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_J 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N -0.312 114.273 114.554 0.053 0.000 3.434 2 T HA 0.280 4.631 4.350 0.001 0.000 0.279 2 T C 0.106 174.870 174.700 0.106 0.000 0.955 2 T CA 0.553 62.699 62.100 0.076 0.000 1.048 2 T CB 0.153 69.059 68.868 0.064 0.000 1.186 2 T HN 0.534 nan 8.240 nan 0.000 0.485 3 K N 1.729 122.184 120.400 0.091 0.000 2.376 3 K HA 0.763 5.083 4.320 0.001 0.000 0.257 3 K C -1.559 175.085 176.600 0.074 0.000 0.939 3 K CA -0.343 56.010 56.287 0.110 0.000 0.809 3 K CB 2.869 35.431 32.500 0.103 0.000 1.121 3 K HN -0.020 nan 8.250 nan 0.000 0.425 4 V N 2.439 122.409 119.914 0.093 0.000 3.078 4 V HA 0.545 4.665 4.120 0.001 0.000 0.311 4 V C -1.213 174.935 176.094 0.090 0.000 1.138 4 V CA -0.861 61.466 62.300 0.045 0.000 1.007 4 V CB 2.611 34.411 31.823 -0.038 0.000 1.045 4 V HN 0.514 nan 8.190 nan 0.000 0.432 5 V N 2.290 122.231 119.914 0.045 0.000 3.087 5 V HA 0.752 4.872 4.120 0.001 0.000 0.306 5 V C -1.519 174.607 176.094 0.053 0.000 1.187 5 V CA -0.359 61.979 62.300 0.062 0.000 0.999 5 V CB 2.075 33.892 31.823 -0.010 0.000 1.049 5 V HN 1.120 nan 8.190 nan 0.000 0.431 6 C N 5.334 124.690 119.300 0.093 0.000 2.535 6 C HA 0.801 5.261 4.460 0.001 0.000 0.319 6 C C -0.857 174.152 174.990 0.031 0.000 1.171 6 C CA -0.306 58.751 59.018 0.064 0.000 1.394 6 C CB 0.918 28.750 27.740 0.154 0.000 1.990 6 C HN 0.813 nan 8.230 nan 0.000 0.466 7 V N 7.115 127.031 119.914 0.003 0.000 2.350 7 V HA 0.391 4.511 4.120 0.001 0.000 0.276 7 V C -0.295 175.795 176.094 -0.008 0.000 1.028 7 V CA -0.406 61.890 62.300 -0.007 0.000 0.860 7 V CB 1.113 32.927 31.823 -0.015 0.000 0.990 7 V HN 0.679 nan 8.190 nan 0.000 0.453 8 L N 6.705 127.926 121.223 -0.003 0.000 2.290 8 L HA 0.528 4.868 4.340 0.001 0.000 0.284 8 L C 0.191 177.049 176.870 -0.020 0.000 1.078 8 L CA 0.285 55.119 54.840 -0.009 0.000 0.815 8 L CB 0.729 42.792 42.059 0.008 0.000 1.162 8 L HN 0.597 nan 8.230 nan 0.000 0.435 9 K N 1.725 122.108 120.400 -0.028 0.000 2.502 9 K HA 0.842 5.163 4.320 0.001 0.000 0.257 9 K C -0.333 176.247 176.600 -0.034 0.000 0.938 9 K CA -0.830 55.440 56.287 -0.028 0.000 0.819 9 K CB 2.627 35.112 32.500 -0.024 0.000 1.333 9 K HN 0.701 nan 8.250 nan 0.000 0.434 10 G N -0.022 108.760 108.800 -0.030 0.000 2.911 10 G HA2 0.170 4.130 3.960 0.001 0.000 0.299 10 G HA3 0.170 4.130 3.960 0.001 0.000 0.299 10 G C -0.732 174.155 174.900 -0.022 0.000 1.283 10 G CA -0.363 44.718 45.100 -0.031 0.000 0.805 10 G HN 0.489 nan 8.290 nan 0.000 0.548 11 D N -0.386 120.004 120.400 -0.018 0.000 2.339 11 D HA 0.228 4.868 4.640 0.001 0.000 0.217 11 D C 1.305 177.601 176.300 -0.008 0.000 1.050 11 D CA 0.773 54.766 54.000 -0.011 0.000 0.856 11 D CB 0.781 41.576 40.800 -0.007 0.000 0.922 11 D HN 0.432 nan 8.370 nan 0.000 0.518 12 G N 0.541 109.335 108.800 -0.010 0.000 3.008 12 G HA2 0.364 4.324 3.960 0.001 0.000 0.181 12 G HA3 0.364 4.324 3.960 0.001 0.000 0.181 12 G C -1.751 173.143 174.900 -0.011 0.000 1.309 12 G CA -0.577 44.519 45.100 -0.006 0.000 1.009 12 G HN -0.115 nan 8.290 nan 0.000 0.584 13 P HA 0.168 nan 4.420 nan 0.000 0.245 13 P C 0.180 177.466 177.300 -0.025 0.000 1.206 13 P CA -0.097 62.993 63.100 -0.015 0.000 0.781 13 P CB 0.178 31.872 31.700 -0.011 0.000 0.994 14 V N 2.666 122.561 119.914 -0.031 0.000 2.446 14 V HA 0.104 4.224 4.120 0.001 0.000 0.276 14 V C 0.510 176.581 176.094 -0.039 0.000 1.030 14 V CA 0.305 62.577 62.300 -0.046 0.000 1.033 14 V CB -0.498 31.288 31.823 -0.060 0.000 0.993 14 V HN 0.273 nan 8.190 nan 0.000 0.477 15 Q N 3.975 123.752 119.800 -0.038 0.000 2.418 15 Q HA 0.867 5.207 4.340 0.001 0.000 0.282 15 Q C -0.501 175.481 176.000 -0.030 0.000 1.044 15 Q CA -0.903 54.882 55.803 -0.030 0.000 0.813 15 Q CB 2.854 31.577 28.738 -0.025 0.000 1.428 15 Q HN 0.746 nan 8.270 nan 0.000 0.402 16 G N 0.777 109.564 108.800 -0.023 0.000 2.506 16 G HA2 0.580 4.540 3.960 0.001 0.000 0.292 16 G HA3 0.580 4.540 3.960 0.001 0.000 0.292 16 G C -1.735 173.152 174.900 -0.022 0.000 1.425 16 G CA -0.848 44.238 45.100 -0.024 0.000 0.788 16 G HN 0.561 nan 8.290 nan 0.000 0.490 17 I N 0.666 121.212 120.570 -0.039 0.000 2.498 17 I HA 0.470 4.641 4.170 0.001 0.000 0.290 17 I C -0.971 175.083 176.117 -0.105 0.000 1.032 17 I CA -0.887 60.378 61.300 -0.058 0.000 1.073 17 I CB 2.144 40.102 38.000 -0.070 0.000 1.251 17 I HN 0.138 nan 8.210 nan 0.000 0.426 18 I N 4.959 125.469 120.570 -0.100 0.000 2.478 18 I HA 0.343 4.513 4.170 0.001 0.000 0.287 18 I C -0.575 175.371 176.117 -0.285 0.000 1.042 18 I CA -0.696 60.486 61.300 -0.197 0.000 1.067 18 I CB 1.563 39.550 38.000 -0.021 0.000 1.233 18 I HN 0.581 nan 8.210 nan 0.000 0.431 19 N N 5.551 123.837 118.700 -0.689 0.000 2.492 19 N HA 0.688 5.429 4.740 0.001 0.000 0.289 19 N C -1.251 173.832 175.510 -0.711 0.000 1.133 19 N CA -0.257 52.338 53.050 -0.760 0.000 0.961 19 N CB 1.436 39.001 38.487 -1.537 0.000 1.186 19 N HN 0.223 nan 8.380 nan 0.000 0.493 20 F N 0.031 119.818 119.950 -0.271 0.000 2.551 20 F HA 0.451 4.978 4.527 0.001 0.000 0.316 20 F C 0.013 175.894 175.800 0.135 0.000 1.089 20 F CA -0.717 57.285 58.000 0.005 0.000 0.915 20 F CB 2.019 41.029 39.000 0.017 0.000 1.186 20 F HN 0.354 nan 8.300 nan 0.000 0.456 21 E N 2.293 122.767 120.200 0.457 0.000 2.290 21 E HA 0.350 4.700 4.350 0.001 0.000 0.274 21 E C -1.862 174.890 176.600 0.254 0.000 0.889 21 E CA -0.672 55.945 56.400 0.362 0.000 0.760 21 E CB 2.155 32.121 29.700 0.444 0.000 1.206 21 E HN 0.721 nan 8.360 nan 0.000 0.419 22 Q N 3.996 123.905 119.800 0.182 0.000 2.274 22 Q HA 0.296 4.636 4.340 0.001 0.000 0.268 22 Q C -0.332 175.725 176.000 0.096 0.000 1.015 22 Q CA -0.442 55.441 55.803 0.133 0.000 0.775 22 Q CB 1.458 30.272 28.738 0.127 0.000 1.256 22 Q HN 0.576 nan 8.270 nan 0.000 0.442 23 K N 1.752 122.197 120.400 0.075 0.000 2.044 23 K HA 0.027 4.347 4.320 0.001 0.000 0.204 23 K C -0.266 176.361 176.600 0.046 0.000 1.049 23 K CA 1.019 57.338 56.287 0.055 0.000 0.945 23 K CB 0.354 32.878 32.500 0.041 0.000 0.724 23 K HN 0.536 nan 8.250 nan 0.000 0.440 24 E N -0.305 119.922 120.200 0.045 0.000 2.277 24 E HA 0.084 4.435 4.350 0.001 0.000 0.266 24 E C 0.434 177.057 176.600 0.039 0.000 0.901 24 E CA -0.304 56.118 56.400 0.036 0.000 0.782 24 E CB 1.922 31.639 29.700 0.028 0.000 1.228 24 E HN 0.007 nan 8.360 nan 0.000 0.424 25 S N 2.538 118.257 115.700 0.031 0.000 2.378 25 S HA -0.261 4.209 4.470 0.001 0.000 0.229 25 S C 0.956 175.575 174.600 0.031 0.000 1.052 25 S CA 1.521 59.738 58.200 0.029 0.000 1.084 25 S CB -0.193 63.019 63.200 0.020 0.000 0.950 25 S HN 0.547 nan 8.310 nan 0.000 0.440 26 N N 1.983 120.698 118.700 0.025 0.000 2.610 26 N HA 0.396 5.136 4.740 0.001 0.000 0.309 26 N C -0.004 175.526 175.510 0.033 0.000 1.536 26 N CA 0.331 53.395 53.050 0.025 0.000 0.954 26 N CB 0.801 39.292 38.487 0.006 0.000 1.310 26 N HN 0.582 nan 8.380 nan 0.000 0.502 27 G N 0.534 109.361 108.800 0.045 0.000 2.642 27 G HA2 0.464 4.425 3.960 0.001 0.000 0.291 27 G HA3 0.464 4.425 3.960 0.001 0.000 0.291 27 G C -2.690 172.249 174.900 0.066 0.000 1.345 27 G CA -1.004 44.125 45.100 0.048 0.000 1.043 27 G HN -0.001 nan 8.290 nan 0.000 0.528 28 P HA 0.233 nan 4.420 nan 0.000 0.271 28 P C -0.615 176.748 177.300 0.105 0.000 1.218 28 P CA -0.123 63.024 63.100 0.079 0.000 0.780 28 P CB 1.459 33.194 31.700 0.059 0.000 0.901 29 V N 4.074 124.071 119.914 0.138 0.000 2.398 29 V HA 0.243 4.363 4.120 0.001 0.000 0.286 29 V C 0.693 176.899 176.094 0.187 0.000 1.026 29 V CA -0.588 61.826 62.300 0.190 0.000 0.868 29 V CB 1.117 33.092 31.823 0.253 0.000 0.982 29 V HN 0.429 nan 8.190 nan 0.000 0.443 30 K N 3.205 123.728 120.400 0.206 0.000 2.234 30 K HA 0.597 4.917 4.320 0.001 0.000 0.282 30 K C -0.670 176.113 176.600 0.306 0.000 1.039 30 K CA -0.327 56.086 56.287 0.209 0.000 0.928 30 K CB 1.954 34.535 32.500 0.135 0.000 1.039 30 K HN 0.507 nan 8.250 nan 0.000 0.470 31 V N 4.826 124.861 119.914 0.202 0.000 2.531 31 V HA 0.744 4.865 4.120 0.001 0.000 0.301 31 V C -1.937 174.249 176.094 0.154 0.000 1.034 31 V CA -0.407 61.870 62.300 -0.037 0.000 0.865 31 V CB 0.486 32.044 31.823 -0.440 0.000 0.995 31 V HN 0.923 nan 8.190 nan 0.000 0.424 32 W N 5.000 126.169 121.300 -0.218 0.000 3.137 32 W HA 0.977 5.638 4.660 0.000 0.000 0.324 32 W C -0.445 176.006 176.519 -0.113 0.000 1.253 32 W CA -0.131 57.130 57.345 -0.139 0.000 1.183 32 W CB 0.908 30.314 29.460 -0.090 0.000 1.424 32 W HN 1.215 nan 8.180 nan 0.000 0.566 33 G N 0.654 109.413 108.800 -0.067 0.000 2.367 33 G HA2 0.507 4.468 3.960 0.001 0.000 0.272 33 G HA3 0.507 4.468 3.960 0.001 0.000 0.272 33 G C -1.469 173.396 174.900 -0.057 0.000 1.271 33 G CA -0.390 44.615 45.100 -0.159 0.000 0.893 33 G HN 1.019 nan 8.290 nan 0.000 0.485 34 S N -0.914 114.744 115.700 -0.068 0.000 2.556 34 S HA 0.773 5.243 4.470 0.001 0.000 0.271 34 S C -0.986 173.579 174.600 -0.059 0.000 1.135 34 S CA -0.616 57.551 58.200 -0.055 0.000 0.858 34 S CB 1.745 64.927 63.200 -0.029 0.000 1.114 34 S HN 0.764 nan 8.310 nan 0.000 0.468 35 I N 1.753 122.282 120.570 -0.068 0.000 2.533 35 I HA 0.480 4.651 4.170 0.001 0.000 0.290 35 I C -0.614 175.462 176.117 -0.068 0.000 1.056 35 I CA -0.804 60.457 61.300 -0.065 0.000 1.057 35 I CB 2.141 40.092 38.000 -0.081 0.000 1.240 35 I HN 0.449 nan 8.210 nan 0.000 0.423 36 K N 2.604 122.970 120.400 -0.057 0.000 2.313 36 K HA 0.738 5.058 4.320 0.001 0.000 0.235 36 K C 0.698 177.264 176.600 -0.057 0.000 1.035 36 K CA -0.647 55.610 56.287 -0.050 0.000 0.868 36 K CB 1.662 34.143 32.500 -0.033 0.000 1.232 36 K HN 0.852 nan 8.250 nan 0.000 0.459 37 G N -0.134 108.639 108.800 -0.045 0.000 2.179 37 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 37 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 37 G C -0.139 174.728 174.900 -0.056 0.000 0.977 37 G CA -0.136 44.940 45.100 -0.040 0.000 0.641 37 G HN 0.208 nan 8.290 nan 0.000 0.533 38 L N 1.743 122.910 121.223 -0.094 0.000 2.439 38 L HA 0.552 4.892 4.340 0.001 0.000 0.261 38 L C 1.516 178.384 176.870 -0.004 0.000 1.153 38 L CA 0.311 55.056 54.840 -0.160 0.000 0.808 38 L CB 0.627 42.493 42.059 -0.321 0.000 1.126 38 L HN 0.392 nan 8.230 nan 0.000 0.460 39 T N -0.925 113.709 114.554 0.134 0.000 2.897 39 T HA 0.208 4.558 4.350 0.001 0.000 0.294 39 T C 0.163 175.004 174.700 0.235 0.000 1.004 39 T CA -0.855 61.355 62.100 0.184 0.000 1.106 39 T CB 0.833 69.817 68.868 0.194 0.000 0.949 39 T HN 0.571 nan 8.240 nan 0.000 0.520 40 E N 1.371 121.641 120.200 0.115 0.000 2.452 40 E HA 0.371 4.721 4.350 0.001 0.000 0.261 40 E C 0.635 177.285 176.600 0.082 0.000 0.987 40 E CA 0.466 56.918 56.400 0.087 0.000 0.926 40 E CB -0.438 29.288 29.700 0.045 0.000 0.934 40 E HN 1.122 nan 8.360 nan 0.000 0.452 41 G N 2.296 111.141 108.800 0.076 0.000 2.298 41 G HA2 -0.048 3.912 3.960 0.001 0.000 0.309 41 G HA3 -0.048 3.912 3.960 0.001 0.000 0.309 41 G C -1.520 173.394 174.900 0.023 0.000 1.279 41 G CA -0.552 44.558 45.100 0.017 0.000 1.042 41 G HN 0.462 nan 8.290 nan 0.000 0.480 42 L N 1.692 122.869 121.223 -0.077 0.000 2.350 42 L HA 0.645 4.985 4.340 0.001 0.000 0.275 42 L C 0.403 177.127 176.870 -0.243 0.000 1.099 42 L CA -0.364 54.440 54.840 -0.059 0.000 0.808 42 L CB 0.998 43.035 42.059 -0.036 0.000 1.149 42 L HN 0.621 nan 8.230 nan 0.000 0.442 43 H N 1.147 120.238 119.070 0.035 0.000 2.759 43 H HA 0.337 4.893 4.556 0.000 0.000 0.354 43 H C 0.030 175.413 175.328 0.093 0.000 1.074 43 H CA -0.760 55.331 56.048 0.071 0.000 1.226 43 H CB 1.888 31.689 29.762 0.066 0.000 1.648 43 H HN 0.745 nan 8.280 nan 0.000 0.529 44 G N 1.495 110.419 108.800 0.208 0.000 2.391 44 G HA2 0.138 4.098 3.960 0.001 0.000 0.234 44 G HA3 0.138 4.098 3.960 0.001 0.000 0.234 44 G C -0.920 174.006 174.900 0.043 0.000 1.284 44 G CA 0.264 45.419 45.100 0.092 0.000 0.873 44 G HN 0.393 nan 8.290 nan 0.000 0.549 45 F N 2.449 122.125 119.950 -0.456 0.000 2.831 45 F HA 0.460 4.988 4.527 0.001 0.000 0.346 45 F C -0.460 175.216 175.800 -0.206 0.000 1.224 45 F CA -0.869 56.987 58.000 -0.241 0.000 1.048 45 F CB 1.061 40.032 39.000 -0.048 0.000 1.339 45 F HN 0.656 nan 8.300 nan 0.000 0.514 46 H N 2.805 121.827 119.070 -0.081 0.000 2.961 46 H HA 0.649 5.205 4.556 0.001 0.000 0.371 46 H C -1.274 174.007 175.328 -0.078 0.000 1.190 46 H CA -1.492 54.482 56.048 -0.124 0.000 1.138 46 H CB 2.156 31.738 29.762 -0.300 0.000 1.816 46 H HN 0.200 nan 8.280 nan 0.000 0.551 47 V N 2.924 122.883 119.914 0.075 0.000 2.432 47 V HA 0.088 4.208 4.120 0.001 0.000 0.271 47 V C 0.247 176.433 176.094 0.154 0.000 1.046 47 V CA -0.251 62.103 62.300 0.090 0.000 0.945 47 V CB 0.100 31.967 31.823 0.072 0.000 0.992 47 V HN 0.716 nan 8.190 nan 0.000 0.471 48 H N 2.756 121.840 119.070 0.023 0.000 2.508 48 H HA 0.232 4.789 4.556 0.001 0.000 0.344 48 H C 0.850 176.111 175.328 -0.110 0.000 1.192 48 H CA -0.430 55.643 56.048 0.041 0.000 1.290 48 H CB 2.207 32.012 29.762 0.072 0.000 1.571 48 H HN 0.737 nan 8.280 nan 0.000 0.555 49 E N 1.553 121.659 120.200 -0.158 0.000 2.107 49 E HA -0.074 4.276 4.350 0.001 0.000 0.191 49 E C -0.479 175.798 176.600 -0.538 0.000 0.982 49 E CA 0.843 56.964 56.400 -0.466 0.000 0.809 49 E CB 0.307 29.542 29.700 -0.775 0.000 0.756 49 E HN 0.233 nan 8.360 nan 0.000 0.459 50 F N -0.463 119.489 119.950 0.003 0.000 2.443 50 F HA 0.422 4.949 4.527 0.001 0.000 0.335 50 F C 0.966 176.737 175.800 -0.048 0.000 1.104 50 F CA -0.943 57.038 58.000 -0.032 0.000 1.013 50 F CB 1.750 40.747 39.000 -0.006 0.000 1.136 50 F HN -0.138 nan 8.300 nan 0.000 0.470 51 G N 1.287 110.157 108.800 0.118 0.000 3.574 51 G HA2 0.077 4.037 3.960 0.001 0.000 0.262 51 G HA3 0.077 4.037 3.960 0.001 0.000 0.262 51 G C -0.693 174.233 174.900 0.043 0.000 1.231 51 G CA -0.106 45.013 45.100 0.031 0.000 1.608 51 G HN 0.504 nan 8.290 nan 0.000 0.628 52 D N 0.382 120.832 120.400 0.083 0.000 2.440 52 D HA 0.184 4.824 4.640 0.001 0.000 0.239 52 D C -0.123 176.192 176.300 0.025 0.000 1.084 52 D CA -0.606 53.417 54.000 0.037 0.000 0.843 52 D CB 0.821 41.634 40.800 0.021 0.000 1.097 52 D HN -0.005 nan 8.370 nan 0.000 0.531 53 N N 2.305 121.006 118.700 0.000 0.000 2.401 53 N HA 0.010 4.750 4.740 0.001 0.000 0.264 53 N C 1.209 176.712 175.510 -0.012 0.000 1.238 53 N CA 0.057 53.104 53.050 -0.006 0.000 0.889 53 N CB 0.969 39.446 38.487 -0.016 0.000 1.196 53 N HN 0.492 nan 8.380 nan 0.000 0.511 54 T N -2.442 112.104 114.554 -0.013 0.000 2.833 54 T HA -0.030 4.321 4.350 0.001 0.000 0.269 54 T C 1.222 175.913 174.700 -0.014 0.000 1.054 54 T CA 0.837 62.927 62.100 -0.017 0.000 1.135 54 T CB 0.138 68.991 68.868 -0.025 0.000 0.869 54 T HN 0.131 nan 8.240 nan 0.000 0.466 55 A N 0.683 123.497 122.820 -0.010 0.000 2.985 55 A HA 0.740 5.060 4.320 0.001 0.000 0.303 55 A C 1.116 178.697 177.584 -0.006 0.000 1.048 55 A CA -0.045 51.988 52.037 -0.007 0.000 1.016 55 A CB -0.752 18.247 19.000 -0.003 0.000 1.118 55 A HN 1.175 nan 8.150 nan 0.000 0.529 56 G N -0.907 107.887 108.800 -0.011 0.000 2.598 56 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 56 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 56 G C 0.979 175.866 174.900 -0.022 0.000 1.302 56 G CA -0.182 44.908 45.100 -0.017 0.000 0.903 56 G HN 0.800 nan 8.290 nan 0.000 0.575 57 c N -0.115 118.461 118.600 -0.039 0.000 2.419 57 c HA 0.058 4.628 4.570 0.001 0.000 0.283 57 c C 3.172 177.236 174.090 -0.044 0.000 1.373 57 c CA 1.924 58.212 56.329 -0.068 0.000 1.781 57 c CB -1.581 40.862 42.510 -0.111 0.000 1.886 57 c HN 0.859 nan 8.230 nan 0.000 0.520 58 T N 1.404 115.953 114.554 -0.008 0.000 2.759 58 T HA -0.149 4.201 4.350 0.001 0.000 0.269 58 T C 1.862 176.598 174.700 0.060 0.000 1.042 58 T CA 1.997 64.114 62.100 0.028 0.000 1.140 58 T CB -0.308 68.575 68.868 0.025 0.000 0.864 58 T HN 0.789 nan 8.240 nan 0.000 0.455 59 S N 1.174 116.902 115.700 0.047 0.000 2.607 59 S HA 0.263 4.734 4.470 0.001 0.000 0.224 59 S C 2.074 176.765 174.600 0.152 0.000 0.969 59 S CA 0.442 58.684 58.200 0.071 0.000 0.927 59 S CB -0.271 62.944 63.200 0.024 0.000 0.772 59 S HN 0.473 nan 8.310 nan 0.000 0.533 60 A N 1.391 124.295 122.820 0.140 0.000 2.168 60 A HA 0.500 4.820 4.320 0.001 0.000 0.215 60 A C 1.600 179.378 177.584 0.325 0.000 1.152 60 A CA 0.632 52.790 52.037 0.201 0.000 0.716 60 A CB -1.286 17.748 19.000 0.057 0.000 0.794 60 A HN 1.374 nan 8.150 nan 0.000 0.465 61 G N -0.817 108.186 108.800 0.338 0.000 2.598 61 G HA2 -0.163 3.797 3.960 0.001 0.000 0.244 61 G HA3 -0.163 3.797 3.960 0.001 0.000 0.244 61 G C -2.635 172.409 174.900 0.241 0.000 1.302 61 G CA -0.153 45.132 45.100 0.309 0.000 0.903 61 G HN 0.490 nan 8.290 nan 0.000 0.575 62 P HA 0.372 nan 4.420 nan 0.000 0.297 62 P C -0.175 176.929 177.300 -0.326 0.000 1.307 62 P CA -0.622 62.381 63.100 -0.161 0.000 0.773 62 P CB 0.309 31.883 31.700 -0.210 0.000 1.265 63 H N -1.211 117.505 119.070 -0.589 0.000 2.897 63 H HA 0.036 4.593 4.556 0.000 0.000 0.347 63 H C -0.021 175.076 175.328 -0.385 0.000 1.068 63 H CA -0.609 55.080 56.048 -0.599 0.000 1.426 63 H CB -0.066 29.376 29.762 -0.535 0.000 1.410 63 H HN 0.266 nan 8.280 nan 0.000 0.597 64 F N 3.600 123.405 119.950 -0.242 0.000 2.538 64 F HA -0.018 4.509 4.527 0.000 0.000 0.382 64 F C 0.126 175.799 175.800 -0.211 0.000 1.069 64 F CA -0.511 57.348 58.000 -0.234 0.000 1.138 64 F CB -0.287 38.609 39.000 -0.173 0.000 1.068 64 F HN 0.491 nan 8.300 nan 0.000 0.556 65 N N 7.950 126.382 118.700 -0.448 0.000 2.711 65 N HA 0.335 5.076 4.740 0.001 0.000 0.263 65 N C -2.356 172.937 175.510 -0.362 0.000 1.667 65 N CA -1.565 51.229 53.050 -0.426 0.000 0.785 65 N CB 0.629 38.928 38.487 -0.313 0.000 1.231 65 N HN 0.219 nan 8.380 nan 0.000 0.503 66 P HA 0.021 nan 4.420 nan 0.000 0.239 66 P C 0.501 177.722 177.300 -0.133 0.000 1.184 66 P CA 0.661 63.605 63.100 -0.259 0.000 0.760 66 P CB 0.425 31.965 31.700 -0.267 0.000 0.884 67 L N -1.295 119.841 121.223 -0.146 0.000 2.808 67 L HA 0.185 4.526 4.340 0.001 0.000 0.246 67 L C 0.153 177.000 176.870 -0.039 0.000 1.153 67 L CA -0.119 54.685 54.840 -0.061 0.000 0.956 67 L CB -0.276 41.758 42.059 -0.041 0.000 1.270 67 L HN -0.187 nan 8.230 nan 0.000 0.528 68 S N 1.016 116.688 115.700 -0.047 0.000 3.608 68 S HA -0.157 4.314 4.470 0.001 0.000 0.382 68 S C 0.409 175.016 174.600 0.011 0.000 0.945 68 S CA 0.667 58.857 58.200 -0.017 0.000 1.256 68 S CB -1.237 61.955 63.200 -0.012 0.000 0.913 68 S HN 0.449 nan 8.310 nan 0.000 0.518 69 R N 0.871 121.400 120.500 0.048 0.000 2.944 69 R HA 0.528 4.868 4.340 0.001 0.000 0.233 69 R C 0.403 176.760 176.300 0.095 0.000 1.346 69 R CA -1.075 55.051 56.100 0.044 0.000 1.082 69 R CB 0.837 31.133 30.300 -0.007 0.000 1.434 69 R HN 0.478 nan 8.270 nan 0.000 0.510 70 K N -0.086 120.301 120.400 -0.021 0.000 2.090 70 K HA 0.255 4.575 4.320 0.001 0.000 0.249 70 K C -0.278 176.093 176.600 -0.383 0.000 0.995 70 K CA -0.677 55.575 56.287 -0.059 0.000 0.914 70 K CB 0.697 33.173 32.500 -0.040 0.000 1.057 70 K HN 0.446 nan 8.250 nan 0.000 0.462 71 H N -0.973 117.795 119.070 -0.503 0.000 2.652 71 H HA 0.407 4.963 4.556 0.000 0.000 0.349 71 H C -0.071 175.066 175.328 -0.317 0.000 1.099 71 H CA 1.129 56.776 56.048 -0.668 0.000 1.417 71 H CB 0.913 30.545 29.762 -0.217 0.000 1.457 71 H HN 0.799 nan 8.280 nan 0.000 0.568 72 G N 1.647 109.978 108.800 -0.783 0.000 2.706 72 G HA2 0.478 4.438 3.960 0.001 0.000 0.307 72 G HA3 0.478 4.438 3.960 0.001 0.000 0.307 72 G C -0.542 174.083 174.900 -0.459 0.000 1.307 72 G CA -0.461 44.378 45.100 -0.435 0.000 0.790 72 G HN 0.888 nan 8.290 nan 0.000 0.503 73 G N -0.895 107.782 108.800 -0.206 0.000 2.488 73 G HA2 0.569 4.529 3.960 0.001 0.000 0.318 73 G HA3 0.569 4.529 3.960 0.001 0.000 0.318 73 G C -1.215 173.636 174.900 -0.082 0.000 1.188 73 G CA -1.008 44.026 45.100 -0.110 0.000 0.944 73 G HN 0.312 nan 8.290 nan 0.000 0.495 74 P HA -0.096 nan 4.420 nan 0.000 0.218 74 P C 1.493 178.791 177.300 -0.003 0.000 1.148 74 P CA 1.153 64.256 63.100 0.004 0.000 0.822 74 P CB 0.275 32.005 31.700 0.049 0.000 0.784 75 K N -0.773 119.623 120.400 -0.006 0.000 2.305 75 K HA 0.029 4.349 4.320 0.001 0.000 0.199 75 K C 0.504 177.093 176.600 -0.019 0.000 1.047 75 K CA 0.458 56.742 56.287 -0.005 0.000 0.976 75 K CB -0.608 31.891 32.500 -0.001 0.000 0.765 75 K HN 0.250 nan 8.250 nan 0.000 0.474 76 D N 1.335 121.711 120.400 -0.039 0.000 2.390 76 D HA -0.061 4.580 4.640 0.001 0.000 0.236 76 D C 1.145 177.417 176.300 -0.047 0.000 1.189 76 D CA 0.342 54.312 54.000 -0.050 0.000 0.887 76 D CB 0.918 41.669 40.800 -0.081 0.000 1.198 76 D HN 0.116 nan 8.370 nan 0.000 0.444 77 E N 0.028 120.203 120.200 -0.042 0.000 2.102 77 E HA -0.112 4.239 4.350 0.001 0.000 0.190 77 E C 0.003 176.572 176.600 -0.051 0.000 0.971 77 E CA 0.185 56.564 56.400 -0.036 0.000 0.821 77 E CB 0.303 29.988 29.700 -0.024 0.000 0.777 77 E HN 0.247 nan 8.360 nan 0.000 0.460 78 E N 1.032 121.193 120.200 -0.065 0.000 2.070 78 E HA 0.124 4.475 4.350 0.001 0.000 0.282 78 E C -1.010 175.502 176.600 -0.147 0.000 1.104 78 E CA -0.091 56.257 56.400 -0.087 0.000 0.876 78 E CB 0.314 29.968 29.700 -0.077 0.000 1.055 78 E HN 0.205 nan 8.360 nan 0.000 0.401 79 R N 1.744 122.143 120.500 -0.167 0.000 2.690 79 R HA 0.389 4.730 4.340 0.001 0.000 0.269 79 R C -1.224 174.951 176.300 -0.208 0.000 1.037 79 R CA -0.784 55.156 56.100 -0.268 0.000 0.877 79 R CB 0.359 30.534 30.300 -0.208 0.000 1.255 79 R HN 0.437 nan 8.270 nan 0.000 0.467 80 H N 0.203 119.188 119.070 -0.142 0.000 2.615 80 H HA 0.154 4.710 4.556 0.000 0.000 0.363 80 H C 0.859 176.062 175.328 -0.209 0.000 1.148 80 H CA -0.471 55.479 56.048 -0.164 0.000 1.401 80 H CB 1.408 31.113 29.762 -0.095 0.000 1.461 80 H HN 0.302 nan 8.280 nan 0.000 0.588 81 V N 2.199 121.987 119.914 -0.211 0.000 2.469 81 V HA -0.208 3.912 4.120 0.001 0.000 0.251 81 V C 2.218 178.261 176.094 -0.085 0.000 1.064 81 V CA 2.323 64.438 62.300 -0.308 0.000 1.066 81 V CB -0.689 30.659 31.823 -0.792 0.000 0.667 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -0.917 107.877 108.800 -0.010 0.000 2.920 82 G HA2 -0.051 3.910 3.960 0.001 0.000 0.208 82 G HA3 -0.051 3.910 3.960 0.001 0.000 0.208 82 G C 0.092 175.011 174.900 0.033 0.000 1.159 82 G CA -0.121 45.026 45.100 0.079 0.000 0.784 82 G HN 0.451 nan 8.290 nan 0.000 0.535 83 D N 0.881 121.290 120.400 0.016 0.000 2.435 83 D HA 0.219 4.859 4.640 0.001 0.000 0.230 83 D C 1.197 177.546 176.300 0.082 0.000 1.215 83 D CA -0.015 53.983 54.000 -0.003 0.000 0.947 83 D CB 0.982 41.667 40.800 -0.191 0.000 1.048 83 D HN 0.105 nan 8.370 nan 0.000 0.512 84 L N 1.301 122.640 121.223 0.193 0.000 2.653 84 L HA 0.255 4.595 4.340 0.001 0.000 0.231 84 L C 1.513 178.543 176.870 0.267 0.000 1.153 84 L CA -0.233 54.746 54.840 0.232 0.000 0.933 84 L CB -0.559 41.681 42.059 0.302 0.000 1.175 84 L HN 0.540 nan 8.230 nan 0.000 0.473 85 G N 0.929 109.877 108.800 0.247 0.000 2.509 85 G HA2 -0.249 3.712 3.960 0.001 0.000 0.259 85 G HA3 -0.249 3.712 3.960 0.001 0.000 0.259 85 G C -0.253 174.784 174.900 0.227 0.000 1.169 85 G CA -0.450 44.772 45.100 0.203 0.000 0.953 85 G HN 0.293 nan 8.290 nan 0.000 0.563 86 N N -0.022 118.765 118.700 0.146 0.000 2.335 86 N HA 0.642 5.382 4.740 0.001 0.000 0.304 86 N C 0.008 175.525 175.510 0.011 0.000 1.135 86 N CA 0.269 53.382 53.050 0.105 0.000 0.817 86 N CB 2.231 40.763 38.487 0.075 0.000 1.294 86 N HN 1.301 nan 8.380 nan 0.000 0.497 87 V N -1.651 118.233 119.914 -0.051 0.000 2.919 87 V HA 0.708 4.828 4.120 0.001 0.000 0.316 87 V C -0.070 176.004 176.094 -0.034 0.000 1.077 87 V CA -0.472 61.730 62.300 -0.164 0.000 0.977 87 V CB 1.678 33.241 31.823 -0.433 0.000 1.039 87 V HN 0.542 nan 8.190 nan 0.000 0.441 88 T N 3.209 117.739 114.554 -0.039 0.000 2.770 88 T HA 0.768 5.118 4.350 0.001 0.000 0.283 88 T C 0.035 174.744 174.700 0.016 0.000 0.988 88 T CA 0.126 62.234 62.100 0.014 0.000 0.957 88 T CB 1.178 70.045 68.868 -0.002 0.000 0.930 88 T HN 1.338 nan 8.240 nan 0.000 0.443 89 A N 3.462 126.326 122.820 0.073 0.000 2.309 89 A HA 0.643 4.963 4.320 0.001 0.000 0.298 89 A C 0.258 177.862 177.584 0.034 0.000 1.165 89 A CA -0.873 51.188 52.037 0.040 0.000 0.821 89 A CB 0.320 19.354 19.000 0.057 0.000 1.102 89 A HN 0.858 nan 8.150 nan 0.000 0.500 90 D N 1.082 121.489 120.400 0.012 0.000 2.451 90 D HA 0.200 4.841 4.640 0.001 0.000 0.259 90 D C 0.888 177.196 176.300 0.014 0.000 1.201 90 D CA -0.408 53.598 54.000 0.010 0.000 1.028 90 D CB 0.454 41.255 40.800 0.001 0.000 1.095 90 D HN 0.458 nan 8.370 nan 0.000 0.539 91 K N -0.658 119.749 120.400 0.011 0.000 2.286 91 K HA -0.166 4.155 4.320 0.001 0.000 0.203 91 K C 0.658 177.264 176.600 0.010 0.000 1.045 91 K CA 1.534 57.828 56.287 0.012 0.000 0.935 91 K CB -0.264 32.241 32.500 0.008 0.000 0.737 91 K HN 0.249 nan 8.250 nan 0.000 0.460 92 D N 0.080 120.483 120.400 0.005 0.000 2.347 92 D HA 0.051 4.691 4.640 0.001 0.000 0.213 92 D C 0.958 177.258 176.300 -0.000 0.000 0.985 92 D CA 1.097 55.098 54.000 0.002 0.000 0.879 92 D CB 0.438 41.237 40.800 -0.002 0.000 0.919 92 D HN 0.498 nan 8.370 nan 0.000 0.526 93 G N 0.483 109.285 108.800 0.003 0.000 2.142 93 G HA2 -0.230 3.731 3.960 0.001 0.000 0.225 93 G HA3 -0.230 3.731 3.960 0.001 0.000 0.225 93 G C 0.053 174.938 174.900 -0.025 0.000 1.015 93 G CA 0.053 45.151 45.100 -0.002 0.000 0.716 93 G HN 0.241 nan 8.290 nan 0.000 0.508 94 V N 0.264 120.166 119.914 -0.020 0.000 2.435 94 V HA 0.825 4.945 4.120 0.001 0.000 0.290 94 V C 0.530 176.602 176.094 -0.037 0.000 1.030 94 V CA -0.227 62.054 62.300 -0.032 0.000 0.881 94 V CB 1.772 33.581 31.823 -0.022 0.000 0.983 94 V HN 1.242 nan 8.190 nan 0.000 0.445 95 A N 3.175 125.958 122.820 -0.061 0.000 2.267 95 A HA 0.628 4.949 4.320 0.001 0.000 0.315 95 A C -0.577 176.958 177.584 -0.083 0.000 1.297 95 A CA -0.605 51.386 52.037 -0.076 0.000 0.865 95 A CB 0.292 19.223 19.000 -0.114 0.000 1.165 95 A HN 0.750 nan 8.150 nan 0.000 0.513 96 D N 2.754 123.118 120.400 -0.060 0.000 2.411 96 D HA 0.317 4.958 4.640 0.001 0.000 0.225 96 D C -0.035 176.229 176.300 -0.061 0.000 1.156 96 D CA 0.258 54.234 54.000 -0.039 0.000 0.874 96 D CB 1.410 42.202 40.800 -0.012 0.000 1.034 96 D HN 0.201 nan 8.370 nan 0.000 0.502 97 V N 1.683 121.542 119.914 -0.092 0.000 2.546 97 V HA 0.435 4.555 4.120 0.001 0.000 0.284 97 V C 0.582 176.663 176.094 -0.022 0.000 1.050 97 V CA -0.150 62.060 62.300 -0.150 0.000 0.981 97 V CB 1.556 33.205 31.823 -0.290 0.000 0.990 97 V HN 0.524 nan 8.190 nan 0.000 0.474 98 S N 5.444 121.130 115.700 -0.024 0.000 2.461 98 S HA 0.618 5.088 4.470 0.001 0.000 0.245 98 S C -1.251 173.361 174.600 0.020 0.000 1.039 98 S CA -0.460 57.769 58.200 0.048 0.000 1.077 98 S CB 0.186 63.406 63.200 0.033 0.000 1.171 98 S HN 0.544 nan 8.310 nan 0.000 0.433 99 I N 2.992 123.592 120.570 0.049 0.000 2.730 99 I HA 0.530 4.700 4.170 0.001 0.000 0.298 99 I C -0.418 175.746 176.117 0.078 0.000 1.089 99 I CA -0.649 60.686 61.300 0.057 0.000 1.041 99 I CB 2.318 40.372 38.000 0.089 0.000 1.235 99 I HN 0.587 nan 8.210 nan 0.000 0.423 100 E N 3.815 124.057 120.200 0.070 0.000 2.210 100 E HA 0.458 4.808 4.350 0.001 0.000 0.266 100 E C -1.869 174.784 176.600 0.089 0.000 0.883 100 E CA -0.512 55.935 56.400 0.078 0.000 0.761 100 E CB 2.195 31.925 29.700 0.051 0.000 1.156 100 E HN 0.593 nan 8.360 nan 0.000 0.412 101 D N 1.539 122.006 120.400 0.112 0.000 2.934 101 D HA 0.295 4.935 4.640 0.001 0.000 0.230 101 D C -0.762 175.608 176.300 0.116 0.000 1.204 101 D CA -0.430 53.639 54.000 0.114 0.000 0.873 101 D CB 2.014 42.899 40.800 0.142 0.000 1.645 101 D HN 0.215 nan 8.370 nan 0.000 0.502 102 S N 1.213 116.971 115.700 0.098 0.000 2.629 102 S HA 0.130 4.600 4.470 0.001 0.000 0.236 102 S C 1.075 175.740 174.600 0.108 0.000 1.010 102 S CA -0.250 58.005 58.200 0.092 0.000 0.981 102 S CB 0.630 63.870 63.200 0.065 0.000 0.919 102 S HN 0.391 nan 8.310 nan 0.000 0.514 103 V N 1.992 121.983 119.914 0.128 0.000 2.490 103 V HA 0.233 4.353 4.120 0.001 0.000 0.238 103 V C 1.169 177.412 176.094 0.248 0.000 1.056 103 V CA 0.333 62.740 62.300 0.178 0.000 1.075 103 V CB -0.454 31.442 31.823 0.120 0.000 0.746 103 V HN 0.572 nan 8.190 nan 0.000 0.479 104 I N -0.732 119.952 120.570 0.189 0.000 3.246 104 I HA 0.393 4.563 4.170 0.001 0.000 0.280 104 I C 0.200 176.444 176.117 0.211 0.000 1.239 104 I CA 0.659 62.089 61.300 0.216 0.000 1.336 104 I CB 0.467 38.591 38.000 0.207 0.000 1.383 104 I HN 0.196 nan 8.210 nan 0.000 0.617 105 S N 1.947 117.763 115.700 0.193 0.000 2.615 105 S HA 0.544 5.014 4.470 0.001 0.000 0.269 105 S C -0.227 174.425 174.600 0.088 0.000 1.161 105 S CA -0.892 57.394 58.200 0.142 0.000 0.817 105 S CB 1.469 64.748 63.200 0.132 0.000 1.131 105 S HN 0.681 nan 8.310 nan 0.000 0.467 106 L N 2.315 123.579 121.223 0.067 0.000 2.818 106 L HA 0.398 4.738 4.340 0.001 0.000 0.243 106 L C 0.269 177.152 176.870 0.021 0.000 1.185 106 L CA -0.077 54.777 54.840 0.023 0.000 0.988 106 L CB -0.110 41.972 42.059 0.038 0.000 1.292 106 L HN 0.681 nan 8.230 nan 0.000 0.519 107 S N -2.008 113.715 115.700 0.038 0.000 2.661 107 S HA 0.792 5.263 4.470 0.001 0.000 0.268 107 S C -0.062 174.565 174.600 0.045 0.000 1.162 107 S CA -0.194 58.025 58.200 0.032 0.000 0.817 107 S CB 1.673 64.888 63.200 0.026 0.000 1.141 107 S HN 0.338 nan 8.310 nan 0.000 0.477 108 G N 0.996 109.817 108.800 0.035 0.000 2.750 108 G HA2 -0.149 3.811 3.960 0.001 0.000 0.228 108 G HA3 -0.149 3.811 3.960 0.001 0.000 0.228 108 G C -0.075 174.861 174.900 0.061 0.000 1.367 108 G CA 0.459 45.578 45.100 0.030 0.000 0.871 108 G HN 0.850 nan 8.290 nan 0.000 0.560 109 D N -0.351 120.075 120.400 0.043 0.000 2.178 109 D HA -0.057 4.583 4.640 0.001 0.000 0.201 109 D C 1.612 178.094 176.300 0.303 0.000 0.980 109 D CA 1.695 55.762 54.000 0.113 0.000 0.842 109 D CB -0.206 40.620 40.800 0.044 0.000 0.948 109 D HN 0.679 nan 8.370 nan 0.000 0.472 110 H N -0.695 118.453 119.070 0.129 0.000 2.537 110 H HA 0.191 4.747 4.556 0.001 0.000 0.295 110 H C 0.371 175.839 175.328 0.234 0.000 1.054 110 H CA -0.956 55.224 56.048 0.221 0.000 1.156 110 H CB 0.166 30.005 29.762 0.128 0.000 1.468 110 H HN 0.018 nan 8.280 nan 0.000 0.551 111 C N 2.180 121.622 119.300 0.236 0.000 2.563 111 C HA -0.046 4.414 4.460 0.001 0.000 0.411 111 C C 2.038 177.007 174.990 -0.035 0.000 1.386 111 C CA 0.078 59.145 59.018 0.081 0.000 1.703 111 C CB -1.142 26.613 27.740 0.025 0.000 2.596 111 C HN 0.726 nan 8.230 nan 0.000 0.605 112 I N 5.052 125.554 120.570 -0.113 0.000 4.018 112 I HA 0.337 4.507 4.170 0.001 0.000 0.337 112 I C 0.411 176.347 176.117 -0.302 0.000 1.327 112 I CA -0.227 60.908 61.300 -0.275 0.000 1.100 112 I CB -0.394 37.465 38.000 -0.236 0.000 1.025 112 I HN 0.398 nan 8.210 nan 0.000 0.396 113 I N 3.641 124.077 120.570 -0.223 0.000 2.710 113 I HA 0.086 4.256 4.170 0.001 0.000 0.286 113 I C 1.537 177.547 176.117 -0.178 0.000 1.181 113 I CA 1.515 62.698 61.300 -0.195 0.000 1.430 113 I CB 0.052 37.978 38.000 -0.124 0.000 1.367 113 I HN 0.606 nan 8.210 nan 0.000 0.577 114 G N 5.677 114.382 108.800 -0.158 0.000 2.179 114 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 114 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 114 G C 0.547 175.366 174.900 -0.136 0.000 0.977 114 G CA -0.036 44.992 45.100 -0.120 0.000 0.641 114 G HN 0.639 nan 8.290 nan 0.000 0.533 115 R N -0.642 119.734 120.500 -0.206 0.000 2.730 115 R HA 0.718 5.059 4.340 0.001 0.000 0.228 115 R C -0.445 175.766 176.300 -0.148 0.000 1.312 115 R CA -0.235 55.736 56.100 -0.215 0.000 1.093 115 R CB 0.560 30.619 30.300 -0.401 0.000 1.583 115 R HN 0.120 nan 8.270 nan 0.000 0.535 116 T N 1.525 116.017 114.554 -0.103 0.000 2.824 116 T HA 0.324 4.674 4.350 0.001 0.000 0.282 116 T C -1.091 173.577 174.700 -0.053 0.000 0.993 116 T CA -0.617 61.443 62.100 -0.066 0.000 0.967 116 T CB 1.284 70.135 68.868 -0.028 0.000 0.960 116 T HN 0.163 nan 8.240 nan 0.000 0.441 117 L N 4.960 126.135 121.223 -0.080 0.000 2.292 117 L HA 0.746 5.086 4.340 0.001 0.000 0.284 117 L C -0.985 175.800 176.870 -0.141 0.000 1.065 117 L CA -0.199 54.577 54.840 -0.107 0.000 0.806 117 L CB 0.910 42.928 42.059 -0.069 0.000 1.175 117 L HN 0.435 nan 8.230 nan 0.000 0.431 118 V N 5.503 125.309 119.914 -0.181 0.000 2.656 118 V HA 0.545 4.665 4.120 0.001 0.000 0.307 118 V C -0.739 175.250 176.094 -0.175 0.000 1.051 118 V CA -0.763 61.391 62.300 -0.243 0.000 0.893 118 V CB 2.018 33.554 31.823 -0.479 0.000 0.999 118 V HN 0.584 nan 8.190 nan 0.000 0.426 119 V N 4.628 124.473 119.914 -0.116 0.000 2.448 119 V HA 0.583 4.703 4.120 0.001 0.000 0.295 119 V C -0.409 175.664 176.094 -0.036 0.000 1.025 119 V CA -0.229 62.100 62.300 0.048 0.000 0.859 119 V CB 1.401 33.306 31.823 0.137 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.431 120 H N 3.407 122.548 119.070 0.117 0.000 2.517 120 H HA 0.308 4.865 4.556 0.000 0.000 0.346 120 H C 0.680 176.162 175.328 0.256 0.000 1.222 120 H CA 0.107 56.247 56.048 0.154 0.000 1.314 120 H CB 1.933 31.795 29.762 0.167 0.000 1.609 120 H HN 0.836 nan 8.280 nan 0.000 0.571 121 E N 0.883 121.299 120.200 0.359 0.000 2.077 121 E HA -0.094 4.256 4.350 0.001 0.000 0.193 121 E C -0.298 176.427 176.600 0.208 0.000 0.989 121 E CA 1.196 57.764 56.400 0.280 0.000 0.800 121 E CB 0.383 30.190 29.700 0.177 0.000 0.746 121 E HN 0.423 nan 8.360 nan 0.000 0.452 122 K N -0.853 119.618 120.400 0.118 0.000 2.261 122 K HA 0.571 4.892 4.320 0.001 0.000 0.242 122 K C -0.911 175.652 176.600 -0.062 0.000 1.083 122 K CA -0.649 55.608 56.287 -0.049 0.000 0.880 122 K CB 1.368 33.863 32.500 -0.008 0.000 1.353 122 K HN 0.015 nan 8.250 nan 0.000 0.486 123 A N 1.235 123.999 122.820 -0.094 0.000 2.511 123 A HA 0.011 4.332 4.320 0.001 0.000 0.242 123 A C -0.277 177.328 177.584 0.035 0.000 1.069 123 A CA 0.102 52.118 52.037 -0.035 0.000 0.763 123 A CB -0.061 18.916 19.000 -0.039 0.000 1.001 123 A HN 0.623 nan 8.150 nan 0.000 0.498 124 D N 1.571 122.029 120.400 0.096 0.000 2.339 124 D HA 0.098 4.739 4.640 0.001 0.000 0.256 124 D C 0.394 176.772 176.300 0.130 0.000 1.214 124 D CA -0.067 54.035 54.000 0.169 0.000 0.877 124 D CB 0.868 41.855 40.800 0.312 0.000 1.111 124 D HN 0.553 nan 8.370 nan 0.000 0.478 125 D N 3.816 124.277 120.400 0.102 0.000 2.363 125 D HA -0.087 4.554 4.640 0.001 0.000 0.226 125 D C 1.252 177.610 176.300 0.097 0.000 1.020 125 D CA -0.062 53.983 54.000 0.075 0.000 0.892 125 D CB -0.480 40.346 40.800 0.043 0.000 0.900 125 D HN 0.564 nan 8.370 nan 0.000 0.531 126 L N -1.426 119.896 121.223 0.166 0.000 4.232 126 L HA -0.219 4.122 4.340 0.001 0.000 0.415 126 L C 1.215 178.157 176.870 0.120 0.000 1.168 126 L CA 0.197 55.117 54.840 0.133 0.000 0.966 126 L CB -2.237 39.851 42.059 0.049 0.000 2.052 126 L HN 0.428 nan 8.230 nan 0.000 0.887 127 G N -0.143 108.775 108.800 0.196 0.000 2.160 127 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 127 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 127 G C 0.515 175.445 174.900 0.049 0.000 1.022 127 G CA 0.639 45.813 45.100 0.123 0.000 0.741 127 G HN 0.545 nan 8.290 nan 0.000 0.508 128 K N -0.255 120.170 120.400 0.042 0.000 2.514 128 K HA 0.322 4.642 4.320 0.001 0.000 0.207 128 K C 1.970 178.581 176.600 0.017 0.000 1.035 128 K CA 0.277 56.577 56.287 0.022 0.000 1.113 128 K CB 0.800 33.311 32.500 0.017 0.000 0.846 128 K HN 0.266 nan 8.250 nan 0.000 0.491 129 G N 0.361 109.172 108.800 0.018 0.000 2.880 129 G HA2 0.084 4.044 3.960 0.001 0.000 0.209 129 G HA3 0.084 4.044 3.960 0.001 0.000 0.209 129 G C 0.933 175.836 174.900 0.005 0.000 1.157 129 G CA 0.404 45.510 45.100 0.010 0.000 0.779 129 G HN 0.377 nan 8.290 nan 0.000 0.539 130 G N -0.059 108.743 108.800 0.004 0.000 2.136 130 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 130 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 130 G C -0.043 174.856 174.900 -0.001 0.000 0.989 130 G CA 0.385 45.486 45.100 0.001 0.000 0.682 130 G HN 1.188 nan 8.290 nan 0.000 0.522 131 N N -1.923 116.776 118.700 -0.003 0.000 2.610 131 N HA 0.564 5.304 4.740 0.001 0.000 0.264 131 N C 0.321 175.825 175.510 -0.009 0.000 1.348 131 N CA -0.471 52.576 53.050 -0.006 0.000 0.819 131 N CB 0.699 39.182 38.487 -0.007 0.000 1.521 131 N HN -0.142 nan 8.380 nan 0.000 0.497 132 E N -0.113 120.081 120.200 -0.011 0.000 2.160 132 E HA -0.187 4.163 4.350 0.001 0.000 0.195 132 E C 1.105 177.690 176.600 -0.026 0.000 0.991 132 E CA 1.304 57.696 56.400 -0.014 0.000 0.810 132 E CB 0.009 29.701 29.700 -0.012 0.000 0.742 132 E HN 0.704 nan 8.360 nan 0.000 0.466 133 E N -0.427 119.755 120.200 -0.030 0.000 2.110 133 E HA -0.123 4.228 4.350 0.001 0.000 0.193 133 E C 1.957 178.514 176.600 -0.072 0.000 0.988 133 E CA 1.269 57.639 56.400 -0.051 0.000 0.804 133 E CB -0.562 29.113 29.700 -0.041 0.000 0.745 133 E HN 0.150 nan 8.360 nan 0.000 0.458 134 S N -0.943 114.730 115.700 -0.044 0.000 2.399 134 S HA -0.150 4.320 4.470 0.001 0.000 0.231 134 S C 1.898 176.483 174.600 -0.025 0.000 1.022 134 S CA 1.956 60.135 58.200 -0.035 0.000 0.983 134 S CB -0.651 62.548 63.200 -0.001 0.000 0.803 134 S HN 0.550 nan 8.310 nan 0.000 0.480 135 T N -2.215 112.329 114.554 -0.015 0.000 3.148 135 T HA 0.278 4.628 4.350 0.001 0.000 0.253 135 T C 1.399 176.113 174.700 0.023 0.000 1.134 135 T CA 0.289 62.399 62.100 0.018 0.000 1.051 135 T CB 0.017 68.890 68.868 0.009 0.000 0.959 135 T HN 0.382 nan 8.240 nan 0.000 0.525 136 K N 0.688 121.046 120.400 -0.070 0.000 2.309 136 K HA 0.127 4.447 4.320 0.001 0.000 0.210 136 K C 2.167 178.548 176.600 -0.365 0.000 1.114 136 K CA 1.053 57.271 56.287 -0.115 0.000 0.912 136 K CB 0.479 32.908 32.500 -0.118 0.000 1.198 136 K HN 0.398 nan 8.250 nan 0.000 0.471 137 T N -3.049 111.235 114.554 -0.449 0.000 3.003 137 T HA 0.215 4.565 4.350 0.001 0.000 0.261 137 T C 1.178 175.518 174.700 -0.600 0.000 1.003 137 T CA 0.448 62.206 62.100 -0.570 0.000 0.917 137 T CB 0.983 69.671 68.868 -0.300 0.000 1.084 137 T HN 0.326 nan 8.240 nan 0.000 0.522 138 G N 2.617 111.101 108.800 -0.528 0.000 2.168 138 G HA2 -0.337 3.623 3.960 0.001 0.000 0.257 138 G HA3 -0.337 3.623 3.960 0.001 0.000 0.257 138 G C 0.417 175.272 174.900 -0.076 0.000 0.997 138 G CA 0.137 45.122 45.100 -0.192 0.000 0.708 138 G HN 0.625 nan 8.290 nan 0.000 0.520 139 N N -2.253 116.381 118.700 -0.109 0.000 2.714 139 N HA -0.278 4.462 4.740 0.001 0.000 0.250 139 N C 1.499 176.984 175.510 -0.042 0.000 1.117 139 N CA 1.499 54.514 53.050 -0.058 0.000 0.719 139 N CB -1.306 37.166 38.487 -0.025 0.000 1.081 139 N HN 1.552 nan 8.380 nan 0.000 0.557 140 A N -0.041 122.726 122.820 -0.088 0.000 2.209 140 A HA 0.376 4.697 4.320 0.001 0.000 0.212 140 A C 1.601 179.188 177.584 0.005 0.000 1.158 140 A CA 1.845 53.831 52.037 -0.084 0.000 0.742 140 A CB -0.285 18.567 19.000 -0.247 0.000 0.790 140 A HN 1.184 nan 8.150 nan 0.000 0.472 141 G N -0.919 107.901 108.800 0.033 0.000 2.562 141 G HA2 -0.178 3.782 3.960 0.001 0.000 0.250 141 G HA3 -0.178 3.782 3.960 0.001 0.000 0.250 141 G C 0.243 175.308 174.900 0.275 0.000 1.269 141 G CA -0.166 45.011 45.100 0.127 0.000 0.919 141 G HN 0.875 nan 8.290 nan 0.000 0.574 142 S N 0.517 116.341 115.700 0.207 0.000 2.563 142 S HA 0.305 4.775 4.470 0.001 0.000 0.284 142 S C 0.974 175.682 174.600 0.180 0.000 1.331 142 S CA 0.232 58.534 58.200 0.169 0.000 1.047 142 S CB 0.246 63.508 63.200 0.104 0.000 0.859 142 S HN 0.608 nan 8.310 nan 0.000 0.514 143 R N 2.959 123.485 120.500 0.043 0.000 2.235 143 R HA 0.227 4.568 4.340 0.001 0.000 0.338 143 R C 0.802 177.052 176.300 -0.083 0.000 1.087 143 R CA -0.235 55.776 56.100 -0.148 0.000 0.948 143 R CB 0.143 30.324 30.300 -0.197 0.000 1.099 143 R HN 0.605 nan 8.270 nan 0.000 0.483 144 L N 1.351 122.537 121.223 -0.062 0.000 2.072 144 L HA 0.059 4.399 4.340 0.001 0.000 0.205 144 L C 0.909 177.746 176.870 -0.054 0.000 1.079 144 L CA 0.949 55.770 54.840 -0.031 0.000 0.752 144 L CB -0.053 42.001 42.059 -0.008 0.000 0.906 144 L HN 0.602 nan 8.230 nan 0.000 0.436 145 A N -1.426 121.346 122.820 -0.081 0.000 2.594 145 A HA 0.598 4.918 4.320 0.001 0.000 0.295 145 A C -1.118 176.409 177.584 -0.095 0.000 1.071 145 A CA -0.550 51.444 52.037 -0.071 0.000 0.685 145 A CB 1.331 20.303 19.000 -0.048 0.000 1.285 145 A HN 0.288 nan 8.150 nan 0.000 0.405 146 c N -0.877 117.673 118.600 -0.082 0.000 3.318 146 c HA 1.062 5.632 4.570 0.001 0.000 0.322 146 c C 0.113 174.166 174.090 -0.061 0.000 1.398 146 c CA -0.094 56.178 56.329 -0.095 0.000 1.339 146 c CB 1.230 43.658 42.510 -0.137 0.000 1.668 146 c HN 2.352 nan 8.230 nan 0.000 0.462 147 G N -0.140 108.626 108.800 -0.057 0.000 2.698 147 G HA2 0.629 4.589 3.960 0.001 0.000 0.293 147 G HA3 0.629 4.589 3.960 0.001 0.000 0.293 147 G C -1.611 173.258 174.900 -0.051 0.000 1.437 147 G CA -0.509 44.566 45.100 -0.042 0.000 0.852 147 G HN 1.205 nan 8.290 nan 0.000 0.499 148 V N 1.073 120.958 119.914 -0.049 0.000 2.607 148 V HA 0.339 4.459 4.120 0.001 0.000 0.289 148 V C 0.396 176.441 176.094 -0.082 0.000 1.053 148 V CA -0.352 61.909 62.300 -0.064 0.000 0.996 148 V CB 1.391 33.184 31.823 -0.050 0.000 0.995 148 V HN 0.544 nan 8.190 nan 0.000 0.476 149 I N 3.993 124.485 120.570 -0.130 0.000 2.337 149 I HA 0.516 4.687 4.170 0.001 0.000 0.291 149 I C 0.864 176.888 176.117 -0.155 0.000 1.046 149 I CA 0.526 61.713 61.300 -0.188 0.000 1.324 149 I CB 0.812 38.608 38.000 -0.341 0.000 1.409 149 I HN 0.754 nan 8.210 nan 0.000 0.494 150 G N 6.190 114.924 108.800 -0.111 0.000 2.537 150 G HA2 0.690 4.651 3.960 0.001 0.000 0.308 150 G HA3 0.690 4.651 3.960 0.001 0.000 0.308 150 G C -0.652 174.212 174.900 -0.060 0.000 1.237 150 G CA -0.807 44.247 45.100 -0.077 0.000 0.968 150 G HN 0.428 nan 8.290 nan 0.000 0.481 151 I N 1.316 121.860 120.570 -0.043 0.000 2.533 151 I HA 0.352 4.523 4.170 0.001 0.000 0.284 151 I C 0.969 177.080 176.117 -0.010 0.000 1.109 151 I CA 0.179 61.464 61.300 -0.025 0.000 1.412 151 I CB 1.163 39.152 38.000 -0.018 0.000 1.396 151 I HN 0.517 nan 8.210 nan 0.000 0.543 152 A N 6.310 129.133 122.820 0.004 0.000 2.299 152 A HA 0.477 4.797 4.320 0.001 0.000 0.332 152 A C -0.217 177.379 177.584 0.021 0.000 1.131 152 A CA -0.532 51.512 52.037 0.011 0.000 0.844 152 A CB 1.059 20.069 19.000 0.017 0.000 1.251 152 A HN 0.714 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.813 119.800 0.021 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 153 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481