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 1hl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG 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 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 T N 0.487 115.081 114.554 0.067 0.000 2.876 2 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 2 T C -0.991 173.766 174.700 0.095 0.000 1.014 2 T CA -0.448 61.691 62.100 0.064 0.000 0.986 2 T CB 0.932 69.828 68.868 0.046 0.000 1.021 2 T HN 0.652 nan 8.240 nan 0.000 0.458 3 K N 2.003 122.456 120.400 0.088 0.000 2.371 3 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 3 K C -1.020 175.633 176.600 0.087 0.000 0.934 3 K CA -1.044 55.314 56.287 0.119 0.000 0.798 3 K CB 2.341 34.909 32.500 0.114 0.000 1.204 3 K HN 0.766 nan 8.250 nan 0.000 0.427 4 A N 1.330 124.225 122.820 0.125 0.000 2.569 4 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 4 A C -1.626 176.068 177.584 0.182 0.000 1.136 4 A CA -0.731 51.357 52.037 0.085 0.000 0.710 4 A CB 2.062 21.026 19.000 -0.060 0.000 1.303 4 A HN 0.411 nan 8.150 nan 0.000 0.413 5 V N -0.994 119.000 119.914 0.135 0.000 3.147 5 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 5 V C -1.541 174.630 176.094 0.128 0.000 1.209 5 V CA -0.272 62.101 62.300 0.122 0.000 1.023 5 V CB 1.908 33.734 31.823 0.005 0.000 1.059 5 V HN 1.721 nan 8.190 nan 0.000 0.435 6 C N 4.764 124.138 119.300 0.124 0.000 2.551 6 C HA 0.756 5.216 4.460 -0.000 0.000 0.332 6 C C -0.916 174.093 174.990 0.031 0.000 1.139 6 C CA -0.347 58.730 59.018 0.097 0.000 1.328 6 C CB 0.812 28.676 27.740 0.207 0.000 1.903 6 C HN 0.807 nan 8.230 nan 0.000 0.459 7 V N 7.185 127.104 119.914 0.009 0.000 2.364 7 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 7 V C -0.291 175.800 176.094 -0.006 0.000 1.036 7 V CA -0.383 61.913 62.300 -0.007 0.000 0.880 7 V CB 1.057 32.872 31.823 -0.013 0.000 0.991 7 V HN 0.652 nan 8.190 nan 0.000 0.460 8 L N 6.492 127.712 121.223 -0.005 0.000 2.292 8 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 8 L C 0.206 177.063 176.870 -0.021 0.000 1.065 8 L CA 0.090 54.925 54.840 -0.010 0.000 0.806 8 L CB 0.852 42.913 42.059 0.003 0.000 1.175 8 L HN 0.596 nan 8.230 nan 0.000 0.431 9 K N 1.224 121.608 120.400 -0.027 0.000 2.508 9 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 9 K C -0.381 176.199 176.600 -0.034 0.000 0.949 9 K CA -0.848 55.422 56.287 -0.028 0.000 0.834 9 K CB 2.811 35.297 32.500 -0.023 0.000 1.365 9 K HN 0.730 nan 8.250 nan 0.000 0.437 10 G N -0.137 108.644 108.800 -0.031 0.000 2.911 10 G HA2 0.169 4.129 3.960 -0.000 0.000 0.299 10 G HA3 0.169 4.129 3.960 -0.000 0.000 0.299 10 G C -0.712 174.174 174.900 -0.023 0.000 1.283 10 G CA -0.414 44.667 45.100 -0.032 0.000 0.805 10 G HN 0.497 nan 8.290 nan 0.000 0.548 11 D N -0.221 120.167 120.400 -0.019 0.000 2.355 11 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 11 D C 1.327 177.621 176.300 -0.011 0.000 1.004 11 D CA 0.919 54.911 54.000 -0.013 0.000 0.880 11 D CB 0.773 41.568 40.800 -0.008 0.000 0.911 11 D HN 0.433 nan 8.370 nan 0.000 0.528 12 G N 0.822 109.614 108.800 -0.014 0.000 3.122 12 G HA2 0.360 4.320 3.960 -0.000 0.000 0.180 12 G HA3 0.360 4.320 3.960 -0.000 0.000 0.180 12 G C -1.795 173.095 174.900 -0.017 0.000 1.279 12 G CA -0.601 44.492 45.100 -0.012 0.000 0.987 12 G HN -0.130 nan 8.290 nan 0.000 0.589 13 P HA 0.162 nan 4.420 nan 0.000 0.241 13 P C 0.198 177.480 177.300 -0.030 0.000 1.191 13 P CA -0.050 63.038 63.100 -0.020 0.000 0.771 13 P CB 0.174 31.864 31.700 -0.017 0.000 0.929 14 V N 2.832 122.723 119.914 -0.038 0.000 2.470 14 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 14 V C 0.551 176.619 176.094 -0.044 0.000 1.040 14 V CA 0.230 62.498 62.300 -0.053 0.000 1.008 14 V CB 0.001 31.781 31.823 -0.072 0.000 0.990 14 V HN 0.279 nan 8.190 nan 0.000 0.477 15 Q N 4.091 123.865 119.800 -0.043 0.000 2.435 15 Q HA 0.845 5.185 4.340 -0.000 0.000 0.282 15 Q C -0.556 175.423 176.000 -0.034 0.000 1.020 15 Q CA -0.849 54.934 55.803 -0.034 0.000 0.820 15 Q CB 2.834 31.555 28.738 -0.028 0.000 1.436 15 Q HN 0.753 nan 8.270 nan 0.000 0.395 16 G N 0.693 109.477 108.800 -0.028 0.000 2.550 16 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 16 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 16 G C -1.744 173.137 174.900 -0.032 0.000 1.402 16 G CA -0.832 44.249 45.100 -0.031 0.000 0.784 16 G HN 0.558 nan 8.290 nan 0.000 0.482 17 I N 0.845 121.384 120.570 -0.051 0.000 2.512 17 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 17 I C -1.008 175.029 176.117 -0.133 0.000 1.069 17 I CA -0.755 60.501 61.300 -0.074 0.000 1.056 17 I CB 2.033 39.984 38.000 -0.081 0.000 1.229 17 I HN 0.151 nan 8.210 nan 0.000 0.429 18 I N 5.051 125.534 120.570 -0.146 0.000 2.465 18 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 18 I C -0.467 175.373 176.117 -0.462 0.000 1.014 18 I CA -0.684 60.440 61.300 -0.294 0.000 1.093 18 I CB 1.748 39.648 38.000 -0.167 0.000 1.267 18 I HN 0.570 nan 8.210 nan 0.000 0.431 19 N N 5.295 123.488 118.700 -0.845 0.000 2.430 19 N HA 0.699 5.439 4.740 -0.000 0.000 0.298 19 N C -1.355 173.586 175.510 -0.949 0.000 1.130 19 N CA -0.324 52.148 53.050 -0.962 0.000 0.894 19 N CB 1.579 38.990 38.487 -1.793 0.000 1.209 19 N HN 0.246 nan 8.380 nan 0.000 0.503 20 F N -0.008 119.779 119.950 -0.273 0.000 2.556 20 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 20 F C -0.018 175.883 175.800 0.170 0.000 1.106 20 F CA -0.676 57.340 58.000 0.026 0.000 0.911 20 F CB 2.032 41.043 39.000 0.018 0.000 1.190 20 F HN 0.313 nan 8.300 nan 0.000 0.448 21 E N 2.323 122.811 120.200 0.481 0.000 2.290 21 E HA 0.332 4.682 4.350 -0.000 0.000 0.274 21 E C -1.769 174.980 176.600 0.248 0.000 0.889 21 E CA -0.716 55.904 56.400 0.366 0.000 0.760 21 E CB 2.286 32.240 29.700 0.424 0.000 1.206 21 E HN 0.720 nan 8.360 nan 0.000 0.419 22 Q N 3.639 123.543 119.800 0.175 0.000 2.292 22 Q HA 0.291 4.631 4.340 -0.000 0.000 0.270 22 Q C -0.169 175.885 176.000 0.091 0.000 1.024 22 Q CA -0.407 55.471 55.803 0.126 0.000 0.768 22 Q CB 1.375 30.181 28.738 0.114 0.000 1.250 22 Q HN 0.508 nan 8.270 nan 0.000 0.447 23 K N 1.408 121.851 120.400 0.071 0.000 2.211 23 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 23 K C 0.099 176.724 176.600 0.042 0.000 1.052 23 K CA 0.631 56.949 56.287 0.051 0.000 0.973 23 K CB 0.573 33.095 32.500 0.037 0.000 0.766 23 K HN 0.465 nan 8.250 nan 0.000 0.466 24 E N 0.256 120.481 120.200 0.041 0.000 2.392 24 E HA 0.216 4.566 4.350 -0.000 0.000 0.269 24 E C -1.181 175.439 176.600 0.033 0.000 0.924 24 E CA -0.505 55.914 56.400 0.032 0.000 0.784 24 E CB 2.133 31.848 29.700 0.025 0.000 1.292 24 E HN -0.194 nan 8.360 nan 0.000 0.447 25 S N 1.214 116.928 115.700 0.024 0.000 2.537 25 S HA 0.010 4.480 4.470 -0.000 0.000 0.286 25 S C 0.905 175.515 174.600 0.017 0.000 1.299 25 S CA 0.422 58.633 58.200 0.019 0.000 1.067 25 S CB -0.233 62.974 63.200 0.011 0.000 0.864 25 S HN 0.622 nan 8.310 nan 0.000 0.494 26 N N 0.594 119.305 118.700 0.018 0.000 2.815 26 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 26 N C 0.482 176.010 175.510 0.031 0.000 1.030 26 N CA 0.608 53.667 53.050 0.016 0.000 0.881 26 N CB -1.021 37.466 38.487 -0.001 0.000 1.134 26 N HN 0.702 nan 8.380 nan 0.000 0.582 27 G N 0.671 109.494 108.800 0.039 0.000 2.588 27 G HA2 0.476 4.436 3.960 -0.000 0.000 0.281 27 G HA3 0.476 4.436 3.960 -0.000 0.000 0.281 27 G C -2.472 172.466 174.900 0.063 0.000 1.236 27 G CA -0.520 44.607 45.100 0.045 0.000 0.969 27 G HN -0.038 nan 8.290 nan 0.000 0.504 28 P HA 0.273 nan 4.420 nan 0.000 0.272 28 P C -0.560 176.804 177.300 0.106 0.000 1.223 28 P CA -0.349 62.799 63.100 0.080 0.000 0.784 28 P CB 1.142 32.880 31.700 0.063 0.000 0.923 29 V N 3.366 123.363 119.914 0.139 0.000 2.417 29 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 29 V C 0.393 176.612 176.094 0.207 0.000 1.024 29 V CA -0.623 61.793 62.300 0.193 0.000 0.861 29 V CB 1.273 33.240 31.823 0.240 0.000 0.985 29 V HN 0.414 nan 8.190 nan 0.000 0.436 30 K N 3.508 124.046 120.400 0.229 0.000 2.234 30 K HA 0.658 4.978 4.320 -0.000 0.000 0.282 30 K C -1.062 175.756 176.600 0.362 0.000 1.039 30 K CA -0.503 55.928 56.287 0.241 0.000 0.928 30 K CB 1.876 34.469 32.500 0.156 0.000 1.039 30 K HN 0.437 nan 8.250 nan 0.000 0.470 31 V N 3.848 123.924 119.914 0.269 0.000 2.407 31 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 31 V C -1.035 175.177 176.094 0.198 0.000 1.018 31 V CA -0.827 61.504 62.300 0.052 0.000 0.842 31 V CB 0.333 32.164 31.823 0.014 0.000 0.996 31 V HN 0.946 nan 8.190 nan 0.000 0.426 32 W N 3.740 124.922 121.300 -0.196 0.000 3.213 32 W HA 0.927 5.587 4.660 -0.000 0.000 0.318 32 W C -0.164 176.280 176.519 -0.126 0.000 1.248 32 W CA -0.017 57.251 57.345 -0.129 0.000 1.187 32 W CB 1.362 30.773 29.460 -0.082 0.000 1.403 32 W HN 0.963 nan 8.180 nan 0.000 0.556 33 G N 0.585 109.349 108.800 -0.060 0.000 2.404 33 G HA2 0.455 4.415 3.960 -0.000 0.000 0.253 33 G HA3 0.455 4.415 3.960 -0.000 0.000 0.253 33 G C -1.547 173.315 174.900 -0.064 0.000 1.253 33 G CA -0.188 44.817 45.100 -0.158 0.000 0.917 33 G HN 1.216 nan 8.290 nan 0.000 0.480 34 S N -0.918 114.734 115.700 -0.080 0.000 2.546 34 S HA 0.763 5.233 4.470 -0.000 0.000 0.272 34 S C -1.335 173.227 174.600 -0.065 0.000 1.140 34 S CA -0.648 57.516 58.200 -0.060 0.000 0.920 34 S CB 1.099 64.279 63.200 -0.034 0.000 1.083 34 S HN 0.770 nan 8.310 nan 0.000 0.476 35 I N 4.416 124.943 120.570 -0.072 0.000 2.498 35 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 35 I C -0.318 175.757 176.117 -0.068 0.000 1.032 35 I CA -0.765 60.493 61.300 -0.069 0.000 1.073 35 I CB 2.221 40.171 38.000 -0.083 0.000 1.251 35 I HN 0.672 nan 8.210 nan 0.000 0.426 36 K N 3.105 123.470 120.400 -0.059 0.000 2.306 36 K HA 0.841 5.161 4.320 -0.000 0.000 0.236 36 K C 0.557 177.121 176.600 -0.060 0.000 1.013 36 K CA -0.425 55.830 56.287 -0.053 0.000 0.857 36 K CB 1.948 34.426 32.500 -0.036 0.000 1.214 36 K HN 0.737 nan 8.250 nan 0.000 0.449 37 G N 0.160 108.930 108.800 -0.051 0.000 2.141 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G C -0.239 174.620 174.900 -0.067 0.000 0.982 37 G CA 0.198 45.269 45.100 -0.048 0.000 0.662 37 G HN 0.367 nan 8.290 nan 0.000 0.527 38 L N 1.434 122.598 121.223 -0.099 0.000 2.399 38 L HA 0.594 4.934 4.340 -0.000 0.000 0.265 38 L C 1.525 178.385 176.870 -0.017 0.000 1.089 38 L CA -0.332 54.410 54.840 -0.163 0.000 0.802 38 L CB 1.085 42.937 42.059 -0.345 0.000 1.180 38 L HN 0.335 nan 8.230 nan 0.000 0.454 39 T N -1.841 112.772 114.554 0.097 0.000 2.898 39 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 39 T C -0.015 174.820 174.700 0.225 0.000 1.049 39 T CA -0.780 61.420 62.100 0.165 0.000 1.095 39 T CB 0.970 69.943 68.868 0.175 0.000 0.976 39 T HN 0.617 nan 8.240 nan 0.000 0.539 40 E N 0.694 120.963 120.200 0.115 0.000 2.415 40 E HA 0.424 4.774 4.350 -0.000 0.000 0.263 40 E C 0.684 177.327 176.600 0.072 0.000 0.995 40 E CA 0.611 57.062 56.400 0.085 0.000 0.915 40 E CB -0.428 29.297 29.700 0.042 0.000 0.951 40 E HN 1.105 nan 8.360 nan 0.000 0.449 41 G N 2.364 111.200 108.800 0.060 0.000 2.331 41 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.479 41 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.479 41 G C -1.588 173.281 174.900 -0.051 0.000 1.262 41 G CA -0.780 44.310 45.100 -0.016 0.000 1.029 41 G HN 0.441 nan 8.290 nan 0.000 0.487 42 L N 1.647 122.785 121.223 -0.142 0.000 2.371 42 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 42 L C 0.294 176.972 176.870 -0.321 0.000 1.124 42 L CA -0.363 54.404 54.840 -0.121 0.000 0.816 42 L CB 0.806 42.823 42.059 -0.070 0.000 1.129 42 L HN 0.638 nan 8.230 nan 0.000 0.448 43 H N 1.533 120.621 119.070 0.030 0.000 2.759 43 H HA 0.338 4.894 4.556 -0.000 0.000 0.354 43 H C 0.026 175.409 175.328 0.091 0.000 1.074 43 H CA -0.681 55.407 56.048 0.066 0.000 1.226 43 H CB 1.857 31.651 29.762 0.053 0.000 1.648 43 H HN 0.734 nan 8.280 nan 0.000 0.529 44 G N 1.486 110.417 108.800 0.219 0.000 2.491 44 G HA2 0.225 4.185 3.960 -0.000 0.000 0.238 44 G HA3 0.225 4.185 3.960 -0.000 0.000 0.238 44 G C -1.012 173.938 174.900 0.084 0.000 1.277 44 G CA 0.148 45.312 45.100 0.108 0.000 0.851 44 G HN 0.386 nan 8.290 nan 0.000 0.573 45 F N 1.981 121.657 119.950 -0.457 0.000 2.730 45 F HA 0.478 5.005 4.527 -0.000 0.000 0.335 45 F C -0.603 175.026 175.800 -0.285 0.000 1.212 45 F CA -0.862 56.992 58.000 -0.244 0.000 1.016 45 F CB 1.061 40.028 39.000 -0.056 0.000 1.290 45 F HN 0.656 nan 8.300 nan 0.000 0.495 46 H N 2.869 121.912 119.070 -0.045 0.000 2.980 46 H HA 0.675 5.231 4.556 -0.000 0.000 0.367 46 H C -1.356 173.927 175.328 -0.075 0.000 1.206 46 H CA -1.450 54.532 56.048 -0.111 0.000 1.126 46 H CB 2.239 31.858 29.762 -0.239 0.000 1.838 46 H HN 0.242 nan 8.280 nan 0.000 0.552 47 V N 2.831 122.783 119.914 0.064 0.000 2.364 47 V HA 0.113 4.233 4.120 -0.000 0.000 0.272 47 V C 0.103 176.267 176.094 0.116 0.000 1.036 47 V CA -0.350 61.991 62.300 0.068 0.000 0.880 47 V CB 0.205 32.048 31.823 0.032 0.000 0.991 47 V HN 0.710 nan 8.190 nan 0.000 0.460 48 H N 2.720 121.796 119.070 0.011 0.000 2.496 48 H HA 0.230 4.786 4.556 -0.000 0.000 0.342 48 H C 0.849 176.117 175.328 -0.099 0.000 1.170 48 H CA -0.420 55.649 56.048 0.035 0.000 1.274 48 H CB 2.213 32.022 29.762 0.078 0.000 1.538 48 H HN 0.725 nan 8.280 nan 0.000 0.542 49 E N 1.728 121.856 120.200 -0.120 0.000 2.058 49 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 49 E C -0.421 175.844 176.600 -0.558 0.000 0.997 49 E CA 1.179 57.303 56.400 -0.461 0.000 0.801 49 E CB 0.238 29.394 29.700 -0.906 0.000 0.746 49 E HN 0.252 nan 8.360 nan 0.000 0.450 50 F N -0.985 118.979 119.950 0.022 0.000 2.458 50 F HA 0.430 4.957 4.527 -0.000 0.000 0.330 50 F C 1.011 176.791 175.800 -0.034 0.000 1.082 50 F CA -0.715 57.274 58.000 -0.019 0.000 0.995 50 F CB 1.655 40.656 39.000 0.001 0.000 1.170 50 F HN -0.128 nan 8.300 nan 0.000 0.478 51 G N 0.839 109.721 108.800 0.136 0.000 3.709 51 G HA2 0.095 4.055 3.960 -0.000 0.000 0.272 51 G HA3 0.095 4.055 3.960 -0.000 0.000 0.272 51 G C -0.819 174.111 174.900 0.050 0.000 1.259 51 G CA -0.100 45.025 45.100 0.042 0.000 1.512 51 G HN 0.491 nan 8.290 nan 0.000 0.625 52 D N 0.256 120.706 120.400 0.084 0.000 2.414 52 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 52 D C 0.013 176.329 176.300 0.027 0.000 1.070 52 D CA -0.668 53.358 54.000 0.042 0.000 0.839 52 D CB 1.299 42.117 40.800 0.031 0.000 1.079 52 D HN 0.065 nan 8.370 nan 0.000 0.521 53 N N 1.761 120.463 118.700 0.004 0.000 2.282 53 N HA -0.014 4.726 4.740 -0.000 0.000 0.240 53 N C 1.253 176.757 175.510 -0.009 0.000 1.182 53 N CA 0.221 53.268 53.050 -0.005 0.000 0.874 53 N CB 0.423 38.903 38.487 -0.012 0.000 1.126 53 N HN 0.375 nan 8.380 nan 0.000 0.516 54 T N -3.234 111.313 114.554 -0.012 0.000 2.833 54 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 54 T C 1.207 175.900 174.700 -0.013 0.000 1.054 54 T CA 1.135 63.225 62.100 -0.016 0.000 1.135 54 T CB -0.132 68.722 68.868 -0.023 0.000 0.869 54 T HN 0.147 nan 8.240 nan 0.000 0.466 55 A N 0.642 123.456 122.820 -0.010 0.000 2.793 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 55 A C 1.146 178.727 177.584 -0.006 0.000 1.172 55 A CA 0.044 52.077 52.037 -0.007 0.000 0.973 55 A CB -0.743 18.254 19.000 -0.005 0.000 1.164 55 A HN 1.231 nan 8.150 nan 0.000 0.542 56 G N -1.168 107.626 108.800 -0.010 0.000 2.642 56 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 56 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 56 G C 0.904 175.792 174.900 -0.019 0.000 1.338 56 G CA -0.275 44.815 45.100 -0.015 0.000 0.883 56 G HN 0.732 nan 8.290 nan 0.000 0.570 57 c N -0.138 118.441 118.600 -0.035 0.000 2.419 57 c HA 0.044 4.614 4.570 -0.000 0.000 0.283 57 c C 3.162 177.229 174.090 -0.038 0.000 1.373 57 c CA 1.925 58.218 56.329 -0.061 0.000 1.781 57 c CB -1.614 40.835 42.510 -0.102 0.000 1.886 57 c HN 0.872 nan 8.230 nan 0.000 0.520 58 T N 1.590 116.140 114.554 -0.007 0.000 2.759 58 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 58 T C 1.801 176.533 174.700 0.053 0.000 1.042 58 T CA 2.051 64.166 62.100 0.025 0.000 1.140 58 T CB -0.299 68.584 68.868 0.025 0.000 0.864 58 T HN 0.762 nan 8.240 nan 0.000 0.455 59 S N 1.304 117.030 115.700 0.043 0.000 2.607 59 S HA 0.276 4.746 4.470 -0.000 0.000 0.224 59 S C 2.085 176.769 174.600 0.140 0.000 0.969 59 S CA 0.400 58.639 58.200 0.064 0.000 0.927 59 S CB -0.245 62.967 63.200 0.019 0.000 0.772 59 S HN 0.504 nan 8.310 nan 0.000 0.533 60 A N 1.472 124.372 122.820 0.133 0.000 2.209 60 A HA 0.485 4.805 4.320 -0.000 0.000 0.212 60 A C 1.573 179.358 177.584 0.336 0.000 1.158 60 A CA 0.616 52.773 52.037 0.199 0.000 0.742 60 A CB -1.204 17.834 19.000 0.063 0.000 0.790 60 A HN 1.166 nan 8.150 nan 0.000 0.472 61 G N -0.702 108.303 108.800 0.341 0.000 2.645 61 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.239 61 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.239 61 G C -2.398 172.669 174.900 0.277 0.000 1.331 61 G CA -0.150 45.159 45.100 0.349 0.000 0.890 61 G HN 0.514 nan 8.290 nan 0.000 0.572 62 P HA 0.312 nan 4.420 nan 0.000 0.306 62 P C -0.140 177.040 177.300 -0.200 0.000 1.309 62 P CA -0.537 62.532 63.100 -0.052 0.000 0.759 62 P CB 0.387 32.000 31.700 -0.145 0.000 1.314 63 H N -1.227 117.528 119.070 -0.525 0.000 2.897 63 H HA 0.031 4.587 4.556 -0.000 0.000 0.347 63 H C 0.065 175.173 175.328 -0.368 0.000 1.068 63 H CA -0.634 55.070 56.048 -0.574 0.000 1.426 63 H CB -0.044 29.402 29.762 -0.526 0.000 1.410 63 H HN 0.265 nan 8.280 nan 0.000 0.597 64 F N 3.438 123.241 119.950 -0.246 0.000 2.590 64 F HA -0.036 4.491 4.527 -0.000 0.000 0.389 64 F C 0.207 175.879 175.800 -0.215 0.000 1.049 64 F CA -0.272 57.589 58.000 -0.232 0.000 1.199 64 F CB -0.104 38.790 39.000 -0.177 0.000 1.058 64 F HN 0.509 nan 8.300 nan 0.000 0.556 65 N N 7.723 126.108 118.700 -0.526 0.000 2.700 65 N HA 0.266 5.006 4.740 -0.000 0.000 0.242 65 N C -2.250 173.019 175.510 -0.402 0.000 1.541 65 N CA -1.182 51.598 53.050 -0.451 0.000 0.764 65 N CB 0.573 38.846 38.487 -0.357 0.000 1.319 65 N HN 0.258 nan 8.380 nan 0.000 0.518 66 P HA -0.000 nan 4.420 nan 0.000 0.226 66 P C 0.857 178.057 177.300 -0.165 0.000 1.153 66 P CA 0.595 63.515 63.100 -0.300 0.000 0.777 66 P CB 0.625 32.140 31.700 -0.308 0.000 0.794 67 L N -1.052 120.058 121.223 -0.188 0.000 2.607 67 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 67 L C 0.462 177.299 176.870 -0.056 0.000 1.123 67 L CA -0.018 54.770 54.840 -0.086 0.000 0.890 67 L CB -0.560 41.455 42.059 -0.073 0.000 1.103 67 L HN -0.165 nan 8.230 nan 0.000 0.468 68 S N 0.762 116.424 115.700 -0.064 0.000 3.706 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.363 68 S C 0.477 175.081 174.600 0.008 0.000 0.999 68 S CA 0.649 58.835 58.200 -0.024 0.000 1.143 68 S CB -1.037 62.152 63.200 -0.019 0.000 0.902 68 S HN 0.475 nan 8.310 nan 0.000 0.476 69 R N 0.482 121.005 120.500 0.039 0.000 2.700 69 R HA 0.497 4.837 4.340 -0.000 0.000 0.253 69 R C 0.239 176.577 176.300 0.062 0.000 1.091 69 R CA -1.025 55.090 56.100 0.024 0.000 1.104 69 R CB 0.549 30.835 30.300 -0.024 0.000 1.202 69 R HN 0.058 nan 8.270 nan 0.000 0.532 70 K N 0.855 121.225 120.400 -0.050 0.000 2.098 70 K HA 0.121 4.441 4.320 -0.000 0.000 0.244 70 K C -0.108 176.198 176.600 -0.490 0.000 1.014 70 K CA -0.478 55.741 56.287 -0.113 0.000 0.917 70 K CB 0.497 32.957 32.500 -0.066 0.000 1.072 70 K HN 0.522 nan 8.250 nan 0.000 0.477 71 H N -0.900 117.773 119.070 -0.661 0.000 2.815 71 H HA 0.333 4.889 4.556 -0.000 0.000 0.350 71 H C 0.152 175.276 175.328 -0.340 0.000 1.080 71 H CA 1.144 56.737 56.048 -0.759 0.000 1.433 71 H CB 0.576 30.161 29.762 -0.295 0.000 1.432 71 H HN 0.709 nan 8.280 nan 0.000 0.592 72 G N 1.747 110.059 108.800 -0.813 0.000 2.782 72 G HA2 0.485 4.444 3.960 -0.000 0.000 0.304 72 G HA3 0.485 4.444 3.960 -0.000 0.000 0.304 72 G C -0.447 174.171 174.900 -0.470 0.000 1.315 72 G CA -0.510 44.313 45.100 -0.461 0.000 0.791 72 G HN 0.887 nan 8.290 nan 0.000 0.519 73 G N -0.846 107.830 108.800 -0.207 0.000 2.528 73 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 73 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 73 G C -1.147 173.702 174.900 -0.085 0.000 1.192 73 G CA -0.957 44.078 45.100 -0.109 0.000 0.921 73 G HN 0.316 nan 8.290 nan 0.000 0.512 74 P HA -0.037 nan 4.420 nan 0.000 0.220 74 P C 1.098 178.394 177.300 -0.006 0.000 1.148 74 P CA 1.153 64.253 63.100 -0.001 0.000 0.803 74 P CB 0.267 31.995 31.700 0.048 0.000 0.782 75 K N -0.902 119.492 120.400 -0.009 0.000 2.426 75 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 75 K C 0.286 176.874 176.600 -0.021 0.000 1.028 75 K CA 0.141 56.423 56.287 -0.007 0.000 1.047 75 K CB -0.104 32.396 32.500 0.000 0.000 0.821 75 K HN 0.177 nan 8.250 nan 0.000 0.513 76 D N 1.257 121.632 120.400 -0.042 0.000 2.302 76 D HA -0.026 4.614 4.640 -0.000 0.000 0.248 76 D C 0.743 177.011 176.300 -0.052 0.000 1.094 76 D CA 0.026 53.995 54.000 -0.052 0.000 0.897 76 D CB 1.501 42.253 40.800 -0.080 0.000 1.200 76 D HN 0.070 nan 8.370 nan 0.000 0.429 77 E N 0.999 121.174 120.200 -0.041 0.000 2.110 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 77 E C 0.009 176.575 176.600 -0.056 0.000 0.988 77 E CA 0.775 57.153 56.400 -0.037 0.000 0.804 77 E CB 0.288 29.973 29.700 -0.025 0.000 0.745 77 E HN 0.270 nan 8.360 nan 0.000 0.458 78 E N 0.857 121.014 120.200 -0.071 0.000 1.941 78 E HA 0.082 4.432 4.350 -0.000 0.000 0.275 78 E C -0.971 175.535 176.600 -0.156 0.000 1.113 78 E CA -0.134 56.208 56.400 -0.095 0.000 0.878 78 E CB 0.097 29.748 29.700 -0.082 0.000 1.070 78 E HN 0.208 nan 8.360 nan 0.000 0.399 79 R N 1.899 122.293 120.500 -0.176 0.000 2.692 79 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 79 R C -0.946 175.235 176.300 -0.199 0.000 1.030 79 R CA -0.936 55.004 56.100 -0.268 0.000 0.882 79 R CB 0.620 30.797 30.300 -0.205 0.000 1.250 79 R HN 0.358 nan 8.270 nan 0.000 0.465 80 H N 0.037 119.022 119.070 -0.141 0.000 2.629 80 H HA 0.104 4.660 4.556 -0.000 0.000 0.357 80 H C 1.129 176.335 175.328 -0.203 0.000 1.121 80 H CA -0.606 55.349 56.048 -0.155 0.000 1.406 80 H CB 1.679 31.406 29.762 -0.059 0.000 1.456 80 H HN 0.297 nan 8.280 nan 0.000 0.579 81 V N 2.570 122.360 119.914 -0.205 0.000 2.380 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 81 V C 2.232 178.291 176.094 -0.059 0.000 1.063 81 V CA 2.370 64.505 62.300 -0.275 0.000 1.055 81 V CB -0.665 30.776 31.823 -0.636 0.000 0.657 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.717 108.083 108.800 0.000 0.000 3.124 82 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 82 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 82 G C 0.056 174.964 174.900 0.014 0.000 1.181 82 G CA -0.129 45.005 45.100 0.056 0.000 0.803 82 G HN 0.439 nan 8.290 nan 0.000 0.529 83 D N 0.891 121.300 120.400 0.015 0.000 2.453 83 D HA 0.213 4.853 4.640 -0.000 0.000 0.223 83 D C 1.152 177.513 176.300 0.103 0.000 1.183 83 D CA -0.090 53.928 54.000 0.030 0.000 0.933 83 D CB 1.200 41.910 40.800 -0.150 0.000 1.038 83 D HN 0.134 nan 8.370 nan 0.000 0.513 84 L N 1.119 122.463 121.223 0.202 0.000 2.653 84 L HA 0.240 4.580 4.340 -0.000 0.000 0.231 84 L C 1.574 178.597 176.870 0.255 0.000 1.153 84 L CA -0.215 54.757 54.840 0.219 0.000 0.933 84 L CB -0.272 41.943 42.059 0.261 0.000 1.175 84 L HN 0.513 nan 8.230 nan 0.000 0.473 85 G N 0.847 109.799 108.800 0.252 0.000 2.509 85 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 85 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 85 G C -0.244 174.782 174.900 0.210 0.000 1.152 85 G CA -0.396 44.830 45.100 0.209 0.000 0.951 85 G HN 0.277 nan 8.290 nan 0.000 0.559 86 N N 0.079 118.863 118.700 0.140 0.000 2.292 86 N HA 0.652 5.392 4.740 -0.000 0.000 0.303 86 N C 0.118 175.633 175.510 0.009 0.000 1.140 86 N CA 0.264 53.372 53.050 0.096 0.000 0.788 86 N CB 2.252 40.777 38.487 0.064 0.000 1.361 86 N HN 1.241 nan 8.380 nan 0.000 0.489 87 V N -1.632 118.248 119.914 -0.057 0.000 2.994 87 V HA 0.735 4.855 4.120 -0.000 0.000 0.318 87 V C 0.064 176.135 176.094 -0.038 0.000 1.085 87 V CA -0.488 61.713 62.300 -0.165 0.000 0.998 87 V CB 1.661 33.224 31.823 -0.433 0.000 1.063 87 V HN 0.545 nan 8.190 nan 0.000 0.447 88 T N 2.202 116.728 114.554 -0.045 0.000 2.786 88 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 88 T C -0.104 174.608 174.700 0.019 0.000 0.992 88 T CA 0.077 62.182 62.100 0.009 0.000 0.954 88 T CB 1.229 70.092 68.868 -0.009 0.000 0.934 88 T HN 1.307 nan 8.240 nan 0.000 0.440 89 A N 3.362 126.232 122.820 0.082 0.000 2.301 89 A HA 0.675 4.995 4.320 -0.000 0.000 0.312 89 A C 0.261 177.869 177.584 0.039 0.000 1.182 89 A CA -0.884 51.183 52.037 0.050 0.000 0.826 89 A CB 0.384 19.428 19.000 0.074 0.000 1.134 89 A HN 0.864 nan 8.150 nan 0.000 0.501 90 D N 1.274 121.683 120.400 0.015 0.000 2.440 90 D HA 0.114 4.754 4.640 -0.000 0.000 0.269 90 D C 1.128 177.437 176.300 0.015 0.000 1.249 90 D CA -0.084 53.922 54.000 0.011 0.000 1.055 90 D CB 0.313 41.114 40.800 0.002 0.000 1.104 90 D HN 0.530 nan 8.370 nan 0.000 0.561 91 K N -1.104 119.303 120.400 0.011 0.000 2.209 91 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 91 K C 0.311 176.917 176.600 0.010 0.000 1.048 91 K CA 1.151 57.444 56.287 0.011 0.000 0.940 91 K CB -0.229 32.276 32.500 0.008 0.000 0.729 91 K HN 0.227 nan 8.250 nan 0.000 0.451 92 D N 0.603 121.006 120.400 0.005 0.000 2.340 92 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 92 D C 0.829 177.128 176.300 -0.001 0.000 1.039 92 D CA 0.888 54.889 54.000 0.001 0.000 0.866 92 D CB 0.627 41.426 40.800 -0.002 0.000 0.913 92 D HN 0.547 nan 8.370 nan 0.000 0.523 93 G N 0.527 109.329 108.800 0.003 0.000 2.143 93 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 93 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 93 G C 0.255 175.140 174.900 -0.024 0.000 0.991 93 G CA 0.159 45.256 45.100 -0.005 0.000 0.689 93 G HN 0.281 nan 8.290 nan 0.000 0.522 94 V N 0.534 120.436 119.914 -0.019 0.000 2.398 94 V HA 0.786 4.906 4.120 -0.000 0.000 0.286 94 V C 0.552 176.626 176.094 -0.033 0.000 1.026 94 V CA -0.233 62.049 62.300 -0.030 0.000 0.868 94 V CB 1.683 33.493 31.823 -0.022 0.000 0.982 94 V HN 1.129 nan 8.190 nan 0.000 0.443 95 A N 3.581 126.368 122.820 -0.055 0.000 2.258 95 A HA 0.593 4.913 4.320 -0.000 0.000 0.316 95 A C -0.430 177.108 177.584 -0.077 0.000 1.279 95 A CA -0.594 51.402 52.037 -0.069 0.000 0.876 95 A CB 0.229 19.167 19.000 -0.104 0.000 1.170 95 A HN 0.755 nan 8.150 nan 0.000 0.520 96 D N 2.421 122.787 120.400 -0.057 0.000 2.313 96 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 96 D C -0.347 175.914 176.300 -0.065 0.000 1.142 96 D CA 0.281 54.256 54.000 -0.042 0.000 0.847 96 D CB 1.687 42.478 40.800 -0.015 0.000 1.082 96 D HN 0.194 nan 8.370 nan 0.000 0.480 97 V N 1.923 121.790 119.914 -0.080 0.000 2.439 97 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 97 V C 0.373 176.465 176.094 -0.003 0.000 1.039 97 V CA -0.302 61.922 62.300 -0.126 0.000 0.913 97 V CB 1.653 33.321 31.823 -0.258 0.000 0.983 97 V HN 0.479 nan 8.190 nan 0.000 0.460 98 S N 5.557 121.255 115.700 -0.003 0.000 2.609 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.250 98 S C -1.112 173.513 174.600 0.043 0.000 1.112 98 S CA -0.346 57.889 58.200 0.060 0.000 1.102 98 S CB 0.294 63.515 63.200 0.035 0.000 1.124 98 S HN 0.571 nan 8.310 nan 0.000 0.460 99 I N 2.760 123.380 120.570 0.083 0.000 2.828 99 I HA 0.536 4.706 4.170 -0.000 0.000 0.302 99 I C -0.466 175.717 176.117 0.109 0.000 1.101 99 I CA -0.651 60.703 61.300 0.091 0.000 1.031 99 I CB 2.454 40.532 38.000 0.130 0.000 1.231 99 I HN 0.499 nan 8.210 nan 0.000 0.427 100 E N 2.940 123.196 120.200 0.093 0.000 2.234 100 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 100 E C -1.901 174.760 176.600 0.102 0.000 0.877 100 E CA -0.569 55.889 56.400 0.098 0.000 0.758 100 E CB 2.327 32.065 29.700 0.063 0.000 1.170 100 E HN 0.519 nan 8.360 nan 0.000 0.415 101 D N 0.936 121.410 120.400 0.122 0.000 2.857 101 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 101 D C -0.750 175.618 176.300 0.113 0.000 1.192 101 D CA -0.419 53.651 54.000 0.115 0.000 0.857 101 D CB 1.740 42.623 40.800 0.139 0.000 1.645 101 D HN 0.209 nan 8.370 nan 0.000 0.482 102 S N 1.385 117.141 115.700 0.095 0.000 2.593 102 S HA 0.129 4.599 4.470 -0.000 0.000 0.236 102 S C 1.076 175.745 174.600 0.114 0.000 0.991 102 S CA -0.337 57.920 58.200 0.094 0.000 0.963 102 S CB 0.694 63.936 63.200 0.069 0.000 0.865 102 S HN 0.375 nan 8.310 nan 0.000 0.488 103 V N 1.972 121.959 119.914 0.122 0.000 2.672 103 V HA 0.215 4.335 4.120 -0.000 0.000 0.242 103 V C 1.052 177.271 176.094 0.208 0.000 1.059 103 V CA 0.374 62.767 62.300 0.154 0.000 1.081 103 V CB -0.231 31.632 31.823 0.066 0.000 0.752 103 V HN 0.590 nan 8.190 nan 0.000 0.472 104 I N -1.183 119.482 120.570 0.159 0.000 3.060 104 I HA 0.478 4.648 4.170 -0.000 0.000 0.285 104 I C 0.159 176.391 176.117 0.190 0.000 1.190 104 I CA 0.527 61.939 61.300 0.187 0.000 1.363 104 I CB 0.738 38.839 38.000 0.168 0.000 1.396 104 I HN 0.108 nan 8.210 nan 0.000 0.607 105 S N 2.184 117.988 115.700 0.174 0.000 2.570 105 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 105 S C -0.103 174.537 174.600 0.066 0.000 1.149 105 S CA -0.871 57.403 58.200 0.124 0.000 0.837 105 S CB 1.606 64.880 63.200 0.123 0.000 1.124 105 S HN 0.696 nan 8.310 nan 0.000 0.465 106 L N 2.296 123.547 121.223 0.047 0.000 2.667 106 L HA 0.374 4.714 4.340 -0.000 0.000 0.232 106 L C 0.420 177.293 176.870 0.004 0.000 1.138 106 L CA -0.018 54.824 54.840 0.002 0.000 0.921 106 L CB 0.252 42.322 42.059 0.019 0.000 1.180 106 L HN 0.661 nan 8.230 nan 0.000 0.487 107 S N -1.358 114.355 115.700 0.023 0.000 2.588 107 S HA 0.802 5.272 4.470 -0.000 0.000 0.269 107 S C -0.133 174.483 174.600 0.026 0.000 1.157 107 S CA -0.009 58.201 58.200 0.017 0.000 0.824 107 S CB 2.205 65.415 63.200 0.016 0.000 1.126 107 S HN 0.349 nan 8.310 nan 0.000 0.464 108 G N 2.124 110.936 108.800 0.021 0.000 2.584 108 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.229 108 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.229 108 G C -0.101 174.826 174.900 0.046 0.000 1.320 108 G CA 0.619 45.730 45.100 0.017 0.000 0.891 108 G HN 0.835 nan 8.290 nan 0.000 0.573 109 D N -0.308 120.103 120.400 0.018 0.000 2.144 109 D HA 0.012 4.652 4.640 -0.000 0.000 0.199 109 D C 1.709 178.176 176.300 0.279 0.000 0.984 109 D CA 1.798 55.843 54.000 0.075 0.000 0.834 109 D CB -0.213 40.559 40.800 -0.046 0.000 0.955 109 D HN 0.643 nan 8.370 nan 0.000 0.465 110 H N -0.947 118.196 119.070 0.123 0.000 2.524 110 H HA 0.264 4.820 4.556 -0.000 0.000 0.299 110 H C 0.044 175.524 175.328 0.253 0.000 1.074 110 H CA -0.959 55.218 56.048 0.215 0.000 1.115 110 H CB 0.153 29.985 29.762 0.116 0.000 1.522 110 H HN 0.058 nan 8.280 nan 0.000 0.543 111 C N 2.220 121.669 119.300 0.248 0.000 2.596 111 C HA -0.001 4.459 4.460 -0.000 0.000 0.414 111 C C 2.001 176.938 174.990 -0.087 0.000 1.396 111 C CA -0.051 59.010 59.018 0.070 0.000 1.698 111 C CB -1.248 26.501 27.740 0.016 0.000 2.572 111 C HN 0.733 nan 8.230 nan 0.000 0.604 112 I N 4.897 125.373 120.570 -0.157 0.000 4.018 112 I HA 0.331 4.501 4.170 -0.000 0.000 0.337 112 I C 0.216 176.135 176.117 -0.330 0.000 1.327 112 I CA -0.293 60.813 61.300 -0.323 0.000 1.100 112 I CB -0.405 37.434 38.000 -0.269 0.000 1.025 112 I HN 0.327 nan 8.210 nan 0.000 0.396 113 I N 3.750 124.170 120.570 -0.250 0.000 2.752 113 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 113 I C 1.586 177.592 176.117 -0.185 0.000 1.197 113 I CA 1.312 62.486 61.300 -0.211 0.000 1.432 113 I CB -0.381 37.537 38.000 -0.137 0.000 1.359 113 I HN 0.615 nan 8.210 nan 0.000 0.571 114 G N 6.053 114.756 108.800 -0.161 0.000 2.176 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 114 G C 0.672 175.494 174.900 -0.131 0.000 0.979 114 G CA -0.083 44.946 45.100 -0.118 0.000 0.641 114 G HN 0.585 nan 8.290 nan 0.000 0.530 115 R N -0.514 119.865 120.500 -0.201 0.000 2.603 115 R HA 0.695 5.035 4.340 -0.000 0.000 0.231 115 R C -0.480 175.740 176.300 -0.134 0.000 1.263 115 R CA -0.216 55.762 56.100 -0.204 0.000 1.102 115 R CB 0.514 30.587 30.300 -0.378 0.000 1.527 115 R HN 0.114 nan 8.270 nan 0.000 0.554 116 T N 1.561 116.065 114.554 -0.084 0.000 2.792 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.280 116 T C -0.970 173.709 174.700 -0.034 0.000 0.990 116 T CA -0.594 61.478 62.100 -0.046 0.000 0.960 116 T CB 1.134 69.994 68.868 -0.013 0.000 0.939 116 T HN 0.153 nan 8.240 nan 0.000 0.439 117 L N 5.316 126.508 121.223 -0.052 0.000 2.326 117 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 117 L C -0.902 175.903 176.870 -0.109 0.000 1.092 117 L CA -0.056 54.736 54.840 -0.079 0.000 0.810 117 L CB 0.837 42.871 42.059 -0.042 0.000 1.153 117 L HN 0.418 nan 8.230 nan 0.000 0.439 118 V N 5.446 125.274 119.914 -0.144 0.000 2.656 118 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 118 V C -0.713 175.296 176.094 -0.141 0.000 1.051 118 V CA -0.781 61.395 62.300 -0.206 0.000 0.893 118 V CB 1.994 33.566 31.823 -0.418 0.000 0.999 118 V HN 0.575 nan 8.190 nan 0.000 0.426 119 V N 4.416 124.270 119.914 -0.099 0.000 2.513 119 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 119 V C -0.600 175.444 176.094 -0.084 0.000 1.035 119 V CA -0.205 62.125 62.300 0.050 0.000 0.889 119 V CB 1.532 33.433 31.823 0.131 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.440 120 H N 3.455 122.605 119.070 0.133 0.000 2.595 120 H HA 0.335 4.891 4.556 -0.000 0.000 0.346 120 H C 0.647 176.127 175.328 0.254 0.000 1.181 120 H CA 0.061 56.206 56.048 0.162 0.000 1.242 120 H CB 2.147 32.019 29.762 0.182 0.000 1.652 120 H HN 0.864 nan 8.280 nan 0.000 0.548 121 E N 1.359 121.773 120.200 0.356 0.000 2.077 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 121 E C -0.351 176.411 176.600 0.270 0.000 0.989 121 E CA 1.241 57.815 56.400 0.290 0.000 0.800 121 E CB 0.367 30.182 29.700 0.191 0.000 0.746 121 E HN 0.430 nan 8.360 nan 0.000 0.452 122 K N -0.653 119.856 120.400 0.182 0.000 2.313 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.235 122 K C -0.826 175.775 176.600 0.001 0.000 1.035 122 K CA -0.620 55.684 56.287 0.029 0.000 0.868 122 K CB 1.629 34.150 32.500 0.034 0.000 1.232 122 K HN 0.042 nan 8.250 nan 0.000 0.459 123 A N 1.023 123.811 122.820 -0.055 0.000 2.407 123 A HA 0.052 4.372 4.320 -0.000 0.000 0.248 123 A C -0.367 177.246 177.584 0.049 0.000 1.082 123 A CA -0.067 51.960 52.037 -0.018 0.000 0.785 123 A CB 0.127 19.106 19.000 -0.035 0.000 1.020 123 A HN 0.680 nan 8.150 nan 0.000 0.489 124 D N 1.113 121.577 120.400 0.106 0.000 2.343 124 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 124 D C 0.290 176.675 176.300 0.141 0.000 1.187 124 D CA -0.144 53.965 54.000 0.182 0.000 0.875 124 D CB 0.979 41.981 40.800 0.337 0.000 1.136 124 D HN 0.524 nan 8.370 nan 0.000 0.469 125 D N 3.918 124.389 120.400 0.117 0.000 2.363 125 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 125 D C 1.205 177.566 176.300 0.101 0.000 1.020 125 D CA -0.056 53.995 54.000 0.086 0.000 0.892 125 D CB -0.527 40.303 40.800 0.051 0.000 0.900 125 D HN 0.572 nan 8.370 nan 0.000 0.531 126 L N -1.523 119.800 121.223 0.165 0.000 4.232 126 L HA -0.229 4.111 4.340 -0.000 0.000 0.415 126 L C 1.310 178.222 176.870 0.071 0.000 1.168 126 L CA 0.219 55.117 54.840 0.096 0.000 0.966 126 L CB -2.212 39.872 42.059 0.041 0.000 2.052 126 L HN 0.435 nan 8.230 nan 0.000 0.887 127 G N -0.525 108.369 108.800 0.158 0.000 2.157 127 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 127 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 127 G C 0.553 175.478 174.900 0.042 0.000 0.979 127 G CA 0.528 45.688 45.100 0.100 0.000 0.650 127 G HN 0.503 nan 8.290 nan 0.000 0.529 128 K N 0.247 120.671 120.400 0.040 0.000 2.437 128 K HA 0.353 4.673 4.320 -0.000 0.000 0.205 128 K C 2.067 178.677 176.600 0.017 0.000 1.026 128 K CA 0.340 56.639 56.287 0.021 0.000 1.153 128 K CB 0.579 33.090 32.500 0.018 0.000 0.863 128 K HN 0.270 nan 8.250 nan 0.000 0.502 129 G N 0.293 109.105 108.800 0.019 0.000 2.880 129 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 129 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 129 G C 1.022 175.926 174.900 0.005 0.000 1.157 129 G CA 0.376 45.483 45.100 0.011 0.000 0.779 129 G HN 0.375 nan 8.290 nan 0.000 0.539 130 G N 0.145 108.948 108.800 0.004 0.000 2.184 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 130 G C 0.287 175.186 174.900 -0.001 0.000 0.975 130 G CA 0.570 45.671 45.100 0.001 0.000 0.642 130 G HN 1.005 nan 8.290 nan 0.000 0.536 131 N N -0.432 118.266 118.700 -0.003 0.000 2.531 131 N HA 0.491 5.231 4.740 -0.000 0.000 0.290 131 N C 0.912 176.416 175.510 -0.010 0.000 1.257 131 N CA -0.361 52.685 53.050 -0.006 0.000 0.863 131 N CB 0.561 39.044 38.487 -0.007 0.000 1.320 131 N HN 0.229 nan 8.380 nan 0.000 0.538 132 E N -0.420 119.773 120.200 -0.011 0.000 2.077 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 132 E C 0.687 177.272 176.600 -0.025 0.000 0.989 132 E CA 1.283 57.674 56.400 -0.014 0.000 0.800 132 E CB -0.045 29.648 29.700 -0.013 0.000 0.746 132 E HN 0.707 nan 8.360 nan 0.000 0.452 133 E N 1.100 121.281 120.200 -0.032 0.000 2.209 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 133 E C 2.019 178.575 176.600 -0.074 0.000 0.993 133 E CA 1.054 57.421 56.400 -0.055 0.000 0.819 133 E CB -0.239 29.433 29.700 -0.048 0.000 0.745 133 E HN 0.111 nan 8.360 nan 0.000 0.477 134 S N -1.025 114.650 115.700 -0.042 0.000 2.382 134 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 134 S C 1.745 176.340 174.600 -0.007 0.000 1.027 134 S CA 1.863 60.048 58.200 -0.026 0.000 0.991 134 S CB -0.519 62.684 63.200 0.006 0.000 0.823 134 S HN 0.550 nan 8.310 nan 0.000 0.469 135 T N -1.444 113.108 114.554 -0.004 0.000 3.169 135 T HA 0.313 4.663 4.350 -0.000 0.000 0.250 135 T C 1.173 175.890 174.700 0.029 0.000 1.111 135 T CA -0.004 62.110 62.100 0.023 0.000 1.010 135 T CB 0.073 68.944 68.868 0.005 0.000 0.984 135 T HN 0.394 nan 8.240 nan 0.000 0.537 136 K N 1.117 121.488 120.400 -0.048 0.000 2.312 136 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 136 K C 1.991 178.388 176.600 -0.338 0.000 1.121 136 K CA 1.014 57.254 56.287 -0.078 0.000 0.923 136 K CB 0.457 32.887 32.500 -0.117 0.000 1.162 136 K HN 0.413 nan 8.250 nan 0.000 0.478 137 T N -3.313 110.927 114.554 -0.524 0.000 3.058 137 T HA 0.238 4.588 4.350 -0.000 0.000 0.278 137 T C 1.188 175.446 174.700 -0.737 0.000 0.974 137 T CA 0.344 62.006 62.100 -0.730 0.000 0.893 137 T CB 1.048 69.677 68.868 -0.398 0.000 1.138 137 T HN 0.316 nan 8.240 nan 0.000 0.529 138 G N 2.768 111.176 108.800 -0.653 0.000 2.166 138 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 138 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 138 G C 0.444 175.301 174.900 -0.070 0.000 0.986 138 G CA 0.175 45.170 45.100 -0.175 0.000 0.683 138 G HN 0.664 nan 8.290 nan 0.000 0.527 139 N N -2.234 116.399 118.700 -0.111 0.000 2.714 139 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 139 N C 1.438 176.925 175.510 -0.038 0.000 1.117 139 N CA 1.463 54.480 53.050 -0.056 0.000 0.719 139 N CB -1.350 37.123 38.487 -0.022 0.000 1.081 139 N HN 1.533 nan 8.380 nan 0.000 0.557 140 A N -0.033 122.737 122.820 -0.083 0.000 2.206 140 A HA 0.395 4.715 4.320 -0.000 0.000 0.211 140 A C 1.619 179.201 177.584 -0.002 0.000 1.158 140 A CA 1.785 53.776 52.037 -0.077 0.000 0.761 140 A CB -0.245 18.628 19.000 -0.212 0.000 0.801 140 A HN 1.150 nan 8.150 nan 0.000 0.473 141 G N -0.357 108.454 108.800 0.018 0.000 2.539 141 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.256 141 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.256 141 G C 0.473 175.535 174.900 0.271 0.000 1.233 141 G CA 0.565 45.734 45.100 0.116 0.000 0.936 141 G HN 1.804 nan 8.290 nan 0.000 0.571 142 S N -0.164 115.668 115.700 0.220 0.000 2.580 142 S HA 0.503 4.973 4.470 -0.000 0.000 0.266 142 S C 0.485 175.213 174.600 0.213 0.000 1.354 142 S CA 0.596 58.914 58.200 0.197 0.000 1.008 142 S CB 0.822 64.086 63.200 0.107 0.000 0.898 142 S HN 0.819 nan 8.310 nan 0.000 0.555 143 R N 1.545 122.076 120.500 0.053 0.000 2.204 143 R HA 0.356 4.696 4.340 -0.000 0.000 0.341 143 R C 0.531 176.780 176.300 -0.084 0.000 1.035 143 R CA -0.298 55.719 56.100 -0.138 0.000 0.887 143 R CB 0.408 30.604 30.300 -0.173 0.000 1.114 143 R HN 0.640 nan 8.270 nan 0.000 0.473 144 L N 1.400 122.574 121.223 -0.081 0.000 2.131 144 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 144 L C 0.837 177.669 176.870 -0.063 0.000 1.087 144 L CA 0.691 55.502 54.840 -0.047 0.000 0.767 144 L CB 0.037 42.074 42.059 -0.037 0.000 0.917 144 L HN 0.613 nan 8.230 nan 0.000 0.441 145 A N -1.237 121.530 122.820 -0.089 0.000 2.604 145 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 145 A C -1.188 176.341 177.584 -0.092 0.000 1.067 145 A CA -0.533 51.460 52.037 -0.073 0.000 0.683 145 A CB 1.229 20.198 19.000 -0.052 0.000 1.281 145 A HN 0.234 nan 8.150 nan 0.000 0.407 146 c N -0.871 117.684 118.600 -0.074 0.000 3.321 146 c HA 1.061 5.631 4.570 -0.000 0.000 0.329 146 c C 0.094 174.156 174.090 -0.048 0.000 1.394 146 c CA -0.014 56.267 56.329 -0.080 0.000 1.291 146 c CB 1.217 43.655 42.510 -0.120 0.000 1.606 146 c HN 2.501 nan 8.230 nan 0.000 0.463 147 G N -0.172 108.604 108.800 -0.040 0.000 2.646 147 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 147 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 147 G C -1.698 173.184 174.900 -0.029 0.000 1.445 147 G CA -0.481 44.603 45.100 -0.026 0.000 0.814 147 G HN 1.278 nan 8.290 nan 0.000 0.495 148 V N 1.034 120.930 119.914 -0.030 0.000 2.546 148 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 148 V C 0.501 176.562 176.094 -0.056 0.000 1.050 148 V CA -0.365 61.908 62.300 -0.044 0.000 0.981 148 V CB 1.355 33.155 31.823 -0.038 0.000 0.990 148 V HN 0.536 nan 8.190 nan 0.000 0.474 149 I N 4.143 124.649 120.570 -0.106 0.000 2.379 149 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 149 I C 0.933 176.967 176.117 -0.138 0.000 1.063 149 I CA 0.517 61.721 61.300 -0.160 0.000 1.351 149 I CB 0.728 38.512 38.000 -0.360 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.546 115.296 108.800 -0.084 0.000 2.454 150 G HA2 0.647 4.607 3.960 -0.000 0.000 0.329 150 G HA3 0.647 4.607 3.960 -0.000 0.000 0.329 150 G C -0.425 174.446 174.900 -0.047 0.000 1.177 150 G CA -0.808 44.256 45.100 -0.060 0.000 0.951 150 G HN 0.474 nan 8.290 nan 0.000 0.485 151 I N 1.231 121.778 120.570 -0.039 0.000 2.683 151 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 151 I C 0.975 177.090 176.117 -0.002 0.000 1.175 151 I CA 0.224 61.512 61.300 -0.020 0.000 1.429 151 I CB 0.954 38.944 38.000 -0.017 0.000 1.371 151 I HN 0.488 nan 8.210 nan 0.000 0.569 152 A N 6.540 129.369 122.820 0.014 0.000 2.311 152 A HA 0.460 4.780 4.320 -0.000 0.000 0.334 152 A C -0.264 177.338 177.584 0.029 0.000 1.139 152 A CA -0.556 51.494 52.037 0.023 0.000 0.830 152 A CB 1.312 20.333 19.000 0.034 0.000 1.234 152 A HN 0.741 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481