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 1spd_1_B 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 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 T N -0.472 114.111 114.554 0.048 0.000 2.904 2 T HA 0.718 5.068 4.350 -0.001 0.000 0.290 2 T C -0.228 174.513 174.700 0.068 0.000 1.018 2 T CA -0.210 61.918 62.100 0.048 0.000 1.075 2 T CB 1.645 70.536 68.868 0.039 0.000 0.986 2 T HN 0.413 nan 8.240 nan 0.000 0.523 3 K N -0.208 120.234 120.400 0.070 0.000 2.568 3 K HA 0.712 5.031 4.320 -0.001 0.000 0.273 3 K C -1.467 175.179 176.600 0.077 0.000 0.951 3 K CA -0.983 55.358 56.287 0.090 0.000 0.854 3 K CB 2.608 35.154 32.500 0.078 0.000 1.424 3 K HN 0.893 nan 8.250 nan 0.000 0.427 4 A N 0.990 123.881 122.820 0.117 0.000 2.612 4 A HA 0.803 5.122 4.320 -0.001 0.000 0.293 4 A C -1.809 175.842 177.584 0.111 0.000 1.075 4 A CA -0.637 51.457 52.037 0.094 0.000 0.680 4 A CB 1.882 20.913 19.000 0.051 0.000 1.279 4 A HN 0.324 nan 8.150 nan 0.000 0.411 5 V N -0.613 119.338 119.914 0.063 0.000 3.130 5 V HA 0.768 4.887 4.120 -0.001 0.000 0.310 5 V C -1.229 174.897 176.094 0.054 0.000 1.158 5 V CA -0.097 62.227 62.300 0.040 0.000 1.029 5 V CB 2.171 33.982 31.823 -0.021 0.000 1.057 5 V HN 1.706 nan 8.190 nan 0.000 0.436 6 C N 3.695 123.012 119.300 0.028 0.000 2.887 6 C HA 0.541 5.000 4.460 -0.001 0.000 0.379 6 C C -0.879 174.105 174.990 -0.010 0.000 1.064 6 C CA -0.487 58.548 59.018 0.028 0.000 1.282 6 C CB 0.295 28.087 27.740 0.086 0.000 1.749 6 C HN 0.709 nan 8.230 nan 0.000 0.489 7 V N 6.770 126.674 119.914 -0.017 0.000 2.389 7 V HA 0.252 4.371 4.120 -0.001 0.000 0.264 7 V C 0.283 176.366 176.094 -0.019 0.000 1.049 7 V CA 0.023 62.310 62.300 -0.022 0.000 0.932 7 V CB 1.183 32.993 31.823 -0.021 0.000 1.011 7 V HN 0.737 nan 8.190 nan 0.000 0.475 8 L N 8.329 129.542 121.223 -0.018 0.000 2.358 8 L HA 0.405 4.744 4.340 -0.001 0.000 0.274 8 L C 0.111 176.965 176.870 -0.028 0.000 1.136 8 L CA 0.384 55.210 54.840 -0.023 0.000 0.970 8 L CB -0.266 41.789 42.059 -0.007 0.000 1.314 8 L HN 0.369 nan 8.230 nan 0.000 0.427 9 K N 3.260 123.641 120.400 -0.033 0.000 2.182 9 K HA 0.756 5.075 4.320 -0.001 0.000 0.262 9 K C -0.038 176.536 176.600 -0.043 0.000 0.957 9 K CA -0.443 55.824 56.287 -0.033 0.000 0.842 9 K CB 1.958 34.441 32.500 -0.028 0.000 1.099 9 K HN 0.646 nan 8.250 nan 0.000 0.438 10 G N 0.434 109.208 108.800 -0.044 0.000 2.730 10 G HA2 0.255 4.214 3.960 -0.001 0.000 0.289 10 G HA3 0.255 4.214 3.960 -0.001 0.000 0.289 10 G C -0.543 174.334 174.900 -0.038 0.000 1.341 10 G CA -0.601 44.469 45.100 -0.049 0.000 0.932 10 G HN 0.611 nan 8.290 nan 0.000 0.481 11 D N -0.469 119.908 120.400 -0.039 0.000 2.559 11 D HA 0.240 4.879 4.640 -0.001 0.000 0.234 11 D C 0.746 177.029 176.300 -0.028 0.000 1.226 11 D CA -0.187 53.795 54.000 -0.030 0.000 0.830 11 D CB 0.763 41.546 40.800 -0.028 0.000 1.028 11 D HN 0.508 nan 8.370 nan 0.000 0.492 12 G N 1.194 109.974 108.800 -0.032 0.000 2.753 12 G HA2 0.479 4.438 3.960 -0.001 0.000 0.285 12 G HA3 0.479 4.438 3.960 -0.001 0.000 0.285 12 G C -2.630 172.254 174.900 -0.026 0.000 1.344 12 G CA -1.418 43.665 45.100 -0.029 0.000 1.050 12 G HN -0.075 nan 8.290 nan 0.000 0.532 13 P HA 0.202 nan 4.420 nan 0.000 0.260 13 P C -0.086 177.200 177.300 -0.024 0.000 1.651 13 P CA 0.054 63.143 63.100 -0.019 0.000 1.139 13 P CB 1.101 32.793 31.700 -0.013 0.000 1.756 14 V N 2.319 122.217 119.914 -0.027 0.000 3.432 14 V HA 0.126 4.245 4.120 -0.001 0.000 0.290 14 V C 0.207 176.286 176.094 -0.024 0.000 1.591 14 V CA 0.024 62.304 62.300 -0.032 0.000 1.069 14 V CB 0.050 31.843 31.823 -0.051 0.000 0.892 14 V HN 0.119 nan 8.190 nan 0.000 0.436 15 Q N 2.104 121.893 119.800 -0.019 0.000 3.042 15 Q HA 0.314 4.653 4.340 -0.001 0.000 0.358 15 Q C 0.404 176.400 176.000 -0.006 0.000 1.064 15 Q CA 1.708 57.503 55.803 -0.014 0.000 1.188 15 Q CB 0.063 28.794 28.738 -0.012 0.000 0.967 15 Q HN 0.731 nan 8.270 nan 0.000 0.414 16 G N 1.981 110.778 108.800 -0.005 0.000 2.533 16 G HA2 0.703 4.662 3.960 -0.001 0.000 0.304 16 G HA3 0.703 4.662 3.960 -0.001 0.000 0.304 16 G C -1.513 173.381 174.900 -0.010 0.000 1.263 16 G CA -0.642 44.459 45.100 0.003 0.000 0.964 16 G HN 0.561 nan 8.290 nan 0.000 0.479 17 I N 0.242 120.799 120.570 -0.022 0.000 2.545 17 I HA 0.829 4.998 4.170 -0.001 0.000 0.292 17 I C -1.183 174.865 176.117 -0.115 0.000 1.040 17 I CA -1.153 60.105 61.300 -0.069 0.000 1.068 17 I CB 1.753 39.712 38.000 -0.069 0.000 1.251 17 I HN 0.475 nan 8.210 nan 0.000 0.424 18 I N 6.745 127.219 120.570 -0.161 0.000 2.715 18 I HA 0.394 4.564 4.170 -0.001 0.000 0.288 18 I C -1.870 174.068 176.117 -0.298 0.000 1.371 18 I CA -0.187 60.980 61.300 -0.222 0.000 1.056 18 I CB 1.441 39.440 38.000 -0.001 0.000 1.339 18 I HN 0.824 nan 8.210 nan 0.000 0.425 19 N N 5.235 123.592 118.700 -0.570 0.000 2.321 19 N HA 0.584 5.323 4.740 -0.001 0.000 0.290 19 N C -1.955 173.302 175.510 -0.423 0.000 1.212 19 N CA -0.490 52.294 53.050 -0.445 0.000 0.767 19 N CB 1.539 39.716 38.487 -0.517 0.000 1.494 19 N HN 0.281 nan 8.380 nan 0.000 0.479 20 F N 1.028 120.934 119.950 -0.073 0.000 2.308 20 F HA 0.391 4.917 4.527 -0.002 0.000 0.370 20 F C 0.096 175.943 175.800 0.078 0.000 1.100 20 F CA -0.569 57.451 58.000 0.032 0.000 1.108 20 F CB 1.127 40.141 39.000 0.025 0.000 1.293 20 F HN 0.427 nan 8.300 nan 0.000 0.478 21 E N 2.486 122.850 120.200 0.273 0.000 2.283 21 E HA 0.531 4.880 4.350 -0.001 0.000 0.271 21 E C -0.615 176.100 176.600 0.191 0.000 1.031 21 E CA -0.561 55.977 56.400 0.231 0.000 0.868 21 E CB 1.177 31.007 29.700 0.217 0.000 1.094 21 E HN 0.432 nan 8.360 nan 0.000 0.401 22 Q N 2.091 121.979 119.800 0.145 0.000 2.913 22 Q HA 0.116 4.455 4.340 -0.001 0.000 0.213 22 Q C -1.577 174.477 176.000 0.089 0.000 0.981 22 Q CA -0.301 55.575 55.803 0.120 0.000 1.133 22 Q CB 0.645 29.463 28.738 0.132 0.000 1.839 22 Q HN 0.549 nan 8.270 nan 0.000 0.540 23 K N 1.210 121.653 120.400 0.072 0.000 1.884 23 K HA 0.351 4.671 4.320 -0.001 0.000 0.250 23 K C -0.659 175.969 176.600 0.046 0.000 1.009 23 K CA -0.632 55.689 56.287 0.056 0.000 0.925 23 K CB 0.480 33.010 32.500 0.051 0.000 1.839 23 K HN 0.619 nan 8.250 nan 0.000 0.735 24 E N 1.251 121.474 120.200 0.037 0.000 1.996 24 E HA -0.248 4.101 4.350 -0.001 0.000 0.187 24 E C 0.104 176.721 176.600 0.028 0.000 1.346 24 E CA 1.212 57.630 56.400 0.029 0.000 0.679 24 E CB -1.701 28.014 29.700 0.026 0.000 1.049 24 E HN 0.713 nan 8.360 nan 0.000 0.315 25 S N -1.070 114.648 115.700 0.029 0.000 2.260 25 S HA -0.381 4.088 4.470 -0.001 0.000 0.224 25 S C 0.561 175.179 174.600 0.029 0.000 1.222 25 S CA 2.123 60.339 58.200 0.027 0.000 1.731 25 S CB -0.626 62.586 63.200 0.020 0.000 2.322 25 S HN 0.585 nan 8.310 nan 0.000 0.619 26 N N 0.045 118.763 118.700 0.029 0.000 2.609 26 N HA 0.363 5.102 4.740 -0.001 0.000 0.251 26 N C -0.584 174.945 175.510 0.032 0.000 1.526 26 N CA 0.674 53.741 53.050 0.029 0.000 0.931 26 N CB 0.446 38.943 38.487 0.016 0.000 1.460 26 N HN 0.468 nan 8.380 nan 0.000 0.526 27 G N 1.209 110.034 108.800 0.041 0.000 2.356 27 G HA2 0.508 4.467 3.960 -0.001 0.000 0.298 27 G HA3 0.508 4.467 3.960 -0.001 0.000 0.298 27 G C -2.378 172.557 174.900 0.058 0.000 1.145 27 G CA -0.955 44.171 45.100 0.045 0.000 0.850 27 G HN 0.094 nan 8.290 nan 0.000 0.487 28 P HA 0.268 nan 4.420 nan 0.000 0.275 28 P C -0.290 177.070 177.300 0.101 0.000 1.270 28 P CA -0.493 62.652 63.100 0.074 0.000 0.791 28 P CB 1.012 32.748 31.700 0.060 0.000 1.089 29 V N -0.621 119.368 119.914 0.125 0.000 2.815 29 V HA 0.424 4.544 4.120 -0.001 0.000 0.314 29 V C -0.353 175.839 176.094 0.164 0.000 1.064 29 V CA -0.869 61.535 62.300 0.173 0.000 0.952 29 V CB 1.578 33.543 31.823 0.238 0.000 1.020 29 V HN 0.391 nan 8.190 nan 0.000 0.439 30 K N 3.269 123.775 120.400 0.177 0.000 2.203 30 K HA 0.774 5.093 4.320 -0.001 0.000 0.251 30 K C -1.354 175.260 176.600 0.025 0.000 0.944 30 K CA -0.679 55.684 56.287 0.126 0.000 0.829 30 K CB 2.172 34.764 32.500 0.153 0.000 1.125 30 K HN 0.665 nan 8.250 nan 0.000 0.430 31 V N -0.334 119.565 119.914 -0.026 0.000 2.638 31 V HA 0.726 4.845 4.120 -0.001 0.000 0.306 31 V C -1.472 174.645 176.094 0.037 0.000 1.052 31 V CA -0.766 61.419 62.300 -0.192 0.000 0.885 31 V CB 1.341 32.991 31.823 -0.289 0.000 0.999 31 V HN 0.898 nan 8.190 nan 0.000 0.424 32 W N 3.231 124.443 121.300 -0.147 0.000 3.211 32 W HA 0.912 5.572 4.660 -0.001 0.000 0.335 32 W C -0.471 176.001 176.519 -0.078 0.000 1.113 32 W CA -0.624 56.664 57.345 -0.095 0.000 1.235 32 W CB 1.222 30.646 29.460 -0.059 0.000 1.365 32 W HN 1.084 nan 8.180 nan 0.000 0.476 33 G N 0.645 109.487 108.800 0.070 0.000 2.815 33 G HA2 0.553 4.512 3.960 -0.001 0.000 0.305 33 G HA3 0.553 4.512 3.960 -0.001 0.000 0.305 33 G C -1.539 173.377 174.900 0.026 0.000 1.277 33 G CA -0.837 44.223 45.100 -0.067 0.000 0.795 33 G HN 0.601 nan 8.290 nan 0.000 0.528 34 S N 0.010 115.712 115.700 0.004 0.000 2.423 34 S HA 0.436 4.905 4.470 -0.001 0.000 0.213 34 S C -0.612 173.998 174.600 0.016 0.000 1.131 34 S CA -0.689 57.523 58.200 0.021 0.000 1.155 34 S CB -0.186 63.034 63.200 0.033 0.000 1.202 34 S HN 0.505 nan 8.310 nan 0.000 0.441 35 I N 3.248 123.829 120.570 0.019 0.000 2.612 35 I HA 0.558 4.727 4.170 -0.001 0.000 0.295 35 I C 0.422 176.550 176.117 0.019 0.000 1.011 35 I CA -0.390 60.932 61.300 0.037 0.000 1.326 35 I CB 1.167 39.204 38.000 0.061 0.000 1.427 35 I HN 0.595 nan 8.210 nan 0.000 0.537 36 K N 0.997 121.403 120.400 0.010 0.000 2.536 36 K HA 0.508 4.827 4.320 -0.001 0.000 0.269 36 K C 0.237 176.831 176.600 -0.009 0.000 0.965 36 K CA -0.168 56.121 56.287 0.004 0.000 0.860 36 K CB 1.984 34.486 32.500 0.003 0.000 1.423 36 K HN 0.778 nan 8.250 nan 0.000 0.438 37 G N 1.661 110.459 108.800 -0.002 0.000 2.269 37 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.277 37 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.277 37 G C -0.049 174.844 174.900 -0.012 0.000 1.008 37 G CA 1.036 46.134 45.100 -0.003 0.000 0.774 37 G HN 0.506 nan 8.290 nan 0.000 0.511 38 L N -0.617 120.596 121.223 -0.016 0.000 2.331 38 L HA 0.688 5.027 4.340 -0.001 0.000 0.278 38 L C 0.654 177.562 176.870 0.064 0.000 1.106 38 L CA -0.500 54.305 54.840 -0.059 0.000 0.824 38 L CB 0.380 42.376 42.059 -0.106 0.000 1.142 38 L HN 0.105 nan 8.230 nan 0.000 0.443 39 T N 1.792 116.424 114.554 0.130 0.000 2.819 39 T HA -0.080 4.269 4.350 -0.001 0.000 0.282 39 T C 0.340 175.228 174.700 0.314 0.000 1.013 39 T CA 0.119 62.378 62.100 0.264 0.000 1.159 39 T CB -0.127 68.913 68.868 0.287 0.000 1.007 39 T HN 0.855 nan 8.240 nan 0.000 0.514 40 E N 1.711 121.986 120.200 0.125 0.000 2.604 40 E HA 0.147 4.496 4.350 -0.001 0.000 0.267 40 E C 1.492 178.070 176.600 -0.037 0.000 0.970 40 E CA 1.058 57.486 56.400 0.046 0.000 0.956 40 E CB -0.326 29.386 29.700 0.020 0.000 0.939 40 E HN 0.881 nan 8.360 nan 0.000 0.465 41 G N 3.740 112.529 108.800 -0.018 0.000 4.026 41 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.309 41 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.309 41 G C -0.210 174.618 174.900 -0.119 0.000 1.411 41 G CA 0.229 45.291 45.100 -0.064 0.000 1.037 41 G HN 0.549 nan 8.290 nan 0.000 0.687 42 L N 1.485 122.554 121.223 -0.256 0.000 2.372 42 L HA 0.549 4.888 4.340 -0.001 0.000 0.273 42 L C -0.525 176.059 176.870 -0.476 0.000 0.989 42 L CA -0.832 53.842 54.840 -0.277 0.000 0.841 42 L CB 1.772 43.739 42.059 -0.153 0.000 1.225 42 L HN 0.506 nan 8.230 nan 0.000 0.414 43 H N 1.356 120.455 119.070 0.048 0.000 2.616 43 H HA 0.418 4.973 4.556 -0.001 0.000 0.353 43 H C 0.121 175.524 175.328 0.124 0.000 1.170 43 H CA -0.550 55.548 56.048 0.083 0.000 1.212 43 H CB 2.341 32.152 29.762 0.081 0.000 1.653 43 H HN 0.669 nan 8.280 nan 0.000 0.537 44 G N 0.632 109.619 108.800 0.311 0.000 2.403 44 G HA2 0.311 4.270 3.960 -0.001 0.000 0.259 44 G HA3 0.311 4.270 3.960 -0.001 0.000 0.259 44 G C -1.151 173.938 174.900 0.314 0.000 1.244 44 G CA -0.080 45.136 45.100 0.192 0.000 0.849 44 G HN 0.392 nan 8.290 nan 0.000 0.532 45 F N 2.956 122.960 119.950 0.091 0.000 2.902 45 F HA 0.395 4.921 4.527 -0.001 0.000 0.368 45 F C 0.050 176.070 175.800 0.366 0.000 1.202 45 F CA -0.723 57.386 58.000 0.182 0.000 1.109 45 F CB 0.795 39.867 39.000 0.121 0.000 1.418 45 F HN 0.609 nan 8.300 nan 0.000 0.527 46 H N 2.642 121.774 119.070 0.104 0.000 2.737 46 H HA 0.794 5.349 4.556 -0.002 0.000 0.358 46 H C -1.151 174.209 175.328 0.053 0.000 1.187 46 H CA -1.596 54.522 56.048 0.117 0.000 1.221 46 H CB 2.611 32.633 29.762 0.434 0.000 1.799 46 H HN 0.137 nan 8.280 nan 0.000 0.568 47 V N 2.587 122.632 119.914 0.219 0.000 2.385 47 V HA 0.092 4.211 4.120 -0.001 0.000 0.277 47 V C -0.545 175.600 176.094 0.085 0.000 1.012 47 V CA -0.651 61.728 62.300 0.133 0.000 0.832 47 V CB 0.539 32.417 31.823 0.092 0.000 1.028 47 V HN 0.716 nan 8.190 nan 0.000 0.436 48 H N 3.060 122.169 119.070 0.065 0.000 2.562 48 H HA 0.240 4.796 4.556 -0.001 0.000 0.314 48 H C 0.966 176.215 175.328 -0.131 0.000 1.079 48 H CA -0.114 55.909 56.048 -0.041 0.000 1.349 48 H CB 2.173 31.895 29.762 -0.067 0.000 1.432 48 H HN 0.767 nan 8.280 nan 0.000 0.479 49 E N 3.414 123.540 120.200 -0.124 0.000 2.110 49 E HA -0.240 4.109 4.350 -0.001 0.000 0.225 49 E C -0.411 175.907 176.600 -0.469 0.000 1.063 49 E CA 1.561 57.697 56.400 -0.440 0.000 0.906 49 E CB 0.036 29.384 29.700 -0.588 0.000 0.795 49 E HN 0.358 nan 8.360 nan 0.000 0.479 50 F N 0.125 120.020 119.950 -0.091 0.000 2.421 50 F HA 0.308 4.835 4.527 -0.001 0.000 0.358 50 F C 1.079 176.827 175.800 -0.087 0.000 1.115 50 F CA -0.029 57.911 58.000 -0.099 0.000 1.160 50 F CB 1.284 40.246 39.000 -0.063 0.000 1.123 50 F HN 0.034 nan 8.300 nan 0.000 0.508 51 G N 2.245 111.071 108.800 0.044 0.000 3.353 51 G HA2 0.027 3.986 3.960 -0.001 0.000 0.247 51 G HA3 0.027 3.986 3.960 -0.001 0.000 0.247 51 G C -0.532 174.378 174.900 0.017 0.000 1.025 51 G CA -0.234 44.865 45.100 -0.002 0.000 1.863 51 G HN 0.550 nan 8.290 nan 0.000 0.635 52 D N -0.062 120.367 120.400 0.047 0.000 2.193 52 D HA 0.257 4.896 4.640 -0.001 0.000 0.244 52 D C 0.405 176.705 176.300 0.001 0.000 1.064 52 D CA -0.546 53.464 54.000 0.016 0.000 0.845 52 D CB 0.672 41.474 40.800 0.005 0.000 1.148 52 D HN 0.104 nan 8.370 nan 0.000 0.464 53 N N 2.038 120.729 118.700 -0.016 0.000 2.471 53 N HA -0.009 4.730 4.740 -0.001 0.000 0.270 53 N C 0.511 176.005 175.510 -0.028 0.000 1.490 53 N CA 0.142 53.176 53.050 -0.025 0.000 0.850 53 N CB 0.745 39.216 38.487 -0.028 0.000 1.411 53 N HN 0.472 nan 8.380 nan 0.000 0.488 54 T N -1.360 113.178 114.554 -0.027 0.000 2.746 54 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 54 T C 1.049 175.732 174.700 -0.028 0.000 1.039 54 T CA 0.766 62.849 62.100 -0.028 0.000 1.142 54 T CB 0.111 68.960 68.868 -0.032 0.000 0.866 54 T HN 0.192 nan 8.240 nan 0.000 0.444 55 A N 1.352 124.155 122.820 -0.030 0.000 2.399 55 A HA 0.738 5.057 4.320 -0.001 0.000 0.327 55 A C 1.304 178.867 177.584 -0.035 0.000 1.367 55 A CA -0.312 51.707 52.037 -0.030 0.000 0.842 55 A CB 0.138 19.121 19.000 -0.029 0.000 1.142 55 A HN 0.478 nan 8.150 nan 0.000 0.495 56 G N 1.248 110.026 108.800 -0.036 0.000 3.933 56 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.298 56 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.298 56 G C 1.492 176.360 174.900 -0.053 0.000 0.858 56 G CA 1.561 46.636 45.100 -0.043 0.000 0.716 56 G HN 0.847 nan 8.290 nan 0.000 1.428 57 c N 0.365 118.924 118.600 -0.068 0.000 2.435 57 c HA 0.044 4.613 4.570 -0.001 0.000 0.279 57 c C 3.286 177.315 174.090 -0.101 0.000 1.321 57 c CA 2.092 58.363 56.329 -0.097 0.000 1.752 57 c CB -1.350 41.087 42.510 -0.122 0.000 1.959 57 c HN 0.852 nan 8.230 nan 0.000 0.500 58 T N -0.493 114.015 114.554 -0.077 0.000 3.098 58 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 58 T C 1.331 176.006 174.700 -0.041 0.000 1.145 58 T CA 1.321 63.381 62.100 -0.066 0.000 1.092 58 T CB -0.442 68.397 68.868 -0.047 0.000 0.908 58 T HN 0.629 nan 8.240 nan 0.000 0.526 59 S N 0.089 115.771 115.700 -0.029 0.000 2.577 59 S HA 0.574 5.043 4.470 -0.001 0.000 0.219 59 S C 1.749 176.380 174.600 0.052 0.000 0.962 59 S CA -0.116 58.083 58.200 -0.001 0.000 0.921 59 S CB -0.044 63.145 63.200 -0.019 0.000 0.789 59 S HN 0.567 nan 8.310 nan 0.000 0.497 60 A N 1.055 123.890 122.820 0.025 0.000 2.251 60 A HA 0.600 4.920 4.320 -0.001 0.000 0.209 60 A C 1.665 179.319 177.584 0.116 0.000 1.187 60 A CA 0.353 52.427 52.037 0.063 0.000 0.823 60 A CB -1.255 17.729 19.000 -0.026 0.000 0.846 60 A HN 1.207 nan 8.150 nan 0.000 0.486 61 G N 0.011 108.887 108.800 0.127 0.000 2.614 61 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.303 61 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.303 61 G C -2.286 172.716 174.900 0.169 0.000 1.270 61 G CA 0.230 45.423 45.100 0.156 0.000 0.988 61 G HN 0.464 nan 8.290 nan 0.000 0.551 62 P HA 0.400 nan 4.420 nan 0.000 0.274 62 P C -0.071 177.083 177.300 -0.244 0.000 1.256 62 P CA -0.255 62.836 63.100 -0.015 0.000 0.795 62 P CB 0.230 31.951 31.700 0.036 0.000 1.038 63 H N -0.830 118.067 119.070 -0.288 0.000 2.745 63 H HA 0.112 4.667 4.556 -0.001 0.000 0.373 63 H C -0.025 175.243 175.328 -0.101 0.000 1.226 63 H CA 0.000 55.755 56.048 -0.488 0.000 1.435 63 H CB -0.142 29.199 29.762 -0.702 0.000 1.461 63 H HN 0.304 nan 8.280 nan 0.000 0.616 64 F N 2.419 122.282 119.950 -0.145 0.000 2.557 64 F HA 0.043 4.570 4.527 -0.001 0.000 0.384 64 F C -0.002 175.752 175.800 -0.078 0.000 1.057 64 F CA -0.427 57.482 58.000 -0.152 0.000 1.169 64 F CB -0.855 38.037 39.000 -0.180 0.000 1.070 64 F HN 0.558 nan 8.300 nan 0.000 0.554 65 N N 7.315 126.072 118.700 0.095 0.000 2.558 65 N HA 0.434 5.173 4.740 -0.001 0.000 0.285 65 N C -2.509 172.873 175.510 -0.213 0.000 1.112 65 N CA -1.438 51.537 53.050 -0.124 0.000 0.857 65 N CB 1.877 40.401 38.487 0.061 0.000 1.376 65 N HN 0.145 nan 8.380 nan 0.000 0.526 66 P HA 0.039 nan 4.420 nan 0.000 0.211 66 P C 1.341 178.589 177.300 -0.087 0.000 1.188 66 P CA 0.117 63.085 63.100 -0.220 0.000 0.904 66 P CB 0.337 31.880 31.700 -0.261 0.000 0.765 67 L N -0.406 120.764 121.223 -0.089 0.000 2.103 67 L HA -0.223 4.116 4.340 -0.001 0.000 0.215 67 L C 0.611 177.455 176.870 -0.042 0.000 1.080 67 L CA 2.102 56.907 54.840 -0.058 0.000 0.764 67 L CB -1.486 40.532 42.059 -0.069 0.000 0.890 67 L HN 0.037 nan 8.230 nan 0.000 0.435 68 S N -1.738 113.938 115.700 -0.040 0.000 3.931 68 S HA -0.124 4.345 4.470 -0.001 0.000 0.318 68 S C 0.496 175.065 174.600 -0.052 0.000 1.098 68 S CA 0.021 58.206 58.200 -0.025 0.000 0.900 68 S CB -1.187 62.010 63.200 -0.005 0.000 0.886 68 S HN 0.333 nan 8.310 nan 0.000 0.513 69 R N 0.984 121.429 120.500 -0.092 0.000 2.747 69 R HA 0.553 4.892 4.340 -0.001 0.000 0.278 69 R C 0.945 177.125 176.300 -0.201 0.000 1.153 69 R CA -0.032 55.986 56.100 -0.136 0.000 1.206 69 R CB 0.271 30.469 30.300 -0.169 0.000 1.161 69 R HN 0.283 nan 8.270 nan 0.000 0.589 70 K N -0.430 119.835 120.400 -0.226 0.000 2.651 70 K HA 0.233 4.552 4.320 -0.001 0.000 0.283 70 K C -0.421 175.885 176.600 -0.490 0.000 1.018 70 K CA -0.560 55.588 56.287 -0.232 0.000 1.127 70 K CB -0.031 32.417 32.500 -0.085 0.000 1.501 70 K HN 0.383 nan 8.250 nan 0.000 0.608 71 H N -0.533 118.354 119.070 -0.306 0.000 2.722 71 H HA 0.312 4.867 4.556 -0.002 0.000 0.328 71 H C 0.007 175.296 175.328 -0.066 0.000 1.067 71 H CA 0.333 56.293 56.048 -0.148 0.000 1.447 71 H CB 0.539 30.425 29.762 0.207 0.000 1.469 71 H HN 0.596 nan 8.280 nan 0.000 0.544 72 G N 2.700 111.295 108.800 -0.341 0.000 2.491 72 G HA2 0.409 4.368 3.960 -0.001 0.000 0.242 72 G HA3 0.409 4.368 3.960 -0.001 0.000 0.242 72 G C 0.087 174.814 174.900 -0.290 0.000 1.266 72 G CA 0.064 44.944 45.100 -0.367 0.000 0.844 72 G HN 0.773 nan 8.290 nan 0.000 0.571 73 G N 1.499 110.221 108.800 -0.129 0.000 2.454 73 G HA2 0.563 4.522 3.960 -0.001 0.000 0.329 73 G HA3 0.563 4.522 3.960 -0.001 0.000 0.329 73 G C -1.582 173.291 174.900 -0.046 0.000 1.177 73 G CA -1.186 43.892 45.100 -0.037 0.000 0.951 73 G HN 0.336 nan 8.290 nan 0.000 0.485 74 P HA -0.169 nan 4.420 nan 0.000 0.216 74 P C 0.907 178.209 177.300 0.002 0.000 1.167 74 P CA 2.060 65.171 63.100 0.018 0.000 0.933 74 P CB 0.137 31.857 31.700 0.032 0.000 0.793 75 K N -1.788 118.612 120.400 0.000 0.000 3.045 75 K HA 0.333 4.652 4.320 -0.001 0.000 0.211 75 K C -0.398 176.195 176.600 -0.012 0.000 1.141 75 K CA -0.473 55.811 56.287 -0.004 0.000 1.036 75 K CB 0.086 32.587 32.500 0.003 0.000 0.851 75 K HN -0.063 nan 8.250 nan 0.000 0.462 76 D N 1.255 121.641 120.400 -0.024 0.000 2.447 76 D HA -0.007 4.632 4.640 -0.001 0.000 0.265 76 D C 0.836 177.118 176.300 -0.030 0.000 1.250 76 D CA -0.318 53.667 54.000 -0.024 0.000 1.046 76 D CB 1.095 41.876 40.800 -0.031 0.000 1.095 76 D HN 0.356 nan 8.370 nan 0.000 0.555 77 E N -0.462 119.720 120.200 -0.029 0.000 2.042 77 E HA -0.073 4.277 4.350 -0.001 0.000 0.189 77 E C 0.093 176.664 176.600 -0.047 0.000 0.974 77 E CA 0.451 56.832 56.400 -0.032 0.000 0.806 77 E CB 0.125 29.809 29.700 -0.027 0.000 0.769 77 E HN 0.386 nan 8.360 nan 0.000 0.451 78 E N 1.832 122.000 120.200 -0.053 0.000 2.261 78 E HA 0.018 4.367 4.350 -0.001 0.000 0.308 78 E C -0.743 175.787 176.600 -0.117 0.000 1.400 78 E CA -0.090 56.263 56.400 -0.078 0.000 1.542 78 E CB 0.106 29.767 29.700 -0.064 0.000 1.369 78 E HN 0.157 nan 8.360 nan 0.000 0.493 79 R N -0.611 119.813 120.500 -0.125 0.000 2.215 79 R HA 0.257 4.597 4.340 -0.001 0.000 0.336 79 R C 0.427 176.623 176.300 -0.173 0.000 0.996 79 R CA -0.413 55.589 56.100 -0.163 0.000 0.847 79 R CB 0.062 30.293 30.300 -0.115 0.000 1.127 79 R HN 0.128 nan 8.270 nan 0.000 0.465 80 H N 1.668 120.601 119.070 -0.228 0.000 1.759 80 H HA -0.374 4.181 4.556 -0.001 0.000 0.158 80 H C 0.675 175.895 175.328 -0.179 0.000 1.168 80 H CA 3.537 59.466 56.048 -0.199 0.000 1.724 80 H CB 0.085 29.655 29.762 -0.319 0.000 2.061 80 H HN 0.435 nan 8.280 nan 0.000 0.875 81 V N -4.582 115.305 119.914 -0.045 0.000 0.434 81 V HA -0.123 3.996 4.120 -0.001 0.000 0.152 81 V C 1.698 177.753 176.094 -0.065 0.000 2.840 81 V CA 0.773 63.012 62.300 -0.101 0.000 3.861 81 V CB -1.237 30.427 31.823 -0.266 0.000 1.109 81 V HN 0.618 nan 8.190 nan 0.000 1.168 82 G N 1.101 109.871 108.800 -0.049 0.000 2.494 82 G HA2 0.074 4.034 3.960 -0.001 0.000 0.216 82 G HA3 0.074 4.034 3.960 -0.001 0.000 0.216 82 G C 0.114 174.883 174.900 -0.218 0.000 1.140 82 G CA 0.960 46.034 45.100 -0.042 0.000 0.801 82 G HN 0.725 nan 8.290 nan 0.000 0.536 83 D N 0.432 120.511 120.400 -0.535 0.000 2.308 83 D HA 0.364 5.003 4.640 -0.001 0.000 0.251 83 D C 0.698 176.899 176.300 -0.164 0.000 1.127 83 D CA -0.385 53.192 54.000 -0.705 0.000 0.876 83 D CB 1.587 41.691 40.800 -1.159 0.000 1.176 83 D HN 0.163 nan 8.370 nan 0.000 0.446 84 L N 0.907 122.182 121.223 0.088 0.000 3.016 84 L HA 0.508 4.847 4.340 -0.001 0.000 0.267 84 L C 1.287 178.271 176.870 0.190 0.000 1.182 84 L CA -0.329 54.602 54.840 0.153 0.000 0.997 84 L CB -0.099 42.111 42.059 0.252 0.000 1.354 84 L HN 0.748 nan 8.230 nan 0.000 0.569 85 G N 1.004 109.936 108.800 0.220 0.000 3.050 85 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.234 85 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.234 85 G C -0.593 174.449 174.900 0.237 0.000 1.521 85 G CA -0.060 45.165 45.100 0.208 0.000 1.090 85 G HN 0.288 nan 8.290 nan 0.000 0.556 86 N N -0.689 118.110 118.700 0.164 0.000 2.610 86 N HA 0.608 5.347 4.740 -0.001 0.000 0.264 86 N C -1.134 174.399 175.510 0.039 0.000 1.348 86 N CA 0.099 53.221 53.050 0.119 0.000 0.819 86 N CB 2.715 41.249 38.487 0.077 0.000 1.521 86 N HN 1.292 nan 8.380 nan 0.000 0.497 87 V N -1.252 118.673 119.914 0.019 0.000 3.049 87 V HA 0.645 4.764 4.120 -0.001 0.000 0.309 87 V C -0.363 175.717 176.094 -0.024 0.000 1.148 87 V CA -0.795 61.457 62.300 -0.080 0.000 0.990 87 V CB 1.187 32.870 31.823 -0.234 0.000 1.039 87 V HN 0.718 nan 8.190 nan 0.000 0.430 88 T N 0.713 115.242 114.554 -0.041 0.000 2.801 88 T HA 0.736 5.085 4.350 -0.001 0.000 0.306 88 T C 0.165 174.868 174.700 0.004 0.000 1.020 88 T CA 0.230 62.319 62.100 -0.018 0.000 0.948 88 T CB 1.018 69.871 68.868 -0.025 0.000 0.962 88 T HN 1.508 nan 8.240 nan 0.000 0.465 89 A N 3.133 125.981 122.820 0.046 0.000 2.922 89 A HA 0.368 4.688 4.320 -0.001 0.000 0.298 89 A C 0.426 178.032 177.584 0.036 0.000 1.588 89 A CA -0.653 51.421 52.037 0.062 0.000 1.288 89 A CB -0.754 18.327 19.000 0.135 0.000 1.130 89 A HN 0.848 nan 8.150 nan 0.000 0.557 90 D N 1.953 122.363 120.400 0.017 0.000 2.752 90 D HA -0.113 4.526 4.640 -0.001 0.000 0.225 90 D C 1.346 177.655 176.300 0.016 0.000 1.104 90 D CA 0.973 54.980 54.000 0.010 0.000 0.832 90 D CB 0.428 41.231 40.800 0.006 0.000 1.161 90 D HN 0.628 nan 8.370 nan 0.000 0.505 91 K N 2.584 122.992 120.400 0.013 0.000 2.582 91 K HA -0.344 3.975 4.320 -0.001 0.000 0.194 91 K C 0.681 177.294 176.600 0.021 0.000 0.771 91 K CA 2.656 58.952 56.287 0.015 0.000 1.030 91 K CB -0.555 31.952 32.500 0.011 0.000 1.289 91 K HN 0.617 nan 8.250 nan 0.000 0.598 92 D N -0.578 119.834 120.400 0.019 0.000 2.319 92 D HA 0.153 4.792 4.640 -0.001 0.000 0.230 92 D C 0.426 176.741 176.300 0.025 0.000 1.094 92 D CA 1.058 55.070 54.000 0.021 0.000 0.856 92 D CB -0.065 40.744 40.800 0.015 0.000 0.915 92 D HN 0.648 nan 8.370 nan 0.000 0.517 93 G N 1.508 110.328 108.800 0.033 0.000 2.326 93 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.286 93 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.286 93 G C 0.319 175.239 174.900 0.032 0.000 1.096 93 G CA 0.380 45.506 45.100 0.044 0.000 1.003 93 G HN 0.367 nan 8.290 nan 0.000 0.503 94 V N -2.226 117.704 119.914 0.026 0.000 2.483 94 V HA 0.965 5.084 4.120 -0.001 0.000 0.295 94 V C 0.292 176.397 176.094 0.017 0.000 1.035 94 V CA -0.472 61.839 62.300 0.019 0.000 0.896 94 V CB 2.031 33.864 31.823 0.017 0.000 0.986 94 V HN 1.904 nan 8.190 nan 0.000 0.447 95 A N 3.616 126.442 122.820 0.010 0.000 2.363 95 A HA 0.659 4.979 4.320 -0.001 0.000 0.296 95 A C -0.579 176.990 177.584 -0.024 0.000 1.237 95 A CA -0.689 51.341 52.037 -0.012 0.000 0.773 95 A CB 0.394 19.375 19.000 -0.031 0.000 1.153 95 A HN 0.900 nan 8.150 nan 0.000 0.473 96 D N 1.962 122.354 120.400 -0.014 0.000 2.304 96 D HA 0.466 5.105 4.640 -0.001 0.000 0.250 96 D C 0.180 176.460 176.300 -0.033 0.000 1.107 96 D CA 0.175 54.179 54.000 0.007 0.000 0.885 96 D CB 1.853 42.666 40.800 0.021 0.000 1.192 96 D HN 0.211 nan 8.370 nan 0.000 0.436 97 V N 0.258 120.162 119.914 -0.017 0.000 3.167 97 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 97 V C -0.438 175.640 176.094 -0.027 0.000 1.207 97 V CA -0.861 61.383 62.300 -0.094 0.000 1.059 97 V CB 2.335 33.997 31.823 -0.268 0.000 1.079 97 V HN 0.661 nan 8.190 nan 0.000 0.446 98 S N 1.164 116.830 115.700 -0.057 0.000 2.584 98 S HA 0.750 5.219 4.470 -0.001 0.000 0.280 98 S C -1.027 173.559 174.600 -0.024 0.000 1.162 98 S CA -0.344 57.854 58.200 -0.004 0.000 0.951 98 S CB 1.442 64.649 63.200 0.012 0.000 1.108 98 S HN 0.619 nan 8.310 nan 0.000 0.464 99 I N 1.722 122.291 120.570 -0.002 0.000 2.865 99 I HA 0.575 4.744 4.170 -0.001 0.000 0.302 99 I C -1.145 174.999 176.117 0.045 0.000 1.140 99 I CA -0.560 60.751 61.300 0.019 0.000 1.021 99 I CB 2.582 40.610 38.000 0.047 0.000 1.233 99 I HN 0.699 nan 8.210 nan 0.000 0.427 100 E N 4.817 125.048 120.200 0.052 0.000 2.361 100 E HA 0.290 4.639 4.350 -0.001 0.000 0.270 100 E C -1.921 174.716 176.600 0.063 0.000 0.911 100 E CA -0.483 55.953 56.400 0.061 0.000 0.818 100 E CB 1.049 30.777 29.700 0.047 0.000 1.332 100 E HN 0.556 nan 8.360 nan 0.000 0.402 101 D N 2.975 123.424 120.400 0.083 0.000 2.859 101 D HA 0.194 4.833 4.640 -0.001 0.000 0.223 101 D C 0.052 176.403 176.300 0.085 0.000 1.218 101 D CA -0.483 53.561 54.000 0.074 0.000 0.850 101 D CB 1.885 42.731 40.800 0.076 0.000 1.656 101 D HN 0.348 nan 8.370 nan 0.000 0.484 102 S N 1.452 117.191 115.700 0.065 0.000 2.404 102 S HA -0.179 4.290 4.470 -0.001 0.000 0.230 102 S C 2.082 176.729 174.600 0.078 0.000 1.046 102 S CA 1.741 59.975 58.200 0.057 0.000 1.135 102 S CB -0.549 62.672 63.200 0.035 0.000 1.056 102 S HN 0.519 nan 8.310 nan 0.000 0.426 103 V N 1.613 121.577 119.914 0.083 0.000 2.469 103 V HA -0.076 4.043 4.120 -0.001 0.000 0.251 103 V C 1.425 177.607 176.094 0.145 0.000 1.064 103 V CA 1.084 63.458 62.300 0.124 0.000 1.066 103 V CB -0.575 31.294 31.823 0.076 0.000 0.667 103 V HN 0.449 nan 8.190 nan 0.000 0.461 104 I N 0.996 121.641 120.570 0.125 0.000 3.184 104 I HA 0.161 4.330 4.170 -0.001 0.000 0.311 104 I C 0.928 177.116 176.117 0.118 0.000 1.243 104 I CA 0.396 61.767 61.300 0.118 0.000 1.393 104 I CB -0.628 37.477 38.000 0.175 0.000 1.471 104 I HN 0.185 nan 8.210 nan 0.000 0.540 105 S N 2.522 118.301 115.700 0.131 0.000 2.573 105 S HA 0.157 4.626 4.470 -0.001 0.000 0.277 105 S C 0.449 175.092 174.600 0.073 0.000 1.346 105 S CA -0.110 58.163 58.200 0.123 0.000 1.034 105 S CB 0.454 63.754 63.200 0.166 0.000 0.879 105 S HN 0.408 nan 8.310 nan 0.000 0.528 106 L N 1.838 123.090 121.223 0.047 0.000 3.059 106 L HA 0.661 5.000 4.340 -0.001 0.000 0.298 106 L C 0.134 177.018 176.870 0.023 0.000 1.304 106 L CA -0.141 54.702 54.840 0.005 0.000 0.855 106 L CB -0.291 41.729 42.059 -0.064 0.000 1.266 106 L HN 0.419 nan 8.230 nan 0.000 0.572 107 S N -0.284 115.447 115.700 0.052 0.000 4.226 107 S HA 0.511 4.980 4.470 -0.001 0.000 0.206 107 S C 0.560 175.191 174.600 0.052 0.000 1.207 107 S CA -0.025 58.199 58.200 0.040 0.000 1.174 107 S CB -0.555 62.665 63.200 0.034 0.000 1.984 107 S HN 0.511 nan 8.310 nan 0.000 0.668 108 G N 2.823 111.649 108.800 0.043 0.000 2.459 108 G HA2 0.314 4.273 3.960 -0.001 0.000 0.290 108 G HA3 0.314 4.273 3.960 -0.001 0.000 0.290 108 G C -0.031 174.895 174.900 0.043 0.000 0.646 108 G CA 1.539 46.660 45.100 0.036 0.000 2.078 108 G HN 0.713 nan 8.290 nan 0.000 0.508 109 D N 0.356 120.791 120.400 0.059 0.000 10.697 109 D HA -0.246 4.394 4.640 -0.001 0.000 0.348 109 D C 0.447 176.846 176.300 0.164 0.000 3.134 109 D CA 0.751 54.798 54.000 0.079 0.000 2.641 109 D CB -1.150 39.675 40.800 0.042 0.000 1.229 109 D HN 0.844 nan 8.370 nan 0.000 0.945 110 H N -1.373 117.728 119.070 0.052 0.000 3.010 110 H HA -0.271 4.285 4.556 -0.001 0.000 0.272 110 H C 0.392 175.808 175.328 0.146 0.000 1.151 110 H CA 1.160 57.261 56.048 0.088 0.000 1.159 110 H CB -1.337 28.430 29.762 0.008 0.000 1.295 110 H HN 0.560 nan 8.280 nan 0.000 0.344 111 C N 1.341 120.727 119.300 0.143 0.000 2.648 111 C HA 0.211 4.670 4.460 -0.001 0.000 0.419 111 C C 2.289 177.276 174.990 -0.006 0.000 1.352 111 C CA 0.365 59.413 59.018 0.050 0.000 1.816 111 C CB -0.920 26.829 27.740 0.015 0.000 2.598 111 C HN 0.515 nan 8.230 nan 0.000 0.598 112 I N 4.218 124.740 120.570 -0.080 0.000 3.875 112 I HA 0.380 4.549 4.170 -0.001 0.000 0.329 112 I C 0.339 176.302 176.117 -0.256 0.000 1.295 112 I CA -0.142 61.039 61.300 -0.198 0.000 1.129 112 I CB -0.433 37.497 38.000 -0.116 0.000 1.008 112 I HN 0.428 nan 8.210 nan 0.000 0.413 113 I N 2.795 123.243 120.570 -0.203 0.000 2.948 113 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 113 I C 1.645 177.664 176.117 -0.164 0.000 1.226 113 I CA 1.566 62.758 61.300 -0.179 0.000 1.413 113 I CB 0.209 38.133 38.000 -0.127 0.000 1.352 113 I HN 0.482 nan 8.210 nan 0.000 0.597 114 G N 3.473 112.191 108.800 -0.135 0.000 2.136 114 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 114 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 114 G C 0.287 175.107 174.900 -0.133 0.000 0.989 114 G CA -0.114 44.919 45.100 -0.111 0.000 0.682 114 G HN 0.607 nan 8.290 nan 0.000 0.522 115 R N -0.692 119.707 120.500 -0.169 0.000 2.919 115 R HA 0.736 5.075 4.340 -0.001 0.000 0.260 115 R C -0.519 175.714 176.300 -0.112 0.000 1.067 115 R CA -0.583 55.409 56.100 -0.179 0.000 1.003 115 R CB 1.178 31.295 30.300 -0.305 0.000 1.192 115 R HN 0.117 nan 8.270 nan 0.000 0.488 116 T N 1.355 115.864 114.554 -0.075 0.000 2.902 116 T HA 0.440 4.790 4.350 -0.001 0.000 0.283 116 T C -0.650 174.055 174.700 0.008 0.000 1.009 116 T CA -0.723 61.358 62.100 -0.031 0.000 1.051 116 T CB 1.181 70.041 68.868 -0.013 0.000 0.999 116 T HN 0.311 nan 8.240 nan 0.000 0.474 117 L N 3.100 124.319 121.223 -0.008 0.000 2.333 117 L HA 0.848 5.187 4.340 -0.001 0.000 0.280 117 L C -1.025 175.802 176.870 -0.072 0.000 1.004 117 L CA -0.797 54.031 54.840 -0.021 0.000 0.820 117 L CB 1.270 43.314 42.059 -0.025 0.000 1.247 117 L HN 0.501 nan 8.230 nan 0.000 0.416 118 V N 5.791 125.680 119.914 -0.042 0.000 2.735 118 V HA 0.505 4.624 4.120 -0.001 0.000 0.310 118 V C -1.234 174.672 176.094 -0.314 0.000 1.061 118 V CA -0.510 61.678 62.300 -0.187 0.000 0.913 118 V CB 2.385 34.038 31.823 -0.284 0.000 1.005 118 V HN 0.524 nan 8.190 nan 0.000 0.428 119 V N 7.497 127.210 119.914 -0.334 0.000 2.348 119 V HA 0.514 4.633 4.120 -0.001 0.000 0.270 119 V C 0.001 175.904 176.094 -0.319 0.000 1.037 119 V CA -0.367 61.820 62.300 -0.189 0.000 0.872 119 V CB 0.635 32.457 31.823 -0.002 0.000 1.002 119 V HN 0.959 nan 8.190 nan 0.000 0.464 120 H N 5.059 124.123 119.070 -0.010 0.000 2.610 120 H HA 0.134 4.689 4.556 -0.001 0.000 0.336 120 H C 1.010 176.353 175.328 0.024 0.000 1.087 120 H CA -0.035 56.008 56.048 -0.008 0.000 1.405 120 H CB 1.501 31.244 29.762 -0.030 0.000 1.460 120 H HN 0.736 nan 8.280 nan 0.000 0.538 121 E N 3.463 123.720 120.200 0.096 0.000 2.147 121 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 121 E C 0.445 177.190 176.600 0.241 0.000 1.005 121 E CA 1.504 57.943 56.400 0.065 0.000 0.810 121 E CB 0.295 30.024 29.700 0.049 0.000 0.736 121 E HN 0.634 nan 8.360 nan 0.000 0.460 122 K N -1.270 119.292 120.400 0.270 0.000 2.307 122 K HA 0.522 4.841 4.320 -0.001 0.000 0.239 122 K C -1.113 175.581 176.600 0.157 0.000 1.083 122 K CA -0.104 56.313 56.287 0.218 0.000 0.913 122 K CB 1.432 34.002 32.500 0.117 0.000 1.322 122 K HN -0.077 nan 8.250 nan 0.000 0.514 123 A N 2.240 125.080 122.820 0.034 0.000 2.410 123 A HA 0.072 4.391 4.320 -0.001 0.000 0.292 123 A C -0.504 177.093 177.584 0.022 0.000 1.232 123 A CA -0.129 51.900 52.037 -0.013 0.000 0.893 123 A CB -0.363 18.609 19.000 -0.046 0.000 1.131 123 A HN 0.663 nan 8.150 nan 0.000 0.530 124 D N 3.315 123.742 120.400 0.045 0.000 2.338 124 D HA 0.027 4.666 4.640 -0.001 0.000 0.255 124 D C -0.409 175.938 176.300 0.078 0.000 1.237 124 D CA -0.165 53.873 54.000 0.064 0.000 0.883 124 D CB 0.791 41.659 40.800 0.113 0.000 1.087 124 D HN 0.566 nan 8.370 nan 0.000 0.485 125 D N 4.515 124.948 120.400 0.054 0.000 2.881 125 D HA 0.010 4.650 4.640 -0.001 0.000 0.240 125 D C 1.577 177.932 176.300 0.091 0.000 1.249 125 D CA -0.462 53.571 54.000 0.055 0.000 0.839 125 D CB -0.467 40.346 40.800 0.022 0.000 1.042 125 D HN 0.580 nan 8.370 nan 0.000 0.475 126 L N -1.001 120.320 121.223 0.163 0.000 5.146 126 L HA -0.403 3.936 4.340 -0.001 0.000 0.452 126 L C 1.899 178.925 176.870 0.261 0.000 1.055 126 L CA 1.041 56.004 54.840 0.204 0.000 0.960 126 L CB -1.644 40.474 42.059 0.099 0.000 1.736 126 L HN 0.512 nan 8.230 nan 0.000 0.812 127 G N -1.224 107.681 108.800 0.176 0.000 2.900 127 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.223 127 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.223 127 G C 0.654 175.599 174.900 0.074 0.000 1.293 127 G CA 0.576 45.756 45.100 0.133 0.000 0.792 127 G HN 0.285 nan 8.290 nan 0.000 0.527 128 K N 1.682 122.125 120.400 0.070 0.000 2.442 128 K HA 0.131 4.450 4.320 -0.001 0.000 0.200 128 K C 1.871 178.488 176.600 0.029 0.000 1.045 128 K CA 0.967 57.276 56.287 0.038 0.000 0.937 128 K CB -0.684 31.833 32.500 0.029 0.000 0.757 128 K HN 0.709 nan 8.250 nan 0.000 0.474 129 G N 0.928 109.748 108.800 0.033 0.000 3.284 129 G HA2 0.221 4.180 3.960 -0.001 0.000 0.251 129 G HA3 0.221 4.180 3.960 -0.001 0.000 0.251 129 G C 0.317 175.228 174.900 0.017 0.000 0.913 129 G CA -0.165 44.947 45.100 0.021 0.000 1.947 129 G HN 0.283 nan 8.290 nan 0.000 0.635 130 G N 1.423 110.233 108.800 0.017 0.000 2.862 130 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.303 130 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.303 130 G C 0.001 174.908 174.900 0.013 0.000 0.335 130 G CA 0.100 45.209 45.100 0.015 0.000 1.186 130 G HN 0.580 nan 8.290 nan 0.000 0.190 131 N N 2.044 120.753 118.700 0.014 0.000 3.270 131 N HA 0.033 4.772 4.740 -0.001 0.000 0.227 131 N C -1.326 174.195 175.510 0.017 0.000 1.071 131 N CA -0.684 52.373 53.050 0.013 0.000 1.073 131 N CB 1.404 39.897 38.487 0.009 0.000 1.633 131 N HN 0.392 nan 8.380 nan 0.000 0.664 132 E N 1.617 121.828 120.200 0.019 0.000 1.775 132 E HA 0.090 4.440 4.350 -0.001 0.000 0.266 132 E C 0.407 177.023 176.600 0.026 0.000 1.191 132 E CA 0.641 57.056 56.400 0.026 0.000 1.048 132 E CB 0.306 30.022 29.700 0.026 0.000 1.081 132 E HN 0.465 nan 8.360 nan 0.000 0.434 133 E N -0.151 120.065 120.200 0.026 0.000 2.324 133 E HA -0.112 4.237 4.350 -0.001 0.000 0.279 133 E C 1.382 177.982 176.600 -0.000 0.000 1.081 133 E CA 1.101 57.512 56.400 0.018 0.000 2.045 133 E CB -0.906 28.802 29.700 0.012 0.000 2.820 133 E HN 0.271 nan 8.360 nan 0.000 1.085 134 S N 0.431 116.123 115.700 -0.014 0.000 2.419 134 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 134 S C 1.723 176.285 174.600 -0.063 0.000 1.019 134 S CA 2.220 60.391 58.200 -0.048 0.000 0.982 134 S CB -0.871 62.316 63.200 -0.021 0.000 0.789 134 S HN 0.392 nan 8.310 nan 0.000 0.490 135 T N -1.265 113.298 114.554 0.014 0.000 3.081 135 T HA 0.249 4.598 4.350 -0.001 0.000 0.255 135 T C 1.541 176.355 174.700 0.190 0.000 1.113 135 T CA 0.173 62.328 62.100 0.092 0.000 1.082 135 T CB 0.010 68.921 68.868 0.070 0.000 0.939 135 T HN 0.224 nan 8.240 nan 0.000 0.506 136 K N 2.347 122.820 120.400 0.122 0.000 1.965 136 K HA -0.046 4.273 4.320 -0.001 0.000 0.214 136 K C 1.119 177.866 176.600 0.245 0.000 1.042 136 K CA 1.770 58.161 56.287 0.174 0.000 0.950 136 K CB -0.516 32.039 32.500 0.092 0.000 0.733 136 K HN 0.496 nan 8.250 nan 0.000 0.441 137 T N -1.588 112.993 114.554 0.045 0.000 3.393 137 T HA 0.343 4.692 4.350 -0.001 0.000 0.255 137 T C 0.362 174.835 174.700 -0.379 0.000 1.008 137 T CA -0.036 62.065 62.100 0.000 0.000 1.053 137 T CB 0.406 69.329 68.868 0.093 0.000 1.120 137 T HN 0.429 nan 8.240 nan 0.000 0.538 138 G N 2.713 110.881 108.800 -1.054 0.000 2.357 138 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.282 138 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.282 138 G C 0.485 175.241 174.900 -0.241 0.000 0.910 138 G CA 0.371 44.997 45.100 -0.790 0.000 1.267 138 G HN 0.837 nan 8.290 nan 0.000 0.476 139 N N -1.253 117.364 118.700 -0.137 0.000 2.532 139 N HA -0.347 4.392 4.740 -0.001 0.000 0.247 139 N C 2.014 177.505 175.510 -0.031 0.000 1.099 139 N CA 0.630 53.645 53.050 -0.057 0.000 0.787 139 N CB -0.227 38.243 38.487 -0.028 0.000 1.046 139 N HN 0.965 nan 8.380 nan 0.000 0.562 140 A N 0.317 123.102 122.820 -0.058 0.000 1.972 140 A HA 0.192 4.511 4.320 -0.001 0.000 0.219 140 A C 1.609 179.228 177.584 0.059 0.000 1.169 140 A CA 1.760 53.782 52.037 -0.026 0.000 0.635 140 A CB -0.530 18.321 19.000 -0.249 0.000 0.810 140 A HN 0.811 nan 8.150 nan 0.000 0.446 141 G N -1.496 107.338 108.800 0.057 0.000 2.584 141 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.229 141 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.229 141 G C 0.222 175.193 174.900 0.119 0.000 1.320 141 G CA -0.153 44.993 45.100 0.078 0.000 0.891 141 G HN 1.273 nan 8.290 nan 0.000 0.573 142 S N -0.363 115.390 115.700 0.088 0.000 2.586 142 S HA 0.337 4.806 4.470 -0.001 0.000 0.256 142 S C 0.685 175.338 174.600 0.089 0.000 1.392 142 S CA 0.675 58.917 58.200 0.071 0.000 0.983 142 S CB 0.320 63.532 63.200 0.019 0.000 0.897 142 S HN 0.749 nan 8.310 nan 0.000 0.566 143 R N 0.975 121.459 120.500 -0.026 0.000 2.275 143 R HA 0.300 4.639 4.340 -0.001 0.000 0.326 143 R C 0.035 176.246 176.300 -0.148 0.000 0.973 143 R CA -0.371 55.613 56.100 -0.193 0.000 0.854 143 R CB 0.374 30.546 30.300 -0.213 0.000 1.156 143 R HN 0.477 nan 8.270 nan 0.000 0.487 144 L N -0.271 120.860 121.223 -0.153 0.000 2.592 144 L HA 0.591 4.930 4.340 -0.001 0.000 0.227 144 L C 0.364 177.170 176.870 -0.107 0.000 1.127 144 L CA -0.110 54.663 54.840 -0.111 0.000 0.884 144 L CB 0.089 42.083 42.059 -0.108 0.000 1.065 144 L HN 0.482 nan 8.230 nan 0.000 0.457 145 A N -0.815 121.928 122.820 -0.128 0.000 2.586 145 A HA 0.643 4.962 4.320 -0.001 0.000 0.298 145 A C -0.698 176.815 177.584 -0.119 0.000 1.013 145 A CA -0.438 51.537 52.037 -0.103 0.000 0.707 145 A CB 0.022 18.976 19.000 -0.077 0.000 1.276 145 A HN 0.365 nan 8.150 nan 0.000 0.414 146 c N -0.328 118.217 118.600 -0.090 0.000 3.285 146 c HA 1.098 5.667 4.570 -0.001 0.000 0.320 146 c C 0.352 174.407 174.090 -0.059 0.000 1.411 146 c CA -0.291 55.986 56.329 -0.087 0.000 1.429 146 c CB 1.240 43.692 42.510 -0.096 0.000 1.812 146 c HN 2.497 nan 8.230 nan 0.000 0.454 147 G N -0.583 108.187 108.800 -0.051 0.000 2.673 147 G HA2 0.638 4.597 3.960 -0.001 0.000 0.292 147 G HA3 0.638 4.597 3.960 -0.001 0.000 0.292 147 G C -1.790 173.093 174.900 -0.029 0.000 1.450 147 G CA -0.483 44.597 45.100 -0.033 0.000 0.837 147 G HN 1.178 nan 8.290 nan 0.000 0.505 148 V N 1.224 121.121 119.914 -0.029 0.000 2.427 148 V HA 0.404 4.523 4.120 -0.001 0.000 0.286 148 V C -0.151 175.920 176.094 -0.039 0.000 1.034 148 V CA -0.953 61.323 62.300 -0.041 0.000 0.893 148 V CB 1.362 33.159 31.823 -0.044 0.000 0.982 148 V HN 0.555 nan 8.190 nan 0.000 0.452 149 I N 4.635 125.161 120.570 -0.074 0.000 2.436 149 I HA 0.573 4.742 4.170 -0.001 0.000 0.289 149 I C 0.911 176.965 176.117 -0.106 0.000 1.083 149 I CA 0.448 61.676 61.300 -0.121 0.000 1.372 149 I CB 0.119 37.933 38.000 -0.309 0.000 1.408 149 I HN 0.807 nan 8.210 nan 0.000 0.516 150 G N 6.443 115.203 108.800 -0.066 0.000 2.949 150 G HA2 0.694 4.653 3.960 -0.001 0.000 0.285 150 G HA3 0.694 4.653 3.960 -0.001 0.000 0.285 150 G C -0.655 174.221 174.900 -0.039 0.000 1.395 150 G CA -0.821 44.246 45.100 -0.055 0.000 0.901 150 G HN 0.460 nan 8.290 nan 0.000 0.519 151 I N 0.053 120.608 120.570 -0.024 0.000 2.416 151 I HA 0.609 4.778 4.170 -0.001 0.000 0.288 151 I C 0.470 176.591 176.117 0.006 0.000 1.051 151 I CA -0.561 60.735 61.300 -0.007 0.000 1.375 151 I CB 0.443 38.443 38.000 -0.001 0.000 1.407 151 I HN 0.542 nan 8.210 nan 0.000 0.516 152 A N 6.260 129.093 122.820 0.020 0.000 2.352 152 A HA 0.578 4.898 4.320 -0.001 0.000 0.299 152 A C 0.274 177.879 177.584 0.036 0.000 1.160 152 A CA -0.566 51.487 52.037 0.027 0.000 0.933 152 A CB 0.766 19.788 19.000 0.036 0.000 1.387 152 A HN 0.789 nan 8.150 nan 0.000 0.487 153 Q N 0.000 119.824 119.800 0.040 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 153 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481