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 1uxm_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N 0.386 114.970 114.554 0.050 0.000 3.056 2 T HA 0.236 4.586 4.350 -0.001 0.000 0.241 2 T C 0.775 175.534 174.700 0.098 0.000 1.006 2 T CA 0.943 63.086 62.100 0.071 0.000 1.115 2 T CB 0.129 69.036 68.868 0.065 0.000 0.939 2 T HN 0.583 nan 8.240 nan 0.000 0.462 3 K N 1.161 121.613 120.400 0.086 0.000 2.324 3 K HA 0.664 4.983 4.320 -0.001 0.000 0.253 3 K C -1.786 174.852 176.600 0.063 0.000 0.932 3 K CA -0.482 55.866 56.287 0.103 0.000 0.799 3 K CB 2.078 34.642 32.500 0.107 0.000 1.154 3 K HN -0.085 nan 8.250 nan 0.000 0.425 4 V N 3.445 123.404 119.914 0.075 0.000 3.078 4 V HA 0.598 4.718 4.120 -0.001 0.000 0.311 4 V C -1.256 174.882 176.094 0.074 0.000 1.138 4 V CA -0.821 61.496 62.300 0.029 0.000 1.007 4 V CB 2.209 34.000 31.823 -0.053 0.000 1.045 4 V HN 0.582 nan 8.190 nan 0.000 0.432 5 V N 2.514 122.450 119.914 0.037 0.000 3.049 5 V HA 0.767 4.886 4.120 -0.001 0.000 0.309 5 V C -1.504 174.619 176.094 0.049 0.000 1.148 5 V CA -0.343 61.986 62.300 0.050 0.000 0.990 5 V CB 2.169 33.983 31.823 -0.016 0.000 1.039 5 V HN 1.090 nan 8.190 nan 0.000 0.430 6 C N 4.861 124.209 119.300 0.080 0.000 2.551 6 C HA 0.763 5.222 4.460 -0.001 0.000 0.332 6 C C -0.946 174.062 174.990 0.030 0.000 1.139 6 C CA -0.341 58.713 59.018 0.061 0.000 1.328 6 C CB 0.888 28.715 27.740 0.147 0.000 1.903 6 C HN 0.781 nan 8.230 nan 0.000 0.459 7 V N 7.090 127.007 119.914 0.006 0.000 2.350 7 V HA 0.399 4.518 4.120 -0.001 0.000 0.276 7 V C -0.279 175.813 176.094 -0.003 0.000 1.028 7 V CA -0.418 61.880 62.300 -0.003 0.000 0.860 7 V CB 1.134 32.950 31.823 -0.011 0.000 0.990 7 V HN 0.670 nan 8.190 nan 0.000 0.453 8 L N 6.702 127.927 121.223 0.002 0.000 2.290 8 L HA 0.545 4.884 4.340 -0.001 0.000 0.284 8 L C 0.203 177.064 176.870 -0.016 0.000 1.078 8 L CA 0.317 55.155 54.840 -0.003 0.000 0.815 8 L CB 0.715 42.783 42.059 0.015 0.000 1.162 8 L HN 0.609 nan 8.230 nan 0.000 0.435 9 K N 1.534 121.919 120.400 -0.024 0.000 2.536 9 K HA 0.865 5.184 4.320 -0.001 0.000 0.269 9 K C -0.457 176.125 176.600 -0.031 0.000 0.965 9 K CA -0.897 55.375 56.287 -0.025 0.000 0.860 9 K CB 2.701 35.189 32.500 -0.021 0.000 1.423 9 K HN 0.700 nan 8.250 nan 0.000 0.438 10 G N -0.205 108.579 108.800 -0.028 0.000 2.706 10 G HA2 0.148 4.107 3.960 -0.001 0.000 0.307 10 G HA3 0.148 4.107 3.960 -0.001 0.000 0.307 10 G C -0.809 174.079 174.900 -0.020 0.000 1.307 10 G CA -0.458 44.625 45.100 -0.028 0.000 0.790 10 G HN 0.507 nan 8.290 nan 0.000 0.503 11 D N -0.205 120.184 120.400 -0.017 0.000 2.347 11 D HA 0.159 4.798 4.640 -0.001 0.000 0.213 11 D C 1.388 177.682 176.300 -0.009 0.000 0.985 11 D CA 1.021 55.014 54.000 -0.011 0.000 0.879 11 D CB 0.801 41.597 40.800 -0.008 0.000 0.919 11 D HN 0.440 nan 8.370 nan 0.000 0.526 12 G N 1.103 109.896 108.800 -0.011 0.000 3.008 12 G HA2 0.326 4.285 3.960 -0.001 0.000 0.181 12 G HA3 0.326 4.285 3.960 -0.001 0.000 0.181 12 G C -1.778 173.114 174.900 -0.013 0.000 1.309 12 G CA -0.543 44.552 45.100 -0.009 0.000 1.009 12 G HN -0.120 nan 8.290 nan 0.000 0.584 13 P HA 0.161 nan 4.420 nan 0.000 0.255 13 P C 0.023 177.306 177.300 -0.028 0.000 1.248 13 P CA -0.031 63.058 63.100 -0.018 0.000 0.807 13 P CB 0.317 32.008 31.700 -0.014 0.000 1.150 14 V N 2.706 122.599 119.914 -0.035 0.000 2.446 14 V HA 0.130 4.249 4.120 -0.001 0.000 0.276 14 V C 0.540 176.611 176.094 -0.039 0.000 1.030 14 V CA 0.313 62.583 62.300 -0.049 0.000 1.033 14 V CB -0.124 31.661 31.823 -0.064 0.000 0.993 14 V HN 0.328 nan 8.190 nan 0.000 0.477 15 Q N 4.235 124.012 119.800 -0.037 0.000 2.418 15 Q HA 0.852 5.191 4.340 -0.001 0.000 0.282 15 Q C -0.580 175.405 176.000 -0.025 0.000 1.044 15 Q CA -0.723 55.064 55.803 -0.027 0.000 0.813 15 Q CB 2.766 31.491 28.738 -0.022 0.000 1.428 15 Q HN 0.754 nan 8.270 nan 0.000 0.402 16 G N 0.906 109.696 108.800 -0.017 0.000 2.495 16 G HA2 0.583 4.542 3.960 -0.001 0.000 0.294 16 G HA3 0.583 4.542 3.960 -0.001 0.000 0.294 16 G C -1.788 173.104 174.900 -0.013 0.000 1.397 16 G CA -0.858 44.232 45.100 -0.016 0.000 0.790 16 G HN 0.591 nan 8.290 nan 0.000 0.486 17 I N 0.663 121.216 120.570 -0.027 0.000 2.499 17 I HA 0.448 4.617 4.170 -0.001 0.000 0.288 17 I C -1.036 175.029 176.117 -0.087 0.000 1.048 17 I CA -0.793 60.481 61.300 -0.044 0.000 1.062 17 I CB 2.133 40.102 38.000 -0.052 0.000 1.238 17 I HN 0.148 nan 8.210 nan 0.000 0.426 18 I N 5.052 125.570 120.570 -0.087 0.000 2.466 18 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 18 I C -0.522 175.412 176.117 -0.305 0.000 1.026 18 I CA -0.774 60.407 61.300 -0.198 0.000 1.078 18 I CB 1.652 39.626 38.000 -0.044 0.000 1.249 18 I HN 0.569 nan 8.210 nan 0.000 0.429 19 N N 5.627 123.907 118.700 -0.700 0.000 2.492 19 N HA 0.692 5.432 4.740 -0.001 0.000 0.289 19 N C -1.257 173.776 175.510 -0.795 0.000 1.133 19 N CA -0.280 52.285 53.050 -0.807 0.000 0.961 19 N CB 1.387 38.906 38.487 -1.614 0.000 1.186 19 N HN 0.218 nan 8.380 nan 0.000 0.493 20 F N -0.052 119.685 119.950 -0.355 0.000 2.565 20 F HA 0.469 4.995 4.527 -0.001 0.000 0.313 20 F C 0.022 175.864 175.800 0.071 0.000 1.091 20 F CA -0.769 57.188 58.000 -0.071 0.000 0.915 20 F CB 2.025 41.012 39.000 -0.022 0.000 1.208 20 F HN 0.371 nan 8.300 nan 0.000 0.453 21 E N 2.162 122.610 120.200 0.413 0.000 2.304 21 E HA 0.332 4.681 4.350 -0.001 0.000 0.277 21 E C -1.913 174.834 176.600 0.246 0.000 0.898 21 E CA -0.655 55.951 56.400 0.344 0.000 0.764 21 E CB 2.126 32.100 29.700 0.458 0.000 1.216 21 E HN 0.739 nan 8.360 nan 0.000 0.419 22 Q N 4.424 124.328 119.800 0.173 0.000 2.294 22 Q HA 0.268 4.608 4.340 -0.001 0.000 0.264 22 Q C -0.096 175.960 176.000 0.093 0.000 0.992 22 Q CA -0.430 55.450 55.803 0.127 0.000 0.747 22 Q CB 1.325 30.132 28.738 0.114 0.000 1.262 22 Q HN 0.566 nan 8.270 nan 0.000 0.452 23 K N 1.673 122.119 120.400 0.077 0.000 2.155 23 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 23 K C -0.292 176.334 176.600 0.044 0.000 1.052 23 K CA 1.032 57.353 56.287 0.056 0.000 0.948 23 K CB 0.433 32.958 32.500 0.043 0.000 0.728 23 K HN 0.514 nan 8.250 nan 0.000 0.448 24 E N -0.174 120.052 120.200 0.043 0.000 2.293 24 E HA 0.078 4.427 4.350 -0.001 0.000 0.270 24 E C -1.252 175.368 176.600 0.033 0.000 0.879 24 E CA -0.357 56.062 56.400 0.033 0.000 0.756 24 E CB 2.088 31.803 29.700 0.025 0.000 1.208 24 E HN -0.070 nan 8.360 nan 0.000 0.428 25 S N 4.017 119.732 115.700 0.026 0.000 2.670 25 S HA 0.040 4.509 4.470 -0.001 0.000 0.328 25 S C 0.382 174.990 174.600 0.014 0.000 1.179 25 S CA 1.013 59.226 58.200 0.022 0.000 1.194 25 S CB -0.678 62.531 63.200 0.015 0.000 1.359 25 S HN 0.766 nan 8.310 nan 0.000 0.555 26 N N 1.969 120.680 118.700 0.018 0.000 2.466 26 N HA -0.128 4.612 4.740 -0.001 0.000 0.181 26 N C 0.645 176.168 175.510 0.022 0.000 1.660 26 N CA 0.255 53.309 53.050 0.007 0.000 3.290 26 N CB -1.697 36.789 38.487 -0.002 0.000 1.507 26 N HN 0.687 nan 8.380 nan 0.000 1.131 27 G N 2.504 111.323 108.800 0.031 0.000 2.712 27 G HA2 0.422 4.381 3.960 -0.001 0.000 0.258 27 G HA3 0.422 4.381 3.960 -0.001 0.000 0.258 27 G C -2.349 172.585 174.900 0.057 0.000 1.241 27 G CA -0.091 45.032 45.100 0.039 0.000 0.923 27 G HN 0.289 nan 8.290 nan 0.000 0.548 28 P HA 0.197 nan 4.420 nan 0.000 0.269 28 P C -0.602 176.760 177.300 0.103 0.000 1.215 28 P CA -0.166 62.979 63.100 0.076 0.000 0.780 28 P CB 1.203 32.940 31.700 0.061 0.000 0.898 29 V N 3.488 123.482 119.914 0.134 0.000 2.448 29 V HA 0.265 4.385 4.120 -0.001 0.000 0.295 29 V C 0.552 176.762 176.094 0.194 0.000 1.025 29 V CA -0.614 61.797 62.300 0.184 0.000 0.859 29 V CB 1.362 33.324 31.823 0.231 0.000 0.988 29 V HN 0.423 nan 8.190 nan 0.000 0.431 30 K N 3.143 123.678 120.400 0.225 0.000 2.201 30 K HA 0.617 4.937 4.320 -0.001 0.000 0.278 30 K C -0.746 176.046 176.600 0.320 0.000 1.027 30 K CA -0.376 56.059 56.287 0.247 0.000 0.909 30 K CB 2.008 34.644 32.500 0.227 0.000 1.062 30 K HN 0.501 nan 8.250 nan 0.000 0.465 31 V N 5.065 125.101 119.914 0.204 0.000 2.443 31 V HA 0.706 4.825 4.120 -0.001 0.000 0.293 31 V C -1.904 174.257 176.094 0.111 0.000 1.021 31 V CA -0.405 61.859 62.300 -0.060 0.000 0.848 31 V CB 0.315 31.859 31.823 -0.465 0.000 0.998 31 V HN 0.891 nan 8.190 nan 0.000 0.424 32 W N 5.146 126.322 121.300 -0.207 0.000 3.167 32 W HA 1.001 5.660 4.660 -0.001 0.000 0.324 32 W C -0.343 176.109 176.519 -0.111 0.000 1.230 32 W CA -0.198 57.070 57.345 -0.129 0.000 1.184 32 W CB 1.102 30.514 29.460 -0.081 0.000 1.414 32 W HN 1.188 nan 8.180 nan 0.000 0.551 33 G N 0.583 109.380 108.800 -0.005 0.000 2.368 33 G HA2 0.467 4.426 3.960 -0.001 0.000 0.269 33 G HA3 0.467 4.426 3.960 -0.001 0.000 0.269 33 G C -1.449 173.429 174.900 -0.037 0.000 1.291 33 G CA -0.200 44.845 45.100 -0.093 0.000 0.903 33 G HN 1.468 nan 8.290 nan 0.000 0.483 34 S N -1.112 114.556 115.700 -0.053 0.000 2.541 34 S HA 0.798 5.267 4.470 -0.001 0.000 0.271 34 S C -1.294 173.274 174.600 -0.052 0.000 1.133 34 S CA -0.691 57.480 58.200 -0.048 0.000 0.876 34 S CB 1.408 64.596 63.200 -0.021 0.000 1.105 34 S HN 0.952 nan 8.310 nan 0.000 0.470 35 I N 3.472 124.004 120.570 -0.064 0.000 2.533 35 I HA 0.498 4.668 4.170 -0.001 0.000 0.290 35 I C -0.382 175.698 176.117 -0.062 0.000 1.056 35 I CA -0.820 60.443 61.300 -0.061 0.000 1.057 35 I CB 2.341 40.294 38.000 -0.078 0.000 1.240 35 I HN 0.776 nan 8.210 nan 0.000 0.423 36 K N 2.790 123.159 120.400 -0.052 0.000 2.306 36 K HA 0.853 5.172 4.320 -0.001 0.000 0.236 36 K C 0.529 177.096 176.600 -0.055 0.000 1.013 36 K CA -0.441 55.817 56.287 -0.048 0.000 0.857 36 K CB 1.983 34.465 32.500 -0.031 0.000 1.214 36 K HN 0.755 nan 8.250 nan 0.000 0.449 37 G N 0.069 108.841 108.800 -0.047 0.000 2.157 37 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.239 37 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.239 37 G C -0.302 174.562 174.900 -0.060 0.000 0.982 37 G CA 0.119 45.193 45.100 -0.044 0.000 0.650 37 G HN 0.353 nan 8.290 nan 0.000 0.527 38 L N 1.614 122.786 121.223 -0.086 0.000 2.360 38 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 38 L C 1.443 178.318 176.870 0.008 0.000 1.057 38 L CA -0.419 54.343 54.840 -0.130 0.000 0.803 38 L CB 1.279 43.160 42.059 -0.296 0.000 1.207 38 L HN 0.321 nan 8.230 nan 0.000 0.445 39 T N -1.646 112.979 114.554 0.118 0.000 2.926 39 T HA 0.073 4.422 4.350 -0.001 0.000 0.307 39 T C 0.053 174.881 174.700 0.214 0.000 1.059 39 T CA -0.713 61.486 62.100 0.165 0.000 1.122 39 T CB 0.857 69.832 68.868 0.177 0.000 0.972 39 T HN 0.632 nan 8.240 nan 0.000 0.545 40 E N 1.150 121.415 120.200 0.108 0.000 2.452 40 E HA 0.396 4.745 4.350 -0.001 0.000 0.261 40 E C 0.806 177.448 176.600 0.071 0.000 0.987 40 E CA 0.816 57.264 56.400 0.080 0.000 0.926 40 E CB -0.408 29.316 29.700 0.041 0.000 0.934 40 E HN 1.111 nan 8.360 nan 0.000 0.452 41 G N 2.350 111.189 108.800 0.064 0.000 2.352 41 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.324 41 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.324 41 G C -1.506 173.397 174.900 0.005 0.000 1.249 41 G CA -0.673 44.432 45.100 0.009 0.000 1.053 41 G HN 0.446 nan 8.290 nan 0.000 0.492 42 L N 1.885 123.054 121.223 -0.089 0.000 2.371 42 L HA 0.610 4.950 4.340 -0.001 0.000 0.272 42 L C 0.420 177.142 176.870 -0.246 0.000 1.124 42 L CA -0.278 54.516 54.840 -0.076 0.000 0.816 42 L CB 0.789 42.818 42.059 -0.051 0.000 1.129 42 L HN 0.621 nan 8.230 nan 0.000 0.448 43 H N 1.448 120.537 119.070 0.033 0.000 2.759 43 H HA 0.327 4.883 4.556 -0.001 0.000 0.354 43 H C 0.064 175.447 175.328 0.091 0.000 1.074 43 H CA -0.754 55.335 56.048 0.069 0.000 1.226 43 H CB 1.883 31.683 29.762 0.062 0.000 1.648 43 H HN 0.737 nan 8.280 nan 0.000 0.529 44 G N 1.682 110.608 108.800 0.211 0.000 2.321 44 G HA2 0.143 4.102 3.960 -0.001 0.000 0.237 44 G HA3 0.143 4.102 3.960 -0.001 0.000 0.237 44 G C -0.908 174.038 174.900 0.077 0.000 1.282 44 G CA 0.240 45.388 45.100 0.080 0.000 0.886 44 G HN 0.388 nan 8.290 nan 0.000 0.528 45 F N 2.874 122.574 119.950 -0.417 0.000 2.745 45 F HA 0.468 4.994 4.527 -0.001 0.000 0.343 45 F C -0.443 175.237 175.800 -0.201 0.000 1.196 45 F CA -0.936 56.942 58.000 -0.202 0.000 1.021 45 F CB 1.031 40.004 39.000 -0.045 0.000 1.297 45 F HN 0.639 nan 8.300 nan 0.000 0.486 46 H N 2.892 121.925 119.070 -0.061 0.000 2.895 46 H HA 0.660 5.215 4.556 -0.001 0.000 0.373 46 H C -1.247 174.026 175.328 -0.092 0.000 1.174 46 H CA -1.480 54.492 56.048 -0.127 0.000 1.144 46 H CB 2.256 31.851 29.762 -0.279 0.000 1.793 46 H HN 0.206 nan 8.280 nan 0.000 0.551 47 V N 3.009 122.948 119.914 0.042 0.000 2.385 47 V HA 0.098 4.217 4.120 -0.001 0.000 0.269 47 V C 0.222 176.379 176.094 0.105 0.000 1.043 47 V CA -0.340 61.992 62.300 0.052 0.000 0.906 47 V CB 0.131 31.967 31.823 0.022 0.000 0.995 47 V HN 0.723 nan 8.190 nan 0.000 0.467 48 H N 2.619 121.694 119.070 0.008 0.000 2.508 48 H HA 0.227 4.782 4.556 -0.001 0.000 0.344 48 H C 0.884 176.147 175.328 -0.109 0.000 1.192 48 H CA -0.415 55.658 56.048 0.041 0.000 1.290 48 H CB 2.166 31.982 29.762 0.091 0.000 1.571 48 H HN 0.734 nan 8.280 nan 0.000 0.555 49 E N 1.599 121.723 120.200 -0.126 0.000 2.058 49 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 49 E C -0.453 175.801 176.600 -0.577 0.000 0.997 49 E CA 1.158 57.267 56.400 -0.485 0.000 0.801 49 E CB 0.228 29.365 29.700 -0.939 0.000 0.746 49 E HN 0.248 nan 8.360 nan 0.000 0.450 50 F N -0.750 119.201 119.950 0.002 0.000 2.443 50 F HA 0.420 4.946 4.527 -0.001 0.000 0.335 50 F C 0.931 176.703 175.800 -0.047 0.000 1.104 50 F CA -0.775 57.206 58.000 -0.033 0.000 1.013 50 F CB 1.742 40.738 39.000 -0.007 0.000 1.136 50 F HN -0.129 nan 8.300 nan 0.000 0.470 51 G N 1.275 110.145 108.800 0.117 0.000 3.581 51 G HA2 0.087 4.046 3.960 -0.001 0.000 0.255 51 G HA3 0.087 4.046 3.960 -0.001 0.000 0.255 51 G C -0.772 174.153 174.900 0.042 0.000 1.121 51 G CA -0.136 44.983 45.100 0.031 0.000 1.739 51 G HN 0.515 nan 8.290 nan 0.000 0.646 52 D N 0.246 120.692 120.400 0.078 0.000 2.414 52 D HA 0.125 4.765 4.640 -0.001 0.000 0.232 52 D C -0.056 176.255 176.300 0.018 0.000 1.070 52 D CA -0.530 53.489 54.000 0.033 0.000 0.839 52 D CB 0.752 41.562 40.800 0.017 0.000 1.079 52 D HN 0.178 nan 8.370 nan 0.000 0.521 53 N N 2.529 121.227 118.700 -0.004 0.000 2.328 53 N HA -0.032 4.707 4.740 -0.001 0.000 0.247 53 N C 1.016 176.517 175.510 -0.015 0.000 1.165 53 N CA 0.035 53.078 53.050 -0.011 0.000 0.873 53 N CB 0.586 39.063 38.487 -0.017 0.000 1.125 53 N HN 0.433 nan 8.380 nan 0.000 0.513 54 T N -2.297 112.246 114.554 -0.018 0.000 2.833 54 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 54 T C 1.138 175.828 174.700 -0.018 0.000 1.054 54 T CA 0.907 62.995 62.100 -0.021 0.000 1.135 54 T CB 0.002 68.852 68.868 -0.030 0.000 0.869 54 T HN 0.173 nan 8.240 nan 0.000 0.466 55 A N 0.576 123.388 122.820 -0.014 0.000 3.105 55 A HA 0.740 5.059 4.320 -0.001 0.000 0.297 55 A C 1.092 178.670 177.584 -0.010 0.000 0.977 55 A CA -0.056 51.974 52.037 -0.011 0.000 1.020 55 A CB -0.593 18.401 19.000 -0.009 0.000 1.098 55 A HN 1.134 nan 8.150 nan 0.000 0.497 56 G N -0.592 108.200 108.800 -0.014 0.000 2.552 56 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.265 56 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.265 56 G C 1.030 175.915 174.900 -0.025 0.000 1.234 56 G CA 0.066 45.154 45.100 -0.019 0.000 0.944 56 G HN 0.911 nan 8.290 nan 0.000 0.568 57 c N 0.236 118.812 118.600 -0.039 0.000 2.481 57 c HA 0.170 4.739 4.570 -0.001 0.000 0.275 57 c C 3.119 177.180 174.090 -0.048 0.000 1.419 57 c CA 1.672 57.959 56.329 -0.069 0.000 1.773 57 c CB -1.498 40.945 42.510 -0.112 0.000 1.862 57 c HN 0.845 nan 8.230 nan 0.000 0.530 58 T N 1.874 116.420 114.554 -0.013 0.000 2.720 58 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 58 T C 1.886 176.613 174.700 0.046 0.000 1.037 58 T CA 2.189 64.301 62.100 0.020 0.000 1.144 58 T CB -0.353 68.526 68.868 0.019 0.000 0.864 58 T HN 0.768 nan 8.240 nan 0.000 0.444 59 S N 1.371 117.091 115.700 0.033 0.000 2.603 59 S HA 0.250 4.720 4.470 -0.001 0.000 0.229 59 S C 2.104 176.782 174.600 0.130 0.000 0.972 59 S CA 0.467 58.698 58.200 0.051 0.000 0.935 59 S CB -0.332 62.872 63.200 0.007 0.000 0.769 59 S HN 0.500 nan 8.310 nan 0.000 0.536 60 A N 1.479 124.374 122.820 0.125 0.000 2.172 60 A HA 0.477 4.796 4.320 -0.001 0.000 0.216 60 A C 1.635 179.436 177.584 0.363 0.000 1.154 60 A CA 0.684 52.840 52.037 0.199 0.000 0.701 60 A CB -1.331 17.693 19.000 0.040 0.000 0.789 60 A HN 1.317 nan 8.150 nan 0.000 0.465 61 G N -0.880 108.134 108.800 0.356 0.000 2.598 61 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 61 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 61 G C -2.645 172.451 174.900 0.327 0.000 1.302 61 G CA -0.103 45.223 45.100 0.376 0.000 0.903 61 G HN 0.496 nan 8.290 nan 0.000 0.575 62 P HA 0.386 nan 4.420 nan 0.000 0.297 62 P C -0.182 177.008 177.300 -0.183 0.000 1.307 62 P CA -0.668 62.407 63.100 -0.041 0.000 0.773 62 P CB 0.314 31.937 31.700 -0.129 0.000 1.265 63 H N -1.169 117.599 119.070 -0.503 0.000 2.790 63 H HA 0.042 4.597 4.556 -0.001 0.000 0.358 63 H C -0.050 175.070 175.328 -0.347 0.000 1.103 63 H CA -0.608 55.113 56.048 -0.545 0.000 1.426 63 H CB 0.011 29.481 29.762 -0.487 0.000 1.424 63 H HN 0.276 nan 8.280 nan 0.000 0.599 64 F N 3.415 123.223 119.950 -0.237 0.000 2.557 64 F HA -0.035 4.491 4.527 -0.001 0.000 0.384 64 F C 0.184 175.843 175.800 -0.235 0.000 1.057 64 F CA -0.458 57.397 58.000 -0.242 0.000 1.169 64 F CB -0.265 38.624 39.000 -0.185 0.000 1.070 64 F HN 0.468 nan 8.300 nan 0.000 0.554 65 N N 8.251 126.675 118.700 -0.460 0.000 2.703 65 N HA 0.307 5.046 4.740 -0.001 0.000 0.283 65 N C -2.008 173.251 175.510 -0.418 0.000 1.851 65 N CA -1.652 51.125 53.050 -0.454 0.000 0.826 65 N CB 0.528 38.783 38.487 -0.387 0.000 1.239 65 N HN 0.239 nan 8.380 nan 0.000 0.495 66 P HA -0.092 nan 4.420 nan 0.000 0.217 66 P C 1.016 178.189 177.300 -0.212 0.000 1.150 66 P CA 0.878 63.748 63.100 -0.383 0.000 0.832 66 P CB 0.532 31.941 31.700 -0.484 0.000 0.787 67 L N -0.678 120.414 121.223 -0.219 0.000 2.627 67 L HA 0.097 4.436 4.340 -0.001 0.000 0.233 67 L C 0.378 177.208 176.870 -0.066 0.000 1.144 67 L CA 0.034 54.813 54.840 -0.100 0.000 0.892 67 L CB -0.852 41.163 42.059 -0.073 0.000 1.039 67 L HN -0.112 nan 8.230 nan 0.000 0.442 68 S N 0.729 116.382 115.700 -0.078 0.000 3.628 68 S HA -0.157 4.312 4.470 -0.001 0.000 0.373 68 S C 0.377 174.975 174.600 -0.002 0.000 0.968 68 S CA 0.587 58.764 58.200 -0.039 0.000 1.215 68 S CB -1.209 61.974 63.200 -0.028 0.000 0.912 68 S HN 0.481 nan 8.310 nan 0.000 0.495 69 R N 0.599 121.119 120.500 0.033 0.000 2.810 69 R HA 0.550 4.890 4.340 -0.001 0.000 0.245 69 R C 0.277 176.632 176.300 0.091 0.000 1.168 69 R CA -0.987 55.135 56.100 0.036 0.000 1.096 69 R CB 0.774 31.068 30.300 -0.009 0.000 1.259 69 R HN 0.232 nan 8.270 nan 0.000 0.518 70 K N 0.590 120.973 120.400 -0.029 0.000 2.090 70 K HA 0.154 4.473 4.320 -0.001 0.000 0.250 70 K C -0.146 176.190 176.600 -0.440 0.000 1.004 70 K CA -0.591 55.642 56.287 -0.090 0.000 0.919 70 K CB 0.539 33.003 32.500 -0.059 0.000 1.045 70 K HN 0.455 nan 8.250 nan 0.000 0.471 71 H N -0.493 118.199 119.070 -0.629 0.000 2.848 71 H HA 0.257 4.812 4.556 -0.001 0.000 0.341 71 H C -0.022 175.097 175.328 -0.348 0.000 1.060 71 H CA 0.931 56.513 56.048 -0.777 0.000 1.444 71 H CB 0.580 30.131 29.762 -0.353 0.000 1.446 71 H HN 0.680 nan 8.280 nan 0.000 0.583 72 G N 1.944 110.231 108.800 -0.854 0.000 2.827 72 G HA2 0.517 4.476 3.960 -0.001 0.000 0.296 72 G HA3 0.517 4.476 3.960 -0.001 0.000 0.296 72 G C -0.494 174.127 174.900 -0.465 0.000 1.362 72 G CA -0.545 44.277 45.100 -0.464 0.000 0.809 72 G HN 0.885 nan 8.290 nan 0.000 0.522 73 G N -1.049 107.633 108.800 -0.197 0.000 2.462 73 G HA2 0.555 4.514 3.960 -0.001 0.000 0.319 73 G HA3 0.555 4.514 3.960 -0.001 0.000 0.319 73 G C -1.373 173.483 174.900 -0.073 0.000 1.171 73 G CA -1.121 43.923 45.100 -0.093 0.000 0.920 73 G HN 0.285 nan 8.290 nan 0.000 0.499 74 P HA -0.083 nan 4.420 nan 0.000 0.218 74 P C 1.408 178.708 177.300 0.001 0.000 1.148 74 P CA 1.075 64.180 63.100 0.009 0.000 0.822 74 P CB 0.300 32.033 31.700 0.054 0.000 0.784 75 K N -0.762 119.636 120.400 -0.002 0.000 2.426 75 K HA 0.087 4.407 4.320 -0.001 0.000 0.193 75 K C 0.210 176.800 176.600 -0.016 0.000 1.028 75 K CA 0.290 56.576 56.287 -0.002 0.000 1.047 75 K CB -0.333 32.169 32.500 0.004 0.000 0.821 75 K HN 0.284 nan 8.250 nan 0.000 0.513 76 D N 1.353 121.731 120.400 -0.036 0.000 2.350 76 D HA -0.018 4.621 4.640 -0.001 0.000 0.249 76 D C 1.107 177.379 176.300 -0.047 0.000 1.119 76 D CA 0.135 54.107 54.000 -0.048 0.000 0.886 76 D CB 1.581 42.336 40.800 -0.076 0.000 1.195 76 D HN -0.010 nan 8.370 nan 0.000 0.437 77 E N 1.254 121.432 120.200 -0.036 0.000 2.077 77 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 77 E C 0.233 176.806 176.600 -0.045 0.000 0.989 77 E CA 1.050 57.432 56.400 -0.030 0.000 0.800 77 E CB 0.193 29.880 29.700 -0.022 0.000 0.746 77 E HN 0.342 nan 8.360 nan 0.000 0.452 78 E N 0.325 120.488 120.200 -0.061 0.000 2.052 78 E HA 0.212 4.562 4.350 -0.001 0.000 0.283 78 E C -0.933 175.583 176.600 -0.140 0.000 1.071 78 E CA -0.297 56.054 56.400 -0.082 0.000 0.851 78 E CB 0.181 29.838 29.700 -0.070 0.000 1.066 78 E HN 0.188 nan 8.360 nan 0.000 0.396 79 R N 1.675 122.082 120.500 -0.155 0.000 2.728 79 R HA 0.398 4.737 4.340 -0.001 0.000 0.274 79 R C -1.166 175.030 176.300 -0.172 0.000 1.032 79 R CA -0.817 55.132 56.100 -0.251 0.000 0.866 79 R CB 0.385 30.560 30.300 -0.208 0.000 1.263 79 R HN 0.407 nan 8.270 nan 0.000 0.475 80 H N -0.177 118.805 119.070 -0.147 0.000 2.551 80 H HA 0.168 4.724 4.556 -0.001 0.000 0.358 80 H C 0.809 176.021 175.328 -0.192 0.000 1.151 80 H CA -0.553 55.403 56.048 -0.154 0.000 1.374 80 H CB 1.666 31.389 29.762 -0.065 0.000 1.473 80 H HN 0.292 nan 8.280 nan 0.000 0.574 81 V N 2.551 122.352 119.914 -0.187 0.000 2.469 81 V HA -0.211 3.908 4.120 -0.001 0.000 0.251 81 V C 2.261 178.330 176.094 -0.042 0.000 1.064 81 V CA 2.323 64.476 62.300 -0.245 0.000 1.066 81 V CB -0.659 30.797 31.823 -0.612 0.000 0.667 81 V HN 1.067 nan 8.190 nan 0.000 0.461 82 G N -0.604 108.201 108.800 0.008 0.000 2.848 82 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.208 82 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.208 82 G C 0.191 175.096 174.900 0.009 0.000 1.152 82 G CA -0.062 45.072 45.100 0.057 0.000 0.789 82 G HN 0.480 nan 8.290 nan 0.000 0.531 83 D N 0.907 121.312 120.400 0.010 0.000 2.416 83 D HA 0.161 4.801 4.640 -0.001 0.000 0.240 83 D C 1.099 177.458 176.300 0.098 0.000 1.250 83 D CA 0.053 54.067 54.000 0.023 0.000 0.967 83 D CB 1.070 41.775 40.800 -0.160 0.000 1.059 83 D HN 0.139 nan 8.370 nan 0.000 0.512 84 L N 1.257 122.596 121.223 0.194 0.000 2.700 84 L HA 0.228 4.567 4.340 -0.001 0.000 0.234 84 L C 1.548 178.578 176.870 0.267 0.000 1.156 84 L CA -0.222 54.752 54.840 0.223 0.000 0.946 84 L CB -0.335 41.880 42.059 0.260 0.000 1.216 84 L HN 0.544 nan 8.230 nan 0.000 0.493 85 G N 0.922 109.877 108.800 0.258 0.000 2.509 85 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.259 85 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.259 85 G C -0.216 174.815 174.900 0.218 0.000 1.169 85 G CA -0.412 44.816 45.100 0.214 0.000 0.953 85 G HN 0.287 nan 8.290 nan 0.000 0.563 86 N N 0.008 118.795 118.700 0.145 0.000 2.362 86 N HA 0.661 5.400 4.740 -0.001 0.000 0.299 86 N C 0.117 175.636 175.510 0.015 0.000 1.170 86 N CA 0.285 53.396 53.050 0.103 0.000 0.825 86 N CB 2.124 40.654 38.487 0.071 0.000 1.299 86 N HN 1.292 nan 8.380 nan 0.000 0.502 87 V N -1.792 118.096 119.914 -0.044 0.000 3.019 87 V HA 0.737 4.856 4.120 -0.001 0.000 0.317 87 V C -0.100 175.974 176.094 -0.033 0.000 1.094 87 V CA -0.518 61.686 62.300 -0.160 0.000 1.000 87 V CB 1.696 33.261 31.823 -0.430 0.000 1.060 87 V HN 0.555 nan 8.190 nan 0.000 0.443 88 T N 2.596 117.123 114.554 -0.044 0.000 2.791 88 T HA 0.779 5.128 4.350 -0.001 0.000 0.288 88 T C -0.045 174.661 174.700 0.009 0.000 0.999 88 T CA 0.105 62.209 62.100 0.007 0.000 0.952 88 T CB 1.119 69.982 68.868 -0.008 0.000 0.938 88 T HN 1.326 nan 8.240 nan 0.000 0.444 89 A N 3.404 126.262 122.820 0.063 0.000 2.306 89 A HA 0.679 4.998 4.320 -0.001 0.000 0.314 89 A C 0.279 177.883 177.584 0.032 0.000 1.164 89 A CA -0.880 51.179 52.037 0.037 0.000 0.822 89 A CB 0.380 19.412 19.000 0.054 0.000 1.130 89 A HN 0.856 nan 8.150 nan 0.000 0.496 90 D N 1.023 121.430 120.400 0.012 0.000 2.440 90 D HA 0.223 4.863 4.640 -0.001 0.000 0.269 90 D C 0.869 177.178 176.300 0.015 0.000 1.249 90 D CA -0.200 53.806 54.000 0.010 0.000 1.055 90 D CB 0.292 41.093 40.800 0.002 0.000 1.104 90 D HN 0.405 nan 8.370 nan 0.000 0.561 91 K N -1.130 119.277 120.400 0.011 0.000 2.283 91 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 91 K C 0.687 177.293 176.600 0.010 0.000 1.048 91 K CA 1.219 57.513 56.287 0.012 0.000 0.948 91 K CB -0.211 32.295 32.500 0.009 0.000 0.742 91 K HN 0.199 nan 8.250 nan 0.000 0.458 92 D N 0.259 120.662 120.400 0.006 0.000 2.355 92 D HA 0.073 4.712 4.640 -0.001 0.000 0.218 92 D C 0.920 177.220 176.300 -0.001 0.000 1.004 92 D CA 1.082 55.083 54.000 0.002 0.000 0.880 92 D CB 0.451 41.250 40.800 -0.001 0.000 0.911 92 D HN 0.498 nan 8.370 nan 0.000 0.528 93 G N 0.206 109.007 108.800 0.002 0.000 2.131 93 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.223 93 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.223 93 G C 0.150 175.035 174.900 -0.025 0.000 0.990 93 G CA 0.084 45.181 45.100 -0.005 0.000 0.671 93 G HN 0.251 nan 8.290 nan 0.000 0.521 94 V N 0.737 120.639 119.914 -0.020 0.000 2.398 94 V HA 0.796 4.915 4.120 -0.001 0.000 0.286 94 V C 0.562 176.635 176.094 -0.035 0.000 1.026 94 V CA -0.183 62.099 62.300 -0.030 0.000 0.868 94 V CB 1.641 33.452 31.823 -0.021 0.000 0.982 94 V HN 1.156 nan 8.190 nan 0.000 0.443 95 A N 3.369 126.155 122.820 -0.057 0.000 2.258 95 A HA 0.579 4.898 4.320 -0.001 0.000 0.316 95 A C -0.422 177.113 177.584 -0.081 0.000 1.279 95 A CA -0.466 51.527 52.037 -0.074 0.000 0.876 95 A CB 0.573 19.505 19.000 -0.113 0.000 1.170 95 A HN 0.771 nan 8.150 nan 0.000 0.520 96 D N 2.878 123.240 120.400 -0.064 0.000 2.280 96 D HA 0.417 5.057 4.640 -0.001 0.000 0.243 96 D C -0.790 175.464 176.300 -0.077 0.000 1.129 96 D CA 0.113 54.084 54.000 -0.048 0.000 0.848 96 D CB 1.421 42.208 40.800 -0.022 0.000 1.107 96 D HN 0.163 nan 8.370 nan 0.000 0.471 97 V N 2.837 122.700 119.914 -0.085 0.000 2.459 97 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 97 V C 0.030 176.115 176.094 -0.015 0.000 1.029 97 V CA -0.649 61.569 62.300 -0.137 0.000 0.874 97 V CB 1.586 33.236 31.823 -0.287 0.000 0.985 97 V HN 0.615 nan 8.190 nan 0.000 0.438 98 S N 5.440 121.132 115.700 -0.013 0.000 2.614 98 S HA 0.689 5.158 4.470 -0.001 0.000 0.259 98 S C -1.239 173.382 174.600 0.036 0.000 1.118 98 S CA -0.326 57.907 58.200 0.055 0.000 1.065 98 S CB 0.333 63.556 63.200 0.039 0.000 1.121 98 S HN 0.562 nan 8.310 nan 0.000 0.458 99 I N 2.939 123.550 120.570 0.069 0.000 2.730 99 I HA 0.536 4.705 4.170 -0.001 0.000 0.298 99 I C -0.428 175.747 176.117 0.096 0.000 1.089 99 I CA -0.584 60.763 61.300 0.077 0.000 1.041 99 I CB 2.330 40.397 38.000 0.112 0.000 1.235 99 I HN 0.562 nan 8.210 nan 0.000 0.423 100 E N 3.695 123.946 120.200 0.084 0.000 2.199 100 E HA 0.450 4.800 4.350 -0.001 0.000 0.265 100 E C -1.880 174.777 176.600 0.095 0.000 0.882 100 E CA -0.523 55.930 56.400 0.089 0.000 0.759 100 E CB 1.995 31.731 29.700 0.060 0.000 1.148 100 E HN 0.564 nan 8.360 nan 0.000 0.412 101 D N 1.445 121.914 120.400 0.116 0.000 2.857 101 D HA 0.307 4.946 4.640 -0.001 0.000 0.227 101 D C -0.709 175.659 176.300 0.114 0.000 1.192 101 D CA -0.445 53.624 54.000 0.115 0.000 0.857 101 D CB 1.893 42.777 40.800 0.140 0.000 1.645 101 D HN 0.219 nan 8.370 nan 0.000 0.482 102 S N 1.271 117.029 115.700 0.096 0.000 2.593 102 S HA 0.121 4.591 4.470 -0.001 0.000 0.236 102 S C 1.095 175.760 174.600 0.108 0.000 0.991 102 S CA -0.308 57.946 58.200 0.090 0.000 0.963 102 S CB 0.734 63.971 63.200 0.062 0.000 0.865 102 S HN 0.370 nan 8.310 nan 0.000 0.488 103 V N 2.137 122.130 119.914 0.131 0.000 2.581 103 V HA 0.223 4.342 4.120 -0.001 0.000 0.240 103 V C 1.046 177.294 176.094 0.258 0.000 1.054 103 V CA 0.387 62.798 62.300 0.185 0.000 1.076 103 V CB -0.171 31.718 31.823 0.110 0.000 0.748 103 V HN 0.574 nan 8.190 nan 0.000 0.474 104 I N -0.988 119.695 120.570 0.188 0.000 3.060 104 I HA 0.442 4.611 4.170 -0.001 0.000 0.285 104 I C 0.144 176.385 176.117 0.207 0.000 1.190 104 I CA 0.556 61.981 61.300 0.208 0.000 1.363 104 I CB 0.717 38.833 38.000 0.193 0.000 1.396 104 I HN 0.159 nan 8.210 nan 0.000 0.607 105 S N 2.714 118.530 115.700 0.193 0.000 2.570 105 S HA 0.523 4.992 4.470 -0.001 0.000 0.270 105 S C -0.221 174.431 174.600 0.085 0.000 1.149 105 S CA -0.886 57.396 58.200 0.137 0.000 0.837 105 S CB 1.591 64.864 63.200 0.122 0.000 1.124 105 S HN 0.696 nan 8.310 nan 0.000 0.465 106 L N 2.712 123.972 121.223 0.061 0.000 2.791 106 L HA 0.378 4.717 4.340 -0.001 0.000 0.239 106 L C 0.391 177.272 176.870 0.018 0.000 1.203 106 L CA -0.041 54.809 54.840 0.018 0.000 1.002 106 L CB -0.257 41.819 42.059 0.029 0.000 1.295 106 L HN 0.704 nan 8.230 nan 0.000 0.504 107 S N -2.073 113.649 115.700 0.036 0.000 2.661 107 S HA 0.786 5.256 4.470 -0.001 0.000 0.268 107 S C -0.021 174.606 174.600 0.045 0.000 1.162 107 S CA -0.141 58.077 58.200 0.030 0.000 0.817 107 S CB 1.618 64.832 63.200 0.023 0.000 1.141 107 S HN 0.343 nan 8.310 nan 0.000 0.477 108 G N 1.178 109.999 108.800 0.036 0.000 2.645 108 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 108 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 108 G C -0.034 174.916 174.900 0.084 0.000 1.322 108 G CA 0.520 45.642 45.100 0.037 0.000 0.898 108 G HN 0.845 nan 8.290 nan 0.000 0.573 109 D N -0.122 120.332 120.400 0.090 0.000 2.312 109 D HA -0.005 4.635 4.640 -0.001 0.000 0.211 109 D C 1.629 178.156 176.300 0.379 0.000 0.964 109 D CA 1.133 55.243 54.000 0.183 0.000 0.877 109 D CB -0.130 40.759 40.800 0.149 0.000 0.924 109 D HN 0.621 nan 8.370 nan 0.000 0.515 110 H N -0.947 118.203 119.070 0.134 0.000 2.520 110 H HA 0.146 4.701 4.556 -0.001 0.000 0.284 110 H C 0.509 176.002 175.328 0.274 0.000 1.037 110 H CA -0.737 55.443 56.048 0.221 0.000 1.168 110 H CB 0.507 30.333 29.762 0.106 0.000 1.497 110 H HN 0.011 nan 8.280 nan 0.000 0.547 111 C N 2.501 121.956 119.300 0.259 0.000 2.596 111 C HA 0.003 4.463 4.460 -0.001 0.000 0.414 111 C C 2.027 176.980 174.990 -0.062 0.000 1.396 111 C CA -0.114 58.953 59.018 0.083 0.000 1.698 111 C CB -1.272 26.485 27.740 0.028 0.000 2.572 111 C HN 0.681 nan 8.230 nan 0.000 0.604 112 I N 4.524 125.012 120.570 -0.136 0.000 3.956 112 I HA 0.357 4.527 4.170 -0.001 0.000 0.333 112 I C 0.417 176.342 176.117 -0.320 0.000 1.302 112 I CA -0.200 60.916 61.300 -0.307 0.000 1.122 112 I CB -0.365 37.483 38.000 -0.254 0.000 1.013 112 I HN 0.480 nan 8.210 nan 0.000 0.405 113 I N 3.440 123.870 120.570 -0.234 0.000 2.683 113 I HA 0.179 4.348 4.170 -0.001 0.000 0.286 113 I C 1.518 177.524 176.117 -0.184 0.000 1.175 113 I CA 1.233 62.411 61.300 -0.202 0.000 1.429 113 I CB 0.422 38.342 38.000 -0.133 0.000 1.371 113 I HN 0.532 nan 8.210 nan 0.000 0.569 114 G N 4.817 113.518 108.800 -0.164 0.000 2.179 114 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 114 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 114 G C 0.450 175.266 174.900 -0.140 0.000 0.977 114 G CA -0.256 44.770 45.100 -0.124 0.000 0.641 114 G HN 0.618 nan 8.290 nan 0.000 0.533 115 R N -0.531 119.842 120.500 -0.211 0.000 2.719 115 R HA 0.691 5.030 4.340 -0.001 0.000 0.233 115 R C -0.518 175.690 176.300 -0.153 0.000 1.257 115 R CA -0.289 55.678 56.100 -0.221 0.000 1.109 115 R CB 0.535 30.597 30.300 -0.397 0.000 1.447 115 R HN 0.118 nan 8.270 nan 0.000 0.537 116 T N 1.621 116.113 114.554 -0.105 0.000 2.792 116 T HA 0.297 4.646 4.350 -0.001 0.000 0.280 116 T C -0.925 173.745 174.700 -0.050 0.000 0.990 116 T CA -0.593 61.469 62.100 -0.063 0.000 0.960 116 T CB 1.118 69.971 68.868 -0.024 0.000 0.939 116 T HN 0.156 nan 8.240 nan 0.000 0.439 117 L N 5.465 126.646 121.223 -0.071 0.000 2.276 117 L HA 0.671 5.010 4.340 -0.001 0.000 0.286 117 L C -0.894 175.914 176.870 -0.103 0.000 1.061 117 L CA -0.138 54.651 54.840 -0.085 0.000 0.807 117 L CB 0.776 42.806 42.059 -0.047 0.000 1.177 117 L HN 0.413 nan 8.230 nan 0.000 0.429 118 V N 5.668 125.512 119.914 -0.117 0.000 2.604 118 V HA 0.533 4.652 4.120 -0.001 0.000 0.305 118 V C -0.584 175.427 176.094 -0.138 0.000 1.043 118 V CA -0.787 61.401 62.300 -0.187 0.000 0.888 118 V CB 1.933 33.521 31.823 -0.392 0.000 0.995 118 V HN 0.562 nan 8.190 nan 0.000 0.429 119 V N 4.691 124.544 119.914 -0.102 0.000 2.459 119 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 119 V C -0.425 175.631 176.094 -0.064 0.000 1.029 119 V CA -0.230 62.097 62.300 0.045 0.000 0.874 119 V CB 1.386 33.282 31.823 0.121 0.000 0.985 119 V HN 0.918 nan 8.190 nan 0.000 0.438 120 H N 3.552 122.704 119.070 0.137 0.000 2.559 120 H HA 0.312 4.867 4.556 -0.001 0.000 0.343 120 H C 0.612 176.108 175.328 0.279 0.000 1.209 120 H CA -0.008 56.144 56.048 0.173 0.000 1.287 120 H CB 2.010 31.884 29.762 0.187 0.000 1.650 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 0.922 121.345 120.200 0.371 0.000 2.150 121 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 121 E C -0.333 176.410 176.600 0.239 0.000 0.985 121 E CA 1.094 57.675 56.400 0.303 0.000 0.814 121 E CB 0.406 30.220 29.700 0.190 0.000 0.752 121 E HN 0.425 nan 8.360 nan 0.000 0.466 122 K N -0.777 119.715 120.400 0.154 0.000 2.349 122 K HA 0.576 4.896 4.320 -0.001 0.000 0.243 122 K C -0.921 175.655 176.600 -0.041 0.000 1.058 122 K CA -0.677 55.599 56.287 -0.018 0.000 0.871 122 K CB 1.436 33.942 32.500 0.011 0.000 1.337 122 K HN -0.009 nan 8.250 nan 0.000 0.469 123 A N 1.156 123.929 122.820 -0.079 0.000 2.462 123 A HA 0.046 4.366 4.320 -0.001 0.000 0.243 123 A C -0.399 177.205 177.584 0.033 0.000 1.076 123 A CA 0.076 52.094 52.037 -0.033 0.000 0.773 123 A CB 0.023 19.001 19.000 -0.037 0.000 1.010 123 A HN 0.641 nan 8.150 nan 0.000 0.493 124 D N 1.295 121.748 120.400 0.089 0.000 2.295 124 D HA 0.161 4.800 4.640 -0.001 0.000 0.248 124 D C 0.238 176.616 176.300 0.131 0.000 1.154 124 D CA -0.260 53.835 54.000 0.158 0.000 0.857 124 D CB 1.046 42.029 40.800 0.305 0.000 1.117 124 D HN 0.524 nan 8.370 nan 0.000 0.468 125 D N 3.907 124.370 120.400 0.104 0.000 2.336 125 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 125 D C 1.172 177.536 176.300 0.105 0.000 1.061 125 D CA -0.116 53.931 54.000 0.079 0.000 0.875 125 D CB -0.557 40.268 40.800 0.043 0.000 0.904 125 D HN 0.567 nan 8.370 nan 0.000 0.525 126 L N -1.371 119.963 121.223 0.186 0.000 4.232 126 L HA -0.227 4.112 4.340 -0.001 0.000 0.415 126 L C 1.277 178.213 176.870 0.110 0.000 1.168 126 L CA 0.210 55.134 54.840 0.139 0.000 0.966 126 L CB -2.209 39.885 42.059 0.057 0.000 2.052 126 L HN 0.422 nan 8.230 nan 0.000 0.887 127 G N -0.266 108.665 108.800 0.218 0.000 2.136 127 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.242 127 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.242 127 G C 0.458 175.388 174.900 0.050 0.000 0.989 127 G CA 0.633 45.818 45.100 0.141 0.000 0.682 127 G HN 0.529 nan 8.290 nan 0.000 0.522 128 K N 0.010 120.437 120.400 0.044 0.000 2.593 128 K HA 0.401 4.720 4.320 -0.001 0.000 0.208 128 K C 1.893 178.504 176.600 0.017 0.000 1.051 128 K CA 0.254 56.554 56.287 0.021 0.000 1.111 128 K CB 0.741 33.251 32.500 0.016 0.000 0.849 128 K HN 0.246 nan 8.250 nan 0.000 0.479 129 G N 0.180 108.990 108.800 0.018 0.000 2.777 129 G HA2 0.092 4.051 3.960 -0.001 0.000 0.211 129 G HA3 0.092 4.051 3.960 -0.001 0.000 0.211 129 G C 0.991 175.892 174.900 0.003 0.000 1.149 129 G CA 0.342 45.447 45.100 0.009 0.000 0.785 129 G HN 0.406 nan 8.290 nan 0.000 0.536 130 G N 0.071 108.873 108.800 0.003 0.000 2.143 130 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 130 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 130 G C 0.084 174.983 174.900 -0.003 0.000 0.991 130 G CA 0.542 45.642 45.100 -0.000 0.000 0.689 130 G HN 1.093 nan 8.290 nan 0.000 0.522 131 N N -1.381 117.316 118.700 -0.005 0.000 2.629 131 N HA 0.495 5.235 4.740 -0.001 0.000 0.279 131 N C 0.618 176.121 175.510 -0.012 0.000 1.344 131 N CA -0.395 52.650 53.050 -0.008 0.000 0.789 131 N CB 0.680 39.162 38.487 -0.009 0.000 1.508 131 N HN 0.054 nan 8.380 nan 0.000 0.516 132 E N -0.435 119.758 120.200 -0.013 0.000 2.077 132 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 132 E C 0.799 177.383 176.600 -0.028 0.000 0.989 132 E CA 1.269 57.660 56.400 -0.016 0.000 0.800 132 E CB 0.091 29.783 29.700 -0.013 0.000 0.746 132 E HN 0.648 nan 8.360 nan 0.000 0.452 133 E N 0.474 120.653 120.200 -0.035 0.000 2.058 133 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 133 E C 1.988 178.537 176.600 -0.084 0.000 0.997 133 E CA 1.452 57.817 56.400 -0.059 0.000 0.801 133 E CB -0.577 29.094 29.700 -0.048 0.000 0.746 133 E HN 0.119 nan 8.360 nan 0.000 0.450 134 S N -0.958 114.708 115.700 -0.055 0.000 2.380 134 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 134 S C 1.953 176.531 174.600 -0.036 0.000 1.043 134 S CA 2.398 60.570 58.200 -0.046 0.000 1.038 134 S CB -0.824 62.372 63.200 -0.007 0.000 0.872 134 S HN 0.640 nan 8.310 nan 0.000 0.456 135 T N -1.832 112.711 114.554 -0.018 0.000 3.160 135 T HA 0.199 4.548 4.350 -0.001 0.000 0.257 135 T C 1.322 176.036 174.700 0.023 0.000 1.147 135 T CA 0.474 62.581 62.100 0.011 0.000 1.064 135 T CB -0.067 68.803 68.868 0.003 0.000 0.949 135 T HN 0.450 nan 8.240 nan 0.000 0.526 136 K N 0.752 121.120 120.400 -0.053 0.000 2.286 136 K HA 0.126 4.446 4.320 -0.001 0.000 0.203 136 K C 1.973 178.387 176.600 -0.310 0.000 1.078 136 K CA 1.113 57.357 56.287 -0.072 0.000 0.957 136 K CB 0.512 32.948 32.500 -0.107 0.000 1.018 136 K HN 0.472 nan 8.250 nan 0.000 0.484 137 T N -3.565 110.698 114.554 -0.486 0.000 3.087 137 T HA 0.232 4.582 4.350 -0.001 0.000 0.283 137 T C 1.189 175.431 174.700 -0.763 0.000 0.956 137 T CA 0.328 62.019 62.100 -0.681 0.000 0.894 137 T CB 1.064 69.710 68.868 -0.370 0.000 1.160 137 T HN 0.290 nan 8.240 nan 0.000 0.532 138 G N 2.730 111.097 108.800 -0.722 0.000 2.155 138 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 138 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 138 G C 0.450 175.280 174.900 -0.117 0.000 0.983 138 G CA 0.179 45.104 45.100 -0.292 0.000 0.676 138 G HN 0.643 nan 8.290 nan 0.000 0.528 139 N N -2.172 116.441 118.700 -0.144 0.000 2.741 139 N HA -0.277 4.462 4.740 -0.001 0.000 0.250 139 N C 1.510 176.991 175.510 -0.049 0.000 1.115 139 N CA 1.491 54.497 53.050 -0.072 0.000 0.724 139 N CB -1.336 37.130 38.487 -0.035 0.000 1.090 139 N HN 1.553 nan 8.380 nan 0.000 0.558 140 A N 0.017 122.784 122.820 -0.089 0.000 2.172 140 A HA 0.353 4.672 4.320 -0.001 0.000 0.216 140 A C 1.615 179.211 177.584 0.020 0.000 1.154 140 A CA 1.995 53.992 52.037 -0.067 0.000 0.701 140 A CB -0.313 18.561 19.000 -0.211 0.000 0.789 140 A HN 1.225 nan 8.150 nan 0.000 0.465 141 G N -0.645 108.177 108.800 0.036 0.000 2.553 141 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.242 141 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.242 141 G C 0.424 175.480 174.900 0.260 0.000 1.277 141 G CA 0.505 45.678 45.100 0.123 0.000 0.910 141 G HN 1.809 nan 8.290 nan 0.000 0.576 142 S N -0.169 115.655 115.700 0.207 0.000 2.580 142 S HA 0.505 4.974 4.470 -0.001 0.000 0.266 142 S C 0.512 175.236 174.600 0.208 0.000 1.354 142 S CA 0.629 58.938 58.200 0.182 0.000 1.008 142 S CB 0.764 64.027 63.200 0.104 0.000 0.898 142 S HN 0.817 nan 8.310 nan 0.000 0.555 143 R N 1.613 122.153 120.500 0.067 0.000 2.198 143 R HA 0.355 4.694 4.340 -0.001 0.000 0.339 143 R C 0.599 176.859 176.300 -0.067 0.000 1.020 143 R CA -0.369 55.666 56.100 -0.109 0.000 0.864 143 R CB 0.535 30.741 30.300 -0.157 0.000 1.105 143 R HN 0.645 nan 8.270 nan 0.000 0.463 144 L N 1.335 122.519 121.223 -0.066 0.000 2.209 144 L HA 0.215 4.554 4.340 -0.001 0.000 0.207 144 L C 0.800 177.637 176.870 -0.056 0.000 1.094 144 L CA 0.608 55.427 54.840 -0.036 0.000 0.790 144 L CB 0.029 42.074 42.059 -0.024 0.000 0.932 144 L HN 0.637 nan 8.230 nan 0.000 0.447 145 A N -1.060 121.711 122.820 -0.081 0.000 2.612 145 A HA 0.598 4.917 4.320 -0.001 0.000 0.293 145 A C -1.074 176.458 177.584 -0.086 0.000 1.075 145 A CA -0.514 51.483 52.037 -0.066 0.000 0.680 145 A CB 1.237 20.210 19.000 -0.046 0.000 1.279 145 A HN 0.248 nan 8.150 nan 0.000 0.411 146 c N -1.097 117.460 118.600 -0.071 0.000 3.314 146 c HA 1.075 5.644 4.570 -0.001 0.000 0.344 146 c C 0.140 174.201 174.090 -0.049 0.000 1.461 146 c CA -0.147 56.135 56.329 -0.079 0.000 1.249 146 c CB 1.194 43.634 42.510 -0.116 0.000 1.632 146 c HN 2.538 nan 8.230 nan 0.000 0.452 147 G N -0.414 108.358 108.800 -0.046 0.000 2.601 147 G HA2 0.596 4.556 3.960 -0.001 0.000 0.291 147 G HA3 0.596 4.556 3.960 -0.001 0.000 0.291 147 G C -1.697 173.176 174.900 -0.045 0.000 1.456 147 G CA -0.437 44.642 45.100 -0.035 0.000 0.804 147 G HN 1.253 nan 8.290 nan 0.000 0.499 148 V N 1.094 120.981 119.914 -0.045 0.000 2.583 148 V HA 0.309 4.429 4.120 -0.001 0.000 0.287 148 V C 0.560 176.605 176.094 -0.082 0.000 1.051 148 V CA -0.276 61.987 62.300 -0.062 0.000 1.010 148 V CB 1.282 33.075 31.823 -0.050 0.000 0.988 148 V HN 0.531 nan 8.190 nan 0.000 0.478 149 I N 4.195 124.686 120.570 -0.133 0.000 2.379 149 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 149 I C 0.885 176.909 176.117 -0.155 0.000 1.063 149 I CA 0.525 61.710 61.300 -0.192 0.000 1.351 149 I CB 0.752 38.541 38.000 -0.352 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.307 115.040 108.800 -0.111 0.000 2.498 150 G HA2 0.686 4.645 3.960 -0.001 0.000 0.312 150 G HA3 0.686 4.645 3.960 -0.001 0.000 0.312 150 G C -0.613 174.249 174.900 -0.062 0.000 1.230 150 G CA -0.817 44.237 45.100 -0.077 0.000 0.968 150 G HN 0.447 nan 8.290 nan 0.000 0.481 151 I N 1.194 121.736 120.570 -0.046 0.000 2.618 151 I HA 0.350 4.519 4.170 -0.001 0.000 0.284 151 I C 0.953 177.063 176.117 -0.012 0.000 1.146 151 I CA 0.173 61.457 61.300 -0.028 0.000 1.425 151 I CB 1.159 39.146 38.000 -0.021 0.000 1.383 151 I HN 0.518 nan 8.210 nan 0.000 0.562 152 A N 6.253 129.074 122.820 0.001 0.000 2.322 152 A HA 0.533 4.853 4.320 -0.001 0.000 0.327 152 A C -0.403 177.194 177.584 0.022 0.000 1.134 152 A CA -0.548 51.495 52.037 0.011 0.000 0.831 152 A CB 1.363 20.372 19.000 0.016 0.000 1.288 152 A HN 0.719 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.814 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481