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_J 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 T N 2.522 117.118 114.554 0.069 0.000 2.832 2 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 2 T C -0.299 174.461 174.700 0.100 0.000 0.968 2 T CA 0.394 62.535 62.100 0.068 0.000 1.107 2 T CB 0.694 69.594 68.868 0.054 0.000 0.916 2 T HN 0.359 nan 8.240 nan 0.000 0.517 3 K N 1.243 121.697 120.400 0.090 0.000 2.426 3 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 3 K C -0.870 175.781 176.600 0.084 0.000 0.941 3 K CA -0.918 55.441 56.287 0.120 0.000 0.808 3 K CB 2.479 35.048 32.500 0.116 0.000 1.265 3 K HN 0.645 nan 8.250 nan 0.000 0.432 4 A N 1.083 123.976 122.820 0.121 0.000 2.569 4 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 4 A C -1.702 175.985 177.584 0.172 0.000 1.136 4 A CA -0.723 51.357 52.037 0.071 0.000 0.710 4 A CB 2.039 20.984 19.000 -0.091 0.000 1.303 4 A HN 0.408 nan 8.150 nan 0.000 0.413 5 V N -0.921 119.065 119.914 0.121 0.000 3.147 5 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 5 V C -1.525 174.641 176.094 0.120 0.000 1.209 5 V CA -0.219 62.154 62.300 0.122 0.000 1.023 5 V CB 1.886 33.715 31.823 0.011 0.000 1.059 5 V HN 1.825 nan 8.190 nan 0.000 0.435 6 C N 4.676 124.050 119.300 0.123 0.000 2.701 6 C HA 0.753 5.213 4.460 -0.000 0.000 0.336 6 C C -0.945 174.067 174.990 0.037 0.000 1.123 6 C CA -0.340 58.734 59.018 0.093 0.000 1.326 6 C CB 0.877 28.737 27.740 0.199 0.000 1.833 6 C HN 0.828 nan 8.230 nan 0.000 0.473 7 V N 7.417 127.338 119.914 0.013 0.000 2.364 7 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 7 V C 0.103 176.196 176.094 -0.001 0.000 1.036 7 V CA -0.142 62.157 62.300 -0.002 0.000 0.880 7 V CB 1.114 32.931 31.823 -0.010 0.000 0.991 7 V HN 0.732 nan 8.190 nan 0.000 0.460 8 L N 6.439 127.662 121.223 0.000 0.000 2.265 8 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 8 L C 0.169 177.029 176.870 -0.016 0.000 1.058 8 L CA -0.067 54.771 54.840 -0.003 0.000 0.809 8 L CB 0.745 42.811 42.059 0.012 0.000 1.179 8 L HN 0.582 nan 8.230 nan 0.000 0.429 9 K N 1.809 122.195 120.400 -0.022 0.000 2.512 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.263 9 K C -0.347 176.235 176.600 -0.031 0.000 0.966 9 K CA -0.759 55.514 56.287 -0.025 0.000 0.851 9 K CB 2.736 35.223 32.500 -0.021 0.000 1.395 9 K HN 0.683 nan 8.250 nan 0.000 0.440 10 G N -0.093 108.690 108.800 -0.029 0.000 2.753 10 G HA2 0.127 4.087 3.960 -0.000 0.000 0.303 10 G HA3 0.127 4.087 3.960 -0.000 0.000 0.303 10 G C -0.760 174.126 174.900 -0.023 0.000 1.242 10 G CA -0.391 44.690 45.100 -0.031 0.000 0.810 10 G HN 0.488 nan 8.290 nan 0.000 0.515 11 D N -0.217 120.171 120.400 -0.020 0.000 2.355 11 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 11 D C 1.343 177.637 176.300 -0.011 0.000 1.004 11 D CA 1.065 55.057 54.000 -0.013 0.000 0.880 11 D CB 0.687 41.481 40.800 -0.010 0.000 0.911 11 D HN 0.458 nan 8.370 nan 0.000 0.528 12 G N 0.637 109.429 108.800 -0.014 0.000 3.211 12 G HA2 0.330 4.289 3.960 -0.000 0.000 0.167 12 G HA3 0.330 4.289 3.960 -0.000 0.000 0.167 12 G C -1.797 173.093 174.900 -0.016 0.000 1.212 12 G CA -0.508 44.585 45.100 -0.012 0.000 0.928 12 G HN -0.113 nan 8.290 nan 0.000 0.607 13 P HA 0.177 nan 4.420 nan 0.000 0.255 13 P C 0.106 177.388 177.300 -0.030 0.000 1.248 13 P CA -0.004 63.084 63.100 -0.020 0.000 0.807 13 P CB 0.384 32.074 31.700 -0.017 0.000 1.150 14 V N 3.121 123.013 119.914 -0.038 0.000 2.479 14 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 14 V C 0.575 176.644 176.094 -0.042 0.000 1.031 14 V CA 0.417 62.685 62.300 -0.053 0.000 1.038 14 V CB 0.022 31.803 31.823 -0.070 0.000 0.981 14 V HN 0.326 nan 8.190 nan 0.000 0.478 15 Q N 4.024 123.799 119.800 -0.042 0.000 2.435 15 Q HA 0.837 5.177 4.340 -0.000 0.000 0.282 15 Q C -0.548 175.432 176.000 -0.032 0.000 1.020 15 Q CA -0.864 54.920 55.803 -0.032 0.000 0.820 15 Q CB 2.789 31.512 28.738 -0.026 0.000 1.436 15 Q HN 0.776 nan 8.270 nan 0.000 0.395 16 G N 0.713 109.498 108.800 -0.025 0.000 2.506 16 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 16 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 16 G C -1.796 173.088 174.900 -0.028 0.000 1.425 16 G CA -0.818 44.264 45.100 -0.029 0.000 0.788 16 G HN 0.552 nan 8.290 nan 0.000 0.490 17 I N 0.699 121.240 120.570 -0.047 0.000 2.533 17 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 17 I C -0.927 175.116 176.117 -0.122 0.000 1.056 17 I CA -0.851 60.409 61.300 -0.067 0.000 1.057 17 I CB 2.098 40.054 38.000 -0.074 0.000 1.240 17 I HN 0.163 nan 8.210 nan 0.000 0.423 18 I N 4.961 125.452 120.570 -0.132 0.000 2.498 18 I HA 0.363 4.532 4.170 -0.000 0.000 0.290 18 I C -0.584 175.277 176.117 -0.427 0.000 1.032 18 I CA -0.679 60.455 61.300 -0.277 0.000 1.073 18 I CB 1.827 39.736 38.000 -0.152 0.000 1.251 18 I HN 0.583 nan 8.210 nan 0.000 0.426 19 N N 5.386 123.592 118.700 -0.824 0.000 2.417 19 N HA 0.678 5.418 4.740 -0.000 0.000 0.300 19 N C -1.352 173.560 175.510 -0.998 0.000 1.102 19 N CA -0.340 52.143 53.050 -0.946 0.000 0.886 19 N CB 1.624 39.072 38.487 -1.733 0.000 1.203 19 N HN 0.232 nan 8.380 nan 0.000 0.496 20 F N 0.200 119.956 119.950 -0.324 0.000 2.540 20 F HA 0.447 4.974 4.527 -0.000 0.000 0.317 20 F C 0.074 175.964 175.800 0.150 0.000 1.104 20 F CA -0.744 57.249 58.000 -0.010 0.000 0.913 20 F CB 1.977 40.981 39.000 0.007 0.000 1.170 20 F HN 0.367 nan 8.300 nan 0.000 0.450 21 E N 2.307 122.803 120.200 0.494 0.000 2.308 21 E HA 0.353 4.702 4.350 -0.000 0.000 0.275 21 E C -1.812 174.944 176.600 0.261 0.000 0.890 21 E CA -0.702 55.923 56.400 0.375 0.000 0.754 21 E CB 2.077 32.042 29.700 0.440 0.000 1.207 21 E HN 0.718 nan 8.360 nan 0.000 0.426 22 Q N 3.100 123.009 119.800 0.182 0.000 2.337 22 Q HA 0.209 4.549 4.340 -0.000 0.000 0.260 22 Q C -0.239 175.816 176.000 0.092 0.000 0.982 22 Q CA -0.404 55.477 55.803 0.131 0.000 0.734 22 Q CB 1.321 30.132 28.738 0.122 0.000 1.272 22 Q HN 0.394 nan 8.270 nan 0.000 0.461 23 K N 1.499 121.943 120.400 0.074 0.000 2.097 23 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 23 K C 0.254 176.879 176.600 0.043 0.000 1.050 23 K CA 1.214 57.533 56.287 0.053 0.000 0.938 23 K CB 0.078 32.600 32.500 0.037 0.000 0.718 23 K HN 0.586 nan 8.250 nan 0.000 0.442 24 E N -1.052 119.173 120.200 0.042 0.000 2.340 24 E HA 0.243 4.593 4.350 -0.000 0.000 0.273 24 E C 0.529 177.150 176.600 0.035 0.000 0.891 24 E CA 0.046 56.466 56.400 0.032 0.000 0.757 24 E CB 1.944 31.659 29.700 0.025 0.000 1.231 24 E HN 0.202 nan 8.360 nan 0.000 0.439 25 S N 0.951 116.668 115.700 0.028 0.000 2.469 25 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 25 S C 0.936 175.549 174.600 0.021 0.000 0.998 25 S CA 1.019 59.234 58.200 0.026 0.000 0.957 25 S CB -0.264 62.947 63.200 0.018 0.000 0.764 25 S HN 0.561 nan 8.310 nan 0.000 0.514 26 N N 1.474 120.184 118.700 0.018 0.000 2.280 26 N HA 0.180 4.920 4.740 -0.000 0.000 0.192 26 N C 0.617 176.140 175.510 0.023 0.000 1.109 26 N CA 0.322 53.380 53.050 0.012 0.000 0.855 26 N CB -0.004 38.486 38.487 0.005 0.000 0.974 26 N HN 0.427 nan 8.380 nan 0.000 0.482 27 G N 1.088 109.908 108.800 0.034 0.000 2.511 27 G HA2 0.541 4.501 3.960 -0.000 0.000 0.316 27 G HA3 0.541 4.501 3.960 -0.000 0.000 0.316 27 G C -2.848 172.087 174.900 0.059 0.000 1.210 27 G CA -1.271 43.854 45.100 0.041 0.000 0.969 27 G HN 0.009 nan 8.290 nan 0.000 0.492 28 P HA 0.299 nan 4.420 nan 0.000 0.272 28 P C -0.538 176.827 177.300 0.108 0.000 1.230 28 P CA -0.438 62.711 63.100 0.082 0.000 0.788 28 P CB 1.122 32.862 31.700 0.068 0.000 0.949 29 V N 2.564 122.565 119.914 0.144 0.000 2.398 29 V HA 0.257 4.376 4.120 -0.000 0.000 0.286 29 V C 0.429 176.650 176.094 0.212 0.000 1.026 29 V CA -0.477 61.943 62.300 0.201 0.000 0.868 29 V CB 1.001 32.976 31.823 0.254 0.000 0.982 29 V HN 0.419 nan 8.190 nan 0.000 0.443 30 K N 3.233 123.774 120.400 0.235 0.000 2.205 30 K HA 0.653 4.973 4.320 -0.000 0.000 0.279 30 K C -1.002 175.830 176.600 0.386 0.000 1.027 30 K CA -0.334 56.100 56.287 0.246 0.000 0.932 30 K CB 1.692 34.275 32.500 0.138 0.000 1.032 30 K HN 0.478 nan 8.250 nan 0.000 0.466 31 V N 4.161 124.249 119.914 0.289 0.000 2.483 31 V HA 0.552 4.671 4.120 -0.000 0.000 0.297 31 V C -1.234 174.985 176.094 0.208 0.000 1.027 31 V CA -0.750 61.584 62.300 0.057 0.000 0.855 31 V CB 0.551 32.374 31.823 -0.000 0.000 0.995 31 V HN 0.941 nan 8.190 nan 0.000 0.424 32 W N 3.685 124.860 121.300 -0.209 0.000 3.363 32 W HA 0.900 5.560 4.660 -0.000 0.000 0.306 32 W C -0.277 176.166 176.519 -0.126 0.000 1.253 32 W CA -0.059 57.205 57.345 -0.135 0.000 1.195 32 W CB 1.187 30.595 29.460 -0.086 0.000 1.366 32 W HN 0.988 nan 8.180 nan 0.000 0.551 33 G N 0.545 109.305 108.800 -0.067 0.000 2.344 33 G HA2 0.446 4.405 3.960 -0.000 0.000 0.282 33 G HA3 0.446 4.405 3.960 -0.000 0.000 0.282 33 G C -1.781 173.083 174.900 -0.061 0.000 1.281 33 G CA -0.314 44.695 45.100 -0.150 0.000 0.877 33 G HN 1.006 nan 8.290 nan 0.000 0.494 34 S N -0.823 114.835 115.700 -0.070 0.000 2.538 34 S HA 0.783 5.253 4.470 -0.000 0.000 0.288 34 S C -0.853 173.710 174.600 -0.062 0.000 1.108 34 S CA -0.655 57.514 58.200 -0.053 0.000 0.971 34 S CB 0.837 64.020 63.200 -0.028 0.000 1.041 34 S HN 0.628 nan 8.310 nan 0.000 0.483 35 I N 3.779 124.306 120.570 -0.072 0.000 2.436 35 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 35 I C -0.526 175.549 176.117 -0.070 0.000 1.010 35 I CA -0.808 60.451 61.300 -0.069 0.000 1.098 35 I CB 2.067 40.016 38.000 -0.086 0.000 1.266 35 I HN 0.421 nan 8.210 nan 0.000 0.434 36 K N 2.538 122.904 120.400 -0.058 0.000 2.211 36 K HA 0.776 5.095 4.320 -0.000 0.000 0.237 36 K C 0.685 177.249 176.600 -0.060 0.000 1.002 36 K CA -0.056 56.200 56.287 -0.052 0.000 0.885 36 K CB 1.415 33.893 32.500 -0.036 0.000 1.136 36 K HN 0.767 nan 8.250 nan 0.000 0.448 37 G N -0.025 108.744 108.800 -0.051 0.000 2.159 37 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 37 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 37 G C -0.243 174.616 174.900 -0.067 0.000 0.977 37 G CA 0.041 45.112 45.100 -0.048 0.000 0.652 37 G HN 0.266 nan 8.290 nan 0.000 0.531 38 L N 1.291 122.453 121.223 -0.102 0.000 2.439 38 L HA 0.588 4.928 4.340 -0.000 0.000 0.259 38 L C 1.584 178.439 176.870 -0.025 0.000 1.129 38 L CA -0.257 54.484 54.840 -0.165 0.000 0.803 38 L CB 0.902 42.746 42.059 -0.358 0.000 1.161 38 L HN 0.344 nan 8.230 nan 0.000 0.462 39 T N -2.001 112.601 114.554 0.079 0.000 2.898 39 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 39 T C -0.029 174.808 174.700 0.229 0.000 1.049 39 T CA -0.788 61.407 62.100 0.157 0.000 1.095 39 T CB 0.977 69.954 68.868 0.181 0.000 0.976 39 T HN 0.613 nan 8.240 nan 0.000 0.539 40 E N 0.677 120.948 120.200 0.119 0.000 2.414 40 E HA 0.424 4.774 4.350 -0.000 0.000 0.263 40 E C 0.739 177.386 176.600 0.079 0.000 1.000 40 E CA 0.684 57.138 56.400 0.089 0.000 0.914 40 E CB -0.400 29.327 29.700 0.044 0.000 0.948 40 E HN 1.108 nan 8.360 nan 0.000 0.444 41 G N 2.615 111.454 108.800 0.065 0.000 2.318 41 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.367 41 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.367 41 G C -0.991 173.878 174.900 -0.052 0.000 1.260 41 G CA -0.618 44.474 45.100 -0.013 0.000 1.055 41 G HN 0.543 nan 8.290 nan 0.000 0.484 42 L N 1.419 122.550 121.223 -0.153 0.000 2.371 42 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 42 L C 0.072 176.710 176.870 -0.386 0.000 1.124 42 L CA -0.560 54.193 54.840 -0.146 0.000 0.816 42 L CB 0.940 42.951 42.059 -0.080 0.000 1.129 42 L HN 0.543 nan 8.230 nan 0.000 0.448 43 H N 1.707 120.795 119.070 0.031 0.000 2.782 43 H HA 0.221 4.777 4.556 -0.000 0.000 0.347 43 H C -0.008 175.373 175.328 0.089 0.000 1.038 43 H CA -0.632 55.456 56.048 0.067 0.000 1.255 43 H CB 2.020 31.813 29.762 0.052 0.000 1.623 43 H HN 0.759 nan 8.280 nan 0.000 0.525 44 G N 1.518 110.441 108.800 0.204 0.000 2.491 44 G HA2 0.209 4.169 3.960 -0.000 0.000 0.238 44 G HA3 0.209 4.169 3.960 -0.000 0.000 0.238 44 G C -0.992 173.943 174.900 0.057 0.000 1.277 44 G CA 0.139 45.286 45.100 0.080 0.000 0.851 44 G HN 0.388 nan 8.290 nan 0.000 0.573 45 F N 1.987 121.660 119.950 -0.460 0.000 2.730 45 F HA 0.489 5.016 4.527 -0.000 0.000 0.335 45 F C -0.536 175.114 175.800 -0.250 0.000 1.212 45 F CA -0.895 56.965 58.000 -0.232 0.000 1.016 45 F CB 1.078 40.048 39.000 -0.050 0.000 1.290 45 F HN 0.644 nan 8.300 nan 0.000 0.495 46 H N 2.781 121.821 119.070 -0.050 0.000 2.980 46 H HA 0.671 5.227 4.556 -0.000 0.000 0.367 46 H C -1.319 173.955 175.328 -0.089 0.000 1.206 46 H CA -1.454 54.525 56.048 -0.115 0.000 1.126 46 H CB 2.226 31.852 29.762 -0.226 0.000 1.838 46 H HN 0.228 nan 8.280 nan 0.000 0.552 47 V N 2.746 122.688 119.914 0.048 0.000 2.385 47 V HA 0.116 4.236 4.120 -0.000 0.000 0.269 47 V C 0.128 176.275 176.094 0.088 0.000 1.043 47 V CA -0.353 61.980 62.300 0.055 0.000 0.906 47 V CB 0.167 32.006 31.823 0.027 0.000 0.995 47 V HN 0.699 nan 8.190 nan 0.000 0.467 48 H N 2.707 121.787 119.070 0.018 0.000 2.496 48 H HA 0.239 4.795 4.556 -0.000 0.000 0.342 48 H C 0.836 176.113 175.328 -0.086 0.000 1.170 48 H CA -0.429 55.649 56.048 0.049 0.000 1.274 48 H CB 2.352 32.172 29.762 0.098 0.000 1.538 48 H HN 0.737 nan 8.280 nan 0.000 0.542 49 E N 1.875 122.022 120.200 -0.089 0.000 2.077 49 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 49 E C -0.479 175.783 176.600 -0.563 0.000 0.989 49 E CA 1.024 57.172 56.400 -0.421 0.000 0.800 49 E CB 0.287 29.509 29.700 -0.796 0.000 0.746 49 E HN 0.244 nan 8.360 nan 0.000 0.452 50 F N -0.624 119.338 119.950 0.019 0.000 2.458 50 F HA 0.407 4.933 4.527 -0.000 0.000 0.336 50 F C 0.937 176.716 175.800 -0.035 0.000 1.114 50 F CA -0.814 57.174 58.000 -0.020 0.000 0.987 50 F CB 1.836 40.837 39.000 0.002 0.000 1.130 50 F HN -0.138 nan 8.300 nan 0.000 0.458 51 G N 1.412 110.285 108.800 0.122 0.000 3.471 51 G HA2 0.069 4.029 3.960 -0.000 0.000 0.254 51 G HA3 0.069 4.029 3.960 -0.000 0.000 0.254 51 G C -0.687 174.243 174.900 0.050 0.000 1.199 51 G CA -0.083 45.040 45.100 0.038 0.000 1.683 51 G HN 0.495 nan 8.290 nan 0.000 0.625 52 D N 0.133 120.583 120.400 0.083 0.000 2.440 52 D HA 0.120 4.760 4.640 -0.000 0.000 0.239 52 D C 0.080 176.393 176.300 0.022 0.000 1.084 52 D CA -0.578 53.445 54.000 0.038 0.000 0.843 52 D CB 0.645 41.460 40.800 0.026 0.000 1.097 52 D HN 0.197 nan 8.370 nan 0.000 0.531 53 N N 2.485 121.186 118.700 0.001 0.000 2.234 53 N HA -0.047 4.693 4.740 -0.000 0.000 0.227 53 N C 1.044 176.547 175.510 -0.012 0.000 1.151 53 N CA 0.071 53.117 53.050 -0.008 0.000 0.865 53 N CB 0.573 39.052 38.487 -0.014 0.000 1.066 53 N HN 0.423 nan 8.380 nan 0.000 0.515 54 T N -2.387 112.159 114.554 -0.015 0.000 2.833 54 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 54 T C 1.235 175.926 174.700 -0.016 0.000 1.054 54 T CA 0.993 63.082 62.100 -0.018 0.000 1.135 54 T CB -0.061 68.792 68.868 -0.025 0.000 0.869 54 T HN 0.166 nan 8.240 nan 0.000 0.466 55 A N 0.683 123.495 122.820 -0.013 0.000 2.911 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.304 55 A C 1.209 178.787 177.584 -0.010 0.000 1.144 55 A CA 0.011 52.042 52.037 -0.011 0.000 0.988 55 A CB -0.855 18.140 19.000 -0.008 0.000 1.141 55 A HN 1.166 nan 8.150 nan 0.000 0.552 56 G N -0.823 107.969 108.800 -0.014 0.000 2.569 56 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.259 56 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.259 56 G C 0.991 175.876 174.900 -0.025 0.000 1.263 56 G CA -0.055 45.033 45.100 -0.020 0.000 0.928 56 G HN 0.822 nan 8.290 nan 0.000 0.572 57 c N 0.155 118.731 118.600 -0.041 0.000 2.437 57 c HA 0.114 4.684 4.570 -0.000 0.000 0.283 57 c C 3.125 177.184 174.090 -0.053 0.000 1.424 57 c CA 1.746 58.033 56.329 -0.070 0.000 1.782 57 c CB -1.601 40.842 42.510 -0.113 0.000 1.833 57 c HN 0.844 nan 8.230 nan 0.000 0.532 58 T N 1.660 116.202 114.554 -0.020 0.000 2.759 58 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 58 T C 1.860 176.581 174.700 0.035 0.000 1.042 58 T CA 2.038 64.144 62.100 0.010 0.000 1.140 58 T CB -0.318 68.558 68.868 0.013 0.000 0.864 58 T HN 0.780 nan 8.240 nan 0.000 0.455 59 S N 1.196 116.913 115.700 0.027 0.000 2.607 59 S HA 0.312 4.782 4.470 -0.000 0.000 0.224 59 S C 2.069 176.739 174.600 0.116 0.000 0.969 59 S CA 0.374 58.602 58.200 0.047 0.000 0.927 59 S CB -0.260 62.945 63.200 0.008 0.000 0.772 59 S HN 0.478 nan 8.310 nan 0.000 0.533 60 A N 1.442 124.332 122.820 0.115 0.000 2.209 60 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 60 A C 1.594 179.378 177.584 0.333 0.000 1.158 60 A CA 0.634 52.782 52.037 0.186 0.000 0.742 60 A CB -1.284 17.746 19.000 0.050 0.000 0.790 60 A HN 1.353 nan 8.150 nan 0.000 0.472 61 G N -0.757 108.237 108.800 0.324 0.000 2.645 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 61 G C -2.383 172.712 174.900 0.326 0.000 1.331 61 G CA -0.153 45.160 45.100 0.356 0.000 0.890 61 G HN 0.509 nan 8.290 nan 0.000 0.572 62 P HA 0.313 nan 4.420 nan 0.000 0.306 62 P C -0.174 177.030 177.300 -0.159 0.000 1.309 62 P CA -0.517 62.575 63.100 -0.013 0.000 0.759 62 P CB 0.403 32.034 31.700 -0.115 0.000 1.314 63 H N -1.330 117.448 119.070 -0.488 0.000 2.815 63 H HA 0.074 4.630 4.556 -0.000 0.000 0.350 63 H C 0.002 175.117 175.328 -0.355 0.000 1.080 63 H CA -0.668 55.047 56.048 -0.554 0.000 1.433 63 H CB -0.005 29.434 29.762 -0.539 0.000 1.432 63 H HN 0.261 nan 8.280 nan 0.000 0.592 64 F N 3.425 123.228 119.950 -0.244 0.000 2.557 64 F HA -0.030 4.497 4.527 -0.000 0.000 0.384 64 F C 0.155 175.821 175.800 -0.224 0.000 1.057 64 F CA -0.359 57.496 58.000 -0.240 0.000 1.169 64 F CB -0.164 38.722 39.000 -0.190 0.000 1.070 64 F HN 0.496 nan 8.300 nan 0.000 0.554 65 N N 7.843 126.241 118.700 -0.504 0.000 2.673 65 N HA 0.287 5.027 4.740 -0.000 0.000 0.265 65 N C -2.223 173.035 175.510 -0.420 0.000 1.709 65 N CA -1.286 51.488 53.050 -0.460 0.000 0.792 65 N CB 0.583 38.855 38.487 -0.359 0.000 1.286 65 N HN 0.275 nan 8.380 nan 0.000 0.506 66 P HA -0.007 nan 4.420 nan 0.000 0.230 66 P C 0.734 177.917 177.300 -0.194 0.000 1.158 66 P CA 0.577 63.475 63.100 -0.336 0.000 0.769 66 P CB 0.598 32.073 31.700 -0.374 0.000 0.807 67 L N -0.775 120.322 121.223 -0.211 0.000 2.607 67 L HA 0.146 4.486 4.340 -0.000 0.000 0.228 67 L C 0.422 177.256 176.870 -0.060 0.000 1.123 67 L CA -0.013 54.769 54.840 -0.096 0.000 0.890 67 L CB -0.523 41.491 42.059 -0.075 0.000 1.103 67 L HN -0.146 nan 8.230 nan 0.000 0.468 68 S N 0.516 116.176 115.700 -0.066 0.000 3.682 68 S HA -0.164 4.306 4.470 -0.000 0.000 0.354 68 S C 0.436 175.042 174.600 0.011 0.000 1.034 68 S CA 0.642 58.827 58.200 -0.025 0.000 1.084 68 S CB -1.382 61.806 63.200 -0.020 0.000 0.903 68 S HN 0.471 nan 8.310 nan 0.000 0.470 69 R N 0.432 120.959 120.500 0.045 0.000 2.700 69 R HA 0.544 4.884 4.340 -0.000 0.000 0.253 69 R C 0.254 176.598 176.300 0.072 0.000 1.091 69 R CA -0.908 55.212 56.100 0.034 0.000 1.104 69 R CB 0.454 30.743 30.300 -0.019 0.000 1.202 69 R HN 0.004 nan 8.270 nan 0.000 0.532 70 K N 0.909 121.274 120.400 -0.059 0.000 2.090 70 K HA 0.170 4.490 4.320 -0.000 0.000 0.249 70 K C -0.073 176.231 176.600 -0.493 0.000 0.995 70 K CA -0.591 55.625 56.287 -0.119 0.000 0.914 70 K CB 0.436 32.895 32.500 -0.069 0.000 1.057 70 K HN 0.494 nan 8.250 nan 0.000 0.462 71 H N -0.853 117.815 119.070 -0.671 0.000 2.790 71 H HA 0.383 4.939 4.556 -0.000 0.000 0.358 71 H C 0.256 175.386 175.328 -0.330 0.000 1.103 71 H CA 1.271 56.876 56.048 -0.738 0.000 1.426 71 H CB 0.509 30.103 29.762 -0.279 0.000 1.424 71 H HN 0.689 nan 8.280 nan 0.000 0.599 72 G N 1.495 109.766 108.800 -0.881 0.000 2.682 72 G HA2 0.482 4.442 3.960 -0.000 0.000 0.303 72 G HA3 0.482 4.442 3.960 -0.000 0.000 0.303 72 G C -0.464 174.153 174.900 -0.471 0.000 1.341 72 G CA -0.482 44.329 45.100 -0.482 0.000 0.784 72 G HN 0.885 nan 8.290 nan 0.000 0.497 73 G N -0.888 107.790 108.800 -0.203 0.000 2.528 73 G HA2 0.553 4.513 3.960 -0.000 0.000 0.289 73 G HA3 0.553 4.513 3.960 -0.000 0.000 0.289 73 G C -1.132 173.721 174.900 -0.079 0.000 1.192 73 G CA -0.957 44.082 45.100 -0.101 0.000 0.921 73 G HN 0.332 nan 8.290 nan 0.000 0.512 74 P HA -0.024 nan 4.420 nan 0.000 0.222 74 P C 1.094 178.393 177.300 -0.000 0.000 1.147 74 P CA 1.099 64.202 63.100 0.004 0.000 0.790 74 P CB 0.276 32.007 31.700 0.052 0.000 0.780 75 K N -0.849 119.548 120.400 -0.005 0.000 2.459 75 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 75 K C 0.348 176.938 176.600 -0.017 0.000 1.030 75 K CA 0.164 56.449 56.287 -0.003 0.000 1.026 75 K CB -0.099 32.402 32.500 0.001 0.000 0.809 75 K HN 0.188 nan 8.250 nan 0.000 0.504 76 D N 1.412 121.789 120.400 -0.038 0.000 2.302 76 D HA -0.040 4.600 4.640 -0.000 0.000 0.248 76 D C 0.971 177.242 176.300 -0.048 0.000 1.094 76 D CA 0.035 54.006 54.000 -0.049 0.000 0.897 76 D CB 1.378 42.132 40.800 -0.077 0.000 1.200 76 D HN -0.012 nan 8.370 nan 0.000 0.429 77 E N 1.345 121.522 120.200 -0.038 0.000 2.072 77 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 77 E C -0.018 176.553 176.600 -0.050 0.000 0.985 77 E CA 0.838 57.218 56.400 -0.033 0.000 0.801 77 E CB 0.272 29.958 29.700 -0.024 0.000 0.750 77 E HN 0.361 nan 8.360 nan 0.000 0.452 78 E N 1.053 121.213 120.200 -0.066 0.000 1.893 78 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 78 E C -0.787 175.724 176.600 -0.149 0.000 1.129 78 E CA -0.217 56.130 56.400 -0.089 0.000 0.904 78 E CB -0.068 29.585 29.700 -0.078 0.000 1.077 78 E HN 0.169 nan 8.360 nan 0.000 0.407 79 R N 1.854 122.257 120.500 -0.162 0.000 2.710 79 R HA 0.470 4.810 4.340 -0.000 0.000 0.270 79 R C -0.794 175.397 176.300 -0.181 0.000 1.021 79 R CA -0.953 55.000 56.100 -0.244 0.000 0.889 79 R CB 0.751 30.941 30.300 -0.184 0.000 1.243 79 R HN 0.331 nan 8.270 nan 0.000 0.464 80 H N -0.158 118.831 119.070 -0.135 0.000 2.615 80 H HA 0.085 4.641 4.556 -0.000 0.000 0.363 80 H C 1.076 176.284 175.328 -0.199 0.000 1.148 80 H CA -0.646 55.311 56.048 -0.151 0.000 1.401 80 H CB 1.601 31.327 29.762 -0.060 0.000 1.461 80 H HN 0.265 nan 8.280 nan 0.000 0.588 81 V N 2.351 122.140 119.914 -0.207 0.000 2.469 81 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 81 V C 2.242 178.304 176.094 -0.054 0.000 1.064 81 V CA 2.323 64.462 62.300 -0.268 0.000 1.066 81 V CB -0.660 30.763 31.823 -0.666 0.000 0.667 81 V HN 1.066 nan 8.190 nan 0.000 0.461 82 G N -0.837 107.960 108.800 -0.006 0.000 2.848 82 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G C 0.209 175.111 174.900 0.002 0.000 1.152 82 G CA -0.077 45.052 45.100 0.048 0.000 0.789 82 G HN 0.445 nan 8.290 nan 0.000 0.531 83 D N 0.929 121.332 120.400 0.006 0.000 2.470 83 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 83 D C 1.270 177.628 176.300 0.097 0.000 1.196 83 D CA -0.029 53.984 54.000 0.021 0.000 0.979 83 D CB 0.896 41.618 40.800 -0.130 0.000 1.059 83 D HN 0.146 nan 8.370 nan 0.000 0.515 84 L N 0.991 122.328 121.223 0.191 0.000 2.611 84 L HA 0.198 4.538 4.340 -0.000 0.000 0.229 84 L C 1.590 178.611 176.870 0.251 0.000 1.137 84 L CA -0.147 54.823 54.840 0.217 0.000 0.901 84 L CB -0.460 41.757 42.059 0.264 0.000 1.098 84 L HN 0.496 nan 8.230 nan 0.000 0.456 85 G N 0.731 109.677 108.800 0.243 0.000 2.498 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G C -0.228 174.793 174.900 0.203 0.000 1.170 85 G CA -0.414 44.806 45.100 0.199 0.000 0.944 85 G HN 0.279 nan 8.290 nan 0.000 0.567 86 N N -0.005 118.777 118.700 0.136 0.000 2.362 86 N HA 0.672 5.412 4.740 -0.000 0.000 0.299 86 N C 0.114 175.635 175.510 0.018 0.000 1.170 86 N CA 0.287 53.394 53.050 0.095 0.000 0.825 86 N CB 2.105 40.629 38.487 0.061 0.000 1.299 86 N HN 1.289 nan 8.380 nan 0.000 0.502 87 V N -1.843 118.048 119.914 -0.040 0.000 3.019 87 V HA 0.740 4.860 4.120 -0.000 0.000 0.317 87 V C -0.040 176.041 176.094 -0.023 0.000 1.094 87 V CA -0.515 61.697 62.300 -0.147 0.000 1.000 87 V CB 1.718 33.291 31.823 -0.416 0.000 1.060 87 V HN 0.539 nan 8.190 nan 0.000 0.443 88 T N 2.395 116.931 114.554 -0.030 0.000 2.809 88 T HA 0.771 5.121 4.350 -0.000 0.000 0.284 88 T C -0.052 174.664 174.700 0.027 0.000 0.992 88 T CA 0.097 62.210 62.100 0.021 0.000 0.957 88 T CB 1.208 70.075 68.868 -0.002 0.000 0.942 88 T HN 1.322 nan 8.240 nan 0.000 0.439 89 A N 3.347 126.222 122.820 0.092 0.000 2.310 89 A HA 0.655 4.974 4.320 -0.000 0.000 0.299 89 A C 0.324 177.931 177.584 0.039 0.000 1.147 89 A CA -0.847 51.220 52.037 0.051 0.000 0.818 89 A CB 0.300 19.340 19.000 0.067 0.000 1.096 89 A HN 0.868 nan 8.150 nan 0.000 0.495 90 D N 1.036 121.444 120.400 0.014 0.000 2.447 90 D HA 0.187 4.827 4.640 -0.000 0.000 0.265 90 D C 0.954 177.263 176.300 0.016 0.000 1.250 90 D CA -0.121 53.886 54.000 0.011 0.000 1.046 90 D CB 0.338 41.139 40.800 0.002 0.000 1.095 90 D HN 0.445 nan 8.370 nan 0.000 0.555 91 K N -0.933 119.474 120.400 0.011 0.000 2.147 91 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 91 K C 0.800 177.407 176.600 0.010 0.000 1.049 91 K CA 1.400 57.694 56.287 0.013 0.000 0.936 91 K CB -0.320 32.186 32.500 0.009 0.000 0.722 91 K HN 0.220 nan 8.250 nan 0.000 0.446 92 D N 0.352 120.755 120.400 0.005 0.000 2.378 92 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 92 D C 0.931 177.230 176.300 -0.001 0.000 1.012 92 D CA 1.168 55.169 54.000 0.001 0.000 0.905 92 D CB 0.259 41.057 40.800 -0.002 0.000 0.895 92 D HN 0.553 nan 8.370 nan 0.000 0.532 93 G N 0.146 108.948 108.800 0.002 0.000 2.132 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 93 G C 0.197 175.080 174.900 -0.027 0.000 0.989 93 G CA 0.106 45.203 45.100 -0.006 0.000 0.676 93 G HN 0.283 nan 8.290 nan 0.000 0.522 94 V N 0.789 120.689 119.914 -0.022 0.000 2.398 94 V HA 0.771 4.891 4.120 -0.000 0.000 0.286 94 V C 0.590 176.662 176.094 -0.037 0.000 1.026 94 V CA -0.157 62.123 62.300 -0.033 0.000 0.868 94 V CB 1.645 33.454 31.823 -0.023 0.000 0.982 94 V HN 1.116 nan 8.190 nan 0.000 0.443 95 A N 3.622 126.405 122.820 -0.061 0.000 2.253 95 A HA 0.529 4.849 4.320 -0.000 0.000 0.316 95 A C -0.240 177.296 177.584 -0.079 0.000 1.327 95 A CA -0.556 51.437 52.037 -0.074 0.000 0.917 95 A CB 0.127 19.058 19.000 -0.116 0.000 1.162 95 A HN 0.764 nan 8.150 nan 0.000 0.535 96 D N 3.118 123.485 120.400 -0.056 0.000 2.468 96 D HA 0.242 4.882 4.640 -0.000 0.000 0.218 96 D C -0.017 176.252 176.300 -0.052 0.000 1.155 96 D CA 0.259 54.236 54.000 -0.037 0.000 0.924 96 D CB 1.145 41.939 40.800 -0.011 0.000 1.029 96 D HN 0.227 nan 8.370 nan 0.000 0.515 97 V N 1.716 121.577 119.914 -0.088 0.000 2.572 97 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 97 V C 0.731 176.823 176.094 -0.004 0.000 1.039 97 V CA 0.182 62.403 62.300 -0.132 0.000 1.055 97 V CB 1.338 32.996 31.823 -0.275 0.000 0.969 97 V HN 0.423 nan 8.190 nan 0.000 0.482 98 S N 5.799 121.497 115.700 -0.003 0.000 2.680 98 S HA 0.664 5.134 4.470 -0.000 0.000 0.262 98 S C -1.124 173.502 174.600 0.043 0.000 1.138 98 S CA -0.462 57.776 58.200 0.063 0.000 1.072 98 S CB 0.282 63.504 63.200 0.036 0.000 1.097 98 S HN 0.553 nan 8.310 nan 0.000 0.468 99 I N 2.916 123.536 120.570 0.084 0.000 2.828 99 I HA 0.537 4.707 4.170 -0.000 0.000 0.302 99 I C -0.466 175.715 176.117 0.108 0.000 1.101 99 I CA -0.641 60.713 61.300 0.090 0.000 1.031 99 I CB 2.345 40.423 38.000 0.131 0.000 1.231 99 I HN 0.565 nan 8.210 nan 0.000 0.427 100 E N 3.510 123.764 120.200 0.091 0.000 2.210 100 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 100 E C -1.915 174.746 176.600 0.102 0.000 0.883 100 E CA -0.534 55.923 56.400 0.095 0.000 0.761 100 E CB 2.208 31.943 29.700 0.058 0.000 1.156 100 E HN 0.560 nan 8.360 nan 0.000 0.412 101 D N 1.418 121.892 120.400 0.123 0.000 2.819 101 D HA 0.298 4.938 4.640 -0.000 0.000 0.232 101 D C -0.661 175.708 176.300 0.115 0.000 1.160 101 D CA -0.422 53.650 54.000 0.120 0.000 0.858 101 D CB 2.006 42.893 40.800 0.146 0.000 1.610 101 D HN 0.210 nan 8.370 nan 0.000 0.481 102 S N 1.183 116.940 115.700 0.095 0.000 2.539 102 S HA 0.113 4.583 4.470 -0.000 0.000 0.221 102 S C 1.180 175.844 174.600 0.107 0.000 0.987 102 S CA -0.250 58.003 58.200 0.089 0.000 0.929 102 S CB 0.613 63.851 63.200 0.063 0.000 0.832 102 S HN 0.391 nan 8.310 nan 0.000 0.492 103 V N 2.003 121.993 119.914 0.127 0.000 2.672 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.242 103 V C 1.013 177.254 176.094 0.245 0.000 1.059 103 V CA 0.376 62.782 62.300 0.177 0.000 1.081 103 V CB -0.270 31.615 31.823 0.103 0.000 0.752 103 V HN 0.536 nan 8.190 nan 0.000 0.472 104 I N -1.028 119.651 120.570 0.182 0.000 3.060 104 I HA 0.478 4.648 4.170 -0.000 0.000 0.285 104 I C 0.164 176.398 176.117 0.196 0.000 1.190 104 I CA 0.559 61.980 61.300 0.201 0.000 1.363 104 I CB 0.702 38.812 38.000 0.183 0.000 1.396 104 I HN 0.122 nan 8.210 nan 0.000 0.607 105 S N 2.370 118.177 115.700 0.178 0.000 2.596 105 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 105 S C -0.132 174.509 174.600 0.067 0.000 1.155 105 S CA -0.877 57.399 58.200 0.126 0.000 0.827 105 S CB 1.563 64.835 63.200 0.120 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.467 106 L N 2.333 123.584 121.223 0.047 0.000 2.667 106 L HA 0.360 4.700 4.340 -0.000 0.000 0.232 106 L C 0.424 177.297 176.870 0.004 0.000 1.138 106 L CA 0.011 54.851 54.840 0.000 0.000 0.921 106 L CB 0.063 42.133 42.059 0.018 0.000 1.180 106 L HN 0.691 nan 8.230 nan 0.000 0.487 107 S N -1.742 113.973 115.700 0.025 0.000 2.625 107 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 107 S C -0.071 174.550 174.600 0.035 0.000 1.161 107 S CA -0.102 58.110 58.200 0.021 0.000 0.820 107 S CB 2.151 65.361 63.200 0.018 0.000 1.137 107 S HN 0.310 nan 8.310 nan 0.000 0.470 108 G N 1.436 110.253 108.800 0.029 0.000 2.642 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 108 G C -0.105 174.837 174.900 0.071 0.000 1.338 108 G CA 0.505 45.623 45.100 0.031 0.000 0.883 108 G HN 0.809 nan 8.290 nan 0.000 0.570 109 D N -0.247 120.192 120.400 0.065 0.000 2.218 109 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 109 D C 1.674 178.192 176.300 0.362 0.000 0.976 109 D CA 1.564 55.654 54.000 0.149 0.000 0.853 109 D CB -0.167 40.678 40.800 0.076 0.000 0.939 109 D HN 0.621 nan 8.370 nan 0.000 0.481 110 H N -1.235 117.914 119.070 0.132 0.000 2.487 110 H HA 0.222 4.778 4.556 -0.000 0.000 0.290 110 H C 0.123 175.614 175.328 0.272 0.000 1.081 110 H CA -0.829 55.356 56.048 0.228 0.000 1.116 110 H CB 0.406 30.237 29.762 0.114 0.000 1.560 110 H HN 0.023 nan 8.280 nan 0.000 0.548 111 C N 2.470 121.922 119.300 0.253 0.000 2.633 111 C HA 0.028 4.488 4.460 -0.000 0.000 0.415 111 C C 2.024 176.954 174.990 -0.100 0.000 1.393 111 C CA -0.133 58.925 59.018 0.067 0.000 1.700 111 C CB -1.319 26.431 27.740 0.016 0.000 2.541 111 C HN 0.705 nan 8.230 nan 0.000 0.603 112 I N 5.028 125.497 120.570 -0.169 0.000 3.956 112 I HA 0.332 4.502 4.170 -0.000 0.000 0.333 112 I C 0.274 176.180 176.117 -0.352 0.000 1.302 112 I CA -0.245 60.847 61.300 -0.346 0.000 1.122 112 I CB -0.408 37.425 38.000 -0.277 0.000 1.013 112 I HN 0.346 nan 8.210 nan 0.000 0.405 113 I N 3.652 124.062 120.570 -0.266 0.000 2.683 113 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 113 I C 1.586 177.583 176.117 -0.199 0.000 1.175 113 I CA 1.294 62.456 61.300 -0.229 0.000 1.429 113 I CB -0.142 37.767 38.000 -0.152 0.000 1.371 113 I HN 0.603 nan 8.210 nan 0.000 0.569 114 G N 6.108 114.805 108.800 -0.172 0.000 2.179 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 114 G C 0.648 175.463 174.900 -0.142 0.000 0.977 114 G CA -0.054 44.970 45.100 -0.127 0.000 0.641 114 G HN 0.595 nan 8.290 nan 0.000 0.533 115 R N -0.527 119.843 120.500 -0.217 0.000 2.602 115 R HA 0.687 5.027 4.340 -0.000 0.000 0.237 115 R C -0.400 175.817 176.300 -0.138 0.000 1.219 115 R CA -0.247 55.722 56.100 -0.217 0.000 1.121 115 R CB 0.536 30.592 30.300 -0.406 0.000 1.408 115 R HN 0.115 nan 8.270 nan 0.000 0.559 116 T N 1.550 116.056 114.554 -0.080 0.000 2.797 116 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 116 T C -0.934 173.754 174.700 -0.020 0.000 0.991 116 T CA -0.594 61.483 62.100 -0.038 0.000 0.979 116 T CB 1.113 69.978 68.868 -0.005 0.000 0.943 116 T HN 0.137 nan 8.240 nan 0.000 0.444 117 L N 5.193 126.393 121.223 -0.038 0.000 2.312 117 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 117 L C -0.929 175.894 176.870 -0.078 0.000 1.070 117 L CA -0.132 54.672 54.840 -0.060 0.000 0.805 117 L CB 0.891 42.938 42.059 -0.021 0.000 1.174 117 L HN 0.417 nan 8.230 nan 0.000 0.434 118 V N 5.654 125.513 119.914 -0.091 0.000 2.588 118 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 118 V C -0.600 175.441 176.094 -0.087 0.000 1.042 118 V CA -0.793 61.421 62.300 -0.143 0.000 0.877 118 V CB 1.939 33.580 31.823 -0.304 0.000 0.996 118 V HN 0.564 nan 8.190 nan 0.000 0.425 119 V N 4.956 124.841 119.914 -0.047 0.000 2.435 119 V HA 0.576 4.695 4.120 -0.000 0.000 0.290 119 V C -0.380 175.680 176.094 -0.056 0.000 1.030 119 V CA -0.171 62.177 62.300 0.080 0.000 0.881 119 V CB 1.334 33.245 31.823 0.147 0.000 0.983 119 V HN 0.897 nan 8.190 nan 0.000 0.445 120 H N 3.424 122.575 119.070 0.136 0.000 2.615 120 H HA 0.324 4.880 4.556 -0.000 0.000 0.346 120 H C 0.646 176.115 175.328 0.235 0.000 1.200 120 H CA -0.025 56.117 56.048 0.157 0.000 1.264 120 H CB 2.038 31.904 29.762 0.174 0.000 1.699 120 H HN 0.836 nan 8.280 nan 0.000 0.567 121 E N 0.898 121.307 120.200 0.348 0.000 2.077 121 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 121 E C -0.349 176.411 176.600 0.265 0.000 0.989 121 E CA 1.198 57.766 56.400 0.281 0.000 0.800 121 E CB 0.365 30.177 29.700 0.187 0.000 0.746 121 E HN 0.439 nan 8.360 nan 0.000 0.452 122 K N -0.905 119.601 120.400 0.177 0.000 2.261 122 K HA 0.606 4.926 4.320 -0.000 0.000 0.242 122 K C -0.855 175.740 176.600 -0.008 0.000 1.083 122 K CA -0.665 55.631 56.287 0.015 0.000 0.880 122 K CB 1.170 33.685 32.500 0.024 0.000 1.353 122 K HN 0.003 nan 8.250 nan 0.000 0.486 123 A N 1.186 123.972 122.820 -0.058 0.000 2.462 123 A HA 0.038 4.358 4.320 -0.000 0.000 0.243 123 A C -0.291 177.319 177.584 0.043 0.000 1.076 123 A CA 0.024 52.050 52.037 -0.019 0.000 0.773 123 A CB -0.032 18.950 19.000 -0.030 0.000 1.010 123 A HN 0.660 nan 8.150 nan 0.000 0.493 124 D N 1.290 121.748 120.400 0.096 0.000 2.343 124 D HA 0.124 4.764 4.640 -0.000 0.000 0.255 124 D C 0.236 176.618 176.300 0.137 0.000 1.187 124 D CA -0.139 53.964 54.000 0.171 0.000 0.875 124 D CB 0.946 41.940 40.800 0.322 0.000 1.136 124 D HN 0.524 nan 8.370 nan 0.000 0.469 125 D N 3.793 124.263 120.400 0.117 0.000 2.328 125 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 125 D C 1.203 177.567 176.300 0.106 0.000 1.066 125 D CA -0.154 53.898 54.000 0.085 0.000 0.861 125 D CB -0.543 40.287 40.800 0.051 0.000 0.912 125 D HN 0.559 nan 8.370 nan 0.000 0.521 126 L N -1.239 120.090 121.223 0.176 0.000 4.232 126 L HA -0.235 4.104 4.340 -0.000 0.000 0.415 126 L C 1.297 178.221 176.870 0.089 0.000 1.168 126 L CA 0.274 55.182 54.840 0.113 0.000 0.966 126 L CB -2.154 39.931 42.059 0.044 0.000 2.052 126 L HN 0.450 nan 8.230 nan 0.000 0.887 127 G N -0.468 108.443 108.800 0.186 0.000 2.157 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 127 G C 0.485 175.415 174.900 0.050 0.000 0.979 127 G CA 0.493 45.663 45.100 0.118 0.000 0.650 127 G HN 0.504 nan 8.290 nan 0.000 0.529 128 K N 0.211 120.639 120.400 0.045 0.000 2.576 128 K HA 0.392 4.712 4.320 -0.000 0.000 0.209 128 K C 1.830 178.442 176.600 0.019 0.000 1.049 128 K CA 0.273 56.574 56.287 0.024 0.000 1.140 128 K CB 0.815 33.325 32.500 0.018 0.000 0.871 128 K HN 0.258 nan 8.250 nan 0.000 0.479 129 G N 0.285 109.097 108.800 0.020 0.000 3.042 129 G HA2 0.128 4.088 3.960 -0.000 0.000 0.212 129 G HA3 0.128 4.088 3.960 -0.000 0.000 0.212 129 G C 0.920 175.823 174.900 0.006 0.000 1.166 129 G CA 0.225 45.332 45.100 0.012 0.000 0.767 129 G HN 0.375 nan 8.290 nan 0.000 0.546 130 G N 0.225 109.028 108.800 0.005 0.000 2.160 130 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 130 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 130 G C 0.051 174.951 174.900 -0.000 0.000 1.008 130 G CA 0.538 45.639 45.100 0.002 0.000 0.724 130 G HN 1.176 nan 8.290 nan 0.000 0.514 131 N N -1.936 116.763 118.700 -0.002 0.000 2.853 131 N HA 0.427 5.167 4.740 -0.000 0.000 0.258 131 N C 0.506 176.010 175.510 -0.009 0.000 1.444 131 N CA -0.308 52.738 53.050 -0.005 0.000 0.837 131 N CB 0.411 38.894 38.487 -0.006 0.000 1.489 131 N HN 0.034 nan 8.380 nan 0.000 0.529 132 E N -0.512 119.681 120.200 -0.011 0.000 2.110 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 132 E C 0.843 177.427 176.600 -0.027 0.000 0.988 132 E CA 1.209 57.600 56.400 -0.014 0.000 0.804 132 E CB 0.094 29.787 29.700 -0.012 0.000 0.745 132 E HN 0.632 nan 8.360 nan 0.000 0.458 133 E N 0.302 120.483 120.200 -0.032 0.000 2.118 133 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 133 E C 1.934 178.485 176.600 -0.081 0.000 0.992 133 E CA 1.363 57.730 56.400 -0.055 0.000 0.804 133 E CB -0.430 29.244 29.700 -0.043 0.000 0.741 133 E HN 0.127 nan 8.360 nan 0.000 0.458 134 S N -0.962 114.709 115.700 -0.049 0.000 2.370 134 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 134 S C 1.955 176.541 174.600 -0.024 0.000 1.033 134 S CA 2.090 60.269 58.200 -0.036 0.000 1.011 134 S CB -0.755 62.446 63.200 0.003 0.000 0.852 134 S HN 0.613 nan 8.310 nan 0.000 0.457 135 T N -1.759 112.788 114.554 -0.012 0.000 3.160 135 T HA 0.211 4.560 4.350 -0.000 0.000 0.257 135 T C 1.319 176.032 174.700 0.021 0.000 1.147 135 T CA 0.441 62.552 62.100 0.018 0.000 1.064 135 T CB -0.059 68.812 68.868 0.006 0.000 0.949 135 T HN 0.407 nan 8.240 nan 0.000 0.526 136 K N 0.587 120.945 120.400 -0.071 0.000 2.312 136 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 136 K C 1.994 178.364 176.600 -0.384 0.000 1.121 136 K CA 1.092 57.315 56.287 -0.108 0.000 0.923 136 K CB 0.532 32.956 32.500 -0.125 0.000 1.162 136 K HN 0.447 nan 8.250 nan 0.000 0.478 137 T N -3.234 111.011 114.554 -0.516 0.000 3.058 137 T HA 0.225 4.575 4.350 -0.000 0.000 0.278 137 T C 1.168 175.476 174.700 -0.655 0.000 0.974 137 T CA 0.401 62.111 62.100 -0.650 0.000 0.893 137 T CB 1.035 69.703 68.868 -0.334 0.000 1.138 137 T HN 0.313 nan 8.240 nan 0.000 0.529 138 G N 2.712 111.116 108.800 -0.660 0.000 2.168 138 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 138 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 138 G C 0.435 175.290 174.900 -0.074 0.000 0.997 138 G CA 0.175 45.145 45.100 -0.216 0.000 0.708 138 G HN 0.646 nan 8.290 nan 0.000 0.520 139 N N -2.230 116.406 118.700 -0.106 0.000 2.725 139 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 139 N C 1.409 176.902 175.510 -0.028 0.000 1.103 139 N CA 1.497 54.518 53.050 -0.048 0.000 0.707 139 N CB -1.327 37.148 38.487 -0.019 0.000 1.043 139 N HN 1.547 nan 8.380 nan 0.000 0.553 140 A N -0.140 122.638 122.820 -0.070 0.000 2.235 140 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 140 A C 1.601 179.207 177.584 0.038 0.000 1.172 140 A CA 1.650 53.653 52.037 -0.056 0.000 0.786 140 A CB -0.245 18.621 19.000 -0.224 0.000 0.804 140 A HN 1.149 nan 8.150 nan 0.000 0.479 141 G N -0.293 108.540 108.800 0.054 0.000 2.562 141 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.250 141 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.250 141 G C 0.445 175.520 174.900 0.291 0.000 1.269 141 G CA 0.457 45.641 45.100 0.140 0.000 0.919 141 G HN 1.795 nan 8.290 nan 0.000 0.574 142 S N -0.188 115.646 115.700 0.222 0.000 2.589 142 S HA 0.507 4.977 4.470 -0.000 0.000 0.265 142 S C 0.489 175.195 174.600 0.178 0.000 1.342 142 S CA 0.495 58.807 58.200 0.185 0.000 1.005 142 S CB 0.873 64.132 63.200 0.099 0.000 0.909 142 S HN 0.807 nan 8.310 nan 0.000 0.555 143 R N 1.665 122.173 120.500 0.014 0.000 2.230 143 R HA 0.332 4.672 4.340 -0.000 0.000 0.337 143 R C 0.547 176.781 176.300 -0.109 0.000 1.063 143 R CA -0.290 55.691 56.100 -0.199 0.000 0.935 143 R CB 0.330 30.501 30.300 -0.215 0.000 1.121 143 R HN 0.652 nan 8.270 nan 0.000 0.486 144 L N 1.352 122.520 121.223 -0.092 0.000 2.179 144 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 144 L C 0.871 177.704 176.870 -0.062 0.000 1.096 144 L CA 0.692 55.503 54.840 -0.048 0.000 0.779 144 L CB 0.006 42.047 42.059 -0.029 0.000 0.922 144 L HN 0.590 nan 8.230 nan 0.000 0.443 145 A N -1.160 121.610 122.820 -0.083 0.000 2.612 145 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 145 A C -1.137 176.399 177.584 -0.081 0.000 1.075 145 A CA -0.529 51.469 52.037 -0.066 0.000 0.680 145 A CB 1.294 20.267 19.000 -0.044 0.000 1.279 145 A HN 0.236 nan 8.150 nan 0.000 0.411 146 c N -0.967 117.594 118.600 -0.065 0.000 3.321 146 c HA 1.061 5.630 4.570 -0.000 0.000 0.329 146 c C 0.102 174.168 174.090 -0.040 0.000 1.394 146 c CA -0.047 56.241 56.329 -0.068 0.000 1.291 146 c CB 1.213 43.660 42.510 -0.106 0.000 1.606 146 c HN 2.474 nan 8.230 nan 0.000 0.463 147 G N -0.245 108.536 108.800 -0.032 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 -1.660 173.224 174.900 -0.026 0.000 1.445 147 G CA -0.487 44.600 45.100 -0.021 0.000 0.814 147 G HN 1.283 nan 8.290 nan 0.000 0.495 148 V N 0.996 120.892 119.914 -0.029 0.000 2.583 148 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 148 V C 0.549 176.607 176.094 -0.060 0.000 1.051 148 V CA -0.332 61.940 62.300 -0.046 0.000 1.010 148 V CB 1.310 33.109 31.823 -0.040 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.230 124.733 120.570 -0.112 0.000 2.436 149 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 149 I C 0.972 177.001 176.117 -0.147 0.000 1.083 149 I CA 0.623 61.820 61.300 -0.171 0.000 1.372 149 I CB 0.579 38.355 38.000 -0.373 0.000 1.408 149 I HN 0.752 nan 8.210 nan 0.000 0.516 150 G N 6.483 115.227 108.800 -0.093 0.000 2.454 150 G HA2 0.664 4.624 3.960 -0.000 0.000 0.329 150 G HA3 0.664 4.624 3.960 -0.000 0.000 0.329 150 G C -0.451 174.415 174.900 -0.057 0.000 1.177 150 G CA -0.827 44.233 45.100 -0.067 0.000 0.951 150 G HN 0.464 nan 8.290 nan 0.000 0.485 151 I N 1.137 121.680 120.570 -0.045 0.000 2.618 151 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 151 I C 0.904 177.018 176.117 -0.006 0.000 1.146 151 I CA 0.218 61.503 61.300 -0.026 0.000 1.425 151 I CB 1.054 39.041 38.000 -0.021 0.000 1.383 151 I HN 0.498 nan 8.210 nan 0.000 0.562 152 A N 6.327 129.154 122.820 0.011 0.000 2.354 152 A HA 0.489 4.808 4.320 -0.000 0.000 0.321 152 A C -0.359 177.242 177.584 0.028 0.000 1.125 152 A CA -0.590 51.459 52.037 0.020 0.000 0.799 152 A CB 1.397 20.415 19.000 0.030 0.000 1.293 152 A HN 0.720 nan 8.150 nan 0.000 0.452 153 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 0.031 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481