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 1uxl_1_C 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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 T N 0.507 115.103 114.554 0.070 0.000 2.909 2 T HA 0.710 5.060 4.350 -0.000 0.000 0.286 2 T C -0.271 174.487 174.700 0.097 0.000 1.002 2 T CA -0.082 62.058 62.100 0.067 0.000 1.074 2 T CB 0.433 69.327 68.868 0.045 0.000 0.984 2 T HN 0.667 nan 8.240 nan 0.000 0.495 3 K N 1.508 121.961 120.400 0.087 0.000 2.426 3 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 3 K C -1.017 175.634 176.600 0.085 0.000 0.941 3 K CA -1.062 55.296 56.287 0.118 0.000 0.808 3 K CB 2.461 35.030 32.500 0.116 0.000 1.265 3 K HN 0.846 nan 8.250 nan 0.000 0.432 4 A N 1.040 123.934 122.820 0.124 0.000 2.569 4 A HA 0.865 5.185 4.320 -0.000 0.000 0.290 4 A C -1.677 176.017 177.584 0.183 0.000 1.136 4 A CA -0.733 51.350 52.037 0.076 0.000 0.710 4 A CB 2.015 20.957 19.000 -0.096 0.000 1.303 4 A HN 0.402 nan 8.150 nan 0.000 0.413 5 V N -1.017 118.976 119.914 0.131 0.000 3.178 5 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 5 V C -1.552 174.615 176.094 0.120 0.000 1.262 5 V CA -0.237 62.139 62.300 0.126 0.000 1.030 5 V CB 1.869 33.699 31.823 0.013 0.000 1.074 5 V HN 1.775 nan 8.190 nan 0.000 0.438 6 C N 4.979 124.351 119.300 0.120 0.000 2.551 6 C HA 0.763 5.223 4.460 -0.000 0.000 0.332 6 C C -0.950 174.060 174.990 0.032 0.000 1.139 6 C CA -0.331 58.742 59.018 0.091 0.000 1.328 6 C CB 0.812 28.664 27.740 0.186 0.000 1.903 6 C HN 0.818 nan 8.230 nan 0.000 0.459 7 V N 7.497 127.417 119.914 0.010 0.000 2.364 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 7 V C 0.090 176.182 176.094 -0.004 0.000 1.036 7 V CA -0.165 62.132 62.300 -0.005 0.000 0.880 7 V CB 1.181 32.997 31.823 -0.011 0.000 0.991 7 V HN 0.744 nan 8.190 nan 0.000 0.460 8 L N 6.330 127.551 121.223 -0.003 0.000 2.292 8 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 8 L C 0.127 176.986 176.870 -0.018 0.000 1.065 8 L CA -0.167 54.669 54.840 -0.006 0.000 0.806 8 L CB 0.890 42.955 42.059 0.009 0.000 1.175 8 L HN 0.573 nan 8.230 nan 0.000 0.431 9 K N 1.788 122.173 120.400 -0.025 0.000 2.508 9 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 9 K C -0.435 176.145 176.600 -0.033 0.000 0.949 9 K CA -0.776 55.495 56.287 -0.027 0.000 0.834 9 K CB 2.721 35.207 32.500 -0.023 0.000 1.365 9 K HN 0.709 nan 8.250 nan 0.000 0.437 10 G N -0.058 108.723 108.800 -0.031 0.000 2.815 10 G HA2 0.171 4.131 3.960 -0.000 0.000 0.305 10 G HA3 0.171 4.131 3.960 -0.000 0.000 0.305 10 G C -0.717 174.169 174.900 -0.024 0.000 1.277 10 G CA -0.388 44.693 45.100 -0.033 0.000 0.795 10 G HN 0.487 nan 8.290 nan 0.000 0.528 11 D N -0.352 120.036 120.400 -0.021 0.000 2.348 11 D HA 0.184 4.824 4.640 -0.000 0.000 0.211 11 D C 1.398 177.691 176.300 -0.012 0.000 0.998 11 D CA 0.914 54.905 54.000 -0.015 0.000 0.873 11 D CB 0.724 41.517 40.800 -0.011 0.000 0.925 11 D HN 0.430 nan 8.370 nan 0.000 0.524 12 G N 0.863 109.654 108.800 -0.015 0.000 2.990 12 G HA2 0.336 4.296 3.960 -0.000 0.000 0.208 12 G HA3 0.336 4.296 3.960 -0.000 0.000 0.208 12 G C -1.775 173.114 174.900 -0.017 0.000 1.334 12 G CA -0.578 44.515 45.100 -0.013 0.000 1.024 12 G HN -0.119 nan 8.290 nan 0.000 0.574 13 P HA 0.153 nan 4.420 nan 0.000 0.255 13 P C -0.010 177.271 177.300 -0.032 0.000 1.248 13 P CA -0.022 63.065 63.100 -0.022 0.000 0.807 13 P CB 0.330 32.019 31.700 -0.018 0.000 1.150 14 V N 2.694 122.585 119.914 -0.040 0.000 2.470 14 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 14 V C 0.515 176.582 176.094 -0.045 0.000 1.040 14 V CA 0.313 62.580 62.300 -0.055 0.000 1.008 14 V CB 0.138 31.917 31.823 -0.073 0.000 0.990 14 V HN 0.327 nan 8.190 nan 0.000 0.477 15 Q N 4.018 123.792 119.800 -0.044 0.000 2.482 15 Q HA 0.853 5.193 4.340 -0.000 0.000 0.286 15 Q C -0.556 175.423 176.000 -0.034 0.000 1.007 15 Q CA -0.793 54.990 55.803 -0.034 0.000 0.801 15 Q CB 2.682 31.404 28.738 -0.028 0.000 1.455 15 Q HN 0.810 nan 8.270 nan 0.000 0.398 16 G N 0.521 109.305 108.800 -0.028 0.000 2.441 16 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 16 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 16 G C -1.862 173.019 174.900 -0.032 0.000 1.393 16 G CA -0.874 44.206 45.100 -0.033 0.000 0.796 16 G HN 0.569 nan 8.290 nan 0.000 0.494 17 I N 0.880 121.419 120.570 -0.053 0.000 2.466 17 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 17 I C -0.819 175.217 176.117 -0.135 0.000 1.026 17 I CA -0.819 60.437 61.300 -0.075 0.000 1.078 17 I CB 1.928 39.881 38.000 -0.079 0.000 1.249 17 I HN 0.167 nan 8.210 nan 0.000 0.429 18 I N 5.289 125.774 120.570 -0.143 0.000 2.433 18 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 18 I C -0.419 175.428 176.117 -0.449 0.000 1.001 18 I CA -0.668 60.457 61.300 -0.291 0.000 1.119 18 I CB 1.649 39.553 38.000 -0.160 0.000 1.289 18 I HN 0.572 nan 8.210 nan 0.000 0.438 19 N N 5.551 123.749 118.700 -0.836 0.000 2.456 19 N HA 0.657 5.397 4.740 -0.000 0.000 0.296 19 N C -1.303 173.606 175.510 -1.001 0.000 1.102 19 N CA -0.297 52.173 53.050 -0.966 0.000 0.924 19 N CB 1.456 38.870 38.487 -1.788 0.000 1.186 19 N HN 0.241 nan 8.380 nan 0.000 0.492 20 F N 0.130 119.890 119.950 -0.317 0.000 2.540 20 F HA 0.440 4.967 4.527 -0.000 0.000 0.317 20 F C 0.067 175.946 175.800 0.130 0.000 1.104 20 F CA -0.742 57.248 58.000 -0.017 0.000 0.913 20 F CB 1.985 40.986 39.000 0.003 0.000 1.170 20 F HN 0.353 nan 8.300 nan 0.000 0.450 21 E N 2.313 122.792 120.200 0.465 0.000 2.290 21 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 21 E C -1.791 174.962 176.600 0.255 0.000 0.889 21 E CA -0.695 55.922 56.400 0.362 0.000 0.760 21 E CB 2.038 32.000 29.700 0.436 0.000 1.206 21 E HN 0.725 nan 8.360 nan 0.000 0.419 22 Q N 4.658 124.565 119.800 0.178 0.000 2.397 22 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 22 Q C 0.083 176.139 176.000 0.093 0.000 1.002 22 Q CA -0.661 55.220 55.803 0.130 0.000 0.716 22 Q CB 0.947 29.756 28.738 0.117 0.000 1.258 22 Q HN 0.445 nan 8.270 nan 0.000 0.477 23 K N 1.174 121.619 120.400 0.076 0.000 2.057 23 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 23 K C -0.014 176.612 176.600 0.044 0.000 1.049 23 K CA 1.287 57.606 56.287 0.054 0.000 0.931 23 K CB 0.348 32.871 32.500 0.038 0.000 0.714 23 K HN 0.547 nan 8.250 nan 0.000 0.440 24 E N -0.531 119.694 120.200 0.043 0.000 2.266 24 E HA 0.124 4.474 4.350 -0.000 0.000 0.268 24 E C 0.620 177.240 176.600 0.034 0.000 0.879 24 E CA -0.191 56.228 56.400 0.033 0.000 0.762 24 E CB 1.882 31.598 29.700 0.025 0.000 1.199 24 E HN -0.006 nan 8.360 nan 0.000 0.422 25 S N 1.497 117.213 115.700 0.027 0.000 2.442 25 S HA -0.173 4.296 4.470 -0.000 0.000 0.236 25 S C 0.933 175.544 174.600 0.018 0.000 1.007 25 S CA 1.201 59.416 58.200 0.024 0.000 0.965 25 S CB -0.218 62.992 63.200 0.016 0.000 0.773 25 S HN 0.539 nan 8.310 nan 0.000 0.504 26 N N 1.443 120.152 118.700 0.015 0.000 2.238 26 N HA 0.278 5.018 4.740 -0.000 0.000 0.222 26 N C 0.344 175.865 175.510 0.017 0.000 1.133 26 N CA 0.172 53.227 53.050 0.008 0.000 0.854 26 N CB 0.047 38.534 38.487 0.001 0.000 1.041 26 N HN 0.426 nan 8.380 nan 0.000 0.510 27 G N 0.545 109.362 108.800 0.030 0.000 2.667 27 G HA2 0.611 4.571 3.960 -0.000 0.000 0.310 27 G HA3 0.611 4.571 3.960 -0.000 0.000 0.310 27 G C -2.912 172.021 174.900 0.055 0.000 1.259 27 G CA -1.476 43.647 45.100 0.037 0.000 1.019 27 G HN 0.019 nan 8.290 nan 0.000 0.496 28 P HA 0.320 nan 4.420 nan 0.000 0.274 28 P C -0.552 176.812 177.300 0.108 0.000 1.237 28 P CA -0.407 62.742 63.100 0.081 0.000 0.793 28 P CB 1.220 32.962 31.700 0.069 0.000 0.977 29 V N 2.362 122.361 119.914 0.142 0.000 2.398 29 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 29 V C 0.585 176.806 176.094 0.213 0.000 1.026 29 V CA -0.544 61.875 62.300 0.198 0.000 0.868 29 V CB 0.913 32.884 31.823 0.246 0.000 0.982 29 V HN 0.409 nan 8.190 nan 0.000 0.443 30 K N 3.396 123.937 120.400 0.236 0.000 2.205 30 K HA 0.646 4.966 4.320 -0.000 0.000 0.279 30 K C -1.029 175.792 176.600 0.370 0.000 1.027 30 K CA -0.421 56.018 56.287 0.252 0.000 0.932 30 K CB 1.757 34.358 32.500 0.168 0.000 1.032 30 K HN 0.460 nan 8.250 nan 0.000 0.466 31 V N 3.926 124.010 119.914 0.282 0.000 2.483 31 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 31 V C -1.096 175.117 176.094 0.198 0.000 1.027 31 V CA -0.821 61.512 62.300 0.055 0.000 0.855 31 V CB 0.544 32.363 31.823 -0.007 0.000 0.995 31 V HN 0.959 nan 8.190 nan 0.000 0.424 32 W N 3.506 124.686 121.300 -0.200 0.000 3.248 32 W HA 0.918 5.578 4.660 -0.000 0.000 0.311 32 W C -0.232 176.212 176.519 -0.124 0.000 1.258 32 W CA -0.109 57.158 57.345 -0.129 0.000 1.191 32 W CB 1.234 30.645 29.460 -0.082 0.000 1.389 32 W HN 1.029 nan 8.180 nan 0.000 0.561 33 G N 0.425 109.187 108.800 -0.064 0.000 2.345 33 G HA2 0.432 4.392 3.960 -0.000 0.000 0.285 33 G HA3 0.432 4.392 3.960 -0.000 0.000 0.285 33 G C -1.776 173.088 174.900 -0.060 0.000 1.297 33 G CA -0.328 44.685 45.100 -0.146 0.000 0.875 33 G HN 1.069 nan 8.290 nan 0.000 0.506 34 S N -0.824 114.835 115.700 -0.068 0.000 2.532 34 S HA 0.779 5.249 4.470 -0.000 0.000 0.299 34 S C -0.725 173.836 174.600 -0.064 0.000 1.105 34 S CA -0.679 57.489 58.200 -0.053 0.000 1.018 34 S CB 0.812 63.995 63.200 -0.028 0.000 1.021 34 S HN 0.653 nan 8.310 nan 0.000 0.483 35 I N 5.086 125.610 120.570 -0.076 0.000 2.406 35 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 35 I C -0.029 176.043 176.117 -0.075 0.000 0.999 35 I CA -0.759 60.497 61.300 -0.074 0.000 1.124 35 I CB 1.892 39.837 38.000 -0.092 0.000 1.289 35 I HN 0.621 nan 8.210 nan 0.000 0.441 36 K N 3.413 123.775 120.400 -0.062 0.000 2.280 36 K HA 0.815 5.135 4.320 -0.000 0.000 0.234 36 K C 0.636 177.198 176.600 -0.063 0.000 1.028 36 K CA -0.388 55.865 56.287 -0.055 0.000 0.882 36 K CB 1.679 34.157 32.500 -0.037 0.000 1.194 36 K HN 0.713 nan 8.250 nan 0.000 0.458 37 G N 0.112 108.881 108.800 -0.052 0.000 2.136 37 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 37 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 37 G C -0.306 174.553 174.900 -0.068 0.000 0.989 37 G CA 0.245 45.315 45.100 -0.049 0.000 0.682 37 G HN 0.359 nan 8.290 nan 0.000 0.522 38 L N 1.240 122.405 121.223 -0.096 0.000 2.360 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 38 L C 1.428 178.290 176.870 -0.015 0.000 1.057 38 L CA -0.446 54.303 54.840 -0.153 0.000 0.803 38 L CB 1.390 43.255 42.059 -0.323 0.000 1.207 38 L HN 0.328 nan 8.230 nan 0.000 0.445 39 T N -1.712 112.898 114.554 0.092 0.000 2.918 39 T HA 0.112 4.462 4.350 -0.000 0.000 0.302 39 T C 0.000 174.832 174.700 0.219 0.000 1.045 39 T CA -0.758 61.434 62.100 0.155 0.000 1.114 39 T CB 1.029 70.001 68.868 0.172 0.000 0.965 39 T HN 0.634 nan 8.240 nan 0.000 0.540 40 E N 0.874 121.142 120.200 0.113 0.000 2.452 40 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 40 E C 0.787 177.432 176.600 0.075 0.000 0.987 40 E CA 0.703 57.155 56.400 0.087 0.000 0.926 40 E CB -0.457 29.268 29.700 0.042 0.000 0.934 40 E HN 1.140 nan 8.360 nan 0.000 0.452 41 G N 2.426 111.262 108.800 0.061 0.000 2.352 41 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.324 41 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.324 41 G C -0.955 173.918 174.900 -0.045 0.000 1.249 41 G CA -0.534 44.558 45.100 -0.012 0.000 1.053 41 G HN 0.567 nan 8.290 nan 0.000 0.492 42 L N 0.695 121.833 121.223 -0.142 0.000 2.371 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 42 L C 0.146 176.799 176.870 -0.362 0.000 1.124 42 L CA -0.428 54.333 54.840 -0.132 0.000 0.816 42 L CB 1.068 43.083 42.059 -0.073 0.000 1.129 42 L HN 0.619 nan 8.230 nan 0.000 0.448 43 H N 0.818 119.904 119.070 0.026 0.000 2.782 43 H HA 0.350 4.906 4.556 -0.000 0.000 0.347 43 H C 0.275 175.651 175.328 0.080 0.000 1.038 43 H CA -0.468 55.616 56.048 0.060 0.000 1.255 43 H CB 1.730 31.519 29.762 0.046 0.000 1.623 43 H HN 0.712 nan 8.280 nan 0.000 0.525 44 G N 1.577 110.496 108.800 0.197 0.000 2.484 44 G HA2 0.225 4.185 3.960 -0.000 0.000 0.235 44 G HA3 0.225 4.185 3.960 -0.000 0.000 0.235 44 G C -1.019 173.912 174.900 0.052 0.000 1.282 44 G CA 0.181 45.321 45.100 0.066 0.000 0.857 44 G HN 0.438 nan 8.290 nan 0.000 0.571 45 F N 2.026 121.704 119.950 -0.453 0.000 2.671 45 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 45 F C -0.492 175.145 175.800 -0.272 0.000 1.189 45 F CA -0.880 56.973 58.000 -0.246 0.000 0.988 45 F CB 1.178 40.145 39.000 -0.055 0.000 1.258 45 F HN 0.643 nan 8.300 nan 0.000 0.471 46 H N 2.878 121.918 119.070 -0.050 0.000 2.961 46 H HA 0.644 5.200 4.556 -0.000 0.000 0.371 46 H C -1.309 173.963 175.328 -0.095 0.000 1.190 46 H CA -1.432 54.538 56.048 -0.130 0.000 1.138 46 H CB 2.195 31.783 29.762 -0.290 0.000 1.816 46 H HN 0.229 nan 8.280 nan 0.000 0.551 47 V N 2.979 122.916 119.914 0.040 0.000 2.406 47 V HA 0.094 4.214 4.120 -0.000 0.000 0.272 47 V C 0.221 176.355 176.094 0.066 0.000 1.043 47 V CA -0.355 61.975 62.300 0.050 0.000 0.915 47 V CB 0.137 31.977 31.823 0.027 0.000 0.988 47 V HN 0.712 nan 8.190 nan 0.000 0.466 48 H N 2.826 121.893 119.070 -0.005 0.000 2.488 48 H HA 0.211 4.767 4.556 -0.000 0.000 0.347 48 H C 0.883 176.139 175.328 -0.120 0.000 1.174 48 H CA -0.379 55.675 56.048 0.010 0.000 1.307 48 H CB 2.134 31.931 29.762 0.057 0.000 1.517 48 H HN 0.736 nan 8.280 nan 0.000 0.554 49 E N 1.791 121.908 120.200 -0.139 0.000 2.077 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 49 E C -0.439 175.813 176.600 -0.580 0.000 0.989 49 E CA 1.097 57.215 56.400 -0.470 0.000 0.800 49 E CB 0.263 29.435 29.700 -0.881 0.000 0.746 49 E HN 0.241 nan 8.360 nan 0.000 0.452 50 F N -0.780 119.178 119.950 0.014 0.000 2.443 50 F HA 0.423 4.950 4.527 -0.000 0.000 0.335 50 F C 0.924 176.702 175.800 -0.038 0.000 1.104 50 F CA -0.877 57.109 58.000 -0.023 0.000 1.013 50 F CB 1.799 40.799 39.000 0.000 0.000 1.136 50 F HN -0.149 nan 8.300 nan 0.000 0.470 51 G N 1.311 110.190 108.800 0.131 0.000 3.741 51 G HA2 0.127 4.087 3.960 -0.000 0.000 0.263 51 G HA3 0.127 4.087 3.960 -0.000 0.000 0.263 51 G C -0.837 174.093 174.900 0.050 0.000 1.175 51 G CA -0.129 44.995 45.100 0.040 0.000 1.642 51 G HN 0.488 nan 8.290 nan 0.000 0.644 52 D N 0.341 120.791 120.400 0.083 0.000 2.440 52 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 52 D C 0.047 176.363 176.300 0.026 0.000 1.084 52 D CA -0.684 53.342 54.000 0.042 0.000 0.843 52 D CB 1.322 42.144 40.800 0.037 0.000 1.097 52 D HN 0.094 nan 8.370 nan 0.000 0.531 53 N N 1.775 120.477 118.700 0.003 0.000 2.234 53 N HA -0.023 4.717 4.740 -0.000 0.000 0.227 53 N C 1.304 176.808 175.510 -0.010 0.000 1.151 53 N CA 0.275 53.321 53.050 -0.006 0.000 0.865 53 N CB 0.404 38.883 38.487 -0.013 0.000 1.066 53 N HN 0.379 nan 8.380 nan 0.000 0.515 54 T N -3.345 111.202 114.554 -0.011 0.000 2.881 54 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 54 T C 1.120 175.812 174.700 -0.013 0.000 1.068 54 T CA 1.061 63.152 62.100 -0.015 0.000 1.131 54 T CB -0.115 68.739 68.868 -0.022 0.000 0.871 54 T HN 0.140 nan 8.240 nan 0.000 0.479 55 A N 0.555 123.369 122.820 -0.010 0.000 2.855 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 55 A C 1.181 178.760 177.584 -0.008 0.000 1.076 55 A CA -0.001 52.032 52.037 -0.007 0.000 1.004 55 A CB -0.761 18.237 19.000 -0.004 0.000 1.152 55 A HN 1.170 nan 8.150 nan 0.000 0.531 56 G N -0.766 108.027 108.800 -0.012 0.000 2.569 56 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.259 56 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.259 56 G C 1.016 175.902 174.900 -0.025 0.000 1.263 56 G CA -0.038 45.050 45.100 -0.019 0.000 0.928 56 G HN 0.835 nan 8.290 nan 0.000 0.572 57 c N 0.255 118.831 118.600 -0.042 0.000 2.432 57 c HA 0.096 4.666 4.570 -0.000 0.000 0.282 57 c C 3.140 177.200 174.090 -0.050 0.000 1.388 57 c CA 1.825 58.112 56.329 -0.071 0.000 1.777 57 c CB -1.626 40.816 42.510 -0.114 0.000 1.882 57 c HN 0.846 nan 8.230 nan 0.000 0.520 58 T N 1.594 116.138 114.554 -0.016 0.000 2.759 58 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 58 T C 1.820 176.546 174.700 0.043 0.000 1.042 58 T CA 1.963 64.072 62.100 0.015 0.000 1.140 58 T CB -0.336 68.542 68.868 0.017 0.000 0.864 58 T HN 0.773 nan 8.240 nan 0.000 0.455 59 S N 1.244 116.965 115.700 0.036 0.000 2.607 59 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 59 S C 2.065 176.746 174.600 0.136 0.000 0.969 59 S CA 0.333 58.570 58.200 0.061 0.000 0.927 59 S CB -0.272 62.941 63.200 0.022 0.000 0.772 59 S HN 0.492 nan 8.310 nan 0.000 0.533 60 A N 1.444 124.336 122.820 0.121 0.000 2.168 60 A HA 0.502 4.822 4.320 -0.000 0.000 0.215 60 A C 1.578 179.343 177.584 0.302 0.000 1.152 60 A CA 0.597 52.739 52.037 0.176 0.000 0.716 60 A CB -1.236 17.784 19.000 0.033 0.000 0.794 60 A HN 1.313 nan 8.150 nan 0.000 0.465 61 G N -0.710 108.281 108.800 0.319 0.000 2.645 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 61 G C -2.455 172.615 174.900 0.283 0.000 1.331 61 G CA -0.176 45.120 45.100 0.328 0.000 0.890 61 G HN 0.506 nan 8.290 nan 0.000 0.572 62 P HA 0.305 nan 4.420 nan 0.000 0.293 62 P C -0.123 177.098 177.300 -0.132 0.000 1.304 62 P CA -0.530 62.568 63.100 -0.004 0.000 0.767 62 P CB 0.380 32.008 31.700 -0.120 0.000 1.247 63 H N -1.129 117.642 119.070 -0.499 0.000 2.897 63 H HA 0.017 4.573 4.556 -0.000 0.000 0.347 63 H C 0.069 175.182 175.328 -0.358 0.000 1.068 63 H CA -0.608 55.102 56.048 -0.563 0.000 1.426 63 H CB -0.042 29.409 29.762 -0.519 0.000 1.410 63 H HN 0.277 nan 8.280 nan 0.000 0.597 64 F N 3.435 123.235 119.950 -0.251 0.000 2.571 64 F HA -0.024 4.503 4.527 -0.000 0.000 0.384 64 F C 0.206 175.878 175.800 -0.215 0.000 1.058 64 F CA -0.397 57.460 58.000 -0.237 0.000 1.200 64 F CB -0.084 38.807 39.000 -0.182 0.000 1.077 64 F HN 0.499 nan 8.300 nan 0.000 0.558 65 N N 7.823 126.210 118.700 -0.522 0.000 2.673 65 N HA 0.283 5.023 4.740 -0.000 0.000 0.265 65 N C -2.217 173.039 175.510 -0.423 0.000 1.709 65 N CA -1.304 51.462 53.050 -0.473 0.000 0.792 65 N CB 0.571 38.829 38.487 -0.382 0.000 1.286 65 N HN 0.270 nan 8.380 nan 0.000 0.506 66 P HA -0.021 nan 4.420 nan 0.000 0.226 66 P C 0.714 177.899 177.300 -0.192 0.000 1.153 66 P CA 0.665 63.562 63.100 -0.339 0.000 0.777 66 P CB 0.559 32.033 31.700 -0.378 0.000 0.794 67 L N -1.044 120.053 121.223 -0.210 0.000 2.628 67 L HA 0.176 4.516 4.340 -0.000 0.000 0.229 67 L C 0.413 177.243 176.870 -0.065 0.000 1.137 67 L CA -0.098 54.681 54.840 -0.101 0.000 0.909 67 L CB -0.564 41.443 42.059 -0.086 0.000 1.137 67 L HN -0.179 nan 8.230 nan 0.000 0.470 68 S N 1.035 116.692 115.700 -0.072 0.000 3.628 68 S HA -0.160 4.310 4.470 -0.000 0.000 0.373 68 S C 0.452 175.052 174.600 0.000 0.000 0.968 68 S CA 0.653 58.834 58.200 -0.031 0.000 1.215 68 S CB -1.112 62.073 63.200 -0.025 0.000 0.912 68 S HN 0.480 nan 8.310 nan 0.000 0.495 69 R N 0.478 120.997 120.500 0.032 0.000 2.810 69 R HA 0.515 4.855 4.340 -0.000 0.000 0.245 69 R C 0.348 176.681 176.300 0.056 0.000 1.168 69 R CA -0.953 55.158 56.100 0.018 0.000 1.096 69 R CB 0.826 31.107 30.300 -0.032 0.000 1.259 69 R HN 0.183 nan 8.270 nan 0.000 0.518 70 K N 0.673 121.038 120.400 -0.057 0.000 2.090 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.250 70 K C -0.172 176.141 176.600 -0.479 0.000 1.004 70 K CA -0.563 55.656 56.287 -0.113 0.000 0.919 70 K CB 0.580 33.038 32.500 -0.069 0.000 1.045 70 K HN 0.450 nan 8.250 nan 0.000 0.471 71 H N -0.593 118.092 119.070 -0.642 0.000 2.848 71 H HA 0.256 4.812 4.556 -0.000 0.000 0.341 71 H C -0.013 175.116 175.328 -0.332 0.000 1.060 71 H CA 1.023 56.631 56.048 -0.734 0.000 1.444 71 H CB 0.599 30.190 29.762 -0.285 0.000 1.446 71 H HN 0.679 nan 8.280 nan 0.000 0.583 72 G N 1.846 110.115 108.800 -0.885 0.000 2.782 72 G HA2 0.494 4.454 3.960 -0.000 0.000 0.304 72 G HA3 0.494 4.454 3.960 -0.000 0.000 0.304 72 G C -0.453 174.143 174.900 -0.507 0.000 1.315 72 G CA -0.523 44.270 45.100 -0.512 0.000 0.791 72 G HN 0.881 nan 8.290 nan 0.000 0.519 73 G N -0.797 107.872 108.800 -0.219 0.000 2.477 73 G HA2 0.550 4.510 3.960 -0.000 0.000 0.304 73 G HA3 0.550 4.510 3.960 -0.000 0.000 0.304 73 G C -1.078 173.775 174.900 -0.079 0.000 1.175 73 G CA -1.008 44.030 45.100 -0.103 0.000 0.907 73 G HN 0.322 nan 8.290 nan 0.000 0.509 74 P HA -0.051 nan 4.420 nan 0.000 0.222 74 P C 1.075 178.376 177.300 0.001 0.000 1.147 74 P CA 1.066 64.170 63.100 0.007 0.000 0.790 74 P CB 0.314 32.048 31.700 0.056 0.000 0.780 75 K N -0.780 119.618 120.400 -0.004 0.000 2.459 75 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 75 K C 0.351 176.940 176.600 -0.017 0.000 1.030 75 K CA 0.179 56.464 56.287 -0.003 0.000 1.026 75 K CB -0.063 32.437 32.500 0.001 0.000 0.809 75 K HN 0.209 nan 8.250 nan 0.000 0.504 76 D N 1.154 121.531 120.400 -0.038 0.000 2.304 76 D HA -0.027 4.613 4.640 -0.000 0.000 0.247 76 D C 0.775 177.046 176.300 -0.048 0.000 1.089 76 D CA 0.020 53.991 54.000 -0.049 0.000 0.910 76 D CB 1.515 42.268 40.800 -0.079 0.000 1.199 76 D HN 0.054 nan 8.370 nan 0.000 0.426 77 E N 0.972 121.149 120.200 -0.039 0.000 2.072 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 77 E C -0.024 176.545 176.600 -0.053 0.000 0.985 77 E CA 0.750 57.130 56.400 -0.033 0.000 0.801 77 E CB 0.291 29.977 29.700 -0.023 0.000 0.750 77 E HN 0.295 nan 8.360 nan 0.000 0.452 78 E N 0.938 121.096 120.200 -0.069 0.000 1.996 78 E HA 0.088 4.438 4.350 -0.000 0.000 0.280 78 E C -0.915 175.592 176.600 -0.154 0.000 1.092 78 E CA -0.181 56.163 56.400 -0.094 0.000 0.862 78 E CB 0.123 29.774 29.700 -0.082 0.000 1.066 78 E HN 0.209 nan 8.360 nan 0.000 0.396 79 R N 2.002 122.397 120.500 -0.174 0.000 2.716 79 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 79 R C -0.887 175.289 176.300 -0.206 0.000 1.028 79 R CA -0.955 54.986 56.100 -0.265 0.000 0.883 79 R CB 0.656 30.840 30.300 -0.193 0.000 1.250 79 R HN 0.373 nan 8.270 nan 0.000 0.465 80 H N -0.182 118.812 119.070 -0.126 0.000 2.615 80 H HA 0.114 4.670 4.556 -0.000 0.000 0.363 80 H C 1.086 176.303 175.328 -0.186 0.000 1.148 80 H CA -0.652 55.310 56.048 -0.144 0.000 1.401 80 H CB 1.661 31.395 29.762 -0.048 0.000 1.461 80 H HN 0.276 nan 8.280 nan 0.000 0.588 81 V N 2.301 122.099 119.914 -0.194 0.000 2.392 81 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 81 V C 2.271 178.344 176.094 -0.035 0.000 1.059 81 V CA 2.352 64.500 62.300 -0.253 0.000 1.051 81 V CB -0.697 30.737 31.823 -0.649 0.000 0.658 81 V HN 1.073 nan 8.190 nan 0.000 0.455 82 G N -0.718 108.096 108.800 0.024 0.000 2.848 82 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.208 82 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.208 82 G C 0.164 175.094 174.900 0.050 0.000 1.152 82 G CA -0.070 45.082 45.100 0.087 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.790 121.224 120.400 0.058 0.000 2.402 83 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 83 D C 1.114 177.487 176.300 0.121 0.000 1.226 83 D CA -0.018 54.029 54.000 0.079 0.000 0.918 83 D CB 1.155 41.908 40.800 -0.077 0.000 1.043 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 L N 1.274 122.619 121.223 0.203 0.000 2.667 84 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 84 L C 1.558 178.580 176.870 0.253 0.000 1.138 84 L CA -0.197 54.775 54.840 0.221 0.000 0.921 84 L CB -0.235 41.977 42.059 0.254 0.000 1.180 84 L HN 0.536 nan 8.230 nan 0.000 0.487 85 G N 0.936 109.881 108.800 0.242 0.000 2.514 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 85 G C -0.206 174.810 174.900 0.194 0.000 1.150 85 G CA -0.369 44.849 45.100 0.197 0.000 0.959 85 G HN 0.285 nan 8.290 nan 0.000 0.556 86 N N 0.012 118.791 118.700 0.131 0.000 2.362 86 N HA 0.648 5.388 4.740 -0.000 0.000 0.299 86 N C -0.028 175.487 175.510 0.008 0.000 1.170 86 N CA 0.280 53.383 53.050 0.088 0.000 0.825 86 N CB 2.184 40.707 38.487 0.060 0.000 1.299 86 N HN 1.295 nan 8.380 nan 0.000 0.502 87 V N -1.758 118.126 119.914 -0.051 0.000 2.815 87 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 87 V C -0.030 176.050 176.094 -0.024 0.000 1.064 87 V CA -0.506 61.703 62.300 -0.152 0.000 0.952 87 V CB 1.663 33.230 31.823 -0.427 0.000 1.020 87 V HN 0.535 nan 8.190 nan 0.000 0.439 88 T N 3.183 117.719 114.554 -0.030 0.000 2.770 88 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 88 T C 0.071 174.786 174.700 0.025 0.000 0.988 88 T CA 0.112 62.224 62.100 0.020 0.000 0.957 88 T CB 1.230 70.097 68.868 -0.001 0.000 0.930 88 T HN 1.329 nan 8.240 nan 0.000 0.443 89 A N 3.484 126.356 122.820 0.088 0.000 2.309 89 A HA 0.622 4.942 4.320 -0.000 0.000 0.298 89 A C 0.331 177.939 177.584 0.039 0.000 1.165 89 A CA -0.864 51.205 52.037 0.052 0.000 0.821 89 A CB 0.252 19.302 19.000 0.084 0.000 1.102 89 A HN 0.870 nan 8.150 nan 0.000 0.500 90 D N 1.076 121.485 120.400 0.015 0.000 2.447 90 D HA 0.128 4.768 4.640 -0.000 0.000 0.265 90 D C 1.062 177.372 176.300 0.015 0.000 1.250 90 D CA -0.207 53.800 54.000 0.011 0.000 1.046 90 D CB 0.402 41.203 40.800 0.002 0.000 1.095 90 D HN 0.537 nan 8.370 nan 0.000 0.555 91 K N -1.073 119.334 120.400 0.011 0.000 2.362 91 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 91 K C 0.039 176.644 176.600 0.009 0.000 1.046 91 K CA 0.993 57.287 56.287 0.011 0.000 0.952 91 K CB -0.157 32.348 32.500 0.008 0.000 0.753 91 K HN 0.216 nan 8.250 nan 0.000 0.466 92 D N 0.584 120.987 120.400 0.004 0.000 2.339 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 92 D C 0.833 177.132 176.300 -0.002 0.000 1.050 92 D CA 0.838 54.838 54.000 0.001 0.000 0.856 92 D CB 0.782 41.581 40.800 -0.002 0.000 0.922 92 D HN 0.525 nan 8.370 nan 0.000 0.518 93 G N 0.357 109.157 108.800 0.000 0.000 2.141 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 93 G C 0.145 175.029 174.900 -0.027 0.000 0.982 93 G CA 0.078 45.173 45.100 -0.008 0.000 0.662 93 G HN 0.266 nan 8.290 nan 0.000 0.527 94 V N 0.507 120.407 119.914 -0.023 0.000 2.448 94 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 94 V C 0.451 176.522 176.094 -0.038 0.000 1.025 94 V CA -0.298 61.981 62.300 -0.035 0.000 0.859 94 V CB 1.783 33.591 31.823 -0.025 0.000 0.988 94 V HN 1.166 nan 8.190 nan 0.000 0.431 95 A N 3.082 125.864 122.820 -0.063 0.000 2.253 95 A HA 0.557 4.877 4.320 -0.000 0.000 0.316 95 A C -0.276 177.259 177.584 -0.082 0.000 1.327 95 A CA -0.528 51.463 52.037 -0.077 0.000 0.917 95 A CB 0.108 19.037 19.000 -0.119 0.000 1.162 95 A HN 0.760 nan 8.150 nan 0.000 0.535 96 D N 3.097 123.463 120.400 -0.056 0.000 2.483 96 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 96 D C 0.109 176.380 176.300 -0.048 0.000 1.173 96 D CA 0.279 54.257 54.000 -0.036 0.000 0.964 96 D CB 0.951 41.744 40.800 -0.011 0.000 1.046 96 D HN 0.230 nan 8.370 nan 0.000 0.517 97 V N 1.638 121.501 119.914 -0.086 0.000 2.585 97 V HA 0.131 4.251 4.120 -0.000 0.000 0.296 97 V C 0.816 176.909 176.094 -0.001 0.000 1.035 97 V CA 0.332 62.556 62.300 -0.127 0.000 1.084 97 V CB 1.234 32.904 31.823 -0.254 0.000 0.953 97 V HN 0.387 nan 8.190 nan 0.000 0.483 98 S N 5.804 121.502 115.700 -0.002 0.000 2.673 98 S HA 0.663 5.133 4.470 -0.000 0.000 0.256 98 S C -1.013 173.615 174.600 0.046 0.000 1.141 98 S CA -0.460 57.775 58.200 0.059 0.000 1.109 98 S CB 0.212 63.431 63.200 0.032 0.000 1.101 98 S HN 0.549 nan 8.310 nan 0.000 0.471 99 I N 2.881 123.503 120.570 0.087 0.000 2.730 99 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 99 I C -0.407 175.780 176.117 0.116 0.000 1.089 99 I CA -0.634 60.724 61.300 0.097 0.000 1.041 99 I CB 2.330 40.416 38.000 0.142 0.000 1.235 99 I HN 0.523 nan 8.210 nan 0.000 0.423 100 E N 3.618 123.877 120.200 0.099 0.000 2.234 100 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 100 E C -1.933 174.731 176.600 0.106 0.000 0.877 100 E CA -0.545 55.917 56.400 0.102 0.000 0.758 100 E CB 2.255 31.995 29.700 0.067 0.000 1.170 100 E HN 0.566 nan 8.360 nan 0.000 0.415 101 D N 1.431 121.906 120.400 0.125 0.000 2.879 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 101 D C -0.673 175.696 176.300 0.114 0.000 1.171 101 D CA -0.408 53.664 54.000 0.120 0.000 0.868 101 D CB 2.009 42.898 40.800 0.147 0.000 1.598 101 D HN 0.208 nan 8.370 nan 0.000 0.497 102 S N 1.233 116.989 115.700 0.094 0.000 2.554 102 S HA 0.110 4.580 4.470 -0.000 0.000 0.226 102 S C 1.196 175.858 174.600 0.103 0.000 0.980 102 S CA -0.236 58.015 58.200 0.086 0.000 0.939 102 S CB 0.563 63.800 63.200 0.061 0.000 0.832 102 S HN 0.396 nan 8.310 nan 0.000 0.486 103 V N 1.892 121.882 119.914 0.127 0.000 2.581 103 V HA 0.242 4.362 4.120 -0.000 0.000 0.240 103 V C 1.009 177.258 176.094 0.259 0.000 1.054 103 V CA 0.293 62.703 62.300 0.183 0.000 1.076 103 V CB -0.281 31.608 31.823 0.111 0.000 0.748 103 V HN 0.542 nan 8.190 nan 0.000 0.474 104 I N -0.913 119.770 120.570 0.188 0.000 2.938 104 I HA 0.460 4.630 4.170 -0.000 0.000 0.285 104 I C 0.134 176.366 176.117 0.192 0.000 1.182 104 I CA 0.596 62.018 61.300 0.204 0.000 1.388 104 I CB 0.729 38.837 38.000 0.179 0.000 1.390 104 I HN 0.126 nan 8.210 nan 0.000 0.600 105 S N 2.906 118.713 115.700 0.178 0.000 2.579 105 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 105 S C -0.018 174.620 174.600 0.062 0.000 1.141 105 S CA -0.905 57.366 58.200 0.118 0.000 0.843 105 S CB 1.665 64.928 63.200 0.106 0.000 1.122 105 S HN 0.702 nan 8.310 nan 0.000 0.468 106 L N 2.374 123.620 121.223 0.040 0.000 2.653 106 L HA 0.347 4.687 4.340 -0.000 0.000 0.231 106 L C 0.303 177.173 176.870 -0.001 0.000 1.153 106 L CA -0.066 54.769 54.840 -0.008 0.000 0.933 106 L CB -0.109 41.954 42.059 0.007 0.000 1.175 106 L HN 0.664 nan 8.230 nan 0.000 0.473 107 S N -2.010 113.703 115.700 0.021 0.000 2.625 107 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 107 S C 0.026 174.645 174.600 0.032 0.000 1.161 107 S CA -0.206 58.005 58.200 0.018 0.000 0.820 107 S CB 2.110 65.319 63.200 0.015 0.000 1.137 107 S HN 0.292 nan 8.310 nan 0.000 0.470 108 G N 1.609 110.426 108.800 0.028 0.000 2.601 108 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 108 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 108 G C 0.287 175.233 174.900 0.077 0.000 1.294 108 G CA 0.924 46.045 45.100 0.034 0.000 0.912 108 G HN 1.129 nan 8.290 nan 0.000 0.574 109 D N -0.688 119.761 120.400 0.081 0.000 2.144 109 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 109 D C 1.876 178.397 176.300 0.368 0.000 0.978 109 D CA 2.000 56.106 54.000 0.178 0.000 0.833 109 D CB -0.389 40.501 40.800 0.150 0.000 0.961 109 D HN 0.662 nan 8.370 nan 0.000 0.470 110 H N -0.467 118.684 119.070 0.134 0.000 2.566 110 H HA 0.135 4.691 4.556 -0.000 0.000 0.280 110 H C 0.493 175.985 175.328 0.274 0.000 1.042 110 H CA -0.536 55.644 56.048 0.221 0.000 1.168 110 H CB -0.242 29.585 29.762 0.108 0.000 1.340 110 H HN 0.169 nan 8.280 nan 0.000 0.597 111 C N 1.917 121.376 119.300 0.265 0.000 2.633 111 C HA 0.071 4.531 4.460 -0.000 0.000 0.415 111 C C 1.986 176.930 174.990 -0.076 0.000 1.393 111 C CA -0.501 58.564 59.018 0.078 0.000 1.700 111 C CB -1.446 26.308 27.740 0.022 0.000 2.541 111 C HN 0.681 nan 8.230 nan 0.000 0.603 112 I N 3.477 123.965 120.570 -0.137 0.000 3.860 112 I HA 0.178 4.348 4.170 -0.000 0.000 0.319 112 I C 1.091 177.005 176.117 -0.338 0.000 1.279 112 I CA 0.169 61.281 61.300 -0.313 0.000 1.220 112 I CB -0.792 37.066 38.000 -0.237 0.000 1.027 112 I HN 0.790 nan 8.210 nan 0.000 0.428 113 T N -0.409 113.988 114.554 -0.262 0.000 2.916 113 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 113 T C 1.228 175.811 174.700 -0.194 0.000 1.025 113 T CA 0.364 62.325 62.100 -0.232 0.000 1.142 113 T CB 1.129 69.900 68.868 -0.162 0.000 0.947 113 T HN 0.783 nan 8.240 nan 0.000 0.544 114 G N 2.725 111.425 108.800 -0.166 0.000 2.176 114 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 114 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 114 G C 0.308 175.125 174.900 -0.138 0.000 0.979 114 G CA 0.245 45.270 45.100 -0.124 0.000 0.641 114 G HN 0.940 nan 8.290 nan 0.000 0.530 115 R N -0.558 119.818 120.500 -0.207 0.000 2.867 115 R HA 0.711 5.051 4.340 -0.000 0.000 0.227 115 R C -0.522 175.697 176.300 -0.136 0.000 1.372 115 R CA -0.307 55.667 56.100 -0.209 0.000 1.083 115 R CB 0.595 30.656 30.300 -0.398 0.000 1.596 115 R HN 0.109 nan 8.270 nan 0.000 0.522 116 T N 1.563 116.066 114.554 -0.085 0.000 2.797 116 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 116 T C -0.965 173.719 174.700 -0.026 0.000 0.991 116 T CA -0.589 61.486 62.100 -0.042 0.000 0.979 116 T CB 1.142 70.003 68.868 -0.012 0.000 0.943 116 T HN 0.154 nan 8.240 nan 0.000 0.444 117 L N 5.163 126.360 121.223 -0.043 0.000 2.312 117 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 117 L C -0.993 175.830 176.870 -0.079 0.000 1.070 117 L CA -0.150 54.651 54.840 -0.066 0.000 0.805 117 L CB 0.896 42.932 42.059 -0.038 0.000 1.174 117 L HN 0.424 nan 8.230 nan 0.000 0.434 118 V N 5.539 125.399 119.914 -0.089 0.000 2.638 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 118 V C -0.685 175.368 176.094 -0.068 0.000 1.052 118 V CA -0.784 61.433 62.300 -0.139 0.000 0.885 118 V CB 1.931 33.573 31.823 -0.302 0.000 0.999 118 V HN 0.568 nan 8.190 nan 0.000 0.424 119 V N 4.654 124.538 119.914 -0.049 0.000 2.459 119 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 119 V C -0.469 175.593 176.094 -0.054 0.000 1.029 119 V CA -0.186 62.169 62.300 0.093 0.000 0.874 119 V CB 1.453 33.366 31.823 0.150 0.000 0.985 119 V HN 0.915 nan 8.190 nan 0.000 0.438 120 H N 3.457 122.607 119.070 0.134 0.000 2.544 120 H HA 0.314 4.870 4.556 -0.000 0.000 0.342 120 H C 0.655 176.131 175.328 0.247 0.000 1.185 120 H CA 0.007 56.150 56.048 0.159 0.000 1.264 120 H CB 2.047 31.911 29.762 0.171 0.000 1.607 120 H HN 0.846 nan 8.280 nan 0.000 0.550 121 E N 1.094 121.495 120.200 0.334 0.000 2.085 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 121 E C -0.339 176.400 176.600 0.231 0.000 0.994 121 E CA 1.327 57.892 56.400 0.275 0.000 0.801 121 E CB 0.375 30.183 29.700 0.181 0.000 0.743 121 E HN 0.431 nan 8.360 nan 0.000 0.453 122 K N -1.080 119.411 120.400 0.152 0.000 2.372 122 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 122 K C -0.971 175.622 176.600 -0.013 0.000 1.055 122 K CA -0.608 55.678 56.287 -0.002 0.000 0.879 122 K CB 1.421 33.938 32.500 0.027 0.000 1.384 122 K HN 0.018 nan 8.250 nan 0.000 0.465 123 A N 1.174 123.963 122.820 -0.052 0.000 2.462 123 A HA 0.033 4.353 4.320 -0.000 0.000 0.243 123 A C -0.286 177.327 177.584 0.049 0.000 1.076 123 A CA 0.112 52.142 52.037 -0.011 0.000 0.773 123 A CB -0.005 18.983 19.000 -0.021 0.000 1.010 123 A HN 0.632 nan 8.150 nan 0.000 0.493 124 D N 1.249 121.708 120.400 0.098 0.000 2.312 124 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 124 D C 0.280 176.664 176.300 0.140 0.000 1.150 124 D CA -0.156 53.946 54.000 0.170 0.000 0.870 124 D CB 1.021 42.005 40.800 0.305 0.000 1.153 124 D HN 0.542 nan 8.370 nan 0.000 0.457 125 D N 3.815 124.288 120.400 0.123 0.000 2.349 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 125 D C 1.199 177.564 176.300 0.109 0.000 1.029 125 D CA -0.088 53.967 54.000 0.090 0.000 0.879 125 D CB -0.542 40.292 40.800 0.056 0.000 0.906 125 D HN 0.561 nan 8.370 nan 0.000 0.528 126 L N -1.288 120.042 121.223 0.179 0.000 4.001 126 L HA -0.235 4.105 4.340 -0.000 0.000 0.413 126 L C 1.304 178.212 176.870 0.064 0.000 1.185 126 L CA 0.234 55.134 54.840 0.100 0.000 0.963 126 L CB -2.246 39.837 42.059 0.040 0.000 1.976 126 L HN 0.428 nan 8.230 nan 0.000 0.939 127 G N -0.497 108.407 108.800 0.173 0.000 2.143 127 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 127 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 127 G C 0.570 175.497 174.900 0.045 0.000 0.981 127 G CA 0.598 45.766 45.100 0.113 0.000 0.665 127 G HN 0.528 nan 8.290 nan 0.000 0.528 128 K N 0.113 120.538 120.400 0.042 0.000 2.440 128 K HA 0.345 4.665 4.320 -0.000 0.000 0.206 128 K C 1.984 178.596 176.600 0.019 0.000 1.025 128 K CA 0.303 56.603 56.287 0.021 0.000 1.135 128 K CB 0.751 33.262 32.500 0.017 0.000 0.856 128 K HN 0.262 nan 8.250 nan 0.000 0.502 129 G N 0.395 109.209 108.800 0.023 0.000 2.880 129 G HA2 0.078 4.038 3.960 -0.000 0.000 0.209 129 G HA3 0.078 4.038 3.960 -0.000 0.000 0.209 129 G C 0.970 175.875 174.900 0.008 0.000 1.157 129 G CA 0.396 45.505 45.100 0.015 0.000 0.779 129 G HN 0.383 nan 8.290 nan 0.000 0.539 130 G N -0.006 108.798 108.800 0.006 0.000 2.143 130 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 130 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 130 G C 0.095 174.995 174.900 -0.000 0.000 0.981 130 G CA 0.490 45.591 45.100 0.002 0.000 0.665 130 G HN 1.079 nan 8.290 nan 0.000 0.528 131 N N -1.280 117.419 118.700 -0.002 0.000 2.629 131 N HA 0.574 5.314 4.740 -0.000 0.000 0.279 131 N C 1.077 176.582 175.510 -0.009 0.000 1.344 131 N CA -0.314 52.733 53.050 -0.005 0.000 0.789 131 N CB 0.577 39.061 38.487 -0.006 0.000 1.508 131 N HN 0.048 nan 8.380 nan 0.000 0.516 132 E N -0.068 120.125 120.200 -0.012 0.000 2.106 132 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 132 E C 1.050 177.632 176.600 -0.029 0.000 0.984 132 E CA 1.416 57.806 56.400 -0.016 0.000 0.806 132 E CB -0.542 29.149 29.700 -0.014 0.000 0.750 132 E HN 0.761 nan 8.360 nan 0.000 0.458 133 E N 1.275 121.455 120.200 -0.034 0.000 2.118 133 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 133 E C 2.109 178.662 176.600 -0.078 0.000 0.992 133 E CA 1.523 57.889 56.400 -0.057 0.000 0.804 133 E CB -0.496 29.179 29.700 -0.043 0.000 0.741 133 E HN 0.235 nan 8.360 nan 0.000 0.458 134 S N -1.106 114.568 115.700 -0.043 0.000 2.382 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 134 S C 1.768 176.367 174.600 -0.003 0.000 1.027 134 S CA 1.912 60.097 58.200 -0.024 0.000 0.991 134 S CB -0.551 62.655 63.200 0.009 0.000 0.823 134 S HN 0.564 nan 8.310 nan 0.000 0.469 135 T N -1.819 112.733 114.554 -0.003 0.000 3.169 135 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 135 T C 1.147 175.863 174.700 0.027 0.000 1.111 135 T CA -0.005 62.111 62.100 0.027 0.000 1.010 135 T CB 0.113 68.984 68.868 0.006 0.000 0.984 135 T HN 0.357 nan 8.240 nan 0.000 0.537 136 K N 1.032 121.397 120.400 -0.059 0.000 2.312 136 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 136 K C 2.182 178.546 176.600 -0.394 0.000 1.121 136 K CA 0.961 57.184 56.287 -0.105 0.000 0.923 136 K CB 0.481 32.907 32.500 -0.124 0.000 1.162 136 K HN 0.387 nan 8.250 nan 0.000 0.478 137 T N -3.605 110.633 114.554 -0.526 0.000 2.975 137 T HA 0.244 4.594 4.350 -0.000 0.000 0.261 137 T C 1.286 175.558 174.700 -0.713 0.000 0.984 137 T CA 0.390 62.065 62.100 -0.708 0.000 0.911 137 T CB 1.082 69.741 68.868 -0.349 0.000 1.127 137 T HN 0.297 nan 8.240 nan 0.000 0.514 138 G N 2.551 110.979 108.800 -0.620 0.000 2.148 138 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 138 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 138 G C 0.405 175.265 174.900 -0.068 0.000 0.981 138 G CA 0.107 45.077 45.100 -0.216 0.000 0.670 138 G HN 0.640 nan 8.290 nan 0.000 0.528 139 N N -2.081 116.560 118.700 -0.098 0.000 2.747 139 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 139 N C 1.309 176.814 175.510 -0.009 0.000 1.107 139 N CA 1.501 54.529 53.050 -0.036 0.000 0.707 139 N CB -1.354 37.126 38.487 -0.011 0.000 1.054 139 N HN 1.600 nan 8.380 nan 0.000 0.555 140 A N -0.197 122.604 122.820 -0.032 0.000 2.238 140 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 140 A C 1.531 179.170 177.584 0.091 0.000 1.177 140 A CA 1.470 53.505 52.037 -0.002 0.000 0.804 140 A CB -0.118 18.834 19.000 -0.080 0.000 0.823 140 A HN 1.151 nan 8.150 nan 0.000 0.482 141 G N -0.219 108.641 108.800 0.099 0.000 2.593 141 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.237 141 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.237 141 G C 0.383 175.462 174.900 0.298 0.000 1.312 141 G CA 0.219 45.416 45.100 0.161 0.000 0.896 141 G HN 1.751 nan 8.290 nan 0.000 0.574 142 S N -0.327 115.503 115.700 0.217 0.000 2.589 142 S HA 0.513 4.983 4.470 -0.000 0.000 0.265 142 S C 0.508 175.196 174.600 0.148 0.000 1.342 142 S CA 0.478 58.781 58.200 0.173 0.000 1.005 142 S CB 0.837 64.093 63.200 0.094 0.000 0.909 142 S HN 0.815 nan 8.310 nan 0.000 0.555 143 R N 1.623 122.122 120.500 -0.002 0.000 2.205 143 R HA 0.333 4.673 4.340 -0.000 0.000 0.342 143 R C 0.545 176.771 176.300 -0.123 0.000 1.058 143 R CA -0.298 55.671 56.100 -0.217 0.000 0.904 143 R CB 0.331 30.493 30.300 -0.230 0.000 1.089 143 R HN 0.646 nan 8.270 nan 0.000 0.471 144 L N 1.350 122.507 121.223 -0.110 0.000 2.162 144 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 144 L C 0.868 177.696 176.870 -0.069 0.000 1.086 144 L CA 0.626 55.432 54.840 -0.057 0.000 0.778 144 L CB -0.003 42.035 42.059 -0.035 0.000 0.928 144 L HN 0.607 nan 8.230 nan 0.000 0.446 145 A N -1.079 121.686 122.820 -0.092 0.000 2.612 145 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 145 A C -1.164 176.368 177.584 -0.087 0.000 1.075 145 A CA -0.515 51.479 52.037 -0.072 0.000 0.680 145 A CB 1.277 20.247 19.000 -0.050 0.000 1.279 145 A HN 0.241 nan 8.150 nan 0.000 0.411 146 c N -1.002 117.557 118.600 -0.069 0.000 3.321 146 c HA 1.062 5.632 4.570 -0.000 0.000 0.329 146 c C 0.083 174.148 174.090 -0.042 0.000 1.394 146 c CA -0.045 56.241 56.329 -0.071 0.000 1.291 146 c CB 1.205 43.649 42.510 -0.109 0.000 1.606 146 c HN 2.534 nan 8.230 nan 0.000 0.463 147 G N -0.219 108.561 108.800 -0.035 0.000 2.601 147 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 147 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 147 G C -1.684 173.200 174.900 -0.027 0.000 1.456 147 G CA -0.464 44.623 45.100 -0.023 0.000 0.804 147 G HN 1.312 nan 8.290 nan 0.000 0.499 148 V N 1.171 121.068 119.914 -0.029 0.000 2.583 148 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 148 V C 0.600 176.661 176.094 -0.055 0.000 1.051 148 V CA -0.308 61.965 62.300 -0.044 0.000 1.010 148 V CB 1.225 33.025 31.823 -0.038 0.000 0.988 148 V HN 0.531 nan 8.190 nan 0.000 0.478 149 I N 4.366 124.875 120.570 -0.102 0.000 2.436 149 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 149 I C 0.973 177.009 176.117 -0.136 0.000 1.083 149 I CA 0.578 61.786 61.300 -0.152 0.000 1.372 149 I CB 0.606 38.404 38.000 -0.335 0.000 1.408 149 I HN 0.743 nan 8.210 nan 0.000 0.516 150 G N 6.533 115.282 108.800 -0.085 0.000 2.454 150 G HA2 0.658 4.618 3.960 -0.000 0.000 0.329 150 G HA3 0.658 4.618 3.960 -0.000 0.000 0.329 150 G C -0.447 174.421 174.900 -0.052 0.000 1.177 150 G CA -0.817 44.246 45.100 -0.063 0.000 0.951 150 G HN 0.476 nan 8.290 nan 0.000 0.485 151 I N 1.197 121.741 120.570 -0.042 0.000 2.618 151 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 151 I C 0.908 177.023 176.117 -0.004 0.000 1.146 151 I CA 0.233 61.519 61.300 -0.024 0.000 1.425 151 I CB 1.011 38.999 38.000 -0.020 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.394 129.221 122.820 0.013 0.000 2.354 152 A HA 0.489 4.809 4.320 -0.000 0.000 0.321 152 A C -0.359 177.243 177.584 0.030 0.000 1.125 152 A CA -0.589 51.461 52.037 0.022 0.000 0.799 152 A CB 1.431 20.450 19.000 0.032 0.000 1.293 152 A HN 0.724 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481