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 3ecv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 T N -1.626 112.962 114.554 0.056 0.000 3.054 2 T HA 0.401 4.751 4.350 0.001 0.000 0.255 2 T C 0.346 175.115 174.700 0.115 0.000 1.035 2 T CA 0.431 62.579 62.100 0.079 0.000 0.941 2 T CB -0.260 68.651 68.868 0.073 0.000 1.026 2 T HN 0.581 nan 8.240 nan 0.000 0.533 3 K N 0.559 121.021 120.400 0.105 0.000 2.501 3 K HA 0.775 5.096 4.320 0.001 0.000 0.252 3 K C -1.410 175.250 176.600 0.101 0.000 0.934 3 K CA -0.797 55.573 56.287 0.137 0.000 0.797 3 K CB 2.647 35.225 32.500 0.131 0.000 1.270 3 K HN 0.209 nan 8.250 nan 0.000 0.431 4 A N 1.369 124.277 122.820 0.147 0.000 2.569 4 A HA 0.884 5.205 4.320 0.001 0.000 0.290 4 A C -1.661 176.057 177.584 0.223 0.000 1.136 4 A CA -0.748 51.341 52.037 0.087 0.000 0.710 4 A CB 2.130 21.062 19.000 -0.113 0.000 1.303 4 A HN 0.395 nan 8.150 nan 0.000 0.413 5 V N -1.080 118.929 119.914 0.158 0.000 3.147 5 V HA 0.636 4.756 4.120 0.001 0.000 0.299 5 V C -1.661 174.517 176.094 0.139 0.000 1.302 5 V CA -0.308 62.085 62.300 0.156 0.000 1.015 5 V CB 1.847 33.684 31.823 0.023 0.000 1.086 5 V HN 1.613 nan 8.190 nan 0.000 0.437 6 C N 4.969 124.359 119.300 0.150 0.000 2.516 6 C HA 0.715 5.176 4.460 0.001 0.000 0.338 6 C C -0.701 174.313 174.990 0.041 0.000 1.132 6 C CA -0.403 58.676 59.018 0.102 0.000 1.310 6 C CB 0.939 28.788 27.740 0.181 0.000 1.898 6 C HN 0.780 nan 8.230 nan 0.000 0.452 7 V N 7.107 127.030 119.914 0.015 0.000 2.348 7 V HA 0.357 4.478 4.120 0.001 0.000 0.270 7 V C -0.229 175.864 176.094 -0.002 0.000 1.037 7 V CA -0.298 62.001 62.300 -0.002 0.000 0.872 7 V CB 0.989 32.807 31.823 -0.008 0.000 1.002 7 V HN 0.613 nan 8.190 nan 0.000 0.464 8 L N 6.527 127.750 121.223 0.000 0.000 2.275 8 L HA 0.575 4.916 4.340 0.001 0.000 0.288 8 L C 0.032 176.893 176.870 -0.015 0.000 1.046 8 L CA 0.042 54.880 54.840 -0.003 0.000 0.805 8 L CB 1.090 43.159 42.059 0.017 0.000 1.193 8 L HN 0.576 nan 8.230 nan 0.000 0.426 9 K N 1.276 121.662 120.400 -0.024 0.000 2.498 9 K HA 0.820 5.140 4.320 0.001 0.000 0.254 9 K C -0.375 176.206 176.600 -0.033 0.000 0.933 9 K CA -0.594 55.678 56.287 -0.025 0.000 0.806 9 K CB 2.489 34.976 32.500 -0.022 0.000 1.301 9 K HN 0.731 nan 8.250 nan 0.000 0.432 10 G N 0.112 108.893 108.800 -0.033 0.000 3.021 10 G HA2 0.134 4.095 3.960 0.001 0.000 0.290 10 G HA3 0.134 4.095 3.960 0.001 0.000 0.290 10 G C -0.529 174.354 174.900 -0.028 0.000 1.291 10 G CA -0.462 44.617 45.100 -0.036 0.000 0.834 10 G HN 0.532 nan 8.290 nan 0.000 0.564 11 D N -0.249 120.136 120.400 -0.026 0.000 2.378 11 D HA 0.172 4.813 4.640 0.001 0.000 0.222 11 D C 1.255 177.546 176.300 -0.015 0.000 0.980 11 D CA 1.216 55.205 54.000 -0.019 0.000 0.907 11 D CB 0.360 41.150 40.800 -0.017 0.000 0.899 11 D HN 0.470 nan 8.370 nan 0.000 0.527 12 G N 0.158 108.948 108.800 -0.018 0.000 3.247 12 G HA2 0.375 4.335 3.960 0.001 0.000 0.226 12 G HA3 0.375 4.335 3.960 0.001 0.000 0.226 12 G C -2.009 172.880 174.900 -0.018 0.000 1.220 12 G CA -0.600 44.491 45.100 -0.015 0.000 0.875 12 G HN -0.119 nan 8.290 nan 0.000 0.606 13 P HA 0.224 nan 4.420 nan 0.000 0.257 13 P C -0.131 177.151 177.300 -0.029 0.000 1.325 13 P CA -0.068 63.020 63.100 -0.020 0.000 0.850 13 P CB 0.341 32.031 31.700 -0.016 0.000 1.324 14 V N 2.586 122.478 119.914 -0.037 0.000 2.427 14 V HA 0.162 4.283 4.120 0.001 0.000 0.268 14 V C 0.507 176.578 176.094 -0.038 0.000 1.046 14 V CA 0.136 62.406 62.300 -0.050 0.000 0.970 14 V CB 0.146 31.925 31.823 -0.072 0.000 1.001 14 V HN 0.311 nan 8.190 nan 0.000 0.476 15 Q N 3.952 123.731 119.800 -0.034 0.000 2.377 15 Q HA 0.872 5.213 4.340 0.001 0.000 0.279 15 Q C -0.543 175.443 176.000 -0.023 0.000 1.049 15 Q CA -0.947 54.841 55.803 -0.025 0.000 0.825 15 Q CB 2.880 31.605 28.738 -0.022 0.000 1.401 15 Q HN 0.752 nan 8.270 nan 0.000 0.404 16 G N 1.100 109.891 108.800 -0.016 0.000 2.547 16 G HA2 0.520 4.480 3.960 0.001 0.000 0.291 16 G HA3 0.520 4.480 3.960 0.001 0.000 0.291 16 G C -1.616 173.272 174.900 -0.020 0.000 1.471 16 G CA -0.901 44.189 45.100 -0.017 0.000 0.798 16 G HN 0.574 nan 8.290 nan 0.000 0.504 17 I N 1.472 122.017 120.570 -0.042 0.000 2.389 17 I HA 0.387 4.558 4.170 0.001 0.000 0.288 17 I C -0.682 175.354 176.117 -0.135 0.000 0.999 17 I CA -0.861 60.398 61.300 -0.069 0.000 1.129 17 I CB 1.773 39.729 38.000 -0.073 0.000 1.288 17 I HN 0.118 nan 8.210 nan 0.000 0.444 18 I N 5.540 126.024 120.570 -0.143 0.000 2.362 18 I HA 0.305 4.476 4.170 0.001 0.000 0.289 18 I C -0.334 175.470 176.117 -0.522 0.000 0.994 18 I CA -0.701 60.422 61.300 -0.296 0.000 1.158 18 I CB 1.096 39.031 38.000 -0.108 0.000 1.315 18 I HN 0.562 nan 8.210 nan 0.000 0.451 19 N N 6.456 124.590 118.700 -0.944 0.000 2.443 19 N HA 0.613 5.354 4.740 0.001 0.000 0.295 19 N C -1.167 173.608 175.510 -1.224 0.000 1.076 19 N CA -0.318 52.047 53.050 -1.140 0.000 0.919 19 N CB 1.231 38.611 38.487 -1.845 0.000 1.176 19 N HN 0.201 nan 8.380 nan 0.000 0.487 20 F N 0.122 119.870 119.950 -0.338 0.000 2.495 20 F HA 0.458 4.985 4.527 0.001 0.000 0.327 20 F C 0.371 176.272 175.800 0.168 0.000 1.103 20 F CA -0.785 57.211 58.000 -0.007 0.000 0.949 20 F CB 1.641 40.652 39.000 0.019 0.000 1.142 20 F HN 0.326 nan 8.300 nan 0.000 0.457 21 E N 2.168 122.679 120.200 0.517 0.000 2.246 21 E HA 0.266 4.616 4.350 0.001 0.000 0.266 21 E C -1.536 175.221 176.600 0.262 0.000 0.880 21 E CA -0.640 55.995 56.400 0.392 0.000 0.762 21 E CB 1.887 31.842 29.700 0.426 0.000 1.180 21 E HN 0.746 nan 8.360 nan 0.000 0.416 22 Q N 4.932 124.843 119.800 0.185 0.000 3.090 22 Q HA 0.195 4.535 4.340 0.001 0.000 0.241 22 Q C -0.034 176.024 176.000 0.097 0.000 0.958 22 Q CA -0.318 55.565 55.803 0.134 0.000 0.715 22 Q CB 0.653 29.466 28.738 0.126 0.000 1.298 22 Q HN 0.456 nan 8.270 nan 0.000 0.468 23 K N 0.816 121.265 120.400 0.082 0.000 2.283 23 K HA -0.028 4.293 4.320 0.001 0.000 0.202 23 K C -0.375 176.253 176.600 0.047 0.000 1.048 23 K CA 0.933 57.255 56.287 0.059 0.000 0.948 23 K CB 0.420 32.946 32.500 0.045 0.000 0.742 23 K HN 0.525 nan 8.250 nan 0.000 0.458 24 E N 0.400 120.629 120.200 0.048 0.000 2.191 24 E HA 0.076 4.427 4.350 0.001 0.000 0.263 24 E C 0.304 176.930 176.600 0.043 0.000 0.881 24 E CA -0.263 56.160 56.400 0.039 0.000 0.757 24 E CB 1.685 31.405 29.700 0.033 0.000 1.147 24 E HN 0.007 nan 8.360 nan 0.000 0.414 25 S N 2.396 118.117 115.700 0.036 0.000 2.507 25 S HA -0.145 4.326 4.470 0.001 0.000 0.235 25 S C 1.064 175.683 174.600 0.032 0.000 0.988 25 S CA 0.853 59.074 58.200 0.035 0.000 0.944 25 S CB -0.184 63.032 63.200 0.026 0.000 0.762 25 S HN 0.600 nan 8.310 nan 0.000 0.526 26 N N 0.966 119.684 118.700 0.029 0.000 2.177 26 N HA 0.252 4.993 4.740 0.001 0.000 0.218 26 N C 0.470 176.000 175.510 0.033 0.000 1.182 26 N CA 0.171 53.236 53.050 0.025 0.000 0.882 26 N CB -0.131 38.364 38.487 0.013 0.000 1.052 26 N HN 0.367 nan 8.380 nan 0.000 0.519 27 G N 0.731 109.556 108.800 0.042 0.000 2.557 27 G HA2 0.575 4.536 3.960 0.001 0.000 0.302 27 G HA3 0.575 4.536 3.960 0.001 0.000 0.302 27 G C -2.809 172.131 174.900 0.066 0.000 1.311 27 G CA -1.339 43.789 45.100 0.047 0.000 1.030 27 G HN 0.051 nan 8.290 nan 0.000 0.509 28 P HA 0.278 nan 4.420 nan 0.000 0.275 28 P C -0.336 177.032 177.300 0.114 0.000 1.228 28 P CA -0.447 62.705 63.100 0.087 0.000 0.786 28 P CB 1.092 32.836 31.700 0.074 0.000 0.927 29 V N 2.805 122.808 119.914 0.148 0.000 2.461 29 V HA 0.180 4.301 4.120 0.001 0.000 0.275 29 V C 0.785 177.010 176.094 0.217 0.000 1.047 29 V CA -0.272 62.151 62.300 0.205 0.000 0.955 29 V CB 0.182 32.160 31.823 0.258 0.000 0.988 29 V HN 0.448 nan 8.190 nan 0.000 0.471 30 K N 3.567 124.110 120.400 0.238 0.000 2.234 30 K HA 0.562 4.883 4.320 0.001 0.000 0.282 30 K C -1.116 175.687 176.600 0.340 0.000 1.039 30 K CA -0.396 56.037 56.287 0.244 0.000 0.928 30 K CB 1.312 33.930 32.500 0.197 0.000 1.039 30 K HN 0.560 nan 8.250 nan 0.000 0.470 31 V N 5.655 125.713 119.914 0.240 0.000 2.378 31 V HA 0.486 4.607 4.120 0.001 0.000 0.288 31 V C -0.901 175.282 176.094 0.149 0.000 1.016 31 V CA -0.737 61.580 62.300 0.027 0.000 0.840 31 V CB 0.311 32.142 31.823 0.013 0.000 0.994 31 V HN 0.896 nan 8.190 nan 0.000 0.431 32 W N 3.599 124.771 121.300 -0.212 0.000 3.031 32 W HA 0.972 5.633 4.660 0.000 0.000 0.337 32 W C 0.041 176.472 176.519 -0.147 0.000 1.187 32 W CA -0.080 57.179 57.345 -0.144 0.000 1.166 32 W CB 1.600 31.004 29.460 -0.093 0.000 1.437 32 W HN 0.974 nan 8.180 nan 0.000 0.551 33 G N 0.392 109.156 108.800 -0.059 0.000 2.403 33 G HA2 0.412 4.372 3.960 0.001 0.000 0.223 33 G HA3 0.412 4.372 3.960 0.001 0.000 0.223 33 G C -1.437 173.422 174.900 -0.068 0.000 1.287 33 G CA -0.327 44.675 45.100 -0.162 0.000 0.982 33 G HN 0.924 nan 8.290 nan 0.000 0.471 34 S N -0.848 114.804 115.700 -0.079 0.000 2.533 34 S HA 0.728 5.198 4.470 0.001 0.000 0.271 34 S C -1.136 173.432 174.600 -0.052 0.000 1.143 34 S CA -0.553 57.613 58.200 -0.056 0.000 0.891 34 S CB 1.129 64.311 63.200 -0.030 0.000 1.105 34 S HN 0.749 nan 8.310 nan 0.000 0.468 35 I N 3.333 123.870 120.570 -0.055 0.000 2.582 35 I HA 0.531 4.702 4.170 0.001 0.000 0.292 35 I C -0.509 175.578 176.117 -0.049 0.000 1.066 35 I CA -0.884 60.388 61.300 -0.046 0.000 1.053 35 I CB 2.256 40.228 38.000 -0.047 0.000 1.241 35 I HN 0.566 nan 8.210 nan 0.000 0.421 36 K N 2.517 122.891 120.400 -0.044 0.000 2.395 36 K HA 0.865 5.186 4.320 0.001 0.000 0.245 36 K C 0.438 177.011 176.600 -0.046 0.000 1.017 36 K CA -0.480 55.783 56.287 -0.039 0.000 0.852 36 K CB 2.168 34.653 32.500 -0.026 0.000 1.311 36 K HN 0.768 nan 8.250 nan 0.000 0.452 37 G N -0.230 108.547 108.800 -0.039 0.000 2.175 37 G HA2 -0.145 3.815 3.960 0.001 0.000 0.244 37 G HA3 -0.145 3.815 3.960 0.001 0.000 0.244 37 G C -0.458 174.408 174.900 -0.058 0.000 0.982 37 G CA -0.041 45.035 45.100 -0.041 0.000 0.641 37 G HN 0.248 nan 8.290 nan 0.000 0.527 38 L N 1.740 122.918 121.223 -0.076 0.000 2.375 38 L HA 0.649 4.990 4.340 0.001 0.000 0.268 38 L C 1.556 178.441 176.870 0.024 0.000 1.058 38 L CA 0.047 54.812 54.840 -0.126 0.000 0.803 38 L CB 0.746 42.625 42.059 -0.301 0.000 1.212 38 L HN 0.442 nan 8.230 nan 0.000 0.451 39 T N -1.399 113.236 114.554 0.135 0.000 2.932 39 T HA 0.099 4.450 4.350 0.001 0.000 0.312 39 T C 0.364 175.196 174.700 0.220 0.000 1.071 39 T CA -0.584 61.624 62.100 0.180 0.000 1.128 39 T CB 0.490 69.476 68.868 0.197 0.000 0.984 39 T HN 0.549 nan 8.240 nan 0.000 0.549 40 E N 0.917 121.183 120.200 0.111 0.000 2.508 40 E HA 0.345 4.695 4.350 0.001 0.000 0.266 40 E C 1.050 177.685 176.600 0.058 0.000 1.010 40 E CA 1.215 57.662 56.400 0.078 0.000 0.955 40 E CB -0.381 29.343 29.700 0.040 0.000 0.946 40 E HN 1.125 nan 8.360 nan 0.000 0.454 41 G N 1.901 110.724 108.800 0.040 0.000 2.451 41 G HA2 -0.211 3.749 3.960 0.001 0.000 0.208 41 G HA3 -0.211 3.749 3.960 0.001 0.000 0.208 41 G C -1.368 173.513 174.900 -0.031 0.000 1.248 41 G CA -0.450 44.640 45.100 -0.016 0.000 0.989 41 G HN 0.486 nan 8.290 nan 0.000 0.559 42 L N 1.987 123.130 121.223 -0.135 0.000 2.289 42 L HA 0.683 5.024 4.340 0.001 0.000 0.285 42 L C 0.158 176.853 176.870 -0.291 0.000 1.049 42 L CA -0.373 54.398 54.840 -0.116 0.000 0.804 42 L CB 1.222 43.237 42.059 -0.073 0.000 1.195 42 L HN 0.634 nan 8.230 nan 0.000 0.428 43 H N 2.193 121.285 119.070 0.036 0.000 2.667 43 H HA 0.393 4.950 4.556 0.001 0.000 0.353 43 H C -0.044 175.337 175.328 0.089 0.000 1.072 43 H CA -0.758 55.334 56.048 0.074 0.000 1.214 43 H CB 1.904 31.712 29.762 0.076 0.000 1.600 43 H HN 0.729 nan 8.280 nan 0.000 0.527 44 G N 1.611 110.536 108.800 0.208 0.000 2.441 44 G HA2 0.224 4.185 3.960 0.001 0.000 0.243 44 G HA3 0.224 4.185 3.960 0.001 0.000 0.243 44 G C -0.999 173.914 174.900 0.022 0.000 1.281 44 G CA -0.015 45.110 45.100 0.041 0.000 0.854 44 G HN 0.397 nan 8.290 nan 0.000 0.560 45 F N 2.660 122.360 119.950 -0.417 0.000 2.610 45 F HA 0.455 4.983 4.527 0.001 0.000 0.355 45 F C -0.183 175.452 175.800 -0.276 0.000 1.140 45 F CA -0.938 56.941 58.000 -0.201 0.000 1.037 45 F CB 0.917 39.880 39.000 -0.062 0.000 1.287 45 F HN 0.584 nan 8.300 nan 0.000 0.457 46 H N 2.522 121.590 119.070 -0.002 0.000 2.731 46 H HA 0.718 5.274 4.556 0.001 0.000 0.368 46 H C -1.052 174.237 175.328 -0.064 0.000 1.168 46 H CA -1.393 54.606 56.048 -0.081 0.000 1.181 46 H CB 2.194 31.857 29.762 -0.165 0.000 1.743 46 H HN 0.196 nan 8.280 nan 0.000 0.547 47 V N 2.834 122.775 119.914 0.046 0.000 2.370 47 V HA 0.143 4.264 4.120 0.001 0.000 0.279 47 V C 0.099 176.233 176.094 0.067 0.000 1.029 47 V CA -0.546 61.791 62.300 0.061 0.000 0.870 47 V CB 0.423 32.272 31.823 0.044 0.000 0.984 47 V HN 0.740 nan 8.190 nan 0.000 0.451 48 H N 2.513 121.590 119.070 0.011 0.000 2.559 48 H HA 0.313 4.870 4.556 0.001 0.000 0.343 48 H C 0.682 175.940 175.328 -0.116 0.000 1.209 48 H CA -0.547 55.513 56.048 0.020 0.000 1.287 48 H CB 2.390 32.190 29.762 0.064 0.000 1.650 48 H HN 0.677 nan 8.280 nan 0.000 0.567 49 E N 1.029 121.138 120.200 -0.150 0.000 2.158 49 E HA -0.036 4.315 4.350 0.001 0.000 0.191 49 E C -0.531 175.686 176.600 -0.638 0.000 0.982 49 E CA 0.661 56.757 56.400 -0.507 0.000 0.823 49 E CB 0.378 29.554 29.700 -0.872 0.000 0.766 49 E HN 0.219 nan 8.360 nan 0.000 0.468 50 F N -0.599 119.353 119.950 0.003 0.000 2.482 50 F HA 0.398 4.925 4.527 0.000 0.000 0.331 50 F C 0.875 176.648 175.800 -0.044 0.000 1.115 50 F CA -1.053 56.929 58.000 -0.030 0.000 0.955 50 F CB 1.808 40.804 39.000 -0.006 0.000 1.136 50 F HN -0.204 nan 8.300 nan 0.000 0.452 51 G N 1.509 110.393 108.800 0.139 0.000 3.401 51 G HA2 0.113 4.073 3.960 0.001 0.000 0.251 51 G HA3 0.113 4.073 3.960 0.001 0.000 0.251 51 G C -0.745 174.187 174.900 0.055 0.000 0.960 51 G CA -0.088 45.041 45.100 0.049 0.000 1.900 51 G HN 0.485 nan 8.290 nan 0.000 0.645 52 D N 0.309 120.761 120.400 0.086 0.000 2.440 52 D HA 0.146 4.787 4.640 0.001 0.000 0.239 52 D C 0.086 176.397 176.300 0.019 0.000 1.084 52 D CA -0.731 53.291 54.000 0.036 0.000 0.843 52 D CB 1.221 42.029 40.800 0.012 0.000 1.097 52 D HN 0.053 nan 8.370 nan 0.000 0.531 53 N N 1.730 120.428 118.700 -0.004 0.000 2.273 53 N HA -0.026 4.714 4.740 0.001 0.000 0.231 53 N C 1.295 176.795 175.510 -0.017 0.000 1.134 53 N CA 0.262 53.305 53.050 -0.013 0.000 0.856 53 N CB 0.319 38.795 38.487 -0.018 0.000 1.068 53 N HN 0.425 nan 8.380 nan 0.000 0.510 54 T N -3.511 111.031 114.554 -0.020 0.000 2.929 54 T HA -0.019 4.332 4.350 0.001 0.000 0.271 54 T C 1.012 175.700 174.700 -0.021 0.000 1.085 54 T CA 1.023 63.108 62.100 -0.024 0.000 1.125 54 T CB -0.038 68.810 68.868 -0.032 0.000 0.874 54 T HN 0.124 nan 8.240 nan 0.000 0.494 55 A N 0.143 122.952 122.820 -0.018 0.000 2.806 55 A HA 0.732 5.053 4.320 0.001 0.000 0.266 55 A C 0.960 178.534 177.584 -0.016 0.000 0.926 55 A CA -0.026 52.001 52.037 -0.016 0.000 1.068 55 A CB -0.386 18.606 19.000 -0.014 0.000 1.189 55 A HN 1.306 nan 8.150 nan 0.000 0.481 56 G N -1.180 107.608 108.800 -0.020 0.000 2.741 56 G HA2 -0.225 3.736 3.960 0.001 0.000 0.222 56 G HA3 -0.225 3.736 3.960 0.001 0.000 0.222 56 G C 0.871 175.750 174.900 -0.035 0.000 1.364 56 G CA -0.346 44.738 45.100 -0.027 0.000 0.866 56 G HN 0.904 nan 8.290 nan 0.000 0.555 57 c N 0.328 118.895 118.600 -0.055 0.000 2.409 57 c HA -0.043 4.527 4.570 0.001 0.000 0.284 57 c C 3.312 177.357 174.090 -0.075 0.000 1.354 57 c CA 2.491 58.767 56.329 -0.089 0.000 1.787 57 c CB -1.962 40.464 42.510 -0.139 0.000 1.900 57 c HN 1.269 nan 8.230 nan 0.000 0.520 58 T N 0.283 114.815 114.554 -0.036 0.000 2.881 58 T HA -0.142 4.208 4.350 0.001 0.000 0.270 58 T C 1.541 176.263 174.700 0.036 0.000 1.068 58 T CA 1.898 63.998 62.100 0.001 0.000 1.131 58 T CB -0.579 68.296 68.868 0.011 0.000 0.871 58 T HN 0.659 nan 8.240 nan 0.000 0.479 59 S N 1.299 117.016 115.700 0.028 0.000 2.603 59 S HA 0.479 4.950 4.470 0.001 0.000 0.220 59 S C 2.213 176.896 174.600 0.138 0.000 0.967 59 S CA 0.219 58.451 58.200 0.054 0.000 0.920 59 S CB -0.370 62.836 63.200 0.010 0.000 0.773 59 S HN 0.698 nan 8.310 nan 0.000 0.529 60 A N 1.786 124.680 122.820 0.123 0.000 2.067 60 A HA 0.440 4.760 4.320 0.001 0.000 0.219 60 A C 1.727 179.497 177.584 0.310 0.000 1.158 60 A CA 0.921 53.068 52.037 0.184 0.000 0.661 60 A CB -1.352 17.664 19.000 0.027 0.000 0.801 60 A HN 1.288 nan 8.150 nan 0.000 0.452 61 G N -1.034 107.943 108.800 0.295 0.000 2.562 61 G HA2 -0.198 3.763 3.960 0.001 0.000 0.250 61 G HA3 -0.198 3.763 3.960 0.001 0.000 0.250 61 G C -2.330 172.745 174.900 0.292 0.000 1.269 61 G CA -0.109 45.177 45.100 0.310 0.000 0.919 61 G HN 0.497 nan 8.290 nan 0.000 0.574 62 P HA 0.206 nan 4.420 nan 0.000 0.282 62 P C 0.141 177.375 177.300 -0.109 0.000 1.286 62 P CA -0.215 62.873 63.100 -0.019 0.000 0.777 62 P CB 0.066 31.699 31.700 -0.112 0.000 1.184 63 H N -1.508 117.292 119.070 -0.450 0.000 2.790 63 H HA 0.044 4.601 4.556 0.001 0.000 0.358 63 H C -0.050 175.091 175.328 -0.312 0.000 1.103 63 H CA -0.621 55.099 56.048 -0.546 0.000 1.426 63 H CB 0.028 29.396 29.762 -0.658 0.000 1.424 63 H HN 0.256 nan 8.280 nan 0.000 0.599 64 F N 3.474 123.278 119.950 -0.243 0.000 2.519 64 F HA 0.002 4.530 4.527 0.001 0.000 0.375 64 F C 0.121 175.810 175.800 -0.185 0.000 1.084 64 F CA -0.481 57.389 58.000 -0.216 0.000 1.147 64 F CB -0.269 38.629 39.000 -0.171 0.000 1.088 64 F HN 0.461 nan 8.300 nan 0.000 0.555 65 N N 7.871 126.312 118.700 -0.431 0.000 2.711 65 N HA 0.310 5.051 4.740 0.001 0.000 0.263 65 N C -2.196 173.093 175.510 -0.368 0.000 1.667 65 N CA -1.368 51.440 53.050 -0.403 0.000 0.785 65 N CB 0.670 38.940 38.487 -0.361 0.000 1.231 65 N HN 0.250 nan 8.380 nan 0.000 0.503 66 P HA 0.013 nan 4.420 nan 0.000 0.224 66 P C 0.920 178.139 177.300 -0.135 0.000 1.157 66 P CA 0.527 63.471 63.100 -0.260 0.000 0.799 66 P CB 0.508 32.073 31.700 -0.224 0.000 0.809 67 L N -0.492 120.643 121.223 -0.147 0.000 2.650 67 L HA 0.082 4.423 4.340 0.001 0.000 0.235 67 L C 0.708 177.553 176.870 -0.042 0.000 1.149 67 L CA 0.166 54.971 54.840 -0.059 0.000 0.887 67 L CB -1.075 40.960 42.059 -0.040 0.000 1.021 67 L HN -0.096 nan 8.230 nan 0.000 0.441 68 S N -0.168 115.502 115.700 -0.050 0.000 3.533 68 S HA -0.174 4.296 4.470 0.001 0.000 0.347 68 S C 0.881 175.495 174.600 0.022 0.000 1.101 68 S CA 0.678 58.869 58.200 -0.014 0.000 1.009 68 S CB -0.942 62.250 63.200 -0.013 0.000 0.916 68 S HN 0.503 nan 8.310 nan 0.000 0.496 69 R N 0.828 121.354 120.500 0.043 0.000 2.697 69 R HA 0.432 4.772 4.340 0.001 0.000 0.262 69 R C 0.566 176.902 176.300 0.060 0.000 1.255 69 R CA -0.356 55.761 56.100 0.028 0.000 1.136 69 R CB 0.386 30.673 30.300 -0.022 0.000 1.169 69 R HN 0.232 nan 8.270 nan 0.000 0.594 70 K N 0.416 120.790 120.400 -0.044 0.000 2.185 70 K HA 0.180 4.500 4.320 0.001 0.000 0.240 70 K C -0.434 175.974 176.600 -0.320 0.000 0.983 70 K CA -0.799 55.443 56.287 -0.074 0.000 0.873 70 K CB 1.093 33.570 32.500 -0.038 0.000 1.118 70 K HN 0.439 nan 8.250 nan 0.000 0.441 71 H N -0.335 118.463 119.070 -0.455 0.000 2.764 71 H HA 0.298 4.854 4.556 0.001 0.000 0.341 71 H C -0.148 175.008 175.328 -0.286 0.000 1.072 71 H CA 0.839 56.523 56.048 -0.606 0.000 1.444 71 H CB 0.586 30.178 29.762 -0.284 0.000 1.458 71 H HN 0.698 nan 8.280 nan 0.000 0.572 72 G N 2.028 110.294 108.800 -0.891 0.000 2.827 72 G HA2 0.508 4.469 3.960 0.001 0.000 0.296 72 G HA3 0.508 4.469 3.960 0.001 0.000 0.296 72 G C -0.432 174.138 174.900 -0.551 0.000 1.362 72 G CA -0.545 44.217 45.100 -0.563 0.000 0.809 72 G HN 0.885 nan 8.290 nan 0.000 0.522 73 G N -0.940 107.706 108.800 -0.258 0.000 2.477 73 G HA2 0.560 4.520 3.960 0.001 0.000 0.304 73 G HA3 0.560 4.520 3.960 0.001 0.000 0.304 73 G C -1.169 173.683 174.900 -0.080 0.000 1.175 73 G CA -1.070 43.956 45.100 -0.123 0.000 0.907 73 G HN 0.336 nan 8.290 nan 0.000 0.509 74 P HA -0.007 nan 4.420 nan 0.000 0.230 74 P C 0.958 178.252 177.300 -0.009 0.000 1.158 74 P CA 0.999 64.100 63.100 0.000 0.000 0.769 74 P CB 0.382 32.110 31.700 0.047 0.000 0.807 75 K N -0.878 119.512 120.400 -0.018 0.000 2.367 75 K HA 0.080 4.400 4.320 0.001 0.000 0.194 75 K C 0.154 176.738 176.600 -0.027 0.000 1.027 75 K CA -0.082 56.197 56.287 -0.013 0.000 1.075 75 K CB 0.167 32.661 32.500 -0.009 0.000 0.845 75 K HN 0.157 nan 8.250 nan 0.000 0.529 76 D N 1.283 121.653 120.400 -0.050 0.000 2.362 76 D HA -0.040 4.600 4.640 0.001 0.000 0.242 76 D C 1.025 177.291 176.300 -0.056 0.000 1.132 76 D CA 0.228 54.191 54.000 -0.062 0.000 0.907 76 D CB 1.323 42.064 40.800 -0.099 0.000 1.195 76 D HN -0.074 nan 8.370 nan 0.000 0.429 77 E N 0.643 120.814 120.200 -0.048 0.000 2.076 77 E HA -0.123 4.227 4.350 0.001 0.000 0.190 77 E C 0.057 176.624 176.600 -0.054 0.000 0.979 77 E CA 0.745 57.122 56.400 -0.039 0.000 0.807 77 E CB 0.106 29.789 29.700 -0.028 0.000 0.761 77 E HN 0.364 nan 8.360 nan 0.000 0.454 78 E N 0.762 120.920 120.200 -0.070 0.000 2.052 78 E HA 0.255 4.605 4.350 0.001 0.000 0.283 78 E C -0.878 175.635 176.600 -0.146 0.000 1.071 78 E CA -0.281 56.065 56.400 -0.090 0.000 0.851 78 E CB 0.081 29.734 29.700 -0.078 0.000 1.066 78 E HN 0.165 nan 8.360 nan 0.000 0.396 79 R N 1.697 122.104 120.500 -0.156 0.000 2.692 79 R HA 0.426 4.766 4.340 0.001 0.000 0.269 79 R C -1.080 175.119 176.300 -0.169 0.000 1.030 79 R CA -0.813 55.149 56.100 -0.229 0.000 0.882 79 R CB 0.378 30.572 30.300 -0.176 0.000 1.250 79 R HN 0.410 nan 8.270 nan 0.000 0.465 80 H N 0.111 119.135 119.070 -0.077 0.000 2.690 80 H HA 0.091 4.648 4.556 0.001 0.000 0.365 80 H C 0.908 176.122 175.328 -0.189 0.000 1.142 80 H CA -0.369 55.609 56.048 -0.116 0.000 1.417 80 H CB 1.204 30.952 29.762 -0.023 0.000 1.446 80 H HN 0.291 nan 8.280 nan 0.000 0.599 81 V N 2.311 122.099 119.914 -0.210 0.000 2.324 81 V HA -0.240 3.881 4.120 0.001 0.000 0.250 81 V C 2.281 178.329 176.094 -0.078 0.000 1.060 81 V CA 2.413 64.525 62.300 -0.314 0.000 1.042 81 V CB -0.735 30.660 31.823 -0.713 0.000 0.650 81 V HN 1.078 nan 8.190 nan 0.000 0.450 82 G N -1.001 107.792 108.800 -0.012 0.000 2.848 82 G HA2 -0.069 3.892 3.960 0.001 0.000 0.208 82 G HA3 -0.069 3.892 3.960 0.001 0.000 0.208 82 G C 0.217 175.126 174.900 0.015 0.000 1.152 82 G CA -0.061 45.059 45.100 0.034 0.000 0.789 82 G HN 0.437 nan 8.290 nan 0.000 0.531 83 D N 0.884 121.318 120.400 0.057 0.000 2.435 83 D HA 0.212 4.852 4.640 0.001 0.000 0.230 83 D C 1.052 177.436 176.300 0.139 0.000 1.215 83 D CA 0.001 54.082 54.000 0.135 0.000 0.947 83 D CB 0.918 41.728 40.800 0.017 0.000 1.048 83 D HN 0.143 nan 8.370 nan 0.000 0.512 84 L N 1.084 122.427 121.223 0.200 0.000 2.741 84 L HA 0.251 4.591 4.340 0.001 0.000 0.237 84 L C 1.602 178.599 176.870 0.212 0.000 1.178 84 L CA -0.328 54.631 54.840 0.198 0.000 0.973 84 L CB -0.208 42.003 42.059 0.254 0.000 1.255 84 L HN 0.486 nan 8.230 nan 0.000 0.498 85 G N 1.185 110.101 108.800 0.193 0.000 2.536 85 G HA2 -0.270 3.690 3.960 0.001 0.000 0.280 85 G HA3 -0.270 3.690 3.960 0.001 0.000 0.280 85 G C -0.098 174.875 174.900 0.121 0.000 1.152 85 G CA -0.239 44.950 45.100 0.149 0.000 0.970 85 G HN 0.342 nan 8.290 nan 0.000 0.549 86 N N 0.165 118.917 118.700 0.087 0.000 2.225 86 N HA 0.589 5.330 4.740 0.001 0.000 0.298 86 N C -0.048 175.449 175.510 -0.020 0.000 1.076 86 N CA 0.245 53.329 53.050 0.056 0.000 0.792 86 N CB 2.441 40.951 38.487 0.040 0.000 1.498 86 N HN 1.200 nan 8.380 nan 0.000 0.474 87 V N -1.156 118.720 119.914 -0.064 0.000 2.834 87 V HA 0.738 4.859 4.120 0.001 0.000 0.313 87 V C 0.105 176.185 176.094 -0.023 0.000 1.060 87 V CA -0.345 61.860 62.300 -0.157 0.000 0.989 87 V CB 1.627 33.225 31.823 -0.375 0.000 1.041 87 V HN 0.564 nan 8.190 nan 0.000 0.459 88 T N 2.906 117.440 114.554 -0.033 0.000 2.815 88 T HA 0.743 5.094 4.350 0.001 0.000 0.289 88 T C -0.065 174.644 174.700 0.015 0.000 1.000 88 T CA 0.073 62.178 62.100 0.009 0.000 0.958 88 T CB 1.183 70.046 68.868 -0.009 0.000 0.944 88 T HN 1.303 nan 8.240 nan 0.000 0.442 89 A N 3.619 126.479 122.820 0.066 0.000 2.301 89 A HA 0.614 4.935 4.320 0.001 0.000 0.298 89 A C 0.505 178.111 177.584 0.037 0.000 1.185 89 A CA -0.873 51.196 52.037 0.052 0.000 0.830 89 A CB 0.205 19.264 19.000 0.099 0.000 1.112 89 A HN 0.874 nan 8.150 nan 0.000 0.508 90 D N 1.844 122.254 120.400 0.017 0.000 2.274 90 D HA 0.000 4.641 4.640 0.001 0.000 0.256 90 D C 0.985 177.296 176.300 0.018 0.000 1.274 90 D CA 0.225 54.233 54.000 0.013 0.000 0.998 90 D CB 0.263 41.066 40.800 0.004 0.000 1.139 90 D HN 0.506 nan 8.370 nan 0.000 0.540 91 K N -1.693 118.715 120.400 0.013 0.000 2.442 91 K HA -0.037 4.284 4.320 0.001 0.000 0.198 91 K C 0.249 176.857 176.600 0.013 0.000 1.042 91 K CA 1.087 57.382 56.287 0.014 0.000 0.958 91 K CB -0.053 32.453 32.500 0.009 0.000 0.766 91 K HN 0.160 nan 8.250 nan 0.000 0.474 92 D N 0.247 120.653 120.400 0.010 0.000 2.368 92 D HA 0.128 4.769 4.640 0.001 0.000 0.218 92 D C 0.775 177.079 176.300 0.006 0.000 1.112 92 D CA 0.581 54.585 54.000 0.007 0.000 0.834 92 D CB 0.762 41.564 40.800 0.003 0.000 0.953 92 D HN 0.434 nan 8.370 nan 0.000 0.505 93 G N 0.500 109.308 108.800 0.013 0.000 2.168 93 G HA2 -0.295 3.666 3.960 0.001 0.000 0.263 93 G HA3 -0.295 3.666 3.960 0.001 0.000 0.263 93 G C 0.433 175.328 174.900 -0.008 0.000 0.977 93 G CA 0.355 45.461 45.100 0.009 0.000 0.659 93 G HN 0.303 nan 8.290 nan 0.000 0.533 94 V N 0.822 120.732 119.914 -0.007 0.000 2.432 94 V HA 0.697 4.818 4.120 0.001 0.000 0.275 94 V C 0.668 176.750 176.094 -0.020 0.000 1.043 94 V CA -0.055 62.235 62.300 -0.017 0.000 0.925 94 V CB 1.486 33.302 31.823 -0.012 0.000 0.985 94 V HN 1.109 nan 8.190 nan 0.000 0.466 95 A N 3.498 126.294 122.820 -0.039 0.000 2.273 95 A HA 0.492 4.812 4.320 0.001 0.000 0.320 95 A C -0.166 177.374 177.584 -0.073 0.000 1.358 95 A CA -0.543 51.460 52.037 -0.056 0.000 0.910 95 A CB 0.175 19.127 19.000 -0.079 0.000 1.159 95 A HN 0.938 nan 8.150 nan 0.000 0.526 96 D N 2.814 123.181 120.400 -0.055 0.000 2.338 96 D HA 0.315 4.955 4.640 0.001 0.000 0.255 96 D C -0.242 176.010 176.300 -0.080 0.000 1.237 96 D CA 0.068 54.039 54.000 -0.048 0.000 0.883 96 D CB 0.644 41.431 40.800 -0.022 0.000 1.087 96 D HN 0.214 nan 8.370 nan 0.000 0.485 97 V N 3.701 123.553 119.914 -0.104 0.000 2.432 97 V HA 0.328 4.448 4.120 0.001 0.000 0.271 97 V C 0.346 176.424 176.094 -0.028 0.000 1.046 97 V CA -0.368 61.839 62.300 -0.156 0.000 0.945 97 V CB 1.232 32.878 31.823 -0.294 0.000 0.992 97 V HN 0.589 nan 8.190 nan 0.000 0.471 98 S N 5.700 121.382 115.700 -0.028 0.000 2.496 98 S HA 0.613 5.084 4.470 0.001 0.000 0.221 98 S C -0.646 173.967 174.600 0.022 0.000 1.260 98 S CA -0.340 57.879 58.200 0.031 0.000 1.181 98 S CB 0.157 63.367 63.200 0.017 0.000 1.136 98 S HN 0.573 nan 8.310 nan 0.000 0.467 99 I N 2.378 122.981 120.570 0.056 0.000 2.603 99 I HA 0.507 4.677 4.170 0.001 0.000 0.300 99 I C -0.138 176.041 176.117 0.103 0.000 1.017 99 I CA -0.580 60.765 61.300 0.076 0.000 1.098 99 I CB 2.011 40.080 38.000 0.115 0.000 1.279 99 I HN 0.362 nan 8.210 nan 0.000 0.437 100 E N 3.628 123.882 120.200 0.091 0.000 2.218 100 E HA 0.367 4.718 4.350 0.001 0.000 0.263 100 E C -1.715 174.944 176.600 0.099 0.000 0.879 100 E CA -0.634 55.824 56.400 0.097 0.000 0.762 100 E CB 2.552 32.291 29.700 0.064 0.000 1.166 100 E HN 0.435 nan 8.360 nan 0.000 0.415 101 D N 0.548 121.022 120.400 0.122 0.000 2.787 101 D HA 0.238 4.879 4.640 0.001 0.000 0.246 101 D C -0.171 176.196 176.300 0.111 0.000 1.150 101 D CA -0.312 53.758 54.000 0.115 0.000 0.864 101 D CB 1.688 42.572 40.800 0.140 0.000 1.481 101 D HN 0.134 nan 8.370 nan 0.000 0.509 102 S N 1.154 116.908 115.700 0.090 0.000 2.556 102 S HA 0.061 4.532 4.470 0.001 0.000 0.216 102 S C 1.461 176.126 174.600 0.109 0.000 0.970 102 S CA -0.183 58.070 58.200 0.089 0.000 0.912 102 S CB 0.466 63.706 63.200 0.066 0.000 0.790 102 S HN 0.399 nan 8.310 nan 0.000 0.504 103 V N 2.073 122.050 119.914 0.104 0.000 2.492 103 V HA 0.202 4.322 4.120 0.001 0.000 0.241 103 V C 0.980 177.161 176.094 0.145 0.000 1.041 103 V CA 0.385 62.751 62.300 0.110 0.000 1.057 103 V CB -0.418 31.414 31.823 0.016 0.000 0.711 103 V HN 0.528 nan 8.190 nan 0.000 0.468 104 I N -0.849 119.794 120.570 0.123 0.000 2.696 104 I HA 0.447 4.618 4.170 0.001 0.000 0.284 104 I C 0.144 176.371 176.117 0.183 0.000 1.129 104 I CA 0.674 62.067 61.300 0.156 0.000 1.410 104 I CB 0.697 38.788 38.000 0.151 0.000 1.399 104 I HN 0.055 nan 8.210 nan 0.000 0.579 105 S N 3.648 119.464 115.700 0.192 0.000 2.634 105 S HA 0.576 5.047 4.470 0.001 0.000 0.296 105 S C 0.370 175.012 174.600 0.070 0.000 1.104 105 S CA -0.950 57.332 58.200 0.136 0.000 0.920 105 S CB 1.680 64.959 63.200 0.133 0.000 1.111 105 S HN 0.710 nan 8.310 nan 0.000 0.493 106 L N 2.136 123.389 121.223 0.049 0.000 2.591 106 L HA 0.271 4.611 4.340 0.001 0.000 0.228 106 L C 0.260 177.135 176.870 0.008 0.000 1.133 106 L CA 0.037 54.880 54.840 0.005 0.000 0.880 106 L CB -0.424 41.649 42.059 0.024 0.000 1.033 106 L HN 0.649 nan 8.230 nan 0.000 0.450 107 S N -1.899 113.818 115.700 0.029 0.000 2.588 107 S HA 0.798 5.268 4.470 0.001 0.000 0.269 107 S C -0.143 174.478 174.600 0.034 0.000 1.157 107 S CA -0.238 57.975 58.200 0.022 0.000 0.824 107 S CB 2.269 65.480 63.200 0.018 0.000 1.126 107 S HN 0.299 nan 8.310 nan 0.000 0.464 108 G N 1.393 110.208 108.800 0.025 0.000 2.632 108 G HA2 -0.145 3.816 3.960 0.001 0.000 0.224 108 G HA3 -0.145 3.816 3.960 0.001 0.000 0.224 108 G C -0.156 174.775 174.900 0.053 0.000 1.341 108 G CA 0.435 45.547 45.100 0.020 0.000 0.880 108 G HN 0.748 nan 8.290 nan 0.000 0.566 109 D N -0.261 120.163 120.400 0.040 0.000 2.182 109 D HA -0.037 4.604 4.640 0.001 0.000 0.201 109 D C 1.738 178.218 176.300 0.300 0.000 0.986 109 D CA 1.696 55.762 54.000 0.110 0.000 0.847 109 D CB -0.251 40.569 40.800 0.033 0.000 0.942 109 D HN 0.655 nan 8.370 nan 0.000 0.467 110 H N -0.947 118.213 119.070 0.150 0.000 2.538 110 H HA 0.196 4.753 4.556 0.001 0.000 0.286 110 H C 0.346 175.833 175.328 0.265 0.000 1.035 110 H CA -0.864 55.328 56.048 0.240 0.000 1.169 110 H CB 0.199 30.030 29.762 0.115 0.000 1.417 110 H HN 0.032 nan 8.280 nan 0.000 0.567 111 C N 2.393 121.840 119.300 0.246 0.000 2.633 111 C HA 0.040 4.501 4.460 0.001 0.000 0.415 111 C C 1.989 176.938 174.990 -0.069 0.000 1.393 111 C CA -0.276 58.785 59.018 0.072 0.000 1.700 111 C CB -1.404 26.345 27.740 0.014 0.000 2.541 111 C HN 0.701 nan 8.230 nan 0.000 0.603 112 I N 3.110 123.604 120.570 -0.126 0.000 3.956 112 I HA 0.203 4.373 4.170 0.001 0.000 0.333 112 I C 0.848 176.779 176.117 -0.310 0.000 1.302 112 I CA -0.010 61.114 61.300 -0.293 0.000 1.122 112 I CB -0.600 37.265 38.000 -0.225 0.000 1.013 112 I HN 0.506 nan 8.210 nan 0.000 0.405 113 T N 2.671 117.079 114.554 -0.243 0.000 2.902 113 T HA 0.343 4.694 4.350 0.001 0.000 0.301 113 T C 1.221 175.816 174.700 -0.177 0.000 1.012 113 T CA 1.241 63.217 62.100 -0.207 0.000 1.151 113 T CB 0.855 69.638 68.868 -0.141 0.000 0.946 113 T HN 0.755 nan 8.240 nan 0.000 0.542 114 G N 3.072 111.782 108.800 -0.150 0.000 2.176 114 G HA2 -0.218 3.742 3.960 0.001 0.000 0.253 114 G HA3 -0.218 3.742 3.960 0.001 0.000 0.253 114 G C 0.303 175.128 174.900 -0.126 0.000 0.979 114 G CA 0.131 45.164 45.100 -0.112 0.000 0.641 114 G HN 0.691 nan 8.290 nan 0.000 0.530 115 R N -0.869 119.519 120.500 -0.186 0.000 3.024 115 R HA 0.765 5.106 4.340 0.001 0.000 0.224 115 R C -0.630 175.596 176.300 -0.125 0.000 1.490 115 R CA -0.374 55.615 56.100 -0.185 0.000 1.057 115 R CB 0.707 30.793 30.300 -0.356 0.000 1.723 115 R HN 0.102 nan 8.270 nan 0.000 0.520 116 T N 1.465 115.969 114.554 -0.082 0.000 2.824 116 T HA 0.327 4.678 4.350 0.001 0.000 0.282 116 T C -1.215 173.468 174.700 -0.028 0.000 0.993 116 T CA -0.607 61.467 62.100 -0.044 0.000 0.967 116 T CB 1.336 70.194 68.868 -0.016 0.000 0.960 116 T HN 0.142 nan 8.240 nan 0.000 0.441 117 L N 5.137 126.328 121.223 -0.053 0.000 2.276 117 L HA 0.649 4.989 4.340 0.001 0.000 0.286 117 L C -0.876 175.934 176.870 -0.100 0.000 1.061 117 L CA -0.163 54.624 54.840 -0.087 0.000 0.807 117 L CB 0.732 42.740 42.059 -0.085 0.000 1.177 117 L HN 0.430 nan 8.230 nan 0.000 0.429 118 V N 5.778 125.643 119.914 -0.082 0.000 2.495 118 V HA 0.429 4.549 4.120 0.001 0.000 0.298 118 V C -0.349 175.738 176.094 -0.013 0.000 1.031 118 V CA -0.850 61.378 62.300 -0.120 0.000 0.871 118 V CB 1.774 33.407 31.823 -0.317 0.000 0.988 118 V HN 0.542 nan 8.190 nan 0.000 0.432 119 V N 5.348 125.271 119.914 0.015 0.000 2.407 119 V HA 0.469 4.589 4.120 0.001 0.000 0.278 119 V C -0.085 176.039 176.094 0.050 0.000 1.037 119 V CA -0.095 62.292 62.300 0.146 0.000 0.900 119 V CB 0.756 32.685 31.823 0.177 0.000 0.983 119 V HN 0.891 nan 8.190 nan 0.000 0.459 120 H N 3.863 123.030 119.070 0.162 0.000 2.508 120 H HA 0.261 4.818 4.556 0.001 0.000 0.344 120 H C 0.718 176.203 175.328 0.262 0.000 1.192 120 H CA 0.026 56.185 56.048 0.186 0.000 1.290 120 H CB 1.908 31.810 29.762 0.233 0.000 1.571 120 H HN 0.825 nan 8.280 nan 0.000 0.555 121 E N 1.312 121.711 120.200 0.332 0.000 2.049 121 E HA -0.165 4.186 4.350 0.001 0.000 0.198 121 E C 0.010 176.792 176.600 0.305 0.000 1.007 121 E CA 1.496 58.075 56.400 0.299 0.000 0.809 121 E CB 0.265 30.079 29.700 0.189 0.000 0.749 121 E HN 0.534 nan 8.360 nan 0.000 0.450 122 K N -1.040 119.469 120.400 0.181 0.000 2.296 122 K HA 0.654 4.974 4.320 0.001 0.000 0.243 122 K C -0.630 175.967 176.600 -0.006 0.000 1.082 122 K CA -0.512 55.776 56.287 0.002 0.000 0.929 122 K CB 0.782 33.289 32.500 0.010 0.000 1.353 122 K HN 0.018 nan 8.250 nan 0.000 0.536 123 A N 1.186 123.974 122.820 -0.053 0.000 2.425 123 A HA 0.081 4.402 4.320 0.001 0.000 0.249 123 A C -0.426 177.195 177.584 0.062 0.000 1.084 123 A CA -0.090 51.940 52.037 -0.011 0.000 0.781 123 A CB -0.016 18.964 19.000 -0.034 0.000 1.019 123 A HN 0.688 nan 8.150 nan 0.000 0.490 124 D N 1.204 121.667 120.400 0.104 0.000 2.348 124 D HA 0.144 4.784 4.640 0.001 0.000 0.253 124 D C 0.396 176.783 176.300 0.145 0.000 1.161 124 D CA -0.154 53.955 54.000 0.182 0.000 0.876 124 D CB 0.942 41.924 40.800 0.303 0.000 1.160 124 D HN 0.516 nan 8.370 nan 0.000 0.459 125 D N 4.150 124.632 120.400 0.137 0.000 2.332 125 D HA -0.091 4.549 4.640 0.001 0.000 0.244 125 D C 0.974 177.334 176.300 0.099 0.000 1.136 125 D CA -0.156 53.902 54.000 0.095 0.000 0.884 125 D CB -0.688 40.151 40.800 0.065 0.000 0.906 125 D HN 0.566 nan 8.370 nan 0.000 0.520 126 L N -1.005 120.301 121.223 0.137 0.000 3.948 126 L HA -0.296 4.045 4.340 0.001 0.000 0.453 126 L C 1.524 178.370 176.870 -0.040 0.000 1.137 126 L CA 0.442 55.300 54.840 0.030 0.000 0.881 126 L CB -2.268 39.787 42.059 -0.006 0.000 1.797 126 L HN 0.484 nan 8.230 nan 0.000 0.957 127 G N -1.375 107.475 108.800 0.083 0.000 2.234 127 G HA2 -0.309 3.652 3.960 0.001 0.000 0.260 127 G HA3 -0.309 3.652 3.960 0.001 0.000 0.260 127 G C 0.544 175.460 174.900 0.027 0.000 0.987 127 G CA 0.554 45.685 45.100 0.051 0.000 0.625 127 G HN 0.302 nan 8.290 nan 0.000 0.532 128 K N 1.010 121.424 120.400 0.024 0.000 3.095 128 K HA 0.491 4.812 4.320 0.001 0.000 0.220 128 K C 1.493 178.105 176.600 0.020 0.000 1.216 128 K CA 0.326 56.621 56.287 0.013 0.000 1.167 128 K CB 0.392 32.895 32.500 0.004 0.000 1.199 128 K HN 0.388 nan 8.250 nan 0.000 0.458 129 G N -0.780 108.035 108.800 0.026 0.000 2.850 129 G HA2 0.219 4.180 3.960 0.001 0.000 0.211 129 G HA3 0.219 4.180 3.960 0.001 0.000 0.211 129 G C 0.853 175.763 174.900 0.016 0.000 1.124 129 G CA 0.299 45.413 45.100 0.024 0.000 0.769 129 G HN 0.418 nan 8.290 nan 0.000 0.535 130 G N 0.053 108.861 108.800 0.013 0.000 2.144 130 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 130 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 130 G C -0.064 174.840 174.900 0.007 0.000 0.988 130 G CA 0.291 45.396 45.100 0.008 0.000 0.659 130 G HN 1.086 nan 8.290 nan 0.000 0.522 131 N N -1.307 117.398 118.700 0.008 0.000 2.774 131 N HA 0.520 5.260 4.740 0.001 0.000 0.264 131 N C 0.543 176.055 175.510 0.003 0.000 1.415 131 N CA -0.328 52.724 53.050 0.005 0.000 0.815 131 N CB 0.557 39.046 38.487 0.004 0.000 1.514 131 N HN -0.031 nan 8.380 nan 0.000 0.523 132 E N -0.594 119.606 120.200 0.000 0.000 2.085 132 E HA -0.253 4.097 4.350 0.001 0.000 0.194 132 E C 0.648 177.243 176.600 -0.007 0.000 0.994 132 E CA 1.268 57.667 56.400 -0.003 0.000 0.801 132 E CB 0.095 29.793 29.700 -0.004 0.000 0.743 132 E HN 0.600 nan 8.360 nan 0.000 0.453 133 E N 0.292 120.485 120.200 -0.012 0.000 2.085 133 E HA -0.161 4.189 4.350 0.001 0.000 0.194 133 E C 1.949 178.531 176.600 -0.030 0.000 0.994 133 E CA 1.120 57.504 56.400 -0.027 0.000 0.801 133 E CB -0.482 29.203 29.700 -0.024 0.000 0.743 133 E HN 0.082 nan 8.360 nan 0.000 0.453 134 S N -0.943 114.756 115.700 -0.002 0.000 2.402 134 S HA -0.172 4.298 4.470 0.001 0.000 0.233 134 S C 1.724 176.370 174.600 0.077 0.000 1.030 134 S CA 2.040 60.259 58.200 0.031 0.000 1.003 134 S CB -0.462 62.761 63.200 0.039 0.000 0.813 134 S HN 0.539 nan 8.310 nan 0.000 0.477 135 T N -2.156 112.425 114.554 0.045 0.000 3.122 135 T HA 0.359 4.709 4.350 0.001 0.000 0.250 135 T C 1.138 175.873 174.700 0.059 0.000 1.067 135 T CA -0.029 62.106 62.100 0.060 0.000 0.966 135 T CB 0.335 69.215 68.868 0.020 0.000 1.002 135 T HN 0.394 nan 8.240 nan 0.000 0.542 136 K N 1.103 121.509 120.400 0.009 0.000 2.380 136 K HA 0.071 4.392 4.320 0.001 0.000 0.200 136 K C 1.749 178.248 176.600 -0.168 0.000 1.201 136 K CA 1.029 57.305 56.287 -0.018 0.000 0.916 136 K CB 0.564 33.031 32.500 -0.054 0.000 1.187 136 K HN 0.350 nan 8.250 nan 0.000 0.498 137 T N -4.421 109.927 114.554 -0.344 0.000 2.969 137 T HA 0.267 4.617 4.350 0.001 0.000 0.258 137 T C 1.117 175.335 174.700 -0.802 0.000 0.962 137 T CA 0.563 62.264 62.100 -0.665 0.000 0.903 137 T CB 1.063 69.668 68.868 -0.437 0.000 1.177 137 T HN 0.305 nan 8.240 nan 0.000 0.511 138 G N 2.501 111.030 108.800 -0.453 0.000 2.157 138 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 138 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 138 G C 0.365 175.258 174.900 -0.011 0.000 0.979 138 G CA 0.006 45.046 45.100 -0.100 0.000 0.650 138 G HN 0.576 nan 8.290 nan 0.000 0.529 139 N N -1.668 116.997 118.700 -0.058 0.000 2.708 139 N HA -0.271 4.470 4.740 0.001 0.000 0.249 139 N C 1.432 176.957 175.510 0.026 0.000 1.097 139 N CA 1.599 54.643 53.050 -0.010 0.000 0.710 139 N CB -1.311 37.183 38.487 0.012 0.000 1.032 139 N HN 1.576 nan 8.380 nan 0.000 0.551 140 A N -0.564 122.267 122.820 0.018 0.000 2.169 140 A HA 0.469 4.789 4.320 0.001 0.000 0.212 140 A C 1.522 179.214 177.584 0.181 0.000 1.153 140 A CA 1.760 53.847 52.037 0.083 0.000 0.756 140 A CB 0.065 19.101 19.000 0.060 0.000 0.813 140 A HN 1.155 nan 8.150 nan 0.000 0.471 141 G N -0.802 108.107 108.800 0.182 0.000 2.416 141 G HA2 0.094 4.055 3.960 0.001 0.000 0.203 141 G HA3 0.094 4.055 3.960 0.001 0.000 0.203 141 G C 0.268 175.344 174.900 0.293 0.000 1.227 141 G CA 0.145 45.364 45.100 0.197 0.000 1.041 141 G HN 1.523 nan 8.290 nan 0.000 0.546 142 S N -0.444 115.378 115.700 0.202 0.000 2.634 142 S HA 0.664 5.135 4.470 0.001 0.000 0.261 142 S C 0.349 174.982 174.600 0.055 0.000 1.271 142 S CA 0.045 58.325 58.200 0.133 0.000 0.985 142 S CB 1.092 64.334 63.200 0.070 0.000 0.968 142 S HN 0.818 nan 8.310 nan 0.000 0.568 143 R N 1.042 121.490 120.500 -0.087 0.000 2.204 143 R HA 0.358 4.699 4.340 0.001 0.000 0.341 143 R C 0.525 176.746 176.300 -0.133 0.000 1.035 143 R CA -0.287 55.657 56.100 -0.261 0.000 0.887 143 R CB 0.358 30.471 30.300 -0.312 0.000 1.114 143 R HN 0.610 nan 8.270 nan 0.000 0.473 144 L N 1.425 122.586 121.223 -0.102 0.000 2.109 144 L HA 0.122 4.462 4.340 0.001 0.000 0.207 144 L C 0.860 177.687 176.870 -0.071 0.000 1.086 144 L CA 0.770 55.573 54.840 -0.061 0.000 0.760 144 L CB -0.043 41.984 42.059 -0.052 0.000 0.910 144 L HN 0.629 nan 8.230 nan 0.000 0.437 145 A N -1.199 121.569 122.820 -0.086 0.000 2.605 145 A HA 0.583 4.903 4.320 0.001 0.000 0.294 145 A C -1.226 176.310 177.584 -0.080 0.000 1.062 145 A CA -0.564 51.432 52.037 -0.068 0.000 0.682 145 A CB 1.086 20.060 19.000 -0.043 0.000 1.278 145 A HN 0.234 nan 8.150 nan 0.000 0.410 146 c N -0.793 117.766 118.600 -0.068 0.000 3.311 146 c HA 1.048 5.618 4.570 0.001 0.000 0.325 146 c C -0.024 174.038 174.090 -0.046 0.000 1.352 146 c CA -0.075 56.208 56.329 -0.076 0.000 1.308 146 c CB 1.199 43.639 42.510 -0.117 0.000 1.619 146 c HN 2.608 nan 8.230 nan 0.000 0.469 147 G N 0.598 109.374 108.800 -0.040 0.000 2.717 147 G HA2 0.568 4.529 3.960 0.001 0.000 0.300 147 G HA3 0.568 4.529 3.960 0.001 0.000 0.300 147 G C -1.262 173.621 174.900 -0.028 0.000 1.424 147 G CA -0.402 44.683 45.100 -0.025 0.000 1.033 147 G HN 1.389 nan 8.290 nan 0.000 0.577 148 V N 2.471 122.366 119.914 -0.031 0.000 2.694 148 V HA 0.103 4.223 4.120 0.001 0.000 0.306 148 V C 0.841 176.902 176.094 -0.054 0.000 1.054 148 V CA 0.282 62.556 62.300 -0.044 0.000 1.161 148 V CB 0.732 32.534 31.823 -0.035 0.000 0.916 148 V HN 0.547 nan 8.190 nan 0.000 0.490 149 I N 4.046 124.557 120.570 -0.099 0.000 2.371 149 I HA 0.535 4.705 4.170 0.001 0.000 0.290 149 I C 0.891 176.935 176.117 -0.122 0.000 1.028 149 I CA 0.610 61.825 61.300 -0.141 0.000 1.345 149 I CB 1.007 38.810 38.000 -0.329 0.000 1.407 149 I HN 0.754 nan 8.210 nan 0.000 0.501 150 G N 6.225 114.979 108.800 -0.076 0.000 2.537 150 G HA2 0.665 4.625 3.960 0.001 0.000 0.308 150 G HA3 0.665 4.625 3.960 0.001 0.000 0.308 150 G C -0.572 174.303 174.900 -0.041 0.000 1.237 150 G CA -0.826 44.241 45.100 -0.055 0.000 0.968 150 G HN 0.455 nan 8.290 nan 0.000 0.481 151 I N 1.276 121.827 120.570 -0.031 0.000 2.533 151 I HA 0.344 4.515 4.170 0.001 0.000 0.284 151 I C 0.879 176.999 176.117 0.005 0.000 1.109 151 I CA 0.057 61.349 61.300 -0.014 0.000 1.412 151 I CB 1.006 38.998 38.000 -0.012 0.000 1.396 151 I HN 0.513 nan 8.210 nan 0.000 0.543 152 A N 6.458 129.292 122.820 0.023 0.000 2.346 152 A HA 0.527 4.848 4.320 0.001 0.000 0.313 152 A C -0.412 177.195 177.584 0.039 0.000 1.140 152 A CA -0.570 51.486 52.037 0.032 0.000 0.826 152 A CB 1.480 20.508 19.000 0.047 0.000 1.332 152 A HN 0.713 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.824 119.800 0.040 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481