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 3gjf_1_K DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIERSSGV PDRFSGSKSG NTASLTISGL QAEDEADYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA PT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 1 Q CA 0.000 55.681 55.803 -0.204 0.000 1.022 1 Q CB 0.000 28.589 28.738 -0.248 0.000 1.108 2 S N 1.221 116.946 115.700 0.041 0.000 2.371 2 S HA -0.028 4.443 4.470 0.000 0.000 0.224 2 S C 0.089 174.718 174.600 0.048 0.000 1.029 2 S CA 1.396 59.621 58.200 0.042 0.000 0.978 2 S CB -0.030 63.201 63.200 0.051 0.000 0.833 2 S HN 0.671 nan 8.310 nan 0.000 0.466 3 E N -0.525 119.717 120.200 0.070 0.000 7.893 3 E HA -0.100 4.250 4.350 0.000 0.000 0.479 3 E C -1.828 174.815 176.600 0.073 0.000 0.816 3 E CA 0.014 56.460 56.400 0.077 0.000 1.709 3 E CB -0.733 29.009 29.700 0.070 0.000 0.964 3 E HN 0.120 nan 8.360 nan 0.000 0.262 4 L N 2.501 123.774 121.223 0.084 0.000 2.272 4 L HA 0.359 4.699 4.340 0.000 0.000 0.289 4 L C 0.746 177.668 176.870 0.087 0.000 1.032 4 L CA 0.084 54.966 54.840 0.071 0.000 0.810 4 L CB 1.282 43.372 42.059 0.052 0.000 1.205 4 L HN 0.447 nan 8.230 nan 0.000 0.422 5 T N 4.077 118.678 114.554 0.078 0.000 2.771 5 T HA 0.528 4.878 4.350 0.000 0.000 0.291 5 T C -0.036 174.723 174.700 0.099 0.000 0.954 5 T CA -0.389 61.761 62.100 0.083 0.000 1.045 5 T CB 0.754 69.662 68.868 0.067 0.000 0.917 5 T HN 0.467 nan 8.240 nan 0.000 0.484 6 Q N 2.880 122.744 119.800 0.106 0.000 2.399 6 Q HA 0.460 4.800 4.340 0.000 0.000 0.276 6 Q C -2.369 173.690 176.000 0.098 0.000 1.098 6 Q CA -2.305 53.575 55.803 0.127 0.000 0.827 6 Q CB 1.966 30.794 28.738 0.149 0.000 1.386 6 Q HN 0.409 nan 8.270 nan 0.000 0.443 7 P HA 0.047 nan 4.420 nan 0.000 0.272 7 P C -0.221 177.116 177.300 0.062 0.000 1.223 7 P CA -0.021 63.121 63.100 0.069 0.000 0.784 7 P CB 1.200 32.936 31.700 0.061 0.000 0.923 8 R N 0.834 121.364 120.500 0.051 0.000 2.081 8 R HA -0.020 4.320 4.340 0.000 0.000 0.235 8 R C 0.548 176.875 176.300 0.045 0.000 1.131 8 R CA 1.307 57.434 56.100 0.045 0.000 0.960 8 R CB -0.061 30.264 30.300 0.042 0.000 0.856 8 R HN 0.562 nan 8.270 nan 0.000 0.436 9 S N -0.968 114.759 115.700 0.045 0.000 2.535 9 S HA 0.474 4.944 4.470 0.000 0.000 0.272 9 S C -1.357 173.266 174.600 0.037 0.000 1.149 9 S CA -0.612 57.616 58.200 0.046 0.000 0.888 9 S CB 1.720 64.948 63.200 0.047 0.000 1.110 9 S HN 0.136 nan 8.310 nan 0.000 0.463 10 V N 1.259 121.193 119.914 0.033 0.000 3.040 10 V HA 1.059 5.179 4.120 0.000 0.000 0.312 10 V C -0.589 175.515 176.094 0.016 0.000 1.115 10 V CA -0.537 61.771 62.300 0.012 0.000 0.998 10 V CB 1.505 33.319 31.823 -0.016 0.000 1.042 10 V HN 1.200 nan 8.190 nan 0.000 0.433 11 S N 0.769 116.474 115.700 0.007 0.000 2.556 11 S HA 1.009 5.479 4.470 0.000 0.000 0.271 11 S C -0.322 174.277 174.600 -0.002 0.000 1.135 11 S CA -0.121 58.088 58.200 0.016 0.000 0.858 11 S CB 1.546 64.767 63.200 0.034 0.000 1.114 11 S HN 2.236 nan 8.310 nan 0.000 0.468 12 G N 0.353 109.153 108.800 -0.000 0.000 2.677 12 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 12 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 12 G C -1.092 173.808 174.900 -0.000 0.000 1.435 12 G CA -0.714 44.380 45.100 -0.011 0.000 0.826 12 G HN 0.795 nan 8.290 nan 0.000 0.491 13 S N 0.897 116.595 115.700 -0.004 0.000 2.603 13 S HA 0.529 4.999 4.470 0.000 0.000 0.268 13 S C -2.274 172.318 174.600 -0.012 0.000 1.317 13 S CA -0.656 57.544 58.200 -0.000 0.000 1.012 13 S CB 1.256 64.456 63.200 -0.001 0.000 0.926 13 S HN 0.404 nan 8.310 nan 0.000 0.539 14 P HA 0.154 nan 4.420 nan 0.000 0.265 14 P C 0.905 178.189 177.300 -0.026 0.000 1.193 14 P CA 0.947 64.036 63.100 -0.018 0.000 0.765 14 P CB 0.127 31.819 31.700 -0.012 0.000 0.823 15 G N 1.083 109.860 108.800 -0.038 0.000 2.245 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 15 G C 0.357 175.224 174.900 -0.055 0.000 0.985 15 G CA -0.016 45.057 45.100 -0.045 0.000 0.625 15 G HN 0.573 nan 8.290 nan 0.000 0.536 16 Q N -0.058 119.710 119.800 -0.053 0.000 2.272 16 Q HA 0.647 4.987 4.340 0.000 0.000 0.192 16 Q C -0.045 175.902 176.000 -0.088 0.000 1.059 16 Q CA 0.132 55.900 55.803 -0.059 0.000 1.084 16 Q CB 0.816 29.527 28.738 -0.045 0.000 1.139 16 Q HN 0.270 nan 8.270 nan 0.000 0.593 17 S N -0.053 115.593 115.700 -0.090 0.000 2.536 17 S HA 0.614 5.084 4.470 0.000 0.000 0.298 17 S C -1.033 173.499 174.600 -0.114 0.000 1.083 17 S CA -0.802 57.326 58.200 -0.121 0.000 0.995 17 S CB 1.683 64.816 63.200 -0.112 0.000 1.058 17 S HN 0.426 nan 8.310 nan 0.000 0.488 18 V N 0.029 119.852 119.914 -0.151 0.000 2.876 18 V HA 0.867 4.987 4.120 0.000 0.000 0.312 18 V C -0.603 175.391 176.094 -0.166 0.000 1.085 18 V CA -0.573 61.646 62.300 -0.136 0.000 0.945 18 V CB 1.723 33.465 31.823 -0.135 0.000 1.017 18 V HN 0.721 nan 8.190 nan 0.000 0.428 19 T N 4.686 119.163 114.554 -0.128 0.000 2.841 19 T HA 0.733 5.083 4.350 0.000 0.000 0.283 19 T C -0.487 174.151 174.700 -0.103 0.000 1.000 19 T CA -0.158 61.859 62.100 -0.137 0.000 0.977 19 T CB 1.309 70.120 68.868 -0.095 0.000 0.979 19 T HN 0.674 nan 8.240 nan 0.000 0.446 20 I N 3.047 123.536 120.570 -0.135 0.000 2.389 20 I HA 0.365 4.535 4.170 0.000 0.000 0.288 20 I C 0.654 176.837 176.117 0.109 0.000 0.999 20 I CA -0.743 60.542 61.300 -0.024 0.000 1.129 20 I CB 1.792 39.761 38.000 -0.051 0.000 1.288 20 I HN 0.661 nan 8.210 nan 0.000 0.444 21 S N 4.564 120.366 115.700 0.169 0.000 2.652 21 S HA 0.566 5.036 4.470 0.000 0.000 0.270 21 S C -0.441 174.351 174.600 0.319 0.000 1.243 21 S CA -0.638 57.698 58.200 0.226 0.000 0.999 21 S CB 1.925 65.205 63.200 0.133 0.000 0.973 21 S HN 0.781 nan 8.310 nan 0.000 0.544 22 c N 2.576 121.345 118.600 0.281 0.000 2.892 22 c HA 0.616 5.186 4.570 0.000 0.000 0.360 22 c C -0.583 173.578 174.090 0.118 0.000 1.054 22 c CA -0.196 56.244 56.329 0.184 0.000 1.326 22 c CB -0.289 42.281 42.510 0.100 0.000 1.806 22 c HN 0.956 nan 8.230 nan 0.000 0.490 23 T N 4.836 119.445 114.554 0.092 0.000 2.758 23 T HA 0.700 5.051 4.350 0.000 0.000 0.285 23 T C 0.662 175.393 174.700 0.053 0.000 0.981 23 T CA 0.199 62.341 62.100 0.070 0.000 0.965 23 T CB 1.615 70.522 68.868 0.065 0.000 0.927 23 T HN 0.989 nan 8.240 nan 0.000 0.448 24 G N 1.950 110.774 108.800 0.041 0.000 3.286 24 G HA2 0.819 4.779 3.960 0.000 0.000 0.166 24 G HA3 0.819 4.779 3.960 0.000 0.000 0.166 24 G C -0.189 174.725 174.900 0.024 0.000 1.155 24 G CA -0.246 44.873 45.100 0.031 0.000 0.871 24 G HN 0.858 nan 8.290 nan 0.000 0.637 25 T N -3.763 110.799 114.554 0.013 0.000 2.696 25 T HA 0.449 4.799 4.350 0.000 0.000 0.291 25 T C 1.379 176.068 174.700 -0.017 0.000 1.095 25 T CA 0.753 62.855 62.100 0.002 0.000 1.026 25 T CB 1.035 69.906 68.868 0.006 0.000 1.390 25 T HN 0.989 nan 8.240 nan 0.000 0.513 26 S N -0.424 115.257 115.700 -0.031 0.000 2.507 26 S HA -0.061 4.409 4.470 0.000 0.000 0.235 26 S C 1.649 176.194 174.600 -0.093 0.000 0.988 26 S CA 0.262 58.422 58.200 -0.067 0.000 0.944 26 S CB -0.655 62.505 63.200 -0.067 0.000 0.762 26 S HN 0.671 nan 8.310 nan 0.000 0.526 27 R N 1.277 121.745 120.500 -0.054 0.000 2.236 27 R HA 0.057 4.397 4.340 0.000 0.000 0.208 27 R C 0.764 177.045 176.300 -0.031 0.000 1.036 27 R CA 1.423 57.492 56.100 -0.051 0.000 1.001 27 R CB -0.095 30.192 30.300 -0.021 0.000 0.896 27 R HN 0.783 nan 8.270 nan 0.000 0.464 28 D N -2.236 118.157 120.400 -0.012 0.000 2.583 28 D HA -0.028 4.612 4.640 0.000 0.000 0.123 28 D C 1.259 177.609 176.300 0.084 0.000 1.382 28 D CA -0.502 53.512 54.000 0.025 0.000 1.522 28 D CB -0.295 40.455 40.800 -0.083 0.000 1.976 28 D HN -0.241 nan 8.370 nan 0.000 0.191 29 V N 0.980 120.914 119.914 0.033 0.000 2.278 29 V HA -0.108 4.012 4.120 0.000 0.000 0.251 29 V C 2.403 178.520 176.094 0.037 0.000 1.062 29 V CA 2.565 64.894 62.300 0.048 0.000 1.038 29 V CB -1.130 30.715 31.823 0.036 0.000 0.646 29 V HN 0.605 nan 8.190 nan 0.000 0.447 30 G N -1.021 107.780 108.800 0.001 0.000 2.813 30 G HA2 0.091 4.051 3.960 0.000 0.000 0.209 30 G HA3 0.091 4.051 3.960 0.000 0.000 0.209 30 G C 1.387 176.226 174.900 -0.101 0.000 1.150 30 G CA 0.682 45.763 45.100 -0.032 0.000 0.785 30 G HN 0.610 nan 8.290 nan 0.000 0.535 31 G N -0.882 107.824 108.800 -0.156 0.000 2.492 31 G HA2 0.330 4.290 3.960 0.000 0.000 0.214 31 G HA3 0.330 4.290 3.960 0.000 0.000 0.214 31 G C 0.132 174.594 174.900 -0.730 0.000 1.147 31 G CA 0.157 44.974 45.100 -0.473 0.000 0.809 31 G HN 0.347 nan 8.290 nan 0.000 0.533 32 Y N -1.609 118.708 120.300 0.028 0.000 2.615 32 Y HA 0.425 4.976 4.550 0.000 0.000 0.341 32 Y C -0.303 175.564 175.900 -0.056 0.000 1.089 32 Y CA -1.376 56.752 58.100 0.046 0.000 1.049 32 Y CB 1.201 39.835 38.460 0.290 0.000 1.296 32 Y HN -0.210 nan 8.280 nan 0.000 0.470 33 N N 1.119 119.759 118.700 -0.099 0.000 2.575 33 N HA 0.109 4.849 4.740 0.000 0.000 0.275 33 N C -1.418 173.913 175.510 -0.299 0.000 1.202 33 N CA 0.099 53.027 53.050 -0.204 0.000 0.945 33 N CB -0.319 38.012 38.487 -0.259 0.000 1.247 33 N HN 0.485 nan 8.380 nan 0.000 0.510 34 Y N -0.416 120.031 120.300 0.246 0.000 2.495 34 Y HA 0.322 4.872 4.550 0.000 0.000 0.362 34 Y C -0.011 176.039 175.900 0.250 0.000 0.956 34 Y CA -0.670 57.575 58.100 0.242 0.000 1.127 34 Y CB 0.522 39.113 38.460 0.217 0.000 1.173 34 Y HN -0.229 nan 8.280 nan 0.000 0.639 35 V N 0.990 121.094 119.914 0.315 0.000 2.435 35 V HA 0.591 4.711 4.120 0.000 0.000 0.290 35 V C 0.110 176.368 176.094 0.273 0.000 1.030 35 V CA -0.400 62.047 62.300 0.245 0.000 0.881 35 V CB 1.706 33.612 31.823 0.138 0.000 0.983 35 V HN 0.452 nan 8.190 nan 0.000 0.445 36 S N 2.649 118.524 115.700 0.292 0.000 2.677 36 S HA 0.743 5.213 4.470 0.000 0.000 0.304 36 S C -1.530 173.049 174.600 -0.034 0.000 1.108 36 S CA -0.619 57.661 58.200 0.134 0.000 0.944 36 S CB 1.755 64.911 63.200 -0.073 0.000 1.127 36 S HN 0.640 nan 8.310 nan 0.000 0.511 37 W N 0.635 121.939 121.300 0.007 0.000 2.883 37 W HA 0.617 5.278 4.660 0.000 0.000 0.335 37 W C -1.445 175.038 176.519 -0.060 0.000 1.083 37 W CA -0.467 56.958 57.345 0.133 0.000 1.233 37 W CB 0.967 30.527 29.460 0.166 0.000 1.412 37 W HN 0.543 nan 8.180 nan 0.000 0.490 38 Y N 1.376 121.954 120.300 0.464 0.000 2.485 38 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 38 Y C -0.015 176.037 175.900 0.254 0.000 0.998 38 Y CA -1.157 57.118 58.100 0.292 0.000 1.059 38 Y CB 2.296 40.922 38.460 0.278 0.000 1.234 38 Y HN 0.282 nan 8.280 nan 0.000 0.461 39 Q N 3.081 122.983 119.800 0.170 0.000 2.322 39 Q HA 0.355 4.696 4.340 0.000 0.000 0.265 39 Q C -1.518 174.397 176.000 -0.143 0.000 0.985 39 Q CA -0.811 54.842 55.803 -0.249 0.000 0.849 39 Q CB 1.609 30.185 28.738 -0.270 0.000 1.274 39 Q HN 0.774 nan 8.270 nan 0.000 0.449 40 Q N 3.145 122.804 119.800 -0.235 0.000 2.320 40 Q HA 0.272 4.612 4.340 0.000 0.000 0.268 40 Q C -1.474 174.404 176.000 -0.203 0.000 1.023 40 Q CA -0.540 55.205 55.803 -0.097 0.000 0.744 40 Q CB 1.046 29.819 28.738 0.059 0.000 1.246 40 Q HN 0.754 nan 8.270 nan 0.000 0.462 41 H N 2.571 121.606 119.070 -0.058 0.000 2.508 41 H HA 0.312 4.868 4.556 0.000 0.000 0.358 41 H C -2.152 173.158 175.328 -0.030 0.000 1.212 41 H CA -1.491 54.528 56.048 -0.047 0.000 1.356 41 H CB 0.589 30.324 29.762 -0.045 0.000 1.525 41 H HN 0.491 nan 8.280 nan 0.000 0.578 42 P HA -0.044 nan 4.420 nan 0.000 0.260 42 P C 0.635 177.954 177.300 0.031 0.000 1.172 42 P CA 1.557 64.682 63.100 0.043 0.000 0.760 42 P CB 0.279 31.984 31.700 0.010 0.000 0.773 43 G N 2.019 110.830 108.800 0.019 0.000 2.168 43 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 43 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 43 G C 0.040 174.942 174.900 0.004 0.000 0.977 43 G CA 0.204 45.308 45.100 0.007 0.000 0.659 43 G HN 0.545 nan 8.290 nan 0.000 0.533 44 K N -0.228 120.180 120.400 0.013 0.000 2.350 44 K HA 0.790 5.110 4.320 0.000 0.000 0.241 44 K C 0.450 177.047 176.600 -0.005 0.000 0.994 44 K CA -0.403 55.890 56.287 0.010 0.000 0.839 44 K CB 1.870 34.391 32.500 0.033 0.000 1.244 44 K HN 0.500 nan 8.250 nan 0.000 0.443 45 A N 2.041 124.854 122.820 -0.013 0.000 2.425 45 A HA 0.319 4.639 4.320 0.000 0.000 0.242 45 A C -2.221 175.355 177.584 -0.013 0.000 1.077 45 A CA -0.924 51.093 52.037 -0.032 0.000 0.781 45 A CB -0.621 18.363 19.000 -0.027 0.000 1.020 45 A HN 0.379 nan 8.150 nan 0.000 0.494 46 P HA 0.220 nan 4.420 nan 0.000 0.269 46 P C -0.625 176.757 177.300 0.137 0.000 1.215 46 P CA -0.024 63.093 63.100 0.029 0.000 0.780 46 P CB 0.420 32.057 31.700 -0.105 0.000 0.898 47 K N 2.350 122.865 120.400 0.190 0.000 2.376 47 K HA 0.384 4.704 4.320 0.000 0.000 0.257 47 K C -1.006 175.648 176.600 0.091 0.000 0.939 47 K CA -0.982 55.380 56.287 0.125 0.000 0.809 47 K CB 0.776 33.304 32.500 0.047 0.000 1.121 47 K HN 0.252 nan 8.250 nan 0.000 0.425 48 L N 7.048 128.232 121.223 -0.065 0.000 2.418 48 L HA 0.171 4.511 4.340 0.000 0.000 0.274 48 L C 0.474 177.209 176.870 -0.224 0.000 1.135 48 L CA 0.602 55.175 54.840 -0.444 0.000 0.870 48 L CB 0.394 42.204 42.059 -0.416 0.000 1.154 48 L HN 0.834 nan 8.230 nan 0.000 0.462 49 I N 2.739 123.196 120.570 -0.188 0.000 3.883 49 I HA 0.375 4.545 4.170 0.000 0.000 0.305 49 I C 0.009 176.112 176.117 -0.023 0.000 1.247 49 I CA 0.024 61.261 61.300 -0.105 0.000 1.350 49 I CB 0.389 38.295 38.000 -0.157 0.000 1.194 49 I HN 0.247 nan 8.210 nan 0.000 0.441 50 I N 2.317 122.912 120.570 0.043 0.000 2.647 50 I HA 0.427 4.598 4.170 0.000 0.000 0.295 50 I C -1.035 175.140 176.117 0.096 0.000 1.078 50 I CA -0.331 61.025 61.300 0.092 0.000 1.048 50 I CB 1.642 39.795 38.000 0.254 0.000 1.239 50 I HN 0.364 nan 8.210 nan 0.000 0.421 51 H N 1.761 120.859 119.070 0.047 0.000 2.928 51 H HA 0.518 5.074 4.556 0.000 0.000 0.371 51 H C -0.741 174.660 175.328 0.123 0.000 1.186 51 H CA -0.747 55.329 56.048 0.047 0.000 1.134 51 H CB 1.488 31.233 29.762 -0.028 0.000 1.824 51 H HN 0.551 nan 8.280 nan 0.000 0.554 52 D N 1.007 121.563 120.400 0.260 0.000 2.772 52 D HA -0.223 4.417 4.640 0.000 0.000 0.233 52 D C 0.493 176.841 176.300 0.080 0.000 1.143 52 D CA 1.094 55.215 54.000 0.202 0.000 0.700 52 D CB -1.011 39.923 40.800 0.223 0.000 1.076 52 D HN 0.623 nan 8.370 nan 0.000 0.430 53 V N -1.912 118.083 119.914 0.134 0.000 0.473 53 V HA -0.407 3.713 4.120 0.000 0.000 0.092 53 V C 1.754 177.925 176.094 0.128 0.000 2.433 53 V CA 2.620 65.011 62.300 0.152 0.000 3.661 53 V CB -1.460 30.423 31.823 0.099 0.000 0.941 53 V HN 0.571 nan 8.190 nan 0.000 0.987 54 I N -2.311 118.279 120.570 0.032 0.000 4.327 54 I HA 0.440 4.610 4.170 0.000 0.000 0.331 54 I C 0.410 176.487 176.117 -0.067 0.000 1.348 54 I CA 0.020 61.319 61.300 -0.000 0.000 1.152 54 I CB 0.552 38.550 38.000 -0.003 0.000 1.151 54 I HN 0.281 nan 8.210 nan 0.000 0.410 55 E N 3.317 123.405 120.200 -0.187 0.000 2.200 55 E HA 0.393 4.743 4.350 0.000 0.000 0.283 55 E C -0.697 175.711 176.600 -0.320 0.000 1.015 55 E CA -0.357 55.851 56.400 -0.320 0.000 0.819 55 E CB 1.735 31.088 29.700 -0.579 0.000 1.081 55 E HN 0.314 nan 8.360 nan 0.000 0.397 56 R N 1.110 121.538 120.500 -0.120 0.000 2.390 56 R HA 0.235 4.575 4.340 0.000 0.000 0.291 56 R C 0.373 176.699 176.300 0.045 0.000 1.070 56 R CA -0.136 55.948 56.100 -0.027 0.000 1.014 56 R CB 0.795 31.105 30.300 0.017 0.000 1.007 56 R HN 0.377 nan 8.270 nan 0.000 0.466 57 S N 0.694 116.443 115.700 0.081 0.000 2.589 57 S HA -0.008 4.462 4.470 0.000 0.000 0.265 57 S C 0.174 174.803 174.600 0.049 0.000 1.342 57 S CA -0.432 57.837 58.200 0.116 0.000 1.005 57 S CB 1.108 64.330 63.200 0.036 0.000 0.909 57 S HN 0.588 nan 8.310 nan 0.000 0.555 58 S N 0.572 116.291 115.700 0.031 0.000 2.575 58 S HA 0.357 4.827 4.470 0.000 0.000 0.295 58 S C 1.317 175.916 174.600 -0.001 0.000 1.267 58 S CA 0.760 58.968 58.200 0.014 0.000 1.074 58 S CB -0.761 62.439 63.200 0.000 0.000 0.829 58 S HN 1.264 nan 8.310 nan 0.000 0.497 59 G N 3.003 111.806 108.800 0.005 0.000 2.175 59 G HA2 -0.222 3.739 3.960 0.000 0.000 0.244 59 G HA3 -0.222 3.739 3.960 0.000 0.000 0.244 59 G C 0.053 174.952 174.900 -0.002 0.000 0.982 59 G CA 0.022 45.123 45.100 0.002 0.000 0.641 59 G HN 0.954 nan 8.290 nan 0.000 0.527 60 V N 3.632 123.540 119.914 -0.011 0.000 2.461 60 V HA 0.457 4.577 4.120 0.000 0.000 0.275 60 V C -0.784 175.347 176.094 0.062 0.000 1.047 60 V CA -1.097 61.186 62.300 -0.029 0.000 0.955 60 V CB 1.217 32.982 31.823 -0.097 0.000 0.988 60 V HN 0.294 nan 8.190 nan 0.000 0.471 61 P HA 0.221 nan 4.420 nan 0.000 0.274 61 P C 0.100 177.510 177.300 0.183 0.000 1.246 61 P CA -0.377 62.817 63.100 0.158 0.000 0.795 61 P CB 1.021 32.827 31.700 0.177 0.000 1.006 62 D N -0.021 120.437 120.400 0.096 0.000 2.309 62 D HA -0.124 4.516 4.640 0.000 0.000 0.212 62 D C 1.896 178.212 176.300 0.026 0.000 0.968 62 D CA 0.841 54.876 54.000 0.057 0.000 0.882 62 D CB -0.195 40.617 40.800 0.021 0.000 0.918 62 D HN 0.504 nan 8.370 nan 0.000 0.503 63 R N -0.300 120.203 120.500 0.006 0.000 2.235 63 R HA -0.035 4.305 4.340 0.000 0.000 0.213 63 R C 0.130 176.236 176.300 -0.324 0.000 1.059 63 R CA 0.335 56.342 56.100 -0.156 0.000 0.997 63 R CB -0.463 29.710 30.300 -0.211 0.000 0.884 63 R HN -0.002 nan 8.270 nan 0.000 0.462 64 F N 1.287 121.199 119.950 -0.064 0.000 2.411 64 F HA 0.309 4.836 4.527 0.000 0.000 0.355 64 F C 0.221 175.956 175.800 -0.109 0.000 1.117 64 F CA -0.404 57.537 58.000 -0.099 0.000 1.139 64 F CB 1.719 40.684 39.000 -0.059 0.000 1.120 64 F HN -0.093 nan 8.300 nan 0.000 0.493 65 S N 2.376 118.056 115.700 -0.035 0.000 2.594 65 S HA 0.774 5.244 4.470 0.000 0.000 0.296 65 S C -0.279 174.248 174.600 -0.122 0.000 1.124 65 S CA -0.580 57.583 58.200 -0.061 0.000 1.011 65 S CB 1.050 64.201 63.200 -0.082 0.000 1.016 65 S HN 0.856 nan 8.310 nan 0.000 0.485 66 G N 1.990 110.751 108.800 -0.066 0.000 2.417 66 G HA2 0.730 4.690 3.960 0.000 0.000 0.334 66 G HA3 0.730 4.690 3.960 0.000 0.000 0.334 66 G C -0.621 174.300 174.900 0.035 0.000 1.150 66 G CA -0.439 44.641 45.100 -0.033 0.000 0.923 66 G HN 1.160 nan 8.290 nan 0.000 0.485 67 S N -0.392 115.360 115.700 0.087 0.000 2.643 67 S HA 0.837 5.307 4.470 0.000 0.000 0.270 67 S C -0.968 173.713 174.600 0.134 0.000 1.166 67 S CA -0.927 57.323 58.200 0.084 0.000 0.815 67 S CB 2.317 65.540 63.200 0.037 0.000 1.139 67 S HN 1.168 nan 8.310 nan 0.000 0.472 68 K N -0.685 119.773 120.400 0.098 0.000 2.555 68 K HA 0.778 5.098 4.320 0.000 0.000 0.279 68 K C -1.724 174.913 176.600 0.061 0.000 0.986 68 K CA -0.630 55.718 56.287 0.101 0.000 0.880 68 K CB 1.788 34.357 32.500 0.116 0.000 1.474 68 K HN 0.776 nan 8.250 nan 0.000 0.433 69 S N 0.542 116.275 115.700 0.056 0.000 2.689 69 S HA 0.572 5.042 4.470 0.000 0.000 0.274 69 S C 0.225 174.844 174.600 0.031 0.000 1.176 69 S CA 0.599 58.820 58.200 0.035 0.000 1.014 69 S CB 0.567 63.785 63.200 0.030 0.000 1.071 69 S HN 1.437 nan 8.310 nan 0.000 0.478 70 G N 5.277 114.088 108.800 0.018 0.000 2.574 70 G HA2 -0.323 3.637 3.960 0.000 0.000 0.286 70 G HA3 -0.323 3.637 3.960 0.000 0.000 0.286 70 G C 0.370 175.281 174.900 0.018 0.000 1.212 70 G CA 0.584 45.691 45.100 0.012 0.000 0.979 70 G HN 0.818 nan 8.290 nan 0.000 0.557 71 N N 0.748 119.461 118.700 0.021 0.000 2.383 71 N HA 0.289 5.029 4.740 0.000 0.000 0.192 71 N C -0.282 175.255 175.510 0.046 0.000 1.141 71 N CA 0.629 53.694 53.050 0.025 0.000 0.851 71 N CB 0.370 38.868 38.487 0.018 0.000 0.976 71 N HN 0.425 nan 8.380 nan 0.000 0.465 72 T N 0.619 115.209 114.554 0.060 0.000 2.815 72 T HA 0.551 4.901 4.350 0.000 0.000 0.289 72 T C -0.275 174.499 174.700 0.124 0.000 1.000 72 T CA -0.666 61.487 62.100 0.088 0.000 0.958 72 T CB 1.692 70.608 68.868 0.080 0.000 0.944 72 T HN 0.054 nan 8.240 nan 0.000 0.442 73 A N 2.850 125.777 122.820 0.177 0.000 2.293 73 A HA 0.839 5.159 4.320 0.000 0.000 0.302 73 A C 0.052 177.883 177.584 0.412 0.000 1.119 73 A CA -0.593 51.615 52.037 0.286 0.000 0.823 73 A CB 0.735 19.927 19.000 0.321 0.000 1.097 73 A HN 0.692 nan 8.150 nan 0.000 0.491 74 S N -0.162 115.760 115.700 0.370 0.000 2.547 74 S HA 0.561 5.031 4.470 0.000 0.000 0.281 74 S C -1.293 173.231 174.600 -0.126 0.000 1.118 74 S CA -0.396 57.909 58.200 0.176 0.000 0.947 74 S CB 1.410 64.644 63.200 0.057 0.000 1.053 74 S HN 0.809 nan 8.310 nan 0.000 0.482 75 L N 3.052 123.898 121.223 -0.628 0.000 2.325 75 L HA 0.689 5.029 4.340 0.000 0.000 0.281 75 L C -0.674 175.880 176.870 -0.526 0.000 1.004 75 L CA 0.297 54.562 54.840 -0.958 0.000 0.823 75 L CB 1.501 42.417 42.059 -1.904 0.000 1.236 75 L HN 0.612 nan 8.230 nan 0.000 0.415 76 T N 6.547 120.877 114.554 -0.373 0.000 2.779 76 T HA 0.598 4.948 4.350 0.000 0.000 0.280 76 T C -0.187 174.308 174.700 -0.342 0.000 0.987 76 T CA -0.090 61.834 62.100 -0.293 0.000 0.966 76 T CB 0.766 69.513 68.868 -0.201 0.000 0.933 76 T HN 0.426 nan 8.240 nan 0.000 0.442 77 I N 3.548 123.881 120.570 -0.395 0.000 2.355 77 I HA 0.382 4.552 4.170 0.000 0.000 0.288 77 I C 0.604 176.482 176.117 -0.398 0.000 0.999 77 I CA -0.583 60.380 61.300 -0.561 0.000 1.163 77 I CB 1.318 38.948 38.000 -0.617 0.000 1.316 77 I HN 0.626 nan 8.210 nan 0.000 0.454 78 S N 3.614 119.086 115.700 -0.380 0.000 2.664 78 S HA 0.754 5.224 4.470 0.000 0.000 0.304 78 S C 0.660 175.123 174.600 -0.229 0.000 1.099 78 S CA -0.111 57.943 58.200 -0.243 0.000 1.003 78 S CB 1.770 64.861 63.200 -0.181 0.000 1.092 78 S HN 1.145 nan 8.310 nan 0.000 0.525 79 G N 0.443 109.153 108.800 -0.149 0.000 2.350 79 G HA2 -0.188 3.772 3.960 0.000 0.000 0.298 79 G HA3 -0.188 3.772 3.960 0.000 0.000 0.298 79 G C -0.270 174.559 174.900 -0.117 0.000 1.037 79 G CA -0.030 45.002 45.100 -0.113 0.000 1.074 79 G HN 0.894 nan 8.290 nan 0.000 0.511 80 L N 0.117 121.271 121.223 -0.115 0.000 2.559 80 L HA 0.295 4.636 4.340 0.000 0.000 0.274 80 L C 0.851 177.695 176.870 -0.044 0.000 1.205 80 L CA 0.765 55.547 54.840 -0.097 0.000 0.907 80 L CB 0.445 42.456 42.059 -0.080 0.000 1.153 80 L HN 0.592 nan 8.230 nan 0.000 0.490 81 Q N 2.978 122.770 119.800 -0.013 0.000 2.399 81 Q HA 0.561 4.901 4.340 0.000 0.000 0.276 81 Q C 0.778 176.803 176.000 0.042 0.000 1.098 81 Q CA -0.331 55.481 55.803 0.016 0.000 0.827 81 Q CB 1.382 30.140 28.738 0.034 0.000 1.386 81 Q HN 0.696 nan 8.270 nan 0.000 0.443 82 A N 1.327 124.162 122.820 0.026 0.000 1.948 82 A HA -0.257 4.063 4.320 0.000 0.000 0.220 82 A C 1.470 179.094 177.584 0.067 0.000 1.177 82 A CA 2.050 54.101 52.037 0.023 0.000 0.636 82 A CB -0.481 18.502 19.000 -0.028 0.000 0.815 82 A HN 0.851 nan 8.150 nan 0.000 0.449 83 E N 0.375 120.626 120.200 0.085 0.000 2.409 83 E HA -0.118 4.232 4.350 0.000 0.000 0.198 83 E C 0.774 177.552 176.600 0.297 0.000 1.024 83 E CA 0.943 57.427 56.400 0.140 0.000 0.861 83 E CB -0.168 29.589 29.700 0.094 0.000 0.788 83 E HN 0.526 nan 8.360 nan 0.000 0.521 84 D N 1.276 121.832 120.400 0.260 0.000 2.317 84 D HA -0.055 4.585 4.640 0.000 0.000 0.211 84 D C 0.036 176.532 176.300 0.327 0.000 0.966 84 D CA 0.421 54.628 54.000 0.345 0.000 0.876 84 D CB -0.047 40.889 40.800 0.228 0.000 0.927 84 D HN 0.281 nan 8.370 nan 0.000 0.519 85 E N 0.633 120.970 120.200 0.228 0.000 2.493 85 E HA 0.309 4.659 4.350 0.000 0.000 0.255 85 E C -0.125 176.525 176.600 0.084 0.000 0.999 85 E CA 0.118 56.625 56.400 0.178 0.000 0.934 85 E CB 0.669 30.455 29.700 0.143 0.000 0.940 85 E HN 0.117 nan 8.360 nan 0.000 0.473 86 A N 4.035 126.877 122.820 0.037 0.000 2.415 86 A HA 0.245 4.565 4.320 0.000 0.000 0.294 86 A C -1.661 175.836 177.584 -0.146 0.000 1.019 86 A CA -0.953 50.936 52.037 -0.246 0.000 0.603 86 A CB 1.055 19.566 19.000 -0.816 0.000 1.382 86 A HN 0.482 nan 8.150 nan 0.000 0.483 87 D N 0.182 120.436 120.400 -0.243 0.000 2.177 87 D HA 0.595 5.236 4.640 0.000 0.000 0.247 87 D C -1.388 174.717 176.300 -0.325 0.000 1.063 87 D CA 0.787 54.688 54.000 -0.166 0.000 0.867 87 D CB 0.964 41.693 40.800 -0.118 0.000 1.168 87 D HN 0.372 nan 8.370 nan 0.000 0.445 88 Y N 0.926 121.163 120.300 -0.105 0.000 2.409 88 Y HA 0.359 4.909 4.550 0.000 0.000 0.343 88 Y C -0.562 175.352 175.900 0.023 0.000 0.973 88 Y CA -0.914 57.249 58.100 0.104 0.000 1.064 88 Y CB 1.445 40.032 38.460 0.211 0.000 1.207 88 Y HN 0.239 nan 8.280 nan 0.000 0.452 89 Y N 2.015 122.624 120.300 0.515 0.000 2.350 89 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 89 Y C 0.320 176.444 175.900 0.372 0.000 0.961 89 Y CA -1.369 56.984 58.100 0.423 0.000 1.100 89 Y CB 1.145 39.823 38.460 0.363 0.000 1.179 89 Y HN 0.785 nan 8.280 nan 0.000 0.454 90 c N 0.884 119.524 118.600 0.067 0.000 2.563 90 c HA 0.693 5.263 4.570 0.000 0.000 0.358 90 c C -0.566 173.587 174.090 0.106 0.000 1.336 90 c CA -0.857 55.167 56.329 -0.507 0.000 2.454 90 c CB 0.373 42.175 42.510 -1.180 0.000 2.448 90 c HN 1.008 nan 8.230 nan 0.000 0.670 91 W N 0.678 121.821 121.300 -0.262 0.000 3.479 91 W HA 0.545 5.206 4.660 0.001 0.000 0.304 91 W C -0.979 175.441 176.519 -0.164 0.000 1.243 91 W CA 0.077 57.291 57.345 -0.218 0.000 1.202 91 W CB 1.432 30.769 29.460 -0.204 0.000 1.346 91 W HN 1.005 nan 8.180 nan 0.000 0.539 92 S N 4.661 120.009 115.700 -0.586 0.000 2.541 92 S HA 0.565 5.035 4.470 0.000 0.000 0.271 92 S C -1.439 172.742 174.600 -0.698 0.000 1.133 92 S CA -0.658 57.269 58.200 -0.455 0.000 0.876 92 S CB 0.634 63.736 63.200 -0.163 0.000 1.105 92 S HN 0.490 nan 8.310 nan 0.000 0.470 93 F N 3.486 123.120 119.950 -0.526 0.000 2.518 93 F HA 0.569 5.096 4.527 0.000 0.000 0.359 93 F C 0.639 176.151 175.800 -0.481 0.000 1.118 93 F CA 0.043 57.776 58.000 -0.446 0.000 1.287 93 F CB 0.984 39.757 39.000 -0.378 0.000 1.132 93 F HN 0.610 nan 8.300 nan 0.000 0.587 94 A N 3.918 125.942 122.820 -1.327 0.000 2.585 94 A HA 0.550 4.871 4.320 0.000 0.000 0.281 94 A C 0.955 177.726 177.584 -1.355 0.000 0.945 94 A CA 0.301 51.627 52.037 -1.184 0.000 1.031 94 A CB -0.595 17.570 19.000 -1.392 0.000 1.221 94 A HN 1.759 nan 8.150 nan 0.000 0.496 95 G N 0.711 108.223 108.800 -2.145 0.000 4.526 95 G HA2 -0.331 3.630 3.960 0.000 0.000 0.217 95 G HA3 -0.331 3.630 3.960 0.000 0.000 0.217 95 G C 1.470 175.961 174.900 -0.682 0.000 1.428 95 G CA 0.981 45.395 45.100 -1.143 0.000 0.928 95 G HN 1.749 nan 8.290 nan 0.000 0.639 96 S N 0.014 115.422 115.700 -0.487 0.000 2.559 96 S HA 0.635 5.105 4.470 0.000 0.000 0.226 96 S C 0.318 174.881 174.600 -0.062 0.000 1.000 96 S CA 0.794 58.903 58.200 -0.151 0.000 0.948 96 S CB 0.118 63.324 63.200 0.009 0.000 0.870 96 S HN 1.985 nan 8.310 nan 0.000 0.497 97 Y N -2.074 118.022 120.300 -0.340 0.000 2.725 97 Y HA 0.782 5.332 4.550 -0.000 0.000 0.333 97 Y C -1.608 174.078 175.900 -0.358 0.000 1.242 97 Y CA -2.090 55.840 58.100 -0.284 0.000 1.059 97 Y CB 0.316 38.675 38.460 -0.169 0.000 1.306 97 Y HN -0.090 nan 8.280 nan 0.000 0.454 98 Y N 0.703 120.977 120.300 -0.044 0.000 2.496 98 Y HA 0.725 5.275 4.550 0.000 0.000 0.331 98 Y C -0.493 175.282 175.900 -0.208 0.000 1.140 98 Y CA -1.564 56.323 58.100 -0.356 0.000 1.166 98 Y CB 2.082 40.368 38.460 -0.291 0.000 1.249 98 Y HN 0.686 nan 8.280 nan 0.000 0.479 99 V N 3.302 123.018 119.914 -0.330 0.000 2.851 99 V HA 0.519 4.639 4.120 0.000 0.000 0.307 99 V C -1.639 174.292 176.094 -0.271 0.000 1.129 99 V CA -0.974 61.260 62.300 -0.110 0.000 0.932 99 V CB 1.326 33.213 31.823 0.106 0.000 1.024 99 V HN 0.545 nan 8.190 nan 0.000 0.426 100 F N 3.862 123.848 119.950 0.058 0.000 2.379 100 F HA 0.746 5.274 4.527 0.000 0.000 0.332 100 F C 1.270 177.150 175.800 0.133 0.000 1.096 100 F CA 0.691 58.778 58.000 0.146 0.000 1.105 100 F CB 1.542 40.607 39.000 0.108 0.000 1.189 100 F HN 0.674 nan 8.300 nan 0.000 0.515 101 G N -0.088 108.936 108.800 0.374 0.000 2.651 101 G HA2 0.298 4.258 3.960 0.000 0.000 0.260 101 G HA3 0.298 4.258 3.960 0.000 0.000 0.260 101 G C 0.793 175.905 174.900 0.354 0.000 1.216 101 G CA -0.020 45.241 45.100 0.269 0.000 0.913 101 G HN 0.748 nan 8.290 nan 0.000 0.535 102 T N -2.613 112.079 114.554 0.230 0.000 3.085 102 T HA 0.383 4.733 4.350 0.000 0.000 0.263 102 T C 1.234 176.033 174.700 0.164 0.000 1.127 102 T CA 0.860 63.084 62.100 0.207 0.000 1.103 102 T CB -0.443 68.503 68.868 0.130 0.000 0.921 102 T HN 2.250 nan 8.240 nan 0.000 0.510 103 G N -0.030 108.782 108.800 0.021 0.000 2.895 103 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 103 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 103 G C -0.612 174.180 174.900 -0.180 0.000 1.108 103 G CA -0.598 44.215 45.100 -0.479 0.000 0.761 103 G HN 0.491 nan 8.290 nan 0.000 0.611 104 T N 2.592 117.063 114.554 -0.138 0.000 2.841 104 T HA 0.472 4.822 4.350 0.000 0.000 0.285 104 T C -0.315 174.421 174.700 0.060 0.000 0.991 104 T CA -0.441 61.674 62.100 0.024 0.000 0.966 104 T CB 1.747 70.683 68.868 0.113 0.000 0.962 104 T HN 0.762 nan 8.240 nan 0.000 0.438 105 D N 2.952 123.387 120.400 0.058 0.000 2.308 105 D HA 0.226 4.866 4.640 0.000 0.000 0.251 105 D C -0.659 175.713 176.300 0.120 0.000 1.127 105 D CA -0.188 53.866 54.000 0.090 0.000 0.876 105 D CB 1.169 42.013 40.800 0.074 0.000 1.176 105 D HN 0.157 nan 8.370 nan 0.000 0.446 106 V N 3.954 123.972 119.914 0.172 0.000 2.384 106 V HA 0.243 4.363 4.120 0.000 0.000 0.287 106 V C 0.331 176.504 176.094 0.131 0.000 1.020 106 V CA -0.503 61.879 62.300 0.137 0.000 0.850 106 V CB 1.732 33.652 31.823 0.161 0.000 0.987 106 V HN 0.587 nan 8.190 nan 0.000 0.436 107 T N 4.692 119.307 114.554 0.101 0.000 2.794 107 T HA 0.489 4.839 4.350 0.000 0.000 0.280 107 T C -0.276 174.480 174.700 0.094 0.000 0.987 107 T CA -0.323 61.848 62.100 0.118 0.000 0.993 107 T CB 1.618 70.557 68.868 0.117 0.000 0.939 107 T HN 0.311 nan 8.240 nan 0.000 0.449 108 V N 5.567 125.544 119.914 0.105 0.000 2.333 108 V HA 0.333 4.453 4.120 0.000 0.000 0.274 108 V C 0.290 176.438 176.094 0.091 0.000 1.028 108 V CA -0.695 61.648 62.300 0.071 0.000 0.851 108 V CB 0.496 32.349 31.823 0.051 0.000 1.000 108 V HN 0.722 nan 8.190 nan 0.000 0.456 109 L N 3.781 125.049 121.223 0.074 0.000 2.466 109 L HA 0.554 4.894 4.340 0.000 0.000 0.257 109 L C 1.513 178.427 176.870 0.074 0.000 1.189 109 L CA 0.632 55.524 54.840 0.086 0.000 0.813 109 L CB 0.280 42.374 42.059 0.058 0.000 1.118 109 L HN 0.853 nan 8.230 nan 0.000 0.471 110 G N 0.241 109.096 108.800 0.091 0.000 2.148 110 G HA2 -0.256 3.705 3.960 0.000 0.000 0.254 110 G HA3 -0.256 3.705 3.960 0.000 0.000 0.254 110 G C 0.217 175.154 174.900 0.062 0.000 0.981 110 G CA -0.128 45.014 45.100 0.071 0.000 0.670 110 G HN 0.635 nan 8.290 nan 0.000 0.528 111 Q N 0.780 120.621 119.800 0.068 0.000 2.373 111 Q HA 0.410 4.750 4.340 0.000 0.000 0.255 111 Q C -1.815 174.217 176.000 0.054 0.000 0.980 111 Q CA -1.093 54.688 55.803 -0.037 0.000 0.882 111 Q CB 0.710 29.257 28.738 -0.318 0.000 1.249 111 Q HN 0.332 nan 8.270 nan 0.000 0.438 112 P HA 0.028 nan 4.420 nan 0.000 0.276 112 P C -0.864 176.552 177.300 0.194 0.000 1.230 112 P CA -0.233 62.918 63.100 0.085 0.000 0.776 112 P CB 0.663 32.387 31.700 0.040 0.000 0.888 113 K N 1.960 122.499 120.400 0.232 0.000 2.524 113 K HA 0.251 4.571 4.320 0.000 0.000 0.279 113 K C -0.486 176.277 176.600 0.272 0.000 0.993 113 K CA -0.002 56.466 56.287 0.300 0.000 1.030 113 K CB 0.001 32.620 32.500 0.197 0.000 0.891 113 K HN 0.594 nan 8.250 nan 0.000 0.488 114 A N 5.019 128.052 122.820 0.355 0.000 2.319 114 A HA 0.315 4.635 4.320 0.000 0.000 0.310 114 A C -0.951 176.764 177.584 0.218 0.000 1.152 114 A CA -1.040 51.142 52.037 0.241 0.000 0.783 114 A CB 0.660 19.783 19.000 0.206 0.000 1.184 114 A HN 0.828 nan 8.150 nan 0.000 0.474 115 N N 3.731 122.518 118.700 0.145 0.000 2.530 115 N HA 0.310 5.050 4.740 0.000 0.000 0.273 115 N C -2.596 172.921 175.510 0.012 0.000 1.173 115 N CA -0.913 52.186 53.050 0.081 0.000 0.967 115 N CB 0.683 39.219 38.487 0.082 0.000 1.109 115 N HN 0.438 nan 8.380 nan 0.000 0.453 116 P HA 0.017 nan 4.420 nan 0.000 0.271 116 P C -0.062 177.232 177.300 -0.010 0.000 1.216 116 P CA -0.119 62.961 63.100 -0.033 0.000 0.771 116 P CB 0.361 31.906 31.700 -0.258 0.000 0.864 117 T N 0.538 115.112 114.554 0.034 0.000 2.837 117 T HA 0.437 4.787 4.350 0.000 0.000 0.285 117 T C -0.359 174.333 174.700 -0.013 0.000 0.984 117 T CA -0.568 61.534 62.100 0.003 0.000 1.049 117 T CB 0.458 69.333 68.868 0.011 0.000 0.947 117 T HN 0.107 nan 8.240 nan 0.000 0.472 118 V N 4.310 124.193 119.914 -0.053 0.000 2.448 118 V HA 0.567 4.688 4.120 0.000 0.000 0.295 118 V C 0.113 176.145 176.094 -0.104 0.000 1.025 118 V CA -0.687 61.561 62.300 -0.087 0.000 0.859 118 V CB 1.966 33.712 31.823 -0.127 0.000 0.988 118 V HN 1.154 nan 8.190 nan 0.000 0.431 119 T N 6.149 120.635 114.554 -0.113 0.000 2.812 119 T HA 0.660 5.010 4.350 0.000 0.000 0.282 119 T C -0.967 173.597 174.700 -0.226 0.000 0.990 119 T CA -0.340 61.647 62.100 -0.188 0.000 0.960 119 T CB 1.550 70.329 68.868 -0.149 0.000 0.948 119 T HN 0.412 nan 8.240 nan 0.000 0.438 120 L N 3.785 124.812 121.223 -0.326 0.000 2.381 120 L HA 0.758 5.098 4.340 0.000 0.000 0.274 120 L C -1.917 174.770 176.870 -0.305 0.000 0.988 120 L CA -0.655 54.062 54.840 -0.204 0.000 0.824 120 L CB 0.763 42.757 42.059 -0.109 0.000 1.263 120 L HN 0.536 nan 8.230 nan 0.000 0.410 121 F N 6.251 126.213 119.950 0.020 0.000 2.469 121 F HA 0.711 5.238 4.527 0.000 0.000 0.332 121 F C -1.931 173.850 175.800 -0.033 0.000 1.103 121 F CA -1.745 56.257 58.000 0.003 0.000 0.979 121 F CB 1.470 40.462 39.000 -0.013 0.000 1.137 121 F HN 0.413 nan 8.300 nan 0.000 0.463 122 P HA 0.241 nan 4.420 nan 0.000 0.276 122 P C -2.725 174.422 177.300 -0.254 0.000 1.261 122 P CA -1.728 61.288 63.100 -0.140 0.000 0.800 122 P CB -0.025 31.694 31.700 0.032 0.000 1.066 123 P HA 0.036 nan 4.420 nan 0.000 0.265 123 P C 0.353 177.508 177.300 -0.242 0.000 1.187 123 P CA 0.571 63.389 63.100 -0.470 0.000 0.766 123 P CB 0.121 31.351 31.700 -0.784 0.000 0.820 124 S N 1.238 116.849 115.700 -0.149 0.000 2.593 124 S HA 0.097 4.568 4.470 0.000 0.000 0.269 124 S C 1.553 176.124 174.600 -0.048 0.000 1.334 124 S CA -0.282 57.873 58.200 -0.075 0.000 1.015 124 S CB 0.197 63.354 63.200 -0.072 0.000 0.912 124 S HN 0.357 nan 8.310 nan 0.000 0.541 125 S N 1.774 117.470 115.700 -0.006 0.000 2.356 125 S HA -0.127 4.343 4.470 0.000 0.000 0.223 125 S C 1.817 176.416 174.600 -0.002 0.000 1.032 125 S CA 1.291 59.500 58.200 0.015 0.000 1.005 125 S CB -0.415 62.802 63.200 0.029 0.000 0.867 125 S HN 0.846 nan 8.310 nan 0.000 0.449 126 E N 0.898 121.090 120.200 -0.013 0.000 2.097 126 E HA -0.246 4.104 4.350 0.000 0.000 0.196 126 E C 2.117 178.701 176.600 -0.028 0.000 1.000 126 E CA 1.300 57.689 56.400 -0.019 0.000 0.804 126 E CB -0.085 29.600 29.700 -0.025 0.000 0.740 126 E HN 0.588 nan 8.360 nan 0.000 0.454 127 E N 0.027 120.200 120.200 -0.045 0.000 2.072 127 E HA -0.161 4.189 4.350 0.000 0.000 0.190 127 E C 2.315 178.886 176.600 -0.048 0.000 0.982 127 E CA 0.633 56.999 56.400 -0.056 0.000 0.803 127 E CB -0.002 29.646 29.700 -0.086 0.000 0.755 127 E HN 0.289 nan 8.360 nan 0.000 0.453 128 L N 0.922 122.119 121.223 -0.043 0.000 2.042 128 L HA -0.228 4.112 4.340 0.000 0.000 0.210 128 L C 2.840 179.715 176.870 0.008 0.000 1.076 128 L CA 1.051 55.885 54.840 -0.011 0.000 0.749 128 L CB -0.408 41.668 42.059 0.027 0.000 0.893 128 L HN 0.202 nan 8.230 nan 0.000 0.432 129 Q N -0.102 119.701 119.800 0.006 0.000 2.135 129 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 129 Q C 1.988 177.989 176.000 0.001 0.000 0.981 129 Q CA 1.722 57.530 55.803 0.008 0.000 0.856 129 Q CB -0.163 28.578 28.738 0.005 0.000 0.902 129 Q HN 0.546 nan 8.270 nan 0.000 0.425 130 A N 0.704 123.518 122.820 -0.009 0.000 2.327 130 A HA -0.001 4.319 4.320 0.000 0.000 0.228 130 A C 0.562 178.139 177.584 -0.012 0.000 1.275 130 A CA 0.172 52.201 52.037 -0.013 0.000 0.875 130 A CB -0.547 18.440 19.000 -0.021 0.000 0.925 130 A HN 0.593 nan 8.150 nan 0.000 0.493 131 N N -0.811 117.886 118.700 -0.005 0.000 2.735 131 N HA -0.139 4.602 4.740 0.000 0.000 0.248 131 N C -0.850 174.654 175.510 -0.011 0.000 1.083 131 N CA 0.806 53.856 53.050 0.001 0.000 0.703 131 N CB -0.403 38.087 38.487 0.005 0.000 1.005 131 N HN 0.385 nan 8.380 nan 0.000 0.550 132 K N -0.013 120.371 120.400 -0.028 0.000 2.433 132 K HA 0.835 5.155 4.320 0.000 0.000 0.252 132 K C -0.892 175.659 176.600 -0.081 0.000 1.015 132 K CA -0.366 55.892 56.287 -0.048 0.000 0.860 132 K CB 2.154 34.621 32.500 -0.056 0.000 1.359 132 K HN 0.209 nan 8.250 nan 0.000 0.452 133 A N 0.692 123.441 122.820 -0.118 0.000 2.491 133 A HA 0.580 4.900 4.320 0.000 0.000 0.293 133 A C -1.240 176.205 177.584 -0.231 0.000 1.047 133 A CA -0.525 51.383 52.037 -0.215 0.000 0.735 133 A CB 1.267 20.119 19.000 -0.248 0.000 1.281 133 A HN 0.444 nan 8.150 nan 0.000 0.398 134 T N 2.730 117.136 114.554 -0.246 0.000 2.841 134 T HA 0.572 4.922 4.350 0.000 0.000 0.285 134 T C -0.742 173.823 174.700 -0.224 0.000 0.991 134 T CA -0.306 61.681 62.100 -0.187 0.000 0.966 134 T CB 0.919 69.752 68.868 -0.058 0.000 0.962 134 T HN 0.420 nan 8.240 nan 0.000 0.438 135 L N 3.104 124.173 121.223 -0.257 0.000 2.307 135 L HA 0.644 4.984 4.340 0.000 0.000 0.282 135 L C -0.335 176.553 176.870 0.031 0.000 1.051 135 L CA -0.490 54.260 54.840 -0.150 0.000 0.804 135 L CB 1.552 43.514 42.059 -0.162 0.000 1.197 135 L HN 0.398 nan 8.230 nan 0.000 0.431 136 V N 2.011 122.008 119.914 0.138 0.000 2.407 136 V HA 0.310 4.430 4.120 0.000 0.000 0.291 136 V C -0.760 175.402 176.094 0.114 0.000 1.018 136 V CA -0.598 61.724 62.300 0.037 0.000 0.842 136 V CB 1.662 33.531 31.823 0.076 0.000 0.996 136 V HN 0.865 nan 8.190 nan 0.000 0.426 137 c N 7.805 126.429 118.600 0.039 0.000 2.293 137 c HA 0.680 5.250 4.570 0.000 0.000 0.323 137 c C -0.305 173.741 174.090 -0.074 0.000 1.240 137 c CA -0.575 55.735 56.329 -0.032 0.000 1.497 137 c CB -0.775 41.630 42.510 -0.176 0.000 2.171 137 c HN 0.837 nan 8.230 nan 0.000 0.465 138 L N 7.265 128.469 121.223 -0.032 0.000 2.282 138 L HA 0.610 4.950 4.340 0.000 0.000 0.288 138 L C -0.324 176.553 176.870 0.012 0.000 1.033 138 L CA -0.358 54.489 54.840 0.012 0.000 0.807 138 L CB 1.242 43.347 42.059 0.076 0.000 1.209 138 L HN 0.535 nan 8.230 nan 0.000 0.423 139 I N 2.780 123.388 120.570 0.063 0.000 2.410 139 I HA 0.391 4.561 4.170 0.000 0.000 0.286 139 I C -0.186 176.092 176.117 0.267 0.000 1.009 139 I CA -0.109 61.249 61.300 0.097 0.000 1.111 139 I CB 1.782 39.787 38.000 0.009 0.000 1.262 139 I HN 0.620 nan 8.210 nan 0.000 0.443 140 S N 2.765 118.600 115.700 0.226 0.000 2.599 140 S HA 0.534 5.004 4.470 0.000 0.000 0.287 140 S C -0.493 174.211 174.600 0.173 0.000 1.105 140 S CA -0.774 57.535 58.200 0.182 0.000 0.899 140 S CB 2.041 65.294 63.200 0.088 0.000 1.100 140 S HN 0.685 nan 8.310 nan 0.000 0.482 141 D N 0.219 120.640 120.400 0.034 0.000 2.746 141 D HA -0.133 4.507 4.640 0.000 0.000 0.236 141 D C -0.462 175.886 176.300 0.080 0.000 1.129 141 D CA 1.225 55.234 54.000 0.014 0.000 0.691 141 D CB -1.790 39.033 40.800 0.037 0.000 1.077 141 D HN 0.578 nan 8.370 nan 0.000 0.432 142 F N -1.076 118.899 119.950 0.041 0.000 2.470 142 F HA 0.758 5.285 4.527 0.000 0.000 0.329 142 F C -0.514 175.418 175.800 0.219 0.000 1.072 142 F CA -1.371 56.600 58.000 -0.048 0.000 0.989 142 F CB 1.391 40.140 39.000 -0.417 0.000 1.193 142 F HN -0.087 nan 8.300 nan 0.000 0.481 143 Y N 2.664 123.153 120.300 0.315 0.000 2.436 143 Y HA 0.478 5.028 4.550 0.000 0.000 0.327 143 Y C -2.935 173.257 175.900 0.486 0.000 1.138 143 Y CA -2.357 55.974 58.100 0.384 0.000 1.042 143 Y CB 2.383 40.991 38.460 0.247 0.000 1.302 143 Y HN 0.520 nan 8.280 nan 0.000 0.439 144 P HA 0.212 nan 4.420 nan 0.000 0.275 144 P C -0.055 177.097 177.300 -0.247 0.000 1.266 144 P CA -0.132 62.449 63.100 -0.865 0.000 0.793 144 P CB 0.902 32.214 31.700 -0.647 0.000 1.074 145 G N -0.715 107.661 108.800 -0.707 0.000 3.717 145 G HA2 0.469 4.429 3.960 0.000 0.000 0.258 145 G HA3 0.469 4.429 3.960 0.000 0.000 0.258 145 G C -0.172 174.560 174.900 -0.279 0.000 1.088 145 G CA -0.170 44.364 45.100 -0.942 0.000 1.737 145 G HN 0.670 nan 8.290 nan 0.000 0.648 146 A N 0.442 123.255 122.820 -0.013 0.000 2.375 146 A HA 0.762 5.082 4.320 0.000 0.000 0.295 146 A C -0.559 177.025 177.584 -0.000 0.000 1.066 146 A CA -0.575 51.445 52.037 -0.028 0.000 0.722 146 A CB 1.655 20.602 19.000 -0.089 0.000 1.206 146 A HN 1.226 nan 8.150 nan 0.000 0.435 147 V N -0.523 119.343 119.914 -0.080 0.000 3.007 147 V HA 0.913 5.033 4.120 0.000 0.000 0.311 147 V C -0.453 175.575 176.094 -0.111 0.000 1.120 147 V CA -0.569 61.631 62.300 -0.168 0.000 0.980 147 V CB 1.652 33.203 31.823 -0.453 0.000 1.033 147 V HN 0.697 nan 8.190 nan 0.000 0.429 148 T N 2.666 117.157 114.554 -0.105 0.000 2.792 148 T HA 0.675 5.025 4.350 0.000 0.000 0.280 148 T C -0.477 174.166 174.700 -0.094 0.000 0.990 148 T CA -0.351 61.706 62.100 -0.072 0.000 0.960 148 T CB 1.438 70.275 68.868 -0.052 0.000 0.939 148 T HN 0.757 nan 8.240 nan 0.000 0.439 149 V N 2.671 122.542 119.914 -0.071 0.000 2.435 149 V HA 0.852 4.972 4.120 0.000 0.000 0.290 149 V C 0.018 176.074 176.094 -0.063 0.000 1.030 149 V CA -0.799 61.432 62.300 -0.116 0.000 0.881 149 V CB 1.341 33.106 31.823 -0.097 0.000 0.983 149 V HN 1.067 nan 8.190 nan 0.000 0.445 150 A N 4.223 126.961 122.820 -0.137 0.000 2.393 150 A HA 0.817 5.137 4.320 0.000 0.000 0.306 150 A C -1.639 175.887 177.584 -0.097 0.000 1.050 150 A CA -0.557 51.463 52.037 -0.028 0.000 0.724 150 A CB 0.979 19.969 19.000 -0.017 0.000 1.248 150 A HN 0.770 nan 8.150 nan 0.000 0.424 151 W N 1.982 123.292 121.300 0.016 0.000 2.496 151 W HA 0.651 5.312 4.660 0.000 0.000 0.327 151 W C 0.049 176.579 176.519 0.018 0.000 1.086 151 W CA -0.263 57.105 57.345 0.038 0.000 1.222 151 W CB 1.681 31.184 29.460 0.072 0.000 1.304 151 W HN 0.393 nan 8.180 nan 0.000 0.547 152 K N 1.915 122.459 120.400 0.240 0.000 2.375 152 K HA 0.864 5.184 4.320 0.000 0.000 0.249 152 K C -1.156 175.408 176.600 -0.059 0.000 0.942 152 K CA -1.222 55.107 56.287 0.071 0.000 0.806 152 K CB 2.028 34.535 32.500 0.012 0.000 1.227 152 K HN 0.465 nan 8.250 nan 0.000 0.430 153 A N 1.794 124.453 122.820 -0.269 0.000 2.547 153 A HA 0.440 4.760 4.320 0.000 0.000 0.279 153 A C -1.114 176.269 177.584 -0.335 0.000 1.088 153 A CA -0.704 50.955 52.037 -0.630 0.000 0.796 153 A CB 0.265 18.283 19.000 -1.636 0.000 1.308 153 A HN 0.672 nan 8.150 nan 0.000 0.415 154 D N 1.088 121.407 120.400 -0.135 0.000 2.469 154 D HA 0.468 5.108 4.640 0.000 0.000 0.215 154 D C 0.660 176.924 176.300 -0.060 0.000 1.154 154 D CA 0.712 54.639 54.000 -0.122 0.000 0.832 154 D CB 1.057 41.824 40.800 -0.055 0.000 1.008 154 D HN 0.990 nan 8.370 nan 0.000 0.506 155 G N -0.953 107.820 108.800 -0.046 0.000 2.328 155 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 155 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 155 G C -1.185 173.700 174.900 -0.024 0.000 1.413 155 G CA -0.538 44.531 45.100 -0.052 0.000 0.817 155 G HN 0.247 nan 8.290 nan 0.000 0.546 156 S N 0.351 116.043 115.700 -0.014 0.000 3.947 156 S HA -0.093 4.377 4.470 0.000 0.000 0.616 156 S C -2.274 172.318 174.600 -0.014 0.000 0.658 156 S CA 0.048 58.239 58.200 -0.014 0.000 1.393 156 S CB -1.078 62.109 63.200 -0.021 0.000 0.805 156 S HN 0.839 nan 8.310 nan 0.000 0.829 157 P HA 0.158 nan 4.420 nan 0.000 0.261 157 P C -0.084 177.245 177.300 0.049 0.000 1.173 157 P CA 0.209 63.334 63.100 0.042 0.000 0.760 157 P CB 0.646 32.370 31.700 0.039 0.000 0.783 158 V N 4.355 124.325 119.914 0.093 0.000 2.409 158 V HA 0.256 4.376 4.120 0.000 0.000 0.291 158 V C 0.781 176.937 176.094 0.104 0.000 1.020 158 V CA -0.218 62.136 62.300 0.089 0.000 0.848 158 V CB 1.267 33.148 31.823 0.097 0.000 0.990 158 V HN 0.458 nan 8.190 nan 0.000 0.430 159 K N 4.396 124.836 120.400 0.067 0.000 2.350 159 K HA 0.459 4.779 4.320 0.000 0.000 0.196 159 K C 0.847 177.465 176.600 0.030 0.000 1.084 159 K CA 0.632 56.957 56.287 0.062 0.000 0.967 159 K CB 0.899 33.431 32.500 0.054 0.000 0.950 159 K HN 0.774 nan 8.250 nan 0.000 0.512 160 A N 0.665 123.495 122.820 0.018 0.000 2.440 160 A HA 0.442 4.762 4.320 0.000 0.000 0.251 160 A C 0.903 178.466 177.584 -0.034 0.000 1.089 160 A CA 0.752 52.789 52.037 0.001 0.000 0.779 160 A CB -0.210 18.797 19.000 0.010 0.000 1.022 160 A HN 0.516 nan 8.150 nan 0.000 0.492 161 G N 0.750 109.524 108.800 -0.044 0.000 2.136 161 G HA2 -0.135 3.825 3.960 0.000 0.000 0.242 161 G HA3 -0.135 3.825 3.960 0.000 0.000 0.242 161 G C 0.064 174.887 174.900 -0.129 0.000 0.989 161 G CA 0.148 45.200 45.100 -0.081 0.000 0.682 161 G HN 1.366 nan 8.290 nan 0.000 0.522 162 V N 1.049 120.908 119.914 -0.093 0.000 2.407 162 V HA 0.615 4.736 4.120 0.000 0.000 0.278 162 V C -0.104 176.007 176.094 0.029 0.000 1.037 162 V CA -0.544 61.710 62.300 -0.078 0.000 0.900 162 V CB 1.700 33.526 31.823 0.005 0.000 0.983 162 V HN 0.293 nan 8.190 nan 0.000 0.459 163 E N 2.775 123.028 120.200 0.087 0.000 2.241 163 E HA 0.516 4.866 4.350 0.000 0.000 0.263 163 E C -0.967 175.772 176.600 0.232 0.000 0.882 163 E CA -0.413 56.065 56.400 0.131 0.000 0.769 163 E CB 2.398 32.152 29.700 0.089 0.000 1.185 163 E HN 0.639 nan 8.360 nan 0.000 0.415 164 T N 1.337 116.008 114.554 0.195 0.000 2.848 164 T HA 0.352 4.702 4.350 0.000 0.000 0.285 164 T C 0.167 174.966 174.700 0.165 0.000 0.995 164 T CA -0.787 61.436 62.100 0.204 0.000 0.970 164 T CB 1.500 70.471 68.868 0.172 0.000 0.976 164 T HN 0.482 nan 8.240 nan 0.000 0.441 165 T N 0.725 115.387 114.554 0.181 0.000 2.860 165 T HA 0.483 4.833 4.350 0.000 0.000 0.299 165 T C 0.250 175.031 174.700 0.135 0.000 1.045 165 T CA -0.797 61.395 62.100 0.154 0.000 1.071 165 T CB 0.508 69.479 68.868 0.172 0.000 0.985 165 T HN 0.238 nan 8.240 nan 0.000 0.537 166 K N 2.379 122.851 120.400 0.119 0.000 2.295 166 K HA 0.370 4.691 4.320 0.000 0.000 0.270 166 K C -2.426 174.269 176.600 0.159 0.000 1.011 166 K CA -1.983 54.375 56.287 0.118 0.000 0.953 166 K CB -0.053 32.505 32.500 0.097 0.000 0.956 166 K HN 0.450 nan 8.250 nan 0.000 0.477 167 P HA 0.125 nan 4.420 nan 0.000 0.271 167 P C -1.124 176.346 177.300 0.283 0.000 1.216 167 P CA -0.101 63.161 63.100 0.270 0.000 0.776 167 P CB 0.858 32.714 31.700 0.260 0.000 0.881 168 S N 1.777 117.628 115.700 0.252 0.000 2.454 168 S HA 0.330 4.800 4.470 0.000 0.000 0.306 168 S C -0.221 174.417 174.600 0.064 0.000 1.100 168 S CA -0.883 57.419 58.200 0.169 0.000 1.087 168 S CB 1.091 64.345 63.200 0.089 0.000 1.019 168 S HN 0.296 nan 8.310 nan 0.000 0.480 169 K N 2.285 122.630 120.400 -0.091 0.000 2.368 169 K HA 0.142 4.462 4.320 0.000 0.000 0.282 169 K C 0.098 176.534 176.600 -0.274 0.000 1.035 169 K CA 0.009 55.974 56.287 -0.537 0.000 0.973 169 K CB 0.421 32.633 32.500 -0.479 0.000 0.957 169 K HN 0.598 nan 8.250 nan 0.000 0.474 170 Q N 0.644 120.263 119.800 -0.302 0.000 2.162 170 Q HA 0.116 4.456 4.340 0.000 0.000 0.197 170 Q C 1.254 177.167 176.000 -0.145 0.000 1.013 170 Q CA -0.382 55.322 55.803 -0.165 0.000 1.040 170 Q CB 1.015 29.671 28.738 -0.137 0.000 1.114 170 Q HN 0.780 nan 8.270 nan 0.000 0.547 171 S N 0.294 115.933 115.700 -0.102 0.000 2.419 171 S HA -0.165 4.305 4.470 0.000 0.000 0.233 171 S C 1.071 175.609 174.600 -0.103 0.000 1.016 171 S CA 1.420 59.561 58.200 -0.098 0.000 0.974 171 S CB -0.490 62.653 63.200 -0.094 0.000 0.786 171 S HN 0.722 nan 8.310 nan 0.000 0.492 172 N N 1.590 120.226 118.700 -0.106 0.000 2.434 172 N HA 0.094 4.834 4.740 0.000 0.000 0.196 172 N C 0.211 175.651 175.510 -0.117 0.000 1.183 172 N CA 0.378 53.370 53.050 -0.097 0.000 0.849 172 N CB -1.183 37.256 38.487 -0.079 0.000 0.992 172 N HN 0.639 nan 8.380 nan 0.000 0.460 173 N N -1.680 116.936 118.700 -0.140 0.000 2.955 173 N HA -0.216 4.524 4.740 0.000 0.000 0.230 173 N C -0.766 174.635 175.510 -0.180 0.000 0.891 173 N CA 1.079 54.034 53.050 -0.159 0.000 1.002 173 N CB -0.649 37.759 38.487 -0.131 0.000 1.063 173 N HN 0.425 nan 8.380 nan 0.000 0.601 174 K N -0.178 120.127 120.400 -0.159 0.000 2.117 174 K HA 0.444 4.764 4.320 0.000 0.000 0.240 174 K C -0.623 175.762 176.600 -0.358 0.000 1.031 174 K CA 0.074 56.315 56.287 -0.077 0.000 0.909 174 K CB 0.437 32.913 32.500 -0.040 0.000 1.097 174 K HN 0.038 nan 8.250 nan 0.000 0.492 175 Y N -0.806 119.230 120.300 -0.440 0.000 2.570 175 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 175 Y C -0.396 175.012 175.900 -0.821 0.000 1.014 175 Y CA -1.029 56.679 58.100 -0.653 0.000 1.063 175 Y CB 2.244 40.161 38.460 -0.905 0.000 1.272 175 Y HN 0.590 nan 8.280 nan 0.000 0.477 176 A N 0.949 123.643 122.820 -0.210 0.000 2.435 176 A HA 0.993 5.313 4.320 0.000 0.000 0.304 176 A C -1.359 176.370 177.584 0.243 0.000 1.064 176 A CA -0.217 51.843 52.037 0.040 0.000 0.727 176 A CB 1.347 20.373 19.000 0.042 0.000 1.284 176 A HN 1.051 nan 8.150 nan 0.000 0.415 177 A N 0.382 123.415 122.820 0.355 0.000 2.602 177 A HA 0.941 5.261 4.320 0.000 0.000 0.290 177 A C -0.420 177.271 177.584 0.178 0.000 1.114 177 A CA 0.113 52.316 52.037 0.277 0.000 0.683 177 A CB 1.192 20.383 19.000 0.318 0.000 1.281 177 A HN 2.320 nan 8.150 nan 0.000 0.416 178 S N -0.465 115.323 115.700 0.147 0.000 2.564 178 S HA 0.850 5.320 4.470 0.000 0.000 0.274 178 S C -0.708 173.938 174.600 0.077 0.000 1.124 178 S CA -0.367 57.871 58.200 0.063 0.000 0.869 178 S CB 1.630 64.857 63.200 0.046 0.000 1.105 178 S HN 1.730 nan 8.310 nan 0.000 0.472 179 S N 0.565 116.255 115.700 -0.016 0.000 2.538 179 S HA 0.733 5.203 4.470 0.000 0.000 0.288 179 S C -2.107 172.548 174.600 0.090 0.000 1.108 179 S CA -0.532 57.783 58.200 0.192 0.000 0.971 179 S CB 0.652 64.065 63.200 0.356 0.000 1.041 179 S HN 0.617 nan 8.310 nan 0.000 0.483 180 Y N 2.942 123.370 120.300 0.214 0.000 2.350 180 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 180 Y C -0.412 175.315 175.900 -0.288 0.000 0.961 180 Y CA -0.863 57.247 58.100 0.016 0.000 1.100 180 Y CB 1.664 40.114 38.460 -0.016 0.000 1.179 180 Y HN 0.542 nan 8.280 nan 0.000 0.454 181 L N 3.231 124.127 121.223 -0.544 0.000 2.276 181 L HA 0.592 4.933 4.340 0.000 0.000 0.286 181 L C -0.540 176.074 176.870 -0.426 0.000 1.024 181 L CA -0.086 54.269 54.840 -0.810 0.000 0.826 181 L CB 0.916 42.009 42.059 -1.609 0.000 1.211 181 L HN 0.506 nan 8.230 nan 0.000 0.422 182 S N 6.041 121.579 115.700 -0.269 0.000 2.499 182 S HA 0.794 5.264 4.470 0.000 0.000 0.279 182 S C -0.425 174.079 174.600 -0.160 0.000 1.219 182 S CA -0.454 57.637 58.200 -0.182 0.000 1.062 182 S CB 0.729 63.859 63.200 -0.117 0.000 0.978 182 S HN 0.554 nan 8.310 nan 0.000 0.489 183 L N 1.582 122.720 121.223 -0.141 0.000 2.359 183 L HA 0.591 4.931 4.340 0.000 0.000 0.256 183 L C 0.297 177.149 176.870 -0.030 0.000 1.026 183 L CA -1.165 53.633 54.840 -0.070 0.000 0.828 183 L CB 2.108 44.117 42.059 -0.084 0.000 1.406 183 L HN 0.607 nan 8.230 nan 0.000 0.413 184 T N -3.309 111.262 114.554 0.028 0.000 2.904 184 T HA 0.272 4.622 4.350 0.000 0.000 0.290 184 T C -2.115 172.641 174.700 0.093 0.000 1.018 184 T CA -1.666 60.460 62.100 0.044 0.000 1.075 184 T CB 1.342 70.243 68.868 0.055 0.000 0.986 184 T HN 0.324 nan 8.240 nan 0.000 0.523 185 P HA -0.115 nan 4.420 nan 0.000 0.218 185 P C 1.603 179.023 177.300 0.200 0.000 1.146 185 P CA 0.803 64.002 63.100 0.166 0.000 0.813 185 P CB 0.129 31.896 31.700 0.111 0.000 0.778 186 E N -0.177 120.104 120.200 0.135 0.000 2.031 186 E HA -0.209 4.141 4.350 0.000 0.000 0.193 186 E C 2.055 178.747 176.600 0.153 0.000 0.994 186 E CA 1.332 57.801 56.400 0.114 0.000 0.800 186 E CB -0.398 29.349 29.700 0.079 0.000 0.752 186 E HN 0.403 nan 8.360 nan 0.000 0.447 187 Q N -0.330 119.586 119.800 0.195 0.000 2.135 187 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 187 Q C 2.044 178.313 176.000 0.449 0.000 0.981 187 Q CA 1.262 57.247 55.803 0.303 0.000 0.856 187 Q CB -0.347 28.555 28.738 0.273 0.000 0.902 187 Q HN 0.491 nan 8.270 nan 0.000 0.425 188 W N 1.976 123.351 121.300 0.125 0.000 2.332 188 W HA -0.233 4.427 4.660 0.000 0.000 0.321 188 W C 1.269 177.902 176.519 0.190 0.000 1.219 188 W CA 1.275 58.663 57.345 0.072 0.000 1.277 188 W CB 0.000 29.432 29.460 -0.047 0.000 1.161 188 W HN 0.009 nan 8.180 nan 0.000 0.476 189 K N 0.348 120.744 120.400 -0.006 0.000 2.439 189 K HA -0.058 4.262 4.320 0.000 0.000 0.197 189 K C 2.002 178.543 176.600 -0.098 0.000 1.041 189 K CA 1.142 57.325 56.287 -0.173 0.000 0.970 189 K CB -0.098 32.382 32.500 -0.034 0.000 0.773 189 K HN -0.046 nan 8.250 nan 0.000 0.479 190 S N -0.283 115.418 115.700 0.002 0.000 2.496 190 S HA 0.023 4.494 4.470 0.000 0.000 0.224 190 S C 0.068 174.541 174.600 -0.212 0.000 0.996 190 S CA 0.378 58.528 58.200 -0.083 0.000 0.927 190 S CB 0.010 63.158 63.200 -0.086 0.000 0.774 190 S HN 0.319 nan 8.310 nan 0.000 0.524 191 H N -0.275 118.782 119.070 -0.022 0.000 2.595 191 H HA 0.436 4.992 4.556 0.000 0.000 0.346 191 H C 1.101 176.358 175.328 -0.117 0.000 1.181 191 H CA -0.671 55.329 56.048 -0.079 0.000 1.242 191 H CB 0.855 30.512 29.762 -0.175 0.000 1.652 191 H HN -0.074 nan 8.280 nan 0.000 0.548 192 R N 0.403 120.913 120.500 0.015 0.000 2.090 192 R HA 0.064 4.404 4.340 0.000 0.000 0.228 192 R C -0.139 176.149 176.300 -0.020 0.000 1.110 192 R CA 1.153 57.236 56.100 -0.028 0.000 0.973 192 R CB 0.196 30.483 30.300 -0.023 0.000 0.869 192 R HN 0.596 nan 8.270 nan 0.000 0.440 193 S N -1.444 114.256 115.700 0.000 0.000 2.543 193 S HA 0.406 4.876 4.470 0.000 0.000 0.274 193 S C -1.522 173.096 174.600 0.029 0.000 1.149 193 S CA -1.106 57.132 58.200 0.063 0.000 0.866 193 S CB 1.033 64.262 63.200 0.047 0.000 1.111 193 S HN 0.072 nan 8.310 nan 0.000 0.457 194 Y N 0.826 121.219 120.300 0.155 0.000 2.468 194 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 194 Y C 0.344 176.360 175.900 0.193 0.000 1.021 194 Y CA -0.418 57.810 58.100 0.213 0.000 1.079 194 Y CB 2.627 41.309 38.460 0.370 0.000 1.226 194 Y HN 0.864 nan 8.280 nan 0.000 0.460 195 S N 0.998 116.869 115.700 0.286 0.000 2.521 195 S HA 0.391 4.861 4.470 0.000 0.000 0.295 195 S C -1.388 173.180 174.600 -0.053 0.000 1.098 195 S CA -0.745 57.515 58.200 0.100 0.000 0.999 195 S CB 1.504 64.714 63.200 0.017 0.000 1.034 195 S HN 0.752 nan 8.310 nan 0.000 0.483 196 c N 4.524 122.929 118.600 -0.326 0.000 2.255 196 c HA 0.625 5.195 4.570 0.000 0.000 0.326 196 c C -0.238 173.578 174.090 -0.457 0.000 1.258 196 c CA -0.380 55.473 56.329 -0.793 0.000 1.676 196 c CB -0.905 41.010 42.510 -0.991 0.000 2.314 196 c HN 0.951 nan 8.230 nan 0.000 0.509 197 Q N 4.748 124.306 119.800 -0.403 0.000 2.333 197 Q HA 0.750 5.090 4.340 0.000 0.000 0.267 197 Q C -1.594 174.260 176.000 -0.244 0.000 1.012 197 Q CA -0.732 54.920 55.803 -0.251 0.000 0.824 197 Q CB 1.686 30.331 28.738 -0.156 0.000 1.290 197 Q HN 0.481 nan 8.270 nan 0.000 0.449 198 V N 3.000 122.789 119.914 -0.208 0.000 2.378 198 V HA 0.351 4.471 4.120 0.000 0.000 0.288 198 V C -0.361 175.646 176.094 -0.146 0.000 1.016 198 V CA -0.511 61.666 62.300 -0.205 0.000 0.840 198 V CB 1.690 33.366 31.823 -0.245 0.000 0.994 198 V HN 0.926 nan 8.190 nan 0.000 0.431 199 T N 4.959 119.440 114.554 -0.122 0.000 2.744 199 T HA 0.367 4.717 4.350 0.000 0.000 0.291 199 T C -0.477 174.194 174.700 -0.049 0.000 0.957 199 T CA -0.088 61.966 62.100 -0.076 0.000 1.002 199 T CB 0.021 68.847 68.868 -0.069 0.000 0.919 199 T HN 0.706 nan 8.240 nan 0.000 0.468 200 H N 3.214 122.196 119.070 -0.146 0.000 2.823 200 H HA 0.142 4.698 4.556 0.000 0.000 0.332 200 H C -0.311 174.968 175.328 -0.082 0.000 0.980 200 H CA -0.456 55.506 56.048 -0.144 0.000 1.286 200 H CB 0.725 30.390 29.762 -0.161 0.000 1.541 200 H HN 0.661 nan 8.280 nan 0.000 0.521 201 E N 3.484 123.449 120.200 -0.392 0.000 2.360 201 E HA -0.209 4.141 4.350 0.000 0.000 0.238 201 E C 0.886 177.397 176.600 -0.149 0.000 1.186 201 E CA 1.076 57.286 56.400 -0.317 0.000 0.719 201 E CB -1.615 27.822 29.700 -0.439 0.000 1.236 201 E HN 1.147 nan 8.360 nan 0.000 0.386 202 G N -0.238 108.500 108.800 -0.104 0.000 2.155 202 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 202 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 202 G C 0.086 174.962 174.900 -0.040 0.000 0.983 202 G CA 0.686 45.749 45.100 -0.062 0.000 0.676 202 G HN 0.424 nan 8.290 nan 0.000 0.528 203 N N -0.577 118.105 118.700 -0.030 0.000 2.335 203 N HA 0.696 5.436 4.740 0.000 0.000 0.304 203 N C -0.749 174.750 175.510 -0.018 0.000 1.135 203 N CA -0.291 52.751 53.050 -0.013 0.000 0.817 203 N CB 1.611 40.102 38.487 0.008 0.000 1.294 203 N HN 0.051 nan 8.380 nan 0.000 0.497 204 T N 0.789 115.326 114.554 -0.028 0.000 2.809 204 T HA 0.420 4.770 4.350 0.000 0.000 0.284 204 T C -0.654 174.015 174.700 -0.051 0.000 0.992 204 T CA -0.487 61.585 62.100 -0.047 0.000 0.957 204 T CB 0.982 69.818 68.868 -0.053 0.000 0.942 204 T HN 0.043 nan 8.240 nan 0.000 0.439 205 V N 3.388 123.261 119.914 -0.070 0.000 2.532 205 V HA 0.618 4.738 4.120 0.000 0.000 0.295 205 V C 0.085 176.117 176.094 -0.103 0.000 1.041 205 V CA -0.661 61.594 62.300 -0.075 0.000 0.926 205 V CB 1.708 33.483 31.823 -0.079 0.000 0.992 205 V HN 0.911 nan 8.190 nan 0.000 0.457 206 E N 3.759 123.903 120.200 -0.093 0.000 2.314 206 E HA 0.571 4.921 4.350 0.000 0.000 0.272 206 E C -1.527 175.014 176.600 -0.098 0.000 0.884 206 E CA -0.883 55.452 56.400 -0.108 0.000 0.753 206 E CB 1.931 31.581 29.700 -0.083 0.000 1.213 206 E HN 0.452 nan 8.360 nan 0.000 0.432 207 K N 1.733 122.063 120.400 -0.118 0.000 2.385 207 K HA 0.563 4.883 4.320 0.000 0.000 0.248 207 K C -1.203 175.366 176.600 -0.053 0.000 0.955 207 K CA -0.828 55.405 56.287 -0.090 0.000 0.816 207 K CB 2.245 34.675 32.500 -0.118 0.000 1.250 207 K HN 0.619 nan 8.250 nan 0.000 0.434 208 T N 0.523 115.074 114.554 -0.006 0.000 2.912 208 T HA 0.540 4.891 4.350 0.000 0.000 0.299 208 T C -0.790 173.972 174.700 0.103 0.000 1.052 208 T CA -0.740 61.395 62.100 0.057 0.000 0.996 208 T CB 1.693 70.585 68.868 0.041 0.000 1.070 208 T HN 0.402 nan 8.240 nan 0.000 0.465 209 V N -0.532 119.504 119.914 0.205 0.000 3.040 209 V HA 1.066 5.186 4.120 0.000 0.000 0.312 209 V C -0.879 175.398 176.094 0.305 0.000 1.115 209 V CA -1.328 61.134 62.300 0.271 0.000 0.998 209 V CB 1.622 33.662 31.823 0.362 0.000 1.042 209 V HN 1.147 nan 8.190 nan 0.000 0.433 210 A N 2.951 125.911 122.820 0.232 0.000 2.374 210 A HA 0.900 5.220 4.320 0.000 0.000 0.305 210 A C -1.974 175.559 177.584 -0.086 0.000 1.053 210 A CA -1.703 50.360 52.037 0.043 0.000 0.726 210 A CB 1.680 20.695 19.000 0.026 0.000 1.229 210 A HN 0.673 nan 8.150 nan 0.000 0.431 211 P HA -0.149 nan 4.420 nan 0.000 0.216 211 P C 1.151 178.348 177.300 -0.172 0.000 1.154 211 P CA 1.910 64.568 63.100 -0.737 0.000 0.865 211 P CB 0.085 31.227 31.700 -0.931 0.000 0.789 212 T N 0.000 114.480 114.554 -0.123 0.000 3.816 212 T HA 0.000 4.350 4.350 0.000 0.000 0.228 212 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 212 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658