 1.162 110.045 108.800 0.139 0.000 3.741 49 G HA2 0.094 4.054 3.960 0.000 0.000 0.263 49 G HA3 0.094 4.054 3.960 0.000 0.000 0.263 49 G C -0.791 174.144 174.900 0.059 0.000 1.175 49 G CA -0.165 44.965 45.100 0.049 0.000 1.642 49 G HN 0.499 nan 8.290 nan 0.000 0.644 50 D N 0.406 120.863 120.400 0.095 0.000 2.441 50 D HA 0.190 4.830 4.640 0.000 0.000 0.231 50 D C 0.154 176.474 176.300 0.033 0.000 1.073 50 D CA -0.634 53.394 54.000 0.047 0.000 0.850 50 D CB 0.899 41.717 40.800 0.030 0.000 1.062 50 D HN -0.017 nan 8.370 nan 0.000 0.524 51 N N 1.535 120.241 118.700 0.011 0.000 2.273 51 N HA -0.010 4.730 4.740 0.000 0.000 0.231 51 N C 1.452 176.959 175.510 -0.004 0.000 1.134 51 N CA 0.127 53.179 53.050 0.002 0.000 0.856 51 N CB 0.615 39.100 38.487 -0.003 0.000 1.068 51 N HN 0.498 nan 8.380 nan 0.000 0.510 52 T N -1.983 112.567 114.554 -0.007 0.000 2.833 52 T HA -0.125 4.226 4.350 0.000 0.000 0.269 52 T C 0.944 175.639 174.700 -0.009 0.000 1.054 52 T CA 1.148 63.241 62.100 -0.012 0.000 1.135 52 T CB -0.057 68.799 68.868 -0.020 0.000 0.869 52 T HN 0.176 nan 8.240 nan 0.000 0.466 53 Q N 1.378 121.175 119.800 -0.006 0.000 2.490 53 Q HA 0.498 4.838 4.340 0.000 0.000 0.397 53 Q C 0.975 176.973 176.000 -0.003 0.000 0.937 53 Q CA -0.260 55.541 55.803 -0.004 0.000 1.108 53 Q CB 0.706 29.444 28.738 -0.001 0.000 1.336 53 Q HN 0.669 nan 8.270 nan 0.000 0.410 54 G N 0.287 109.083 108.800 -0.006 0.000 2.564 54 G HA2 -0.359 3.601 3.960 0.000 0.000 0.273 54 G HA3 -0.359 3.601 3.960 0.000 0.000 0.273 54 G C 0.755 175.646 174.900 -0.016 0.000 1.242 54 G CA -0.069 45.024 45.100 -0.011 0.000 0.951 54 G HN 0.501 nan 8.290 nan 0.000 0.564 55 c N 0.331 118.912 118.600 -0.030 0.000 2.472 55 c HA 0.167 4.737 4.570 0.000 0.000 0.278 55 c C 3.079 177.143 174.090 -0.044 0.000 1.447 55 c CA 1.601 57.897 56.329 -0.056 0.000 1.773 55 c CB -1.585 40.867 42.510 -0.097 0.000 1.793 55 c HN 0.824 nan 8.230 nan 0.000 0.544 56 T N 1.772 116.319 114.554 -0.012 0.000 2.746 56 T HA -0.144 4.206 4.350 0.000 0.000 0.267 56 T C 1.914 176.641 174.700 0.045 0.000 1.039 56 T CA 2.095 64.203 62.100 0.014 0.000 1.142 56 T CB -0.313 68.565 68.868 0.017 0.000 0.866 56 T HN 0.769 nan 8.240 nan 0.000 0.444 57 S N 1.377 117.101 115.700 0.041 0.000 2.603 57 S HA 0.266 4.737 4.470 0.000 0.000 0.229 57 S C 2.139 176.826 174.600 0.146 0.000 0.972 57 S CA 0.449 58.688 58.200 0.064 0.000 0.935 57 S CB -0.331 62.882 63.200 0.021 0.000 0.769 57 S HN 0.481 nan 8.310 nan 0.000 0.536 58 A N 1.559 124.457 122.820 0.131 0.000 2.121 58 A HA 0.463 4.783 4.320 0.000 0.000 0.218 58 A C 1.603 179.369 177.584 0.304 0.000 1.154 58 A CA 0.782 52.928 52.037 0.182 0.000 0.679 58 A CB -1.275 17.760 19.000 0.058 0.000 0.795 58 A HN 1.437 nan 8.150 nan 0.000 0.458 59 G N -1.141 107.849 108.800 0.316 0.000 2.681 59 G HA2 -0.130 3.831 3.960 0.000 0.000 0.220 59 G HA3 -0.130 3.831 3.960 0.000 0.000 0.220 59 G C -2.514 172.553 174.900 0.280 0.000 1.353 59 G CA -0.223 45.077 45.100 0.333 0.000 0.872 59 G HN 0.505 nan 8.290 nan 0.000 0.557 60 P HA 0.315 nan 4.420 nan 0.000 0.302 60 P C -0.170 177.034 177.300 -0.161 0.000 1.307 60 P CA -0.468 62.609 63.100 -0.038 0.000 0.754 60 P CB 0.413 32.036 31.700 -0.129 0.000 1.298 61 H N -1.382 117.429 119.070 -0.432 0.000 2.732 61 H HA 0.092 4.648 4.556 0.000 0.000 0.351 61 H C 0.024 175.172 175.328 -0.300 0.000 1.090 61 H CA -0.696 55.057 56.048 -0.492 0.000 1.431 61 H CB 0.023 29.483 29.762 -0.504 0.000 1.447 61 H HN 0.253 nan 8.280 nan 0.000 0.582 62 F N 3.361 123.198 119.950 -0.188 0.000 2.571 62 F HA -0.023 4.504 4.527 0.000 0.000 0.384 62 F C 0.087 175.814 175.800 -0.123 0.000 1.058 62 F CA -0.354 57.542 58.000 -0.172 0.000 1.200 62 F CB -0.206 38.722 39.000 -0.119 0.000 1.077 62 F HN 0.500 nan 8.300 nan 0.000 0.558 63 N N 7.973 126.466 118.700 -0.344 0.000 2.697 63 N HA 0.288 5.028 4.740 0.000 0.000 0.253 63 N C -2.160 173.176 175.510 -0.290 0.000 1.604 63 N CA -1.316 51.540 53.050 -0.323 0.000 0.772 63 N CB 0.657 38.989 38.487 -0.259 0.000 1.267 63 N HN 0.255 nan 8.380 nan 0.000 0.510 64 P HA -0.025 nan 4.420 nan 0.000 0.223 64 P C 0.811 178.027 177.300 -0.141 0.000 1.151 64 P CA 0.679 63.620 63.100 -0.266 0.000 0.787 64 P CB 0.627 32.096 31.700 -0.384 0.000 0.788 65 L N -0.848 120.316 121.223 -0.098 0.000 2.607 65 L HA 0.154 4.494 4.340 0.000 0.000 0.228 65 L C 0.393 177.256 176.870 -0.013 0.000 1.123 65 L CA -0.062 54.763 54.840 -0.025 0.000 0.890 65 L CB -0.565 41.504 42.059 0.017 0.000 1.103 65 L HN -0.179 nan 8.230 nan 0.000 0.468 66 S N 0.581 116.271 115.700 -0.016 0.000 3.628 66 S HA -0.174 4.296 4.470 0.000 0.000 0.373 66 S C 0.249 174.871 174.600 0.038 0.000 0.968 66 S CA 0.890 59.096 58.200 0.010 0.000 1.215 66 S CB -1.306 61.894 63.200 0.001 0.000 0.912 66 S HN 0.455 nan 8.310 nan 0.000 0.495 67 K N 0.444 120.889 120.400 0.075 0.000 2.288 67 K HA 0.499 4.819 4.320 0.000 0.000 0.234 67 K C 0.398 177.047 176.600 0.082 0.000 1.037 67 K CA -0.993 55.321 56.287 0.046 0.000 0.914 67 K CB 0.995 33.495 32.500 0.001 0.000 1.197 67 K HN 0.082 nan 8.250 nan 0.000 0.471 68 K N 0.732 121.110 120.400 -0.038 0.000 2.109 68 K HA 0.138 4.458 4.320 0.000 0.000 0.243 68 K C -0.237 176.098 176.600 -0.442 0.000 1.006 68 K CA -0.560 55.675 56.287 -0.085 0.000 0.917 68 K CB 0.706 33.178 32.500 -0.046 0.000 1.081 68 K HN 0.489 nan 8.250 nan 0.000 0.468 69 H N -0.852 117.847 119.070 -0.618 0.000 2.790 69 H HA 0.305 4.861 4.556 0.000 0.000 0.358 69 H C 0.000 175.128 175.328 -0.334 0.000 1.103 69 H CA 1.058 56.671 56.048 -0.724 0.000 1.426 69 H CB 0.745 30.340 29.762 -0.277 0.000 1.424 69 H HN 0.679 nan 8.280 nan 0.000 0.599 70 G N 1.304 109.625 108.800 -0.799 0.000 2.682 70 G HA2 0.473 4.433 3.960 0.000 0.000 0.303 70 G HA3 0.473 4.433 3.960 0.000 0.000 0.303 70 G C -0.535 174.102 174.900 -0.438 0.000 1.341 70 G CA -0.506 44.340 45.100 -0.424 0.000 0.784 70 G HN 0.889 nan 8.290 nan 0.000 0.497 71 G N -0.736 107.942 108.800 -0.203 0.000 2.504 71 G HA2 0.554 4.514 3.960 0.000 0.000 0.288 71 G HA3 0.554 4.514 3.960 0.000 0.000 0.288 71 G C -0.960 173.884 174.900 -0.093 0.000 1.182 71 G CA -0.900 44.135 45.100 -0.109 0.000 0.894 71 G HN 0.334 nan 8.290 nan 0.000 0.521 72 P HA -0.088 nan 4.420 nan 0.000 0.218 72 P C 1.120 178.403 177.300 -0.028 0.000 1.148 72 P CA 1.278 64.367 63.100 -0.018 0.000 0.822 72 P CB 0.292 32.009 31.700 0.027 0.000 0.784 73 K N -1.037 119.347 120.400 -0.027 0.000 2.444 73 K HA 0.060 4.380 4.320 0.000 0.000 0.193 73 K C 0.282 176.858 176.600 -0.040 0.000 1.024 73 K CA 0.018 56.289 56.287 -0.027 0.000 1.077 73 K CB 0.005 32.495 32.500 -0.017 0.000 0.833 73 K HN 0.210 nan 8.250 nan 0.000 0.517 74 D N 0.730 121.096 120.400 -0.057 0.000 2.348 74 D HA -0.024 4.616 4.640 0.000 0.000 0.249 74 D C 0.990 177.250 176.300 -0.066 0.000 1.110 74 D CA 0.002 53.965 54.000 -0.063 0.000 0.967 74 D CB 1.487 42.236 40.800 -0.085 0.000 1.139 74 D HN -0.070 nan 8.370 nan 0.000 0.466 75 E N 0.464 120.628 120.200 -0.059 0.000 2.076 75 E HA -0.156 4.194 4.350 0.000 0.000 0.190 75 E C 0.090 176.650 176.600 -0.067 0.000 0.979 75 E CA 0.913 57.279 56.400 -0.056 0.000 0.807 75 E CB 0.154 29.828 29.700 -0.043 0.000 0.761 75 E HN 0.327 nan 8.360 nan 0.000 0.454 76 E N 0.845 120.999 120.200 -0.076 0.000 2.001 76 E HA 0.212 4.562 4.350 0.000 0.000 0.279 76 E C -0.888 175.623 176.600 -0.148 0.000 1.045 76 E CA -0.342 56.004 56.400 -0.091 0.000 0.833 76 E CB 0.087 29.742 29.700 -0.076 0.000 1.077 76 E HN 0.245 nan 8.360 nan 0.000 0.397 77 R N 2.004 122.405 120.500 -0.166 0.000 2.716 77 R HA 0.447 4.787 4.340 0.000 0.000 0.271 77 R C -0.903 175.289 176.300 -0.180 0.000 1.028 77 R CA -0.945 55.003 56.100 -0.253 0.000 0.883 77 R CB 0.731 30.907 30.300 -0.206 0.000 1.250 77 R HN 0.371 nan 8.270 nan 0.000 0.465 78 H N -0.373 118.622 119.070 -0.125 0.000 2.547 78 H HA 0.160 4.716 4.556 0.000 0.000 0.362 78 H C 1.049 176.298 175.328 -0.131 0.000 1.181 78 H CA -0.747 55.239 56.048 -0.103 0.000 1.376 78 H CB 1.841 31.580 29.762 -0.039 0.000 1.488 78 H HN 0.275 nan 8.280 nan 0.000 0.583 79 V N 1.942 121.829 119.914 -0.046 0.000 2.469 79 V HA -0.199 3.921 4.120 0.000 0.000 0.251 79 V C 2.252 178.355 176.094 0.014 0.000 1.064 79 V CA 2.308 64.562 62.300 -0.077 0.000 1.066 79 V CB -0.707 30.959 31.823 -0.262 0.000 0.667 79 V HN 1.061 nan 8.190 nan 0.000 0.461 80 G N -0.664 108.156 108.800 0.033 0.000 2.848 80 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 80 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 80 G C 0.252 175.118 174.900 -0.057 0.000 1.152 80 G CA -0.032 45.088 45.100 0.035 0.000 0.789 80 G HN 0.464 nan 8.290 nan 0.000 0.531 81 D N 0.890 121.257 120.400 -0.053 0.000 2.383 81 D HA 0.173 4.814 4.640 0.000 0.000 0.245 81 D C 1.020 177.354 176.300 0.056 0.000 1.263 81 D CA 0.053 54.019 54.000 -0.057 0.000 0.936 81 D CB 1.045 41.713 40.800 -0.220 0.000 1.053 81 D HN 0.146 nan 8.370 nan 0.000 0.507 82 L N 1.359 122.686 121.223 0.174 0.000 2.741 82 L HA 0.240 4.580 4.340 0.000 0.000 0.237 82 L C 1.550 178.571 176.870 0.252 0.000 1.178 82 L CA -0.340 54.619 54.840 0.199 0.000 0.973 82 L CB -0.382 41.815 42.059 0.230 0.000 1.255 82 L HN 0.506 nan 8.230 nan 0.000 0.498 83 G N 0.956 109.904 108.800 0.246 0.000 2.528 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.262 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.262 83 G C -0.235 174.808 174.900 0.237 0.000 1.200 83 G CA -0.417 44.811 45.100 0.214 0.000 0.951 83 G HN 0.317 nan 8.290 nan 0.000 0.566 84 N N -0.004 118.793 118.700 0.162 0.000 2.335 84 N HA 0.619 5.360 4.740 0.000 0.000 0.304 84 N C 0.043 175.590 175.510 0.061 0.000 1.135 84 N CA 0.242 53.368 53.050 0.128 0.000 0.817 84 N CB 2.177 40.713 38.487 0.081 0.000 1.294 84 N HN 1.190 nan 8.380 nan 0.000 0.497 85 V N -1.345 118.576 119.914 0.011 0.000 2.732 85 V HA 0.713 4.833 4.120 0.000 0.000 0.310 85 V C 0.093 176.190 176.094 0.005 0.000 1.053 85 V CA -0.453 61.786 62.300 -0.102 0.000 0.957 85 V CB 1.611 33.245 31.823 -0.314 0.000 1.018 85 V HN 0.539 nan 8.190 nan 0.000 0.452 86 T N 3.065 117.614 114.554 -0.009 0.000 2.809 86 T HA 0.752 5.103 4.350 0.000 0.000 0.284 86 T C 0.037 174.761 174.700 0.041 0.000 0.992 86 T CA 0.046 62.166 62.100 0.033 0.000 0.957 86 T CB 1.289 70.160 68.868 0.005 0.000 0.942 86 T HN 1.305 nan 8.240 nan 0.000 0.439 87 A N 3.384 126.266 122.820 0.105 0.000 2.310 87 A HA 0.632 4.952 4.320 0.000 0.000 0.299 87 A C 0.373 177.982 177.584 0.042 0.000 1.147 87 A CA -0.815 51.261 52.037 0.065 0.000 0.818 87 A CB 0.261 19.328 19.000 0.112 0.000 1.096 87 A HN 0.867 nan 8.150 nan 0.000 0.495 88 D N 1.128 121.537 120.400 0.016 0.000 2.447 88 D HA 0.121 4.762 4.640 0.000 0.000 0.265 88 D C 0.885 177.194 176.300 0.014 0.000 1.250 88 D CA -0.437 53.569 54.000 0.010 0.000 1.046 88 D CB 0.372 41.172 40.800 -0.000 0.000 1.095 88 D HN 0.373 nan 8.370 nan 0.000 0.555 89 K N -0.838 119.568 120.400 0.009 0.000 2.152 89 K HA -0.114 4.206 4.320 0.000 0.000 0.206 89 K C 1.135 177.740 176.600 0.009 0.000 1.048 89 K CA 1.232 57.525 56.287 0.010 0.000 0.933 89 K CB -0.168 32.335 32.500 0.006 0.000 0.721 89 K HN 0.290 nan 8.250 nan 0.000 0.447 90 N N -0.428 118.274 118.700 0.004 0.000 2.461 90 N HA 0.032 4.772 4.740 0.000 0.000 0.188 90 N C 0.610 176.118 175.510 -0.002 0.000 1.134 90 N CA 1.066 54.116 53.050 -0.000 0.000 0.878 90 N CB 0.730 39.214 38.487 -0.005 0.000 0.972 90 N HN 0.437 nan 8.380 nan 0.000 0.456 91 G N -0.179 108.623 108.800 0.002 0.000 2.143 91 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 91 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 91 G C -0.157 174.728 174.900 -0.026 0.000 0.981 91 G CA 0.194 45.291 45.100 -0.006 0.000 0.665 91 G HN 0.189 nan 8.290 nan 0.000 0.528 92 V N 0.642 120.543 119.914 -0.022 0.000 2.394 92 V HA 0.797 4.917 4.120 0.000 0.000 0.282 92 V C 0.560 176.630 176.094 -0.040 0.000 1.031 92 V CA -0.153 62.125 62.300 -0.036 0.000 0.881 92 V CB 1.571 33.377 31.823 -0.029 0.000 0.982 92 V HN 1.161 nan 8.190 nan 0.000 0.451 93 A N 6.292 129.072 122.820 -0.066 0.000 2.331 93 A HA 0.826 5.147 4.320 0.000 0.000 0.320 93 A C -0.759 176.762 177.584 -0.104 0.000 1.138 93 A CA -0.546 51.443 52.037 -0.080 0.000 0.790 93 A CB 0.706 19.642 19.000 -0.105 0.000 1.206 93 A HN 0.591 nan 8.150 nan 0.000 0.470 94 I N 3.069 123.584 120.570 -0.093 0.000 2.353 94 I HA 0.304 4.474 4.170 0.000 0.000 0.293 94 I C -0.080 175.960 176.117 -0.130 0.000 0.992 94 I CA -0.596 60.648 61.300 -0.093 0.000 1.268 94 I CB 1.250 39.214 38.000 -0.060 0.000 1.387 94 I HN 0.304 nan 8.210 nan 0.000 0.478 95 V N 5.735 125.556 119.914 -0.155 0.000 2.394 95 V HA 0.410 4.530 4.120 0.000 0.000 0.282 95 V C -0.221 175.811 176.094 -0.102 0.000 1.031 95 V CA -0.375 61.810 62.300 -0.191 0.000 0.881 95 V CB 1.691 33.353 31.823 -0.268 0.000 0.982 95 V HN 0.662 nan 8.190 nan 0.000 0.451 96 D N 4.707 125.063 120.400 -0.073 0.000 2.337 96 D HA 0.468 5.108 4.640 0.000 0.000 0.238 96 D C -1.042 175.253 176.300 -0.009 0.000 1.331 96 D CA -0.076 53.904 54.000 -0.035 0.000 0.967 96 D CB 0.832 41.615 40.800 -0.029 0.000 1.382 96 D HN 0.426 nan 8.370 nan 0.000 0.549 97 I N 1.414 121.993 120.570 0.015 0.000 2.730 97 I HA 0.487 4.657 4.170 0.000 0.000 0.298 97 I C -0.466 175.682 176.117 0.051 0.000 1.089 97 I CA -1.166 60.162 61.300 0.047 0.000 1.041 97 I CB 2.734 40.795 38.000 0.101 0.000 1.235 97 I HN -0.068 nan 8.210 nan 0.000 0.423 98 V N 3.162 123.106 119.914 0.049 0.000 2.540 98 V HA 0.423 4.544 4.120 0.000 0.000 0.302 98 V C -1.118 175.008 176.094 0.053 0.000 1.035 98 V CA -0.420 61.909 62.300 0.048 0.000 0.873 98 V CB 1.995 33.836 31.823 0.031 0.000 0.992 98 V HN 0.730 nan 8.190 nan 0.000 0.428 99 D N 4.653 125.090 120.400 0.062 0.000 2.738 99 D HA 0.594 5.234 4.640 0.000 0.000 0.237 99 D C -1.949 174.365 176.300 0.024 0.000 1.123 99 D CA -1.471 52.558 54.000 0.049 0.000 0.856 99 D CB 3.294 44.141 40.800 0.079 0.000 1.552 99 D HN 0.294 nan 8.370 nan 0.000 0.480 100 P HA 0.099 nan 4.420 nan 0.000 0.245 100 P C 0.905 178.151 177.300 -0.090 0.000 1.203 100 P CA 0.272 63.348 63.100 -0.040 0.000 0.792 100 P CB 0.736 32.408 31.700 -0.047 0.000 0.997 101 L N -0.371 120.801 121.223 -0.086 0.000 2.286 101 L HA 0.207 4.547 4.340 0.000 0.000 0.203 101 L C 1.704 178.519 176.870 -0.091 0.000 1.068 101 L CA 0.036 54.778 54.840 -0.163 0.000 0.811 101 L CB -0.272 41.712 42.059 -0.125 0.000 0.989 101 L HN -0.115 nan 8.230 nan 0.000 0.467 102 I N -2.716 117.877 120.570 0.038 0.000 3.004 102 I HA 0.349 4.520 4.170 0.000 0.000 0.287 102 I C 0.245 176.434 176.117 0.119 0.000 1.144 102 I CA -0.002 61.383 61.300 0.142 0.000 1.353 102 I CB 1.301 39.395 38.000 0.155 0.000 1.417 102 I HN -0.087 nan 8.210 nan 0.000 0.602 103 S N 2.160 117.956 115.700 0.160 0.000 2.656 103 S HA 0.554 5.024 4.470 0.000 0.000 0.273 103 S C -0.139 174.504 174.600 0.072 0.000 1.168 103 S CA -0.899 57.373 58.200 0.121 0.000 0.817 103 S CB 1.589 64.886 63.200 0.161 0.000 1.146 103 S HN 0.712 nan 8.310 nan 0.000 0.475 104 L N 2.072 123.327 121.223 0.054 0.000 2.728 104 L HA 0.396 4.736 4.340 0.000 0.000 0.238 104 L C 0.003 176.882 176.870 0.016 0.000 1.143 104 L CA -0.060 54.786 54.840 0.012 0.000 0.937 104 L CB 0.255 42.327 42.059 0.022 0.000 1.225 104 L HN 0.688 nan 8.230 nan 0.000 0.507 105 S N -1.682 114.043 115.700 0.043 0.000 2.552 105 S HA 0.776 5.246 4.470 0.000 0.000 0.272 105 S C -0.205 174.434 174.600 0.064 0.000 1.150 105 S CA -0.227 57.995 58.200 0.037 0.000 0.849 105 S CB 2.104 65.323 63.200 0.031 0.000 1.113 105 S HN 0.338 nan 8.310 nan 0.000 0.458 106 G N 1.882 110.708 108.800 0.043 0.000 2.615 106 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 106 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 106 G C 0.439 175.353 174.900 0.023 0.000 1.339 106 G CA 0.752 45.879 45.100 0.045 0.000 0.884 106 G HN 1.369 nan 8.290 nan 0.000 0.559 107 E N -1.014 119.167 120.200 -0.032 0.000 2.160 107 E HA -0.118 4.232 4.350 0.000 0.000 0.195 107 E C 1.677 178.117 176.600 -0.267 0.000 0.991 107 E CA 2.137 58.415 56.400 -0.203 0.000 0.810 107 E CB -0.172 29.299 29.700 -0.382 0.000 0.742 107 E HN 0.577 nan 8.360 nan 0.000 0.466 108 Y N 0.469 120.849 120.300 0.133 0.000 2.532 108 Y HA 0.279 4.829 4.550 0.000 0.000 0.283 108 Y C 0.534 176.586 175.900 0.254 0.000 1.181 108 Y CA -0.143 58.093 58.100 0.226 0.000 1.256 108 Y CB 0.350 38.872 38.460 0.104 0.000 1.112 108 Y HN -0.106 nan 8.280 nan 0.000 0.521 109 S N 1.495 117.309 115.700 0.190 0.000 2.537 109 S HA 0.087 4.557 4.470 0.000 0.000 0.286 109 S C 1.182 175.715 174.600 -0.111 0.000 1.299 109 S CA -0.311 57.917 58.200 0.047 0.000 1.067 109 S CB 0.069 63.256 63.200 -0.022 0.000 0.864 109 S HN 0.521 nan 8.310 nan 0.000 0.494 110 I N 3.156 123.636 120.570 -0.149 0.000 3.956 110 I HA 0.391 4.561 4.170 0.000 0.000 0.333 110 I C -0.169 175.757 176.117 -0.318 0.000 1.302 110 I CA -0.545 60.566 61.300 -0.315 0.000 1.122 110 I CB 0.049 37.886 38.000 -0.270 0.000 1.013 110 I HN 0.369 nan 8.210 nan 0.000 0.405 111 I N 3.665 124.094 120.570 -0.236 0.000 2.618 111 I HA 0.147 4.317 4.170 0.000 0.000 0.284 111 I C 1.505 177.518 176.117 -0.173 0.000 1.146 111 I CA 1.359 62.542 61.300 -0.195 0.000 1.425 111 I CB 0.088 38.015 38.000 -0.122 0.000 1.383 111 I HN 0.608 nan 8.210 nan 0.000 0.562 112 G N 6.234 114.946 108.800 -0.146 0.000 2.175 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 112 G C 0.544 175.370 174.900 -0.123 0.000 0.982 112 G CA -0.237 44.798 45.100 -0.108 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.527 113 R N -0.513 119.875 120.500 -0.186 0.000 2.843 113 R HA 0.724 5.064 4.340 0.000 0.000 0.232 113 R C -0.611 175.618 176.300 -0.118 0.000 1.305 113 R CA -0.350 55.636 56.100 -0.190 0.000 1.096 113 R CB 0.752 30.834 30.300 -0.364 0.000 1.455 113 R HN 0.113 nan 8.270 nan 0.000 0.520 114 T N 1.392 115.908 114.554 -0.063 0.000 2.807 114 T HA 0.307 4.657 4.350 0.000 0.000 0.279 114 T C -0.619 174.081 174.700 -0.000 0.000 0.993 114 T CA -0.592 61.497 62.100 -0.019 0.000 0.970 114 T CB 1.285 70.161 68.868 0.015 0.000 0.950 114 T HN 0.219 nan 8.240 nan 0.000 0.441 115 M N 4.336 123.928 119.600 -0.014 0.000 2.180 115 M HA 0.486 4.966 4.480 0.000 0.000 0.358 115 M C -1.199 175.069 176.300 -0.054 0.000 1.233 115 M CA -0.416 54.859 55.300 -0.042 0.000 1.114 115 M CB 0.392 33.010 32.600 0.030 0.000 1.594 115 M HN 0.359 nan 8.290 nan 0.000 0.467 116 V N 5.501 125.366 119.914 -0.082 0.000 2.540 116 V HA 0.588 4.708 4.120 0.000 0.000 0.302 116 V C -1.090 174.920 176.094 -0.140 0.000 1.035 116 V CA -0.969 61.234 62.300 -0.162 0.000 0.873 116 V CB 1.948 33.568 31.823 -0.337 0.000 0.992 116 V HN 0.629 nan 8.190 nan 0.000 0.428 117 V N 5.109 124.971 119.914 -0.087 0.000 2.398 117 V HA 0.549 4.670 4.120 0.000 0.000 0.286 117 V C -0.318 175.719 176.094 -0.095 0.000 1.026 117 V CA -0.211 62.114 62.300 0.042 0.000 0.868 117 V CB 1.140 33.033 31.823 0.117 0.000 0.982 117 V HN 0.890 nan 8.190 nan 0.000 0.443 118 H N 3.696 122.833 119.070 0.111 0.000 2.508 118 H HA 0.306 4.863 4.556 0.001 0.000 0.344 118 H C 0.622 176.080 175.328 0.217 0.000 1.192 118 H CA -0.065 56.064 56.048 0.136 0.000 1.290 118 H CB 2.017 31.867 29.762 0.146 0.000 1.571 118 H HN 0.811 nan 8.280 nan 0.000 0.555 119 E N 0.615 121.014 120.200 0.332 0.000 2.107 119 E HA -0.075 4.276 4.350 0.000 0.000 0.191 119 E C -0.119 176.643 176.600 0.271 0.000 0.982 119 E CA 0.955 57.532 56.400 0.294 0.000 0.809 119 E CB 0.372 30.180 29.700 0.179 0.000 0.756 119 E HN 0.297 nan 8.360 nan 0.000 0.459 120 K N 0.313 120.815 120.400 0.169 0.000 2.280 120 K HA 0.414 4.734 4.320 0.000 0.000 0.234 120 K C -2.600 174.004 176.600 0.008 0.000 1.028 120 K CA -2.408 53.898 56.287 0.031 0.000 0.882 120 K CB 0.701 33.224 32.500 0.039 0.000 1.194 120 K HN -0.161 nan 8.250 nan 0.000 0.458 121 P HA -0.009 nan 4.420 nan 0.000 0.269 121 P C -0.679 176.654 177.300 0.055 0.000 1.209 121 P CA 0.077 63.168 63.100 -0.014 0.000 0.776 121 P CB 0.404 32.087 31.700 -0.028 0.000 0.876 122 D N 1.851 122.320 120.400 0.114 0.000 2.277 122 D HA 0.016 4.657 4.640 0.000 0.000 0.249 122 D C 0.408 176.795 176.300 0.146 0.000 1.134 122 D CA -0.264 53.851 54.000 0.191 0.000 0.863 122 D CB 0.564 41.578 40.800 0.356 0.000 1.143 122 D HN 0.312 nan 8.370 nan 0.000 0.458 123 D N 3.735 124.208 120.400 0.121 0.000 2.349 123 D HA -0.051 4.589 4.640 0.000 0.000 0.224 123 D C 1.104 177.468 176.300 0.107 0.000 1.029 123 D CA -0.076 53.975 54.000 0.086 0.000 0.879 123 D CB -0.562 40.270 40.800 0.053 0.000 0.906 123 D HN 0.556 nan 8.370 nan 0.000 0.528 124 L N -1.284 120.047 121.223 0.180 0.000 3.865 124 L HA -0.215 4.125 4.340 0.000 0.000 0.408 124 L C 1.332 178.261 176.870 0.097 0.000 1.209 124 L CA 0.129 55.040 54.840 0.117 0.000 0.940 124 L CB -2.248 39.838 42.059 0.044 0.000 1.971 124 L HN 0.400 nan 8.230 nan 0.000 0.899 125 G N -0.341 108.589 108.800 0.216 0.000 2.184 125 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 125 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 125 G C 0.677 175.608 174.900 0.052 0.000 0.975 125 G CA 0.597 45.780 45.100 0.138 0.000 0.642 125 G HN 0.537 nan 8.290 nan 0.000 0.536 126 R N 0.202 120.729 120.500 0.045 0.000 2.507 126 R HA 0.343 4.684 4.340 0.000 0.000 0.298 126 R C 2.290 178.602 176.300 0.020 0.000 0.999 126 R CA 0.440 56.553 56.100 0.023 0.000 1.082 126 R CB 0.273 30.583 30.300 0.018 0.000 1.246 126 R HN 0.274 nan 8.270 nan 0.000 0.553 127 G N -0.095 108.719 108.800 0.023 0.000 2.511 127 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 127 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 127 G C 1.077 175.981 174.900 0.008 0.000 1.133 127 G CA 0.646 45.754 45.100 0.014 0.000 0.792 127 G HN 0.440 nan 8.290 nan 0.000 0.539 128 G N -0.167 108.637 108.800 0.007 0.000 2.176 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 128 G C 0.198 175.099 174.900 0.001 0.000 0.979 128 G CA 0.436 45.538 45.100 0.004 0.000 0.641 128 G HN 0.990 nan 8.290 nan 0.000 0.530 129 N N -0.280 118.420 118.700 -0.000 0.000 2.457 129 N HA 0.503 5.243 4.740 0.000 0.000 0.290 129 N C 0.767 176.274 175.510 -0.005 0.000 1.232 129 N CA -0.434 52.614 53.050 -0.003 0.000 0.852 129 N CB 0.946 39.431 38.487 -0.004 0.000 1.313 129 N HN 0.132 nan 8.380 nan 0.000 0.522 130 E N -0.294 119.902 120.200 -0.005 0.000 2.085 130 E HA -0.295 4.056 4.350 0.000 0.000 0.194 130 E C 0.888 177.479 176.600 -0.014 0.000 0.994 130 E CA 1.284 57.680 56.400 -0.006 0.000 0.801 130 E CB 0.072 29.770 29.700 -0.004 0.000 0.743 130 E HN 0.693 nan 8.360 nan 0.000 0.453 131 E N 0.375 120.562 120.200 -0.021 0.000 2.160 131 E HA -0.184 4.166 4.350 0.000 0.000 0.195 131 E C 1.932 178.495 176.600 -0.063 0.000 0.991 131 E CA 1.407 57.782 56.400 -0.041 0.000 0.810 131 E CB -0.423 29.256 29.700 -0.035 0.000 0.742 131 E HN 0.124 nan 8.360 nan 0.000 0.466 132 S N -1.064 114.611 115.700 -0.041 0.000 2.383 132 S HA -0.175 4.296 4.470 0.000 0.000 0.229 132 S C 1.959 176.548 174.600 -0.017 0.000 1.030 132 S CA 1.974 60.154 58.200 -0.034 0.000 1.002 132 S CB -0.718 62.485 63.200 0.005 0.000 0.829 132 S HN 0.638 nan 8.310 nan 0.000 0.467 133 T N -1.812 112.741 114.554 -0.001 0.000 3.118 133 T HA 0.198 4.548 4.350 0.000 0.000 0.260 133 T C 1.371 176.102 174.700 0.051 0.000 1.139 133 T CA 0.545 62.662 62.100 0.029 0.000 1.085 133 T CB -0.059 68.819 68.868 0.016 0.000 0.934 133 T HN 0.408 nan 8.240 nan 0.000 0.518 134 K N 0.522 120.912 120.400 -0.018 0.000 2.325 134 K HA 0.137 4.458 4.320 0.000 0.000 0.203 134 K C 1.942 178.422 176.600 -0.200 0.000 1.128 134 K CA 1.044 57.322 56.287 -0.015 0.000 0.931 134 K CB 0.637 33.102 32.500 -0.059 0.000 1.125 134 K HN 0.447 nan 8.250 nan 0.000 0.487 135 T N -3.493 110.819 114.554 -0.404 0.000 3.087 135 T HA 0.231 4.582 4.350 0.000 0.000 0.283 135 T C 1.111 175.358 174.700 -0.755 0.000 0.956 135 T CA 0.338 62.079 62.100 -0.598 0.000 0.894 135 T CB 1.100 69.778 68.868 -0.317 0.000 1.160 135 T HN 0.287 nan 8.240 nan 0.000 0.532 136 G N 2.761 111.150 108.800 -0.684 0.000 2.153 136 G HA2 -0.336 3.625 3.960 0.000 0.000 0.252 136 G HA3 -0.336 3.625 3.960 0.000 0.000 0.252 136 G C 0.400 175.241 174.900 -0.098 0.000 0.994 136 G CA 0.095 45.039 45.100 -0.260 0.000 0.698 136 G HN 0.646 nan 8.290 nan 0.000 0.521 137 N N -2.257 116.373 118.700 -0.116 0.000 2.725 137 N HA -0.281 4.459 4.740 0.000 0.000 0.249 137 N C 1.458 176.946 175.510 -0.037 0.000 1.103 137 N CA 1.498 54.514 53.050 -0.055 0.000 0.707 137 N CB -1.327 37.147 38.487 -0.021 0.000 1.043 137 N HN 1.535 nan 8.380 nan 0.000 0.553 138 A N -0.130 122.645 122.820 -0.076 0.000 2.167 138 A HA 0.415 4.735 4.320 0.000 0.000 0.214 138 A C 1.569 179.153 177.584 0.001 0.000 1.151 138 A CA 1.776 53.779 52.037 -0.057 0.000 0.735 138 A CB -0.157 18.758 19.000 -0.140 0.000 0.802 138 A HN 1.189 nan 8.150 nan 0.000 0.467 139 G N -0.502 108.300 108.800 0.003 0.000 2.593 139 G HA2 -0.082 3.879 3.960 0.000 0.000 0.237 139 G HA3 -0.082 3.879 3.960 0.000 0.000 0.237 139 G C 0.336 175.365 174.900 0.215 0.000 1.312 139 G CA 0.274 45.430 45.100 0.094 0.000 0.896 139 G HN 1.733 nan 8.290 nan 0.000 0.574 140 S N -0.248 115.563 115.700 0.185 0.000 2.584 140 S HA 0.533 5.004 4.470 0.000 0.000 0.270 140 S C 0.506 175.236 174.600 0.218 0.000 1.346 140 S CA 0.312 58.618 58.200 0.178 0.000 1.018 140 S CB 0.909 64.168 63.200 0.098 0.000 0.899 140 S HN 0.812 nan 8.310 nan 0.000 0.542 141 R N 1.794 122.347 120.500 0.088 0.000 2.248 141 R HA 0.288 4.628 4.340 0.000 0.000 0.337 141 R C 0.663 176.930 176.300 -0.055 0.000 1.106 141 R CA -0.284 55.764 56.100 -0.086 0.000 0.959 141 R CB 0.117 30.328 30.300 -0.148 0.000 1.075 141 R HN 0.646 nan 8.270 nan 0.000 0.480 142 L N 1.409 122.605 121.223 -0.045 0.000 2.109 142 L HA 0.040 4.380 4.340 0.000 0.000 0.207 142 L C 0.927 177.769 176.870 -0.047 0.000 1.086 142 L CA 0.898 55.720 54.840 -0.031 0.000 0.760 142 L CB -0.110 41.931 42.059 -0.029 0.000 0.910 142 L HN 0.626 nan 8.230 nan 0.000 0.437 143 A N -1.275 121.504 122.820 -0.067 0.000 2.604 143 A HA 0.607 4.927 4.320 0.000 0.000 0.295 143 A C -1.136 176.409 177.584 -0.065 0.000 1.067 143 A CA -0.500 51.506 52.037 -0.052 0.000 0.683 143 A CB 1.268 20.246 19.000 -0.036 0.000 1.281 143 A HN 0.251 nan 8.150 nan 0.000 0.407 144 c N -0.967 117.604 118.600 -0.048 0.000 3.306 144 c HA 1.048 5.618 4.570 0.000 0.000 0.335 144 c C 0.028 174.105 174.090 -0.021 0.000 1.382 144 c CA -0.077 56.222 56.329 -0.049 0.000 1.254 144 c CB 1.203 43.662 42.510 -0.085 0.000 1.555 144 c HN 2.531 nan 8.230 nan 0.000 0.463 145 G N -0.108 108.686 108.800 -0.011 0.000 2.673 145 G HA2 0.621 4.581 3.960 0.000 0.000 0.292 145 G HA3 0.621 4.581 3.960 0.000 0.000 0.292 145 G C -1.686 173.212 174.900 -0.003 0.000 1.450 145 G CA -0.469 44.630 45.100 -0.001 0.000 0.837 145 G HN 1.303 nan 8.290 nan 0.000 0.505 146 V N 1.467 121.376 119.914 -0.008 0.000 2.546 146 V HA 0.323 4.443 4.120 0.000 0.000 0.284 146 V C 0.555 176.632 176.094 -0.028 0.000 1.050 146 V CA -0.383 61.903 62.300 -0.023 0.000 0.981 146 V CB 1.299 33.111 31.823 -0.019 0.000 0.990 146 V HN 0.550 nan 8.190 nan 0.000 0.474 147 I N 4.337 124.864 120.570 -0.072 0.000 2.379 147 I HA 0.464 4.634 4.170 0.000 0.000 0.290 147 I C 0.931 176.993 176.117 -0.093 0.000 1.063 147 I CA 0.545 61.778 61.300 -0.111 0.000 1.351 147 I CB 0.658 38.481 38.000 -0.295 0.000 1.410 147 I HN 0.746 nan 8.210 nan 0.000 0.505 148 G N 6.393 115.169 108.800 -0.040 0.000 2.537 148 G HA2 0.676 4.636 3.960 0.000 0.000 0.308 148 G HA3 0.676 4.636 3.960 0.000 0.000 0.308 148 G C -0.527 174.372 174.900 -0.001 0.000 1.237 148 G CA -0.850 44.236 45.100 -0.023 0.000 0.968 148 G HN 0.461 nan 8.290 nan 0.000 0.481 149 I N 1.171 121.741 120.570 0.000 0.000 2.618 149 I HA 0.333 4.503 4.170 0.000 0.000 0.284 149 I C 0.926 177.069 176.117 0.042 0.000 1.146 149 I CA 0.120 61.431 61.300 0.019 0.000 1.425 149 I CB 1.065 39.071 38.000 0.009 0.000 1.383 149 I HN 0.506 nan 8.210 nan 0.000 0.562 150 A N 7.040 129.900 122.820 0.067 0.000 2.322 150 A HA 0.553 4.874 4.320 0.000 0.000 0.327 150 A C -0.185 177.437 177.584 0.064 0.000 1.134 150 A CA -0.766 51.320 52.037 0.082 0.000 0.831 150 A CB 1.201 20.283 19.000 0.136 0.000 1.288 150 A HN 0.722 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.435 120.400 0.058 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.042 0.000 0.838 151 K CB 0.000 32.521 32.500 0.035 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543