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 3hhq_1_F DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.604 176.600 0.006 0.000 0.988 7 K CA 0.000 56.293 56.287 0.010 0.000 0.838 7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 8 V N 0.963 120.874 119.914 -0.005 0.000 2.760 8 V HA 0.841 4.965 4.120 0.007 0.000 0.309 8 V C -1.729 174.338 176.094 -0.045 0.000 1.077 8 V CA -0.985 61.305 62.300 -0.017 0.000 0.910 8 V CB 1.692 33.510 31.823 -0.008 0.000 1.008 8 V HN 0.640 nan 8.190 nan 0.000 0.424 9 L N 6.575 127.743 121.223 -0.092 0.000 2.280 9 L HA 0.609 4.953 4.340 0.007 0.000 0.287 9 L C -0.193 176.622 176.870 -0.091 0.000 1.023 9 L CA 0.065 54.813 54.840 -0.154 0.000 0.819 9 L CB 1.080 42.916 42.059 -0.372 0.000 1.212 9 L HN 0.659 nan 8.230 nan 0.000 0.420 10 K N 6.501 126.887 120.400 -0.023 0.000 2.227 10 K HA 0.531 4.855 4.320 0.007 0.000 0.280 10 K C -0.927 175.704 176.600 0.051 0.000 1.041 10 K CA -0.474 55.819 56.287 0.011 0.000 0.905 10 K CB 1.315 33.829 32.500 0.023 0.000 1.068 10 K HN 0.494 nan 8.250 nan 0.000 0.470 11 I N 2.924 123.517 120.570 0.038 0.000 2.433 11 I HA 0.200 4.374 4.170 0.007 0.000 0.292 11 I C -0.245 175.900 176.117 0.046 0.000 1.001 11 I CA -0.509 60.833 61.300 0.071 0.000 1.119 11 I CB 1.596 39.624 38.000 0.046 0.000 1.289 11 I HN 0.658 nan 8.210 nan 0.000 0.438 12 Q N 6.583 126.411 119.800 0.047 0.000 2.333 12 Q HA 0.510 4.854 4.340 0.007 0.000 0.265 12 Q C -1.525 174.484 176.000 0.015 0.000 0.989 12 Q CA -0.717 55.095 55.803 0.014 0.000 0.842 12 Q CB 1.716 30.446 28.738 -0.013 0.000 1.262 12 Q HN 0.588 nan 8.270 nan 0.000 0.451 13 L N 5.029 126.258 121.223 0.010 0.000 2.325 13 L HA 0.324 4.668 4.340 0.007 0.000 0.284 13 L C 1.083 177.950 176.870 -0.004 0.000 1.089 13 L CA -0.132 54.713 54.840 0.008 0.000 0.836 13 L CB 0.527 42.589 42.059 0.004 0.000 1.184 13 L HN 0.637 nan 8.230 nan 0.000 0.444 14 R N 1.199 121.695 120.500 -0.007 0.000 2.276 14 R HA 0.069 4.413 4.340 0.007 0.000 0.196 14 R C 0.463 176.756 176.300 -0.012 0.000 0.961 14 R CA 0.387 56.478 56.100 -0.016 0.000 1.024 14 R CB 0.197 30.483 30.300 -0.024 0.000 0.940 14 R HN 0.791 nan 8.270 nan 0.000 0.480 15 S N -2.444 113.252 115.700 -0.006 0.000 2.661 15 S HA 0.480 4.954 4.470 0.007 0.000 0.268 15 S C 0.191 174.787 174.600 -0.007 0.000 1.162 15 S CA -0.450 57.745 58.200 -0.007 0.000 0.817 15 S CB 1.283 64.479 63.200 -0.005 0.000 1.141 15 S HN -0.054 nan 8.310 nan 0.000 0.477 16 A N 0.923 123.738 122.820 -0.009 0.000 2.119 16 A HA 0.210 4.534 4.320 0.007 0.000 0.217 16 A C 1.892 179.467 177.584 -0.014 0.000 1.153 16 A CA 1.458 53.488 52.037 -0.013 0.000 0.692 16 A CB -1.155 17.837 19.000 -0.013 0.000 0.799 16 A HN 0.886 nan 8.150 nan 0.000 0.458 17 S N 0.091 115.786 115.700 -0.009 0.000 2.481 17 S HA 0.275 4.750 4.470 0.007 0.000 0.231 17 S C 1.145 175.743 174.600 -0.003 0.000 0.996 17 S CA 0.403 58.599 58.200 -0.006 0.000 0.942 17 S CB -0.352 62.849 63.200 0.001 0.000 0.768 17 S HN 0.739 nan 8.310 nan 0.000 0.520 18 A N 1.626 124.446 122.820 -0.000 0.000 2.386 18 A HA 0.522 4.846 4.320 0.007 0.000 0.248 18 A C 0.290 177.860 177.584 -0.024 0.000 1.082 18 A CA -0.009 52.035 52.037 0.011 0.000 0.789 18 A CB 0.258 19.270 19.000 0.020 0.000 1.025 18 A HN 0.213 nan 8.150 nan 0.000 0.490 19 T N 1.241 115.781 114.554 -0.024 0.000 2.841 19 T HA 0.449 4.803 4.350 0.007 0.000 0.283 19 T C -0.222 174.449 174.700 -0.048 0.000 1.000 19 T CA -0.441 61.566 62.100 -0.154 0.000 0.977 19 T CB 1.324 69.878 68.868 -0.524 0.000 0.979 19 T HN 0.489 nan 8.240 nan 0.000 0.446 20 V N 5.374 125.255 119.914 -0.056 0.000 2.529 20 V HA 0.147 4.271 4.120 0.007 0.000 0.292 20 V C -1.954 174.208 176.094 0.115 0.000 1.028 20 V CA -1.413 60.904 62.300 0.028 0.000 1.074 20 V CB -0.255 31.578 31.823 0.016 0.000 0.958 20 V HN 0.717 nan 8.190 nan 0.000 0.481 21 P HA 0.154 nan 4.420 nan 0.000 0.267 21 P C -0.137 177.339 177.300 0.293 0.000 1.200 21 P CA 0.223 63.497 63.100 0.291 0.000 0.772 21 P CB 0.297 32.095 31.700 0.163 0.000 0.855 22 T N -0.178 114.581 114.554 0.341 0.000 2.863 22 T HA 0.533 4.887 4.350 0.007 0.000 0.285 22 T C -0.737 174.046 174.700 0.138 0.000 1.009 22 T CA -1.004 61.240 62.100 0.240 0.000 0.989 22 T CB 1.645 70.663 68.868 0.249 0.000 1.004 22 T HN 0.167 nan 8.240 nan 0.000 0.455 23 K N 1.477 121.899 120.400 0.036 0.000 2.535 23 K HA 0.468 4.792 4.320 0.007 0.000 0.253 23 K C 1.204 177.754 176.600 -0.083 0.000 0.953 23 K CA -0.660 55.530 56.287 -0.160 0.000 0.863 23 K CB 1.393 33.615 32.500 -0.463 0.000 1.111 23 K HN 0.900 nan 8.250 nan 0.000 0.431 24 G N 1.996 110.756 108.800 -0.068 0.000 2.666 24 G HA2 -0.182 3.782 3.960 0.007 0.000 0.215 24 G HA3 -0.182 3.782 3.960 0.007 0.000 0.215 24 G C 0.215 175.082 174.900 -0.054 0.000 1.294 24 G CA 0.490 45.565 45.100 -0.041 0.000 0.811 24 G HN 0.618 nan 8.290 nan 0.000 0.594 25 S N 0.125 115.783 115.700 -0.070 0.000 2.632 25 S HA 0.580 5.054 4.470 0.007 0.000 0.271 25 S C 1.212 175.762 174.600 -0.084 0.000 1.260 25 S CA -0.075 58.087 58.200 -0.063 0.000 1.010 25 S CB 1.815 64.981 63.200 -0.056 0.000 0.965 25 S HN 0.642 nan 8.310 nan 0.000 0.534 26 A N 0.967 123.750 122.820 -0.061 0.000 2.119 26 A HA 0.034 4.358 4.320 0.007 0.000 0.217 26 A C 1.993 179.536 177.584 -0.069 0.000 1.153 26 A CA 1.292 53.292 52.037 -0.061 0.000 0.692 26 A CB -1.138 17.842 19.000 -0.034 0.000 0.799 26 A HN 0.921 nan 8.150 nan 0.000 0.458 27 T N -2.549 111.966 114.554 -0.066 0.000 3.037 27 T HA 0.496 4.851 4.350 0.007 0.000 0.252 27 T C 1.043 175.694 174.700 -0.082 0.000 1.073 27 T CA 0.344 62.408 62.100 -0.061 0.000 1.091 27 T CB -0.506 68.337 68.868 -0.043 0.000 0.935 27 T HN 0.615 nan 8.240 nan 0.000 0.488 28 A N 1.338 124.096 122.820 -0.103 0.000 2.587 28 A HA 0.582 4.906 4.320 0.007 0.000 0.233 28 A C 1.912 179.408 177.584 -0.148 0.000 1.049 28 A CA 0.295 52.261 52.037 -0.119 0.000 0.754 28 A CB -0.328 18.588 19.000 -0.140 0.000 0.977 28 A HN 0.598 nan 8.150 nan 0.000 0.509 29 A N 2.653 125.404 122.820 -0.116 0.000 1.902 29 A HA 0.344 4.668 4.320 0.007 0.000 0.217 29 A C 1.352 178.852 177.584 -0.139 0.000 1.181 29 A CA 1.848 53.824 52.037 -0.102 0.000 0.623 29 A CB -0.640 18.321 19.000 -0.066 0.000 0.818 29 A HN 1.727 nan 8.150 nan 0.000 0.443 30 G N -3.096 105.600 108.800 -0.173 0.000 2.714 30 G HA2 0.547 4.511 3.960 0.007 0.000 0.292 30 G HA3 0.547 4.511 3.960 0.007 0.000 0.292 30 G C -1.369 173.361 174.900 -0.283 0.000 1.308 30 G CA -0.657 44.355 45.100 -0.147 0.000 0.964 30 G HN 0.093 nan 8.290 nan 0.000 0.484 31 Y N 0.464 120.714 120.300 -0.083 0.000 2.335 31 Y HA 0.288 4.842 4.550 0.007 0.000 0.338 31 Y C 0.205 176.063 175.900 -0.071 0.000 0.977 31 Y CA -0.998 57.062 58.100 -0.066 0.000 1.114 31 Y CB 1.485 39.894 38.460 -0.085 0.000 1.182 31 Y HN 0.309 nan 8.280 nan 0.000 0.463 32 D N 3.844 124.273 120.400 0.048 0.000 2.424 32 D HA 0.128 4.772 4.640 0.007 0.000 0.244 32 D C -0.248 175.973 176.300 -0.132 0.000 1.134 32 D CA 0.545 54.468 54.000 -0.129 0.000 0.881 32 D CB 1.272 41.900 40.800 -0.288 0.000 1.191 32 D HN 0.277 nan 8.370 nan 0.000 0.445 33 I N 2.695 123.149 120.570 -0.192 0.000 2.406 33 I HA 0.215 4.389 4.170 0.007 0.000 0.290 33 I C -0.385 175.655 176.117 -0.128 0.000 0.999 33 I CA -0.655 60.627 61.300 -0.030 0.000 1.124 33 I CB 0.723 38.760 38.000 0.062 0.000 1.289 33 I HN 0.222 nan 8.210 nan 0.000 0.441 34 Y N 3.411 123.752 120.300 0.068 0.000 2.387 34 Y HA 0.608 5.162 4.550 0.007 0.000 0.336 34 Y C 0.819 176.747 175.900 0.047 0.000 1.067 34 Y CA -0.911 57.220 58.100 0.053 0.000 1.114 34 Y CB 1.612 40.098 38.460 0.043 0.000 1.208 34 Y HN 0.648 nan 8.280 nan 0.000 0.458 35 A N 1.141 124.065 122.820 0.174 0.000 2.511 35 A HA 0.255 4.579 4.320 0.007 0.000 0.242 35 A C 0.970 178.617 177.584 0.105 0.000 1.069 35 A CA 0.322 52.425 52.037 0.109 0.000 0.763 35 A CB -0.009 19.030 19.000 0.066 0.000 1.001 35 A HN 0.927 nan 8.150 nan 0.000 0.498 36 S N 1.028 116.770 115.700 0.070 0.000 2.511 36 S HA 0.216 4.690 4.470 0.007 0.000 0.214 36 S C 0.443 175.058 174.600 0.025 0.000 0.997 36 S CA 0.043 58.271 58.200 0.045 0.000 0.908 36 S CB 0.035 63.258 63.200 0.038 0.000 0.803 36 S HN 0.769 nan 8.310 nan 0.000 0.504 37 Q N 0.811 120.624 119.800 0.021 0.000 2.379 37 Q HA 0.433 4.777 4.340 0.007 0.000 0.278 37 Q C -1.938 174.061 176.000 -0.001 0.000 1.068 37 Q CA -0.958 54.849 55.803 0.007 0.000 0.816 37 Q CB 1.325 30.065 28.738 0.004 0.000 1.387 37 Q HN 0.070 nan 8.270 nan 0.000 0.413 38 D N 1.669 122.062 120.400 -0.012 0.000 2.488 38 D HA 0.267 4.911 4.640 0.007 0.000 0.238 38 D C -0.600 175.682 176.300 -0.030 0.000 1.138 38 D CA 0.779 54.762 54.000 -0.028 0.000 0.873 38 D CB 0.585 41.367 40.800 -0.029 0.000 1.183 38 D HN 0.343 nan 8.370 nan 0.000 0.458 39 I N 0.393 120.935 120.570 -0.047 0.000 2.882 39 I HA 0.157 4.331 4.170 0.007 0.000 0.298 39 I C -1.323 174.758 176.117 -0.060 0.000 1.462 39 I CA -0.437 60.840 61.300 -0.039 0.000 1.000 39 I CB 2.216 40.204 38.000 -0.020 0.000 1.340 39 I HN 0.159 nan 8.210 nan 0.000 0.462 40 T N 6.654 121.185 114.554 -0.038 0.000 2.779 40 T HA 0.522 4.877 4.350 0.007 0.000 0.280 40 T C -0.208 174.499 174.700 0.011 0.000 0.987 40 T CA -0.431 61.649 62.100 -0.034 0.000 0.966 40 T CB 1.221 70.072 68.868 -0.028 0.000 0.933 40 T HN 0.211 nan 8.240 nan 0.000 0.442 41 I N 6.175 126.779 120.570 0.056 0.000 2.312 41 I HA 0.272 4.446 4.170 0.007 0.000 0.291 41 I C -1.997 174.172 176.117 0.087 0.000 1.031 41 I CA -3.500 57.852 61.300 0.086 0.000 1.293 41 I CB 0.402 38.493 38.000 0.152 0.000 1.403 41 I HN 0.293 nan 8.210 nan 0.000 0.484 42 P HA 0.101 nan 4.420 nan 0.000 0.271 42 P C -0.270 177.068 177.300 0.063 0.000 1.218 42 P CA -0.366 62.768 63.100 0.056 0.000 0.780 42 P CB 0.820 32.548 31.700 0.046 0.000 0.901 43 A N 4.758 127.615 122.820 0.061 0.000 2.540 43 A HA 0.171 4.495 4.320 0.007 0.000 0.239 43 A C 1.241 178.860 177.584 0.058 0.000 1.061 43 A CA 0.190 52.263 52.037 0.059 0.000 0.758 43 A CB -0.752 18.279 19.000 0.053 0.000 0.991 43 A HN 0.684 nan 8.150 nan 0.000 0.502 44 M N -0.420 119.218 119.600 0.063 0.000 2.762 44 M HA -0.196 4.288 4.480 0.007 0.000 0.190 44 M C 0.558 176.914 176.300 0.094 0.000 0.586 44 M CA 1.463 56.813 55.300 0.083 0.000 0.620 44 M CB -2.511 30.130 32.600 0.068 0.000 2.269 44 M HN 1.274 nan 8.290 nan 0.000 0.563 45 G N -0.427 108.429 108.800 0.093 0.000 3.107 45 G HA2 0.772 4.736 3.960 0.007 0.000 0.233 45 G HA3 0.772 4.736 3.960 0.007 0.000 0.233 45 G C -0.719 174.269 174.900 0.146 0.000 1.168 45 G CA 0.241 45.413 45.100 0.119 0.000 0.801 45 G HN 0.481 nan 8.290 nan 0.000 0.605 46 Q N -1.715 118.150 119.800 0.109 0.000 2.565 46 Q HA 0.701 5.045 4.340 0.007 0.000 0.294 46 Q C -0.871 175.120 176.000 -0.016 0.000 1.005 46 Q CA -0.977 54.845 55.803 0.032 0.000 0.771 46 Q CB 2.019 30.753 28.738 -0.008 0.000 1.486 46 Q HN 1.290 nan 8.270 nan 0.000 0.422 47 G N 0.227 108.983 108.800 -0.072 0.000 2.677 47 G HA2 0.548 4.512 3.960 0.007 0.000 0.291 47 G HA3 0.548 4.512 3.960 0.007 0.000 0.291 47 G C -1.999 172.854 174.900 -0.079 0.000 1.435 47 G CA -0.934 44.137 45.100 -0.048 0.000 0.826 47 G HN 0.570 nan 8.290 nan 0.000 0.491 48 M N 1.318 120.887 119.600 -0.050 0.000 2.294 48 M HA 0.629 5.113 4.480 0.007 0.000 0.335 48 M C -0.889 175.399 176.300 -0.020 0.000 1.079 48 M CA -0.532 54.739 55.300 -0.048 0.000 0.982 48 M CB 1.888 34.465 32.600 -0.038 0.000 1.651 48 M HN 0.244 nan 8.290 nan 0.000 0.437 49 V N 4.168 124.076 119.914 -0.011 0.000 2.370 49 V HA 0.400 4.525 4.120 0.007 0.000 0.279 49 V C 0.010 176.116 176.094 0.019 0.000 1.029 49 V CA -0.705 61.602 62.300 0.011 0.000 0.870 49 V CB 1.117 32.956 31.823 0.026 0.000 0.984 49 V HN 0.945 nan 8.190 nan 0.000 0.451 50 S N 3.247 118.959 115.700 0.020 0.000 2.549 50 S HA 0.194 4.668 4.470 0.007 0.000 0.283 50 S C 1.252 175.879 174.600 0.045 0.000 1.320 50 S CA 0.183 58.399 58.200 0.027 0.000 1.058 50 S CB 1.118 64.329 63.200 0.018 0.000 0.882 50 S HN 1.023 nan 8.310 nan 0.000 0.498 51 T N -1.801 112.786 114.554 0.054 0.000 2.969 51 T HA 0.172 4.526 4.350 0.007 0.000 0.250 51 T C 0.016 174.753 174.700 0.062 0.000 1.021 51 T CA 0.055 62.202 62.100 0.079 0.000 1.003 51 T CB -0.168 68.764 68.868 0.107 0.000 1.040 51 T HN 0.488 nan 8.240 nan 0.000 0.492 52 D N 1.504 121.926 120.400 0.037 0.000 2.911 52 D HA -0.132 4.512 4.640 0.007 0.000 0.227 52 D C 0.006 176.320 176.300 0.023 0.000 1.164 52 D CA 1.173 55.185 54.000 0.020 0.000 0.782 52 D CB -1.858 38.952 40.800 0.016 0.000 1.094 52 D HN 0.870 nan 8.370 nan 0.000 0.425 53 I N -3.703 116.890 120.570 0.039 0.000 2.648 53 I HA 0.669 4.844 4.170 0.007 0.000 0.304 53 I C 0.006 176.105 176.117 -0.029 0.000 1.009 53 I CA -0.672 60.654 61.300 0.044 0.000 1.114 53 I CB 2.373 40.453 38.000 0.134 0.000 1.293 53 I HN -0.217 nan 8.210 nan 0.000 0.449 54 S N 3.630 119.295 115.700 -0.059 0.000 2.607 54 S HA 0.843 5.317 4.470 0.007 0.000 0.303 54 S C -0.791 173.774 174.600 -0.058 0.000 1.086 54 S CA -0.570 57.515 58.200 -0.192 0.000 0.995 54 S CB 1.578 64.654 63.200 -0.206 0.000 1.084 54 S HN 0.663 nan 8.310 nan 0.000 0.507 55 F N -1.437 118.506 119.950 -0.011 0.000 2.662 55 F HA 0.788 5.318 4.527 0.006 0.000 0.312 55 F C -0.767 175.030 175.800 -0.006 0.000 1.113 55 F CA -0.910 57.079 58.000 -0.019 0.000 0.951 55 F CB 1.392 40.373 39.000 -0.032 0.000 1.344 55 F HN 0.315 nan 8.300 nan 0.000 0.462 56 T N 2.626 117.361 114.554 0.301 0.000 2.833 56 T HA 0.504 4.858 4.350 0.007 0.000 0.297 56 T C -0.256 174.543 174.700 0.165 0.000 1.015 56 T CA -0.695 61.524 62.100 0.199 0.000 0.963 56 T CB 1.035 69.956 68.868 0.089 0.000 0.955 56 T HN 0.792 nan 8.240 nan 0.000 0.449 57 V N 2.742 122.767 119.914 0.186 0.000 3.051 57 V HA 0.490 4.614 4.120 0.007 0.000 0.306 57 V C -2.511 173.601 176.094 0.030 0.000 1.083 57 V CA -2.184 60.145 62.300 0.049 0.000 1.104 57 V CB -0.233 31.623 31.823 0.056 0.000 1.027 57 V HN 0.473 nan 8.190 nan 0.000 0.483 58 P HA 0.116 nan 4.420 nan 0.000 0.270 58 P C -0.155 177.162 177.300 0.029 0.000 1.223 58 P CA -0.138 62.967 63.100 0.007 0.000 0.785 58 P CB 0.417 32.115 31.700 -0.004 0.000 0.923 59 V N 2.208 122.140 119.914 0.030 0.000 2.599 59 V HA 0.285 4.409 4.120 0.007 0.000 0.300 59 V C 1.327 177.444 176.094 0.038 0.000 1.034 59 V CA 1.932 64.254 62.300 0.037 0.000 1.115 59 V CB -0.624 31.217 31.823 0.030 0.000 0.934 59 V HN 0.971 nan 8.190 nan 0.000 0.485 60 G N 3.622 112.452 108.800 0.050 0.000 2.132 60 G HA2 -0.177 3.787 3.960 0.007 0.000 0.234 60 G HA3 -0.177 3.787 3.960 0.007 0.000 0.234 60 G C 0.179 175.120 174.900 0.068 0.000 0.989 60 G CA 0.602 45.735 45.100 0.054 0.000 0.676 60 G HN 1.694 nan 8.290 nan 0.000 0.522 61 T N -2.235 112.367 114.554 0.080 0.000 2.883 61 T HA 0.765 5.119 4.350 0.007 0.000 0.296 61 T C -0.469 174.332 174.700 0.170 0.000 1.117 61 T CA -0.299 61.851 62.100 0.084 0.000 1.006 61 T CB 2.609 71.478 68.868 0.002 0.000 1.191 61 T HN 1.551 nan 8.240 nan 0.000 0.508 62 Y N -0.628 119.702 120.300 0.050 0.000 2.598 62 Y HA 0.838 5.392 4.550 0.007 0.000 0.340 62 Y C 0.011 175.958 175.900 0.079 0.000 1.038 62 Y CA -1.552 56.591 58.100 0.073 0.000 1.100 62 Y CB 0.970 39.467 38.460 0.062 0.000 1.281 62 Y HN 0.979 nan 8.280 nan 0.000 0.488 63 G N 2.399 111.243 108.800 0.072 0.000 2.327 63 G HA2 0.405 4.369 3.960 0.007 0.000 0.302 63 G HA3 0.405 4.369 3.960 0.007 0.000 0.302 63 G C -1.051 173.840 174.900 -0.015 0.000 1.113 63 G CA -0.995 44.093 45.100 -0.019 0.000 0.921 63 G HN 0.829 nan 8.290 nan 0.000 0.425 64 R N 3.389 123.745 120.500 -0.240 0.000 2.229 64 R HA 0.358 4.702 4.340 0.007 0.000 0.328 64 R C -0.115 176.213 176.300 0.048 0.000 1.009 64 R CA -0.755 55.339 56.100 -0.010 0.000 0.864 64 R CB 0.553 30.806 30.300 -0.079 0.000 1.085 64 R HN 0.446 nan 8.270 nan 0.000 0.453 65 I N 4.618 125.259 120.570 0.119 0.000 2.421 65 I HA 0.164 4.338 4.170 0.007 0.000 0.291 65 I C 0.274 176.432 176.117 0.070 0.000 1.089 65 I CA 0.212 61.570 61.300 0.096 0.000 1.354 65 I CB 1.044 39.107 38.000 0.106 0.000 1.413 65 I HN 0.649 nan 8.210 nan 0.000 0.513 66 A N 9.350 132.195 122.820 0.043 0.000 2.354 66 A HA 0.860 5.184 4.320 0.007 0.000 0.321 66 A C -2.627 174.969 177.584 0.019 0.000 1.125 66 A CA -1.799 50.259 52.037 0.034 0.000 0.799 66 A CB 1.114 20.125 19.000 0.019 0.000 1.293 66 A HN 0.378 nan 8.150 nan 0.000 0.452 67 P HA 0.222 nan 4.420 nan 0.000 0.275 67 P C -0.752 176.540 177.300 -0.014 0.000 1.227 67 P CA -0.116 62.986 63.100 0.003 0.000 0.781 67 P CB 0.517 32.225 31.700 0.013 0.000 0.906 68 R N 1.463 121.947 120.500 -0.027 0.000 2.491 68 R HA 0.171 4.515 4.340 0.007 0.000 0.283 68 R C 1.451 177.730 176.300 -0.036 0.000 1.072 68 R CA -0.134 55.945 56.100 -0.035 0.000 1.048 68 R CB 0.071 30.346 30.300 -0.041 0.000 0.983 68 R HN 0.477 nan 8.270 nan 0.000 0.450 69 S N 1.725 117.407 115.700 -0.030 0.000 2.406 69 S HA -0.091 4.383 4.470 0.007 0.000 0.228 69 S C 1.871 176.452 174.600 -0.031 0.000 1.020 69 S CA 1.284 59.468 58.200 -0.026 0.000 0.965 69 S CB 0.044 63.232 63.200 -0.021 0.000 0.798 69 S HN 0.910 nan 8.310 nan 0.000 0.488 70 G N 1.680 110.462 108.800 -0.030 0.000 2.403 70 G HA2 -0.040 3.925 3.960 0.007 0.000 0.216 70 G HA3 -0.040 3.925 3.960 0.007 0.000 0.216 70 G C 1.291 176.162 174.900 -0.049 0.000 1.154 70 G CA 0.296 45.380 45.100 -0.027 0.000 0.784 70 G HN 0.420 nan 8.290 nan 0.000 0.538 71 L N 0.651 121.830 121.223 -0.073 0.000 2.093 71 L HA -0.021 4.323 4.340 0.007 0.000 0.208 71 L C 3.396 180.154 176.870 -0.185 0.000 1.085 71 L CA 0.853 55.594 54.840 -0.165 0.000 0.755 71 L CB -0.624 41.313 42.059 -0.203 0.000 0.904 71 L HN 0.293 nan 8.230 nan 0.000 0.435 72 A N 0.538 123.293 122.820 -0.109 0.000 1.859 72 A HA -0.203 4.121 4.320 0.007 0.000 0.217 72 A C 2.347 179.897 177.584 -0.057 0.000 1.198 72 A CA 2.404 54.400 52.037 -0.069 0.000 0.629 72 A CB -1.037 17.947 19.000 -0.027 0.000 0.830 72 A HN 0.184 nan 8.150 nan 0.000 0.446 73 V N -0.181 119.707 119.914 -0.044 0.000 2.295 73 V HA -0.264 3.861 4.120 0.007 0.000 0.246 73 V C 2.492 178.565 176.094 -0.036 0.000 1.049 73 V CA 2.458 64.740 62.300 -0.030 0.000 1.024 73 V CB -0.699 31.112 31.823 -0.021 0.000 0.648 73 V HN 0.529 nan 8.190 nan 0.000 0.447 74 K N -0.260 120.111 120.400 -0.049 0.000 2.186 74 K HA 0.034 4.358 4.320 0.007 0.000 0.202 74 K C 1.268 177.834 176.600 -0.057 0.000 1.052 74 K CA 1.015 57.282 56.287 -0.034 0.000 0.965 74 K CB 0.029 32.519 32.500 -0.016 0.000 0.746 74 K HN 0.491 nan 8.250 nan 0.000 0.457 75 N N -0.923 117.691 118.700 -0.144 0.000 2.160 75 N HA 0.049 4.793 4.740 0.007 0.000 0.226 75 N C 0.266 175.650 175.510 -0.210 0.000 1.256 75 N CA 0.580 53.500 53.050 -0.216 0.000 0.890 75 N CB 1.894 40.044 38.487 -0.561 0.000 1.116 75 N HN 0.219 nan 8.380 nan 0.000 0.517 76 G N 1.667 110.388 108.800 -0.132 0.000 2.179 76 G HA2 -0.241 3.724 3.960 0.007 0.000 0.257 76 G HA3 -0.241 3.724 3.960 0.007 0.000 0.257 76 G C -0.023 174.808 174.900 -0.115 0.000 1.010 76 G CA -0.148 44.916 45.100 -0.060 0.000 0.736 76 G HN 0.234 nan 8.290 nan 0.000 0.513 77 I N 0.430 120.877 120.570 -0.204 0.000 2.396 77 I HA 0.411 4.585 4.170 0.007 0.000 0.289 77 I C 0.468 176.529 176.117 -0.093 0.000 1.056 77 I CA -0.199 60.964 61.300 -0.228 0.000 1.365 77 I CB 1.251 39.026 38.000 -0.375 0.000 1.407 77 I HN 0.355 nan 8.210 nan 0.000 0.509 78 Q N 4.922 124.697 119.800 -0.043 0.000 2.353 78 Q HA 0.384 4.728 4.340 0.007 0.000 0.268 78 Q C -0.463 175.592 176.000 0.092 0.000 1.045 78 Q CA -0.656 55.206 55.803 0.098 0.000 0.811 78 Q CB 1.633 30.544 28.738 0.288 0.000 1.305 78 Q HN 0.753 nan 8.270 nan 0.000 0.447 79 T N 0.712 115.309 114.554 0.073 0.000 2.870 79 T HA 0.624 4.978 4.350 0.007 0.000 0.300 79 T C 0.562 175.338 174.700 0.126 0.000 0.989 79 T CA -0.191 61.934 62.100 0.042 0.000 1.139 79 T CB 0.837 69.726 68.868 0.035 0.000 0.920 79 T HN 0.631 nan 8.240 nan 0.000 0.537 80 G N 1.150 109.941 108.800 -0.016 0.000 2.511 80 G HA2 0.646 4.611 3.960 0.007 0.000 0.316 80 G HA3 0.646 4.611 3.960 0.007 0.000 0.316 80 G C 0.647 175.562 174.900 0.025 0.000 1.210 80 G CA -0.447 44.701 45.100 0.081 0.000 0.969 80 G HN 1.517 nan 8.290 nan 0.000 0.492 81 A N -0.673 122.193 122.820 0.077 0.000 5.251 81 A HA 0.195 4.519 4.320 0.007 0.000 0.334 81 A C 2.412 180.027 177.584 0.052 0.000 1.764 81 A CA 3.531 55.591 52.037 0.039 0.000 0.708 81 A CB -1.432 17.557 19.000 -0.018 0.000 1.420 81 A HN 2.928 nan 8.150 nan 0.000 0.394 82 G N -4.010 104.814 108.800 0.040 0.000 2.175 82 G HA2 0.096 4.060 3.960 0.007 0.000 0.244 82 G HA3 0.096 4.060 3.960 0.007 0.000 0.244 82 G C 0.355 175.352 174.900 0.161 0.000 0.982 82 G CA 0.772 45.927 45.100 0.092 0.000 0.641 82 G HN 1.979 nan 8.290 nan 0.000 0.527 83 V N 1.785 121.767 119.914 0.113 0.000 2.304 83 V HA 0.525 4.649 4.120 0.007 0.000 0.269 83 V C 0.437 176.597 176.094 0.109 0.000 1.036 83 V CA -0.629 61.764 62.300 0.154 0.000 0.840 83 V CB 1.507 33.289 31.823 -0.069 0.000 1.036 83 V HN 0.259 nan 8.190 nan 0.000 0.466 84 V N 4.721 124.789 119.914 0.256 0.000 2.350 84 V HA 0.345 4.469 4.120 0.007 0.000 0.276 84 V C 0.149 176.390 176.094 0.244 0.000 1.028 84 V CA -0.759 61.638 62.300 0.162 0.000 0.860 84 V CB 1.327 33.300 31.823 0.251 0.000 0.990 84 V HN 0.741 nan 8.190 nan 0.000 0.453 85 D N 3.296 123.775 120.400 0.131 0.000 2.339 85 D HA 0.119 4.764 4.640 0.007 0.000 0.245 85 D C 1.128 177.550 176.300 0.203 0.000 1.115 85 D CA -0.304 53.789 54.000 0.156 0.000 0.917 85 D CB 1.468 42.319 40.800 0.085 0.000 1.192 85 D HN 0.439 nan 8.370 nan 0.000 0.428 86 R N 0.960 121.569 120.500 0.182 0.000 2.152 86 R HA -0.173 4.171 4.340 0.007 0.000 0.232 86 R C 0.770 177.147 176.300 0.128 0.000 1.117 86 R CA 1.621 57.818 56.100 0.162 0.000 0.981 86 R CB 0.063 30.438 30.300 0.126 0.000 0.870 86 R HN 0.450 nan 8.270 nan 0.000 0.451 87 D N -1.509 118.959 120.400 0.114 0.000 2.349 87 D HA -0.143 4.501 4.640 0.007 0.000 0.224 87 D C -0.176 176.186 176.300 0.105 0.000 1.029 87 D CA -0.045 54.007 54.000 0.088 0.000 0.879 87 D CB -0.259 40.582 40.800 0.067 0.000 0.906 87 D HN 0.199 nan 8.370 nan 0.000 0.528 88 Y N 1.549 121.843 120.300 -0.010 0.000 2.359 88 Y HA 0.342 4.896 4.550 0.007 0.000 0.334 88 Y C 1.089 176.936 175.900 -0.088 0.000 1.058 88 Y CA -0.189 57.880 58.100 -0.052 0.000 1.244 88 Y CB 1.368 39.784 38.460 -0.072 0.000 1.187 88 Y HN 0.018 nan 8.280 nan 0.000 0.510 89 T N 1.122 115.299 114.554 -0.627 0.000 3.058 89 T HA 0.366 4.721 4.350 0.007 0.000 0.278 89 T C 0.766 175.068 174.700 -0.662 0.000 0.974 89 T CA 0.143 61.935 62.100 -0.512 0.000 0.893 89 T CB -0.400 68.321 68.868 -0.245 0.000 1.138 89 T HN 0.753 nan 8.240 nan 0.000 0.529 90 G N 0.905 108.994 108.800 -1.186 0.000 2.651 90 G HA2 0.385 4.350 3.960 0.007 0.000 0.260 90 G HA3 0.385 4.350 3.960 0.007 0.000 0.260 90 G C -0.464 174.124 174.900 -0.521 0.000 1.216 90 G CA -0.662 43.990 45.100 -0.746 0.000 0.913 90 G HN 0.531 nan 8.290 nan 0.000 0.535 91 E N -0.922 119.172 120.200 -0.177 0.000 2.415 91 E HA 0.124 4.479 4.350 0.007 0.000 0.263 91 E C -0.355 176.289 176.600 0.072 0.000 0.995 91 E CA -0.376 55.986 56.400 -0.063 0.000 0.915 91 E CB 0.631 30.320 29.700 -0.019 0.000 0.951 91 E HN 0.044 nan 8.360 nan 0.000 0.449 92 V N 6.505 126.432 119.914 0.023 0.000 2.356 92 V HA 0.115 4.239 4.120 0.007 0.000 0.258 92 V C 0.222 176.350 176.094 0.058 0.000 1.065 92 V CA -0.066 62.267 62.300 0.055 0.000 0.935 92 V CB 0.280 32.045 31.823 -0.096 0.000 1.061 92 V HN 0.585 nan 8.190 nan 0.000 0.484 93 K N 3.273 123.704 120.400 0.052 0.000 2.098 93 K HA 0.660 4.984 4.320 0.007 0.000 0.261 93 K C -0.786 175.826 176.600 0.019 0.000 0.987 93 K CA -0.741 55.565 56.287 0.032 0.000 0.916 93 K CB 2.111 34.621 32.500 0.017 0.000 1.039 93 K HN 0.373 nan 8.250 nan 0.000 0.455 94 V N 2.802 122.724 119.914 0.013 0.000 2.347 94 V HA 0.119 4.243 4.120 0.007 0.000 0.280 94 V C -0.207 175.855 176.094 -0.055 0.000 1.021 94 V CA -0.964 61.334 62.300 -0.002 0.000 0.847 94 V CB 1.348 33.184 31.823 0.021 0.000 0.990 94 V HN 0.457 nan 8.190 nan 0.000 0.444 95 V N 7.170 127.022 119.914 -0.103 0.000 2.470 95 V HA 0.275 4.399 4.120 0.007 0.000 0.276 95 V C 0.082 176.003 176.094 -0.289 0.000 1.040 95 V CA -0.015 62.149 62.300 -0.227 0.000 1.008 95 V CB 0.611 32.253 31.823 -0.300 0.000 0.990 95 V HN 0.595 nan 8.190 nan 0.000 0.477 96 L N 5.820 126.858 121.223 -0.307 0.000 2.333 96 L HA 0.576 4.920 4.340 0.007 0.000 0.280 96 L C -0.684 175.965 176.870 -0.370 0.000 1.004 96 L CA -0.287 54.398 54.840 -0.259 0.000 0.820 96 L CB 1.676 43.687 42.059 -0.081 0.000 1.247 96 L HN 0.463 nan 8.230 nan 0.000 0.416 97 F N 1.971 121.853 119.950 -0.114 0.000 2.411 97 F HA 0.269 4.799 4.527 0.005 0.000 0.350 97 F C 0.692 176.228 175.800 -0.440 0.000 1.114 97 F CA -0.465 57.392 58.000 -0.237 0.000 1.135 97 F CB 1.058 39.919 39.000 -0.232 0.000 1.120 97 F HN 0.440 nan 8.300 nan 0.000 0.495 98 N N 2.924 121.538 118.700 -0.143 0.000 2.546 98 N HA 0.110 4.854 4.740 0.007 0.000 0.238 98 N C 0.111 175.509 175.510 -0.186 0.000 0.984 98 N CA -0.333 52.614 53.050 -0.171 0.000 0.935 98 N CB 0.166 38.644 38.487 -0.014 0.000 1.122 98 N HN 0.498 nan 8.380 nan 0.000 0.510 99 H N 0.119 119.215 119.070 0.043 0.000 2.524 99 H HA 0.115 4.674 4.556 0.005 0.000 0.280 99 H C 0.567 175.899 175.328 0.006 0.000 1.018 99 H CA -0.069 55.989 56.048 0.016 0.000 1.165 99 H CB -0.083 29.676 29.762 -0.005 0.000 1.411 99 H HN 0.511 nan 8.280 nan 0.000 0.569 100 S N 0.246 115.983 115.700 0.061 0.000 2.713 100 S HA 0.119 4.593 4.470 0.007 0.000 0.283 100 S C 1.146 175.775 174.600 0.049 0.000 1.161 100 S CA -0.744 57.484 58.200 0.045 0.000 0.999 100 S CB 2.125 65.335 63.200 0.018 0.000 1.039 100 S HN 0.015 nan 8.310 nan 0.000 0.548 101 Q N 0.056 119.881 119.800 0.043 0.000 2.472 101 Q HA 0.189 4.533 4.340 0.007 0.000 0.208 101 Q C -0.051 175.976 176.000 0.044 0.000 0.958 101 Q CA 0.689 56.516 55.803 0.041 0.000 0.932 101 Q CB -0.202 28.556 28.738 0.033 0.000 1.007 101 Q HN 0.558 nan 8.270 nan 0.000 0.508 102 R N 1.086 121.618 120.500 0.053 0.000 2.393 102 R HA 0.194 4.538 4.340 0.007 0.000 0.310 102 R C -0.710 175.643 176.300 0.089 0.000 0.968 102 R CA -0.608 55.532 56.100 0.066 0.000 0.867 102 R CB 0.973 31.317 30.300 0.073 0.000 1.124 102 R HN -0.073 nan 8.270 nan 0.000 0.450 103 D N 1.873 122.320 120.400 0.079 0.000 2.506 103 D HA -0.116 4.528 4.640 0.007 0.000 0.234 103 D C -0.849 175.543 176.300 0.154 0.000 1.143 103 D CA 0.797 54.852 54.000 0.091 0.000 0.871 103 D CB 0.339 41.170 40.800 0.051 0.000 1.190 103 D HN 0.300 nan 8.370 nan 0.000 0.459 104 F N 1.338 121.286 119.950 -0.002 0.000 2.402 104 F HA 0.502 5.032 4.527 0.004 0.000 0.355 104 F C -0.353 175.444 175.800 -0.004 0.000 1.123 104 F CA -0.841 57.157 58.000 -0.004 0.000 1.021 104 F CB 0.804 39.798 39.000 -0.011 0.000 1.160 104 F HN 0.308 nan 8.300 nan 0.000 0.451 105 A N 7.443 129.952 122.820 -0.519 0.000 2.301 105 A HA 0.738 5.062 4.320 0.007 0.000 0.312 105 A C -0.933 176.241 177.584 -0.684 0.000 1.182 105 A CA -0.559 51.209 52.037 -0.448 0.000 0.826 105 A CB 0.572 19.439 19.000 -0.222 0.000 1.134 105 A HN 0.797 nan 8.150 nan 0.000 0.501 106 I N 2.577 122.897 120.570 -0.416 0.000 2.465 106 I HA 0.311 4.485 4.170 0.007 0.000 0.291 106 I C -0.094 175.931 176.117 -0.154 0.000 1.014 106 I CA -0.528 60.589 61.300 -0.305 0.000 1.093 106 I CB 2.054 39.946 38.000 -0.179 0.000 1.267 106 I HN 0.548 nan 8.210 nan 0.000 0.431 107 K N 4.951 125.288 120.400 -0.105 0.000 2.118 107 K HA 0.346 4.670 4.320 0.007 0.000 0.254 107 K C -0.301 176.293 176.600 -0.010 0.000 0.961 107 K CA -1.021 55.236 56.287 -0.050 0.000 0.876 107 K CB 1.621 34.097 32.500 -0.039 0.000 1.077 107 K HN 0.474 nan 8.250 nan 0.000 0.440 108 K N 0.361 120.761 120.400 -0.000 0.000 2.543 108 K HA -0.149 4.176 4.320 0.007 0.000 0.279 108 K C 0.693 177.317 176.600 0.040 0.000 1.001 108 K CA 1.621 57.921 56.287 0.021 0.000 1.088 108 K CB -0.196 32.309 32.500 0.009 0.000 0.863 108 K HN 0.834 nan 8.250 nan 0.000 0.488 109 G N 3.177 112.026 108.800 0.082 0.000 2.213 109 G HA2 -0.203 3.762 3.960 0.007 0.000 0.236 109 G HA3 -0.203 3.762 3.960 0.007 0.000 0.236 109 G C -0.400 174.639 174.900 0.232 0.000 0.991 109 G CA 0.160 45.331 45.100 0.119 0.000 0.629 109 G HN 0.729 nan 8.290 nan 0.000 0.517 110 D N 0.883 121.377 120.400 0.155 0.000 2.382 110 D HA 0.385 5.029 4.640 0.007 0.000 0.245 110 D C 1.006 177.380 176.300 0.123 0.000 1.120 110 D CA -0.110 53.969 54.000 0.131 0.000 0.890 110 D CB 0.553 41.383 40.800 0.049 0.000 1.201 110 D HN 0.310 nan 8.370 nan 0.000 0.433 111 R N 0.983 121.484 120.500 0.002 0.000 2.449 111 R HA 0.123 4.467 4.340 0.007 0.000 0.296 111 R C 1.050 177.310 176.300 -0.067 0.000 1.047 111 R CA -0.091 55.873 56.100 -0.228 0.000 1.018 111 R CB 0.560 30.691 30.300 -0.283 0.000 0.962 111 R HN 0.327 nan 8.270 nan 0.000 0.428 112 V N -0.475 119.398 119.914 -0.068 0.000 3.562 112 V HA 0.568 4.692 4.120 0.007 0.000 0.270 112 V C 0.259 176.353 176.094 0.001 0.000 1.418 112 V CA 0.537 62.852 62.300 0.025 0.000 1.033 112 V CB 0.424 32.285 31.823 0.064 0.000 0.820 112 V HN 0.688 nan 8.190 nan 0.000 0.441 113 A N 0.832 123.628 122.820 -0.039 0.000 2.540 113 A HA 0.757 5.081 4.320 0.007 0.000 0.291 113 A C -1.462 176.096 177.584 -0.043 0.000 1.083 113 A CA -0.354 51.670 52.037 -0.022 0.000 0.650 113 A CB 1.260 20.267 19.000 0.012 0.000 1.292 113 A HN 0.641 nan 8.150 nan 0.000 0.435 114 Q N 0.095 119.883 119.800 -0.020 0.000 2.394 114 Q HA 0.759 5.103 4.340 0.007 0.000 0.273 114 Q C -1.577 174.431 176.000 0.012 0.000 1.089 114 Q CA -0.877 54.916 55.803 -0.015 0.000 0.812 114 Q CB 2.069 30.787 28.738 -0.033 0.000 1.353 114 Q HN 0.966 nan 8.270 nan 0.000 0.438 115 L N 3.137 124.378 121.223 0.030 0.000 2.282 115 L HA 0.561 4.905 4.340 0.007 0.000 0.288 115 L C -1.502 175.383 176.870 0.025 0.000 1.033 115 L CA -0.430 54.406 54.840 -0.007 0.000 0.807 115 L CB 1.009 42.991 42.059 -0.128 0.000 1.209 115 L HN 0.746 nan 8.230 nan 0.000 0.423 116 I N 5.863 126.408 120.570 -0.041 0.000 2.404 116 I HA 0.294 4.469 4.170 0.007 0.000 0.293 116 I C -0.480 175.548 176.117 -0.148 0.000 0.992 116 I CA -0.615 60.653 61.300 -0.053 0.000 1.149 116 I CB 1.744 39.702 38.000 -0.069 0.000 1.315 116 I HN 0.471 nan 8.210 nan 0.000 0.446 117 L N 6.260 127.429 121.223 -0.090 0.000 2.389 117 L HA 0.280 4.624 4.340 0.007 0.000 0.265 117 L C 0.024 176.806 176.870 -0.146 0.000 1.167 117 L CA -0.379 54.382 54.840 -0.132 0.000 1.045 117 L CB -0.391 41.638 42.059 -0.050 0.000 1.351 117 L HN 0.515 nan 8.230 nan 0.000 0.419 118 E N 3.199 123.224 120.200 -0.292 0.000 2.290 118 E HA 0.182 4.536 4.350 0.007 0.000 0.277 118 E C -0.282 176.273 176.600 -0.075 0.000 1.035 118 E CA -0.221 56.049 56.400 -0.216 0.000 0.873 118 E CB 1.419 30.893 29.700 -0.376 0.000 1.029 118 E HN 0.358 nan 8.360 nan 0.000 0.419 119 K N 3.122 123.523 120.400 0.001 0.000 2.270 119 K HA 0.408 4.733 4.320 0.007 0.000 0.276 119 K C 0.460 177.117 176.600 0.095 0.000 1.023 119 K CA -0.084 56.229 56.287 0.045 0.000 0.955 119 K CB 0.598 33.115 32.500 0.029 0.000 0.975 119 K HN 0.480 nan 8.250 nan 0.000 0.471 120 I N -2.289 118.346 120.570 0.109 0.000 3.102 120 I HA 0.359 4.533 4.170 0.007 0.000 0.310 120 I C -0.851 175.311 176.117 0.075 0.000 1.246 120 I CA -1.425 59.946 61.300 0.117 0.000 0.979 120 I CB 1.808 39.913 38.000 0.176 0.000 1.267 120 I HN 0.085 nan 8.210 nan 0.000 0.451 121 V N 3.337 123.284 119.914 0.056 0.000 2.353 121 V HA 0.175 4.299 4.120 0.007 0.000 0.264 121 V C 0.049 176.165 176.094 0.036 0.000 1.049 121 V CA 0.004 62.328 62.300 0.039 0.000 0.896 121 V CB 0.584 32.423 31.823 0.028 0.000 1.025 121 V HN 0.928 nan 8.190 nan 0.000 0.475 122 D N 2.688 123.112 120.400 0.039 0.000 2.398 122 D HA 0.012 4.657 4.640 0.007 0.000 0.210 122 D C 0.447 176.762 176.300 0.024 0.000 1.094 122 D CA -0.014 54.006 54.000 0.035 0.000 0.839 122 D CB 0.397 41.227 40.800 0.051 0.000 0.963 122 D HN 0.624 nan 8.370 nan 0.000 0.506 123 D N 0.276 120.689 120.400 0.022 0.000 2.895 123 D HA 0.339 4.983 4.640 0.007 0.000 0.350 123 D C 0.006 176.314 176.300 0.013 0.000 1.389 123 D CA -0.772 53.239 54.000 0.017 0.000 0.812 123 D CB -0.053 40.758 40.800 0.018 0.000 1.164 123 D HN 0.146 nan 8.370 nan 0.000 0.455 124 A N 0.197 123.024 122.820 0.011 0.000 2.313 124 A HA 0.457 4.781 4.320 0.007 0.000 0.261 124 A C 0.114 177.702 177.584 0.007 0.000 1.090 124 A CA -0.529 51.513 52.037 0.009 0.000 0.807 124 A CB 0.648 19.653 19.000 0.008 0.000 1.055 124 A HN 0.319 nan 8.150 nan 0.000 0.492 125 Q N 0.802 120.605 119.800 0.006 0.000 2.290 125 Q HA 0.526 4.870 4.340 0.007 0.000 0.259 125 Q C -1.158 174.844 176.000 0.003 0.000 0.941 125 Q CA -0.361 55.444 55.803 0.004 0.000 0.912 125 Q CB 0.766 29.507 28.738 0.005 0.000 1.244 125 Q HN 0.684 nan 8.270 nan 0.000 0.441 126 I N 4.303 124.874 120.570 0.002 0.000 2.452 126 I HA 0.132 4.306 4.170 0.007 0.000 0.287 126 I C -0.571 175.547 176.117 0.001 0.000 1.079 126 I CA -0.359 60.941 61.300 0.000 0.000 1.387 126 I CB 1.056 39.055 38.000 -0.001 0.000 1.404 126 I HN 0.393 nan 8.210 nan 0.000 0.522 127 V N 7.830 127.745 119.914 0.001 0.000 2.459 127 V HA 0.287 4.411 4.120 0.007 0.000 0.295 127 V C 0.005 176.099 176.094 0.000 0.000 1.029 127 V CA -0.694 61.606 62.300 0.001 0.000 0.874 127 V CB 2.082 33.906 31.823 0.001 0.000 0.985 127 V HN 0.336 nan 8.190 nan 0.000 0.438 128 V N 6.258 126.172 119.914 -0.000 0.000 2.406 128 V HA 0.481 4.605 4.120 0.007 0.000 0.272 128 V C 0.034 176.128 176.094 -0.000 0.000 1.043 128 V CA -0.243 62.057 62.300 -0.001 0.000 0.915 128 V CB 1.490 33.313 31.823 -0.001 0.000 0.988 128 V HN 0.737 nan 8.190 nan 0.000 0.466 129 V N 1.355 121.269 119.914 -0.000 0.000 2.960 129 V HA 0.655 4.779 4.120 0.007 0.000 0.315 129 V C 0.341 176.434 176.094 -0.001 0.000 1.087 129 V CA -0.606 61.693 62.300 -0.000 0.000 0.982 129 V CB 2.181 34.004 31.823 0.000 0.000 1.039 129 V HN 0.553 nan 8.190 nan 0.000 0.437 130 D N 1.007 121.407 120.400 -0.000 0.000 2.213 130 D HA 0.151 4.795 4.640 0.007 0.000 0.205 130 D C 0.856 177.156 176.300 -0.001 0.000 0.961 130 D CA 1.587 55.587 54.000 -0.001 0.000 0.853 130 D CB 0.598 41.398 40.800 -0.000 0.000 0.967 130 D HN 0.693 nan 8.370 nan 0.000 0.496 131 S N -0.784 114.915 115.700 -0.000 0.000 2.549 131 S HA 0.556 5.030 4.470 0.007 0.000 0.280 131 S C -0.643 173.957 174.600 -0.000 0.000 1.109 131 S CA -0.821 57.379 58.200 -0.000 0.000 0.905 131 S CB 0.708 63.907 63.200 -0.000 0.000 1.081 131 S HN -0.056 nan 8.310 nan 0.000 0.477 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.344 4.340 0.007 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502