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 3hae_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIIRPSGV PDRFSGSKSG NTASLTISGL QAEDEAHYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA P 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 0.000 175.899 176.000 -0.168 0.000 1.003 1 Q CA 0.000 55.604 55.803 -0.331 0.000 1.022 1 Q CB 0.000 28.483 28.738 -0.425 0.000 1.108 2 S N -0.299 115.315 115.700 -0.144 0.000 2.668 2 S HA 0.221 4.694 4.470 0.005 0.000 0.789 2 S C -0.025 174.592 174.600 0.028 0.000 0.773 2 S CA 1.480 59.661 58.200 -0.032 0.000 1.581 2 S CB -1.154 62.039 63.200 -0.011 0.000 1.142 2 S HN 1.201 nan 8.310 nan 0.000 0.230 3 E N 1.561 121.785 120.200 0.041 0.000 3.435 3 E HA -0.271 4.082 4.350 0.005 0.000 0.225 3 E C 0.583 177.238 176.600 0.091 0.000 1.097 3 E CA 0.848 57.286 56.400 0.064 0.000 2.075 3 E CB -1.897 27.836 29.700 0.055 0.000 1.728 3 E HN 1.830 nan 8.360 nan 0.000 0.480 4 L N -1.195 120.078 121.223 0.082 0.000 3.982 4 L HA -0.270 4.073 4.340 0.005 0.000 0.053 4 L C 0.331 177.255 176.870 0.089 0.000 4.145 4 L CA 3.693 58.583 54.840 0.084 0.000 0.834 4 L CB -2.322 39.788 42.059 0.086 0.000 3.418 4 L HN 1.182 nan 8.230 nan 0.000 0.928 5 T N 0.049 114.668 114.554 0.108 0.000 1.903 5 T HA 0.065 4.418 4.350 0.005 0.000 0.615 5 T C -0.538 174.234 174.700 0.120 0.000 0.914 5 T CA 0.477 62.639 62.100 0.103 0.000 3.257 5 T CB -0.855 68.062 68.868 0.082 0.000 1.946 5 T HN 0.638 nan 8.240 nan 0.000 0.490 6 Q N 2.306 122.186 119.800 0.132 0.000 2.433 6 Q HA 0.652 4.995 4.340 0.005 0.000 0.279 6 Q C -2.442 173.628 176.000 0.118 0.000 1.105 6 Q CA -2.513 53.382 55.803 0.153 0.000 0.815 6 Q CB 1.977 30.831 28.738 0.193 0.000 1.403 6 Q HN 0.313 nan 8.270 nan 0.000 0.435 7 P HA -0.070 nan 4.420 nan 0.000 0.267 7 P C -0.078 177.267 177.300 0.075 0.000 1.200 7 P CA 0.213 63.360 63.100 0.078 0.000 0.772 7 P CB 0.925 32.664 31.700 0.065 0.000 0.855 8 R N 2.194 122.732 120.500 0.063 0.000 2.103 8 R HA -0.117 4.226 4.340 0.005 0.000 0.242 8 R C 0.416 176.747 176.300 0.051 0.000 1.142 8 R CA 1.903 58.040 56.100 0.061 0.000 0.960 8 R CB -0.229 30.103 30.300 0.054 0.000 0.858 8 R HN 0.543 nan 8.270 nan 0.000 0.439 9 S N -0.786 114.939 115.700 0.040 0.000 2.584 9 S HA 0.414 4.887 4.470 0.005 0.000 0.280 9 S C -1.278 173.334 174.600 0.020 0.000 1.162 9 S CA -0.446 57.769 58.200 0.024 0.000 0.951 9 S CB 1.322 64.534 63.200 0.020 0.000 1.108 9 S HN 0.388 nan 8.310 nan 0.000 0.464 10 V N 2.720 122.641 119.914 0.012 0.000 2.769 10 V HA 1.033 5.156 4.120 0.005 0.000 0.312 10 V C -0.333 175.759 176.094 -0.004 0.000 1.061 10 V CA -0.006 62.294 62.300 0.000 0.000 0.931 10 V CB 1.612 33.426 31.823 -0.015 0.000 1.010 10 V HN 1.255 nan 8.190 nan 0.000 0.433 11 S N 2.958 118.656 115.700 -0.003 0.000 2.599 11 S HA 1.041 5.514 4.470 0.005 0.000 0.294 11 S C -0.162 174.432 174.600 -0.010 0.000 1.094 11 S CA -0.114 58.087 58.200 0.002 0.000 0.931 11 S CB 1.704 64.916 63.200 0.019 0.000 1.093 11 S HN 2.206 nan 8.310 nan 0.000 0.488 12 G N 0.324 109.119 108.800 -0.009 0.000 2.623 12 G HA2 0.566 4.530 3.960 0.005 0.000 0.290 12 G HA3 0.566 4.530 3.960 0.005 0.000 0.290 12 G C -1.165 173.727 174.900 -0.013 0.000 1.437 12 G CA -0.743 44.346 45.100 -0.018 0.000 0.798 12 G HN 0.814 nan 8.290 nan 0.000 0.488 13 S N 0.737 116.427 115.700 -0.017 0.000 2.632 13 S HA 0.584 5.057 4.470 0.005 0.000 0.267 13 S C -2.372 172.213 174.600 -0.026 0.000 1.276 13 S CA -0.722 57.468 58.200 -0.015 0.000 0.998 13 S CB 1.346 64.538 63.200 -0.013 0.000 0.953 13 S HN 0.415 nan 8.310 nan 0.000 0.547 14 P HA 0.202 nan 4.420 nan 0.000 0.265 14 P C 0.928 178.208 177.300 -0.035 0.000 1.193 14 P CA 0.905 63.989 63.100 -0.028 0.000 0.765 14 P CB 0.183 31.869 31.700 -0.023 0.000 0.823 15 G N 1.486 110.259 108.800 -0.045 0.000 2.284 15 G HA2 -0.264 3.700 3.960 0.005 0.000 0.247 15 G HA3 -0.264 3.700 3.960 0.005 0.000 0.247 15 G C 0.298 175.162 174.900 -0.060 0.000 1.012 15 G CA -0.209 44.862 45.100 -0.050 0.000 0.618 15 G HN 0.572 nan 8.290 nan 0.000 0.521 16 Q N 0.656 120.420 119.800 -0.059 0.000 2.443 16 Q HA 0.546 4.889 4.340 0.005 0.000 0.232 16 Q C 0.202 176.148 176.000 -0.089 0.000 1.026 16 Q CA 0.232 55.997 55.803 -0.064 0.000 0.924 16 Q CB 0.715 29.422 28.738 -0.052 0.000 1.256 16 Q HN 0.294 nan 8.270 nan 0.000 0.519 17 S N 0.288 115.935 115.700 -0.089 0.000 2.586 17 S HA 0.457 4.930 4.470 0.005 0.000 0.274 17 S C -0.575 173.958 174.600 -0.112 0.000 1.281 17 S CA -0.782 57.350 58.200 -0.114 0.000 1.035 17 S CB 0.978 64.118 63.200 -0.100 0.000 0.962 17 S HN 0.422 nan 8.310 nan 0.000 0.512 18 V N 0.709 120.534 119.914 -0.147 0.000 2.925 18 V HA 0.866 4.989 4.120 0.005 0.000 0.311 18 V C -0.674 175.319 176.094 -0.169 0.000 1.104 18 V CA -0.660 61.558 62.300 -0.136 0.000 0.954 18 V CB 1.897 33.643 31.823 -0.129 0.000 1.022 18 V HN 0.720 nan 8.190 nan 0.000 0.427 19 T N 4.845 119.320 114.554 -0.133 0.000 2.861 19 T HA 0.720 5.073 4.350 0.005 0.000 0.287 19 T C -0.459 174.174 174.700 -0.111 0.000 1.003 19 T CA -0.176 61.840 62.100 -0.141 0.000 0.977 19 T CB 1.439 70.252 68.868 -0.090 0.000 0.996 19 T HN 0.709 nan 8.240 nan 0.000 0.448 20 I N 3.166 123.645 120.570 -0.151 0.000 2.382 20 I HA 0.302 4.475 4.170 0.005 0.000 0.285 20 I C 0.836 177.015 176.117 0.103 0.000 1.007 20 I CA -0.736 60.542 61.300 -0.036 0.000 1.142 20 I CB 1.460 39.419 38.000 -0.069 0.000 1.289 20 I HN 0.708 nan 8.210 nan 0.000 0.453 21 S N 4.885 120.676 115.700 0.151 0.000 2.614 21 S HA 0.441 4.915 4.470 0.005 0.000 0.265 21 S C -0.296 174.501 174.600 0.328 0.000 1.303 21 S CA -0.564 57.764 58.200 0.213 0.000 1.000 21 S CB 1.760 65.038 63.200 0.131 0.000 0.935 21 S HN 0.795 nan 8.310 nan 0.000 0.551 22 c N 2.644 121.427 118.600 0.305 0.000 2.727 22 c HA 0.693 5.266 4.570 0.005 0.000 0.369 22 c C -0.383 173.791 174.090 0.141 0.000 1.067 22 c CA 0.141 56.602 56.329 0.218 0.000 1.273 22 c CB 0.108 42.707 42.510 0.148 0.000 1.778 22 c HN 1.175 nan 8.230 nan 0.000 0.467 23 T N 3.557 118.176 114.554 0.108 0.000 2.829 23 T HA 0.846 5.200 4.350 0.005 0.000 0.280 23 T C 0.396 175.135 174.700 0.066 0.000 0.999 23 T CA 0.670 62.821 62.100 0.085 0.000 0.983 23 T CB 1.521 70.436 68.868 0.080 0.000 0.968 23 T HN 1.400 nan 8.240 nan 0.000 0.446 24 G N 2.284 111.118 108.800 0.056 0.000 3.310 24 G HA2 0.762 4.725 3.960 0.005 0.000 0.174 24 G HA3 0.762 4.725 3.960 0.005 0.000 0.174 24 G C -0.252 174.671 174.900 0.038 0.000 1.097 24 G CA -0.002 45.126 45.100 0.047 0.000 0.795 24 G HN 1.146 nan 8.290 nan 0.000 0.670 25 T N -2.679 111.894 114.554 0.031 0.000 2.864 25 T HA 0.486 4.839 4.350 0.005 0.000 0.289 25 T C 1.189 175.894 174.700 0.009 0.000 1.082 25 T CA 0.588 62.700 62.100 0.020 0.000 1.009 25 T CB 1.331 70.210 68.868 0.018 0.000 1.234 25 T HN 1.004 nan 8.240 nan 0.000 0.526 26 S N -0.783 114.914 115.700 -0.005 0.000 2.595 26 S HA -0.041 4.432 4.470 0.005 0.000 0.235 26 S C 1.610 176.183 174.600 -0.046 0.000 0.974 26 S CA 0.430 58.614 58.200 -0.026 0.000 0.942 26 S CB -0.455 62.725 63.200 -0.032 0.000 0.766 26 S HN 0.729 nan 8.310 nan 0.000 0.536 27 R N 1.275 121.760 120.500 -0.024 0.000 2.250 27 R HA 0.157 4.500 4.340 0.005 0.000 0.194 27 R C 0.961 177.269 176.300 0.014 0.000 0.927 27 R CA 1.259 57.342 56.100 -0.029 0.000 1.052 27 R CB 0.211 30.500 30.300 -0.018 0.000 1.055 27 R HN 0.602 nan 8.270 nan 0.000 0.537 28 D N -1.450 118.963 120.400 0.022 0.000 3.013 28 D HA -0.012 4.632 4.640 0.005 0.000 0.256 28 D C 1.396 177.779 176.300 0.137 0.000 1.573 28 D CA 0.232 54.251 54.000 0.033 0.000 1.197 28 D CB -0.635 40.124 40.800 -0.068 0.000 1.041 28 D HN -0.100 nan 8.370 nan 0.000 0.304 29 V N 0.568 120.527 119.914 0.075 0.000 2.759 29 V HA 0.078 4.201 4.120 0.005 0.000 0.256 29 V C 2.189 178.326 176.094 0.072 0.000 1.080 29 V CA 1.995 64.346 62.300 0.086 0.000 1.101 29 V CB -0.633 31.228 31.823 0.064 0.000 0.698 29 V HN 0.548 nan 8.190 nan 0.000 0.477 30 G N -0.797 108.028 108.800 0.042 0.000 2.887 30 G HA2 0.154 4.117 3.960 0.005 0.000 0.211 30 G HA3 0.154 4.117 3.960 0.005 0.000 0.211 30 G C 1.404 176.276 174.900 -0.046 0.000 1.152 30 G CA 0.647 45.749 45.100 0.004 0.000 0.769 30 G HN 0.540 nan 8.290 nan 0.000 0.541 31 G N -0.576 108.198 108.800 -0.043 0.000 2.492 31 G HA2 0.324 4.287 3.960 0.005 0.000 0.214 31 G HA3 0.324 4.287 3.960 0.005 0.000 0.214 31 G C 0.148 174.781 174.900 -0.445 0.000 1.147 31 G CA 0.183 45.117 45.100 -0.276 0.000 0.809 31 G HN 0.372 nan 8.290 nan 0.000 0.533 32 Y N -1.621 118.641 120.300 -0.063 0.000 2.588 32 Y HA 0.418 4.971 4.550 0.004 0.000 0.343 32 Y C -0.602 175.207 175.900 -0.152 0.000 1.065 32 Y CA -1.331 56.697 58.100 -0.120 0.000 1.038 32 Y CB 1.367 39.815 38.460 -0.019 0.000 1.297 32 Y HN -0.228 nan 8.280 nan 0.000 0.467 33 N N 1.512 120.114 118.700 -0.162 0.000 3.250 33 N HA 0.141 4.884 4.740 0.005 0.000 0.307 33 N C -1.665 173.770 175.510 -0.125 0.000 1.355 33 N CA -0.063 52.913 53.050 -0.122 0.000 1.192 33 N CB -0.398 38.016 38.487 -0.122 0.000 1.478 33 N HN 0.444 nan 8.380 nan 0.000 0.543 34 Y N -0.628 119.816 120.300 0.239 0.000 2.662 34 Y HA 0.351 4.903 4.550 0.004 0.000 0.358 34 Y C -0.101 175.947 175.900 0.247 0.000 1.041 34 Y CA -0.842 57.398 58.100 0.233 0.000 1.184 34 Y CB 0.452 39.052 38.460 0.233 0.000 1.114 34 Y HN -0.209 nan 8.280 nan 0.000 0.650 35 V N 1.447 121.562 119.914 0.335 0.000 2.581 35 V HA 0.747 4.871 4.120 0.005 0.000 0.303 35 V C -0.133 176.084 176.094 0.204 0.000 1.041 35 V CA -0.601 61.840 62.300 0.235 0.000 0.907 35 V CB 2.083 33.991 31.823 0.141 0.000 0.994 35 V HN 0.536 nan 8.190 nan 0.000 0.442 36 S N 2.043 117.812 115.700 0.116 0.000 2.569 36 S HA 0.714 5.187 4.470 0.005 0.000 0.280 36 S C -1.669 172.775 174.600 -0.261 0.000 1.111 36 S CA -0.739 57.423 58.200 -0.063 0.000 0.887 36 S CB 1.674 64.696 63.200 -0.296 0.000 1.095 36 S HN 0.604 nan 8.310 nan 0.000 0.476 37 W N 0.975 122.169 121.300 -0.177 0.000 2.666 37 W HA 0.668 5.331 4.660 0.004 0.000 0.334 37 W C -1.105 175.252 176.519 -0.271 0.000 1.051 37 W CA -0.537 56.785 57.345 -0.039 0.000 1.224 37 W CB 0.772 30.291 29.460 0.100 0.000 1.405 37 W HN 0.593 nan 8.180 nan 0.000 0.513 38 Y N 0.830 121.390 120.300 0.433 0.000 2.509 38 Y HA 0.418 4.972 4.550 0.006 0.000 0.341 38 Y C 0.101 176.167 175.900 0.275 0.000 1.038 38 Y CA -1.350 56.920 58.100 0.284 0.000 1.089 38 Y CB 1.728 40.322 38.460 0.223 0.000 1.241 38 Y HN 0.297 nan 8.280 nan 0.000 0.468 39 Q N 2.392 122.320 119.800 0.215 0.000 2.312 39 Q HA 0.391 4.735 4.340 0.005 0.000 0.263 39 Q C -1.547 174.392 176.000 -0.102 0.000 0.995 39 Q CA -0.836 54.855 55.803 -0.188 0.000 0.853 39 Q CB 1.840 30.425 28.738 -0.256 0.000 1.300 39 Q HN 0.788 nan 8.270 nan 0.000 0.448 40 Q N 2.558 122.242 119.800 -0.192 0.000 2.274 40 Q HA 0.273 4.616 4.340 0.005 0.000 0.268 40 Q C -1.608 174.308 176.000 -0.140 0.000 1.015 40 Q CA -0.515 55.249 55.803 -0.065 0.000 0.775 40 Q CB 1.338 30.108 28.738 0.053 0.000 1.256 40 Q HN 0.777 nan 8.270 nan 0.000 0.442 41 H N 2.340 121.402 119.070 -0.013 0.000 2.488 41 H HA 0.343 4.902 4.556 0.005 0.000 0.347 41 H C -2.149 173.186 175.328 0.012 0.000 1.174 41 H CA -1.629 54.422 56.048 0.007 0.000 1.307 41 H CB 0.901 30.657 29.762 -0.010 0.000 1.517 41 H HN 0.419 nan 8.280 nan 0.000 0.554 42 P HA 0.018 nan 4.420 nan 0.000 0.260 42 P C 0.331 177.653 177.300 0.037 0.000 1.185 42 P CA 0.860 64.004 63.100 0.074 0.000 0.763 42 P CB 0.230 31.962 31.700 0.053 0.000 0.776 43 G N 1.900 110.705 108.800 0.009 0.000 2.323 43 G HA2 -0.292 3.671 3.960 0.005 0.000 0.292 43 G HA3 -0.292 3.671 3.960 0.005 0.000 0.292 43 G C -0.046 174.853 174.900 -0.001 0.000 1.040 43 G CA 0.239 45.337 45.100 -0.004 0.000 0.942 43 G HN 0.612 nan 8.290 nan 0.000 0.506 44 K N -0.803 119.600 120.400 0.005 0.000 2.508 44 K HA 0.737 5.060 4.320 0.005 0.000 0.260 44 K C 0.429 177.024 176.600 -0.008 0.000 0.949 44 K CA -0.236 56.055 56.287 0.008 0.000 0.834 44 K CB 1.669 34.193 32.500 0.040 0.000 1.365 44 K HN 0.698 nan 8.250 nan 0.000 0.437 45 A N 3.191 126.000 122.820 -0.018 0.000 2.445 45 A HA 0.331 4.654 4.320 0.005 0.000 0.242 45 A C -2.246 175.321 177.584 -0.029 0.000 1.075 45 A CA -0.766 51.246 52.037 -0.041 0.000 0.777 45 A CB -0.531 18.445 19.000 -0.040 0.000 1.013 45 A HN 0.443 nan 8.150 nan 0.000 0.493 46 P HA 0.098 nan 4.420 nan 0.000 0.269 46 P C -0.437 176.889 177.300 0.043 0.000 1.205 46 P CA 0.251 63.335 63.100 -0.026 0.000 0.780 46 P CB 0.380 31.988 31.700 -0.155 0.000 0.858 47 K N 2.082 122.556 120.400 0.123 0.000 2.427 47 K HA 0.430 4.753 4.320 0.005 0.000 0.252 47 K C -1.421 175.292 176.600 0.188 0.000 0.931 47 K CA -0.975 55.382 56.287 0.117 0.000 0.793 47 K CB 1.309 33.844 32.500 0.059 0.000 1.211 47 K HN 0.291 nan 8.250 nan 0.000 0.426 48 L N 6.501 127.794 121.223 0.116 0.000 2.281 48 L HA 0.297 4.641 4.340 0.005 0.000 0.285 48 L C 0.560 177.392 176.870 -0.065 0.000 1.074 48 L CA 0.215 55.027 54.840 -0.046 0.000 0.817 48 L CB 0.589 42.571 42.059 -0.129 0.000 1.168 48 L HN 0.779 nan 8.230 nan 0.000 0.434 49 I N 2.919 123.445 120.570 -0.074 0.000 4.187 49 I HA 0.371 4.544 4.170 0.005 0.000 0.326 49 I C -0.083 176.025 176.117 -0.015 0.000 1.302 49 I CA -0.058 61.193 61.300 -0.081 0.000 1.196 49 I CB 0.382 38.273 38.000 -0.182 0.000 1.095 49 I HN 0.278 nan 8.210 nan 0.000 0.411 50 I N 1.760 122.355 120.570 0.041 0.000 2.827 50 I HA 0.430 4.603 4.170 0.005 0.000 0.298 50 I C -1.208 174.967 176.117 0.096 0.000 1.235 50 I CA -0.362 60.994 61.300 0.094 0.000 1.021 50 I CB 2.026 40.182 38.000 0.259 0.000 1.259 50 I HN 0.312 nan 8.210 nan 0.000 0.427 51 H N 1.081 120.168 119.070 0.029 0.000 3.046 51 H HA 0.537 5.095 4.556 0.004 0.000 0.361 51 H C -0.961 174.427 175.328 0.100 0.000 1.235 51 H CA -0.638 55.419 56.048 0.014 0.000 1.146 51 H CB 1.578 31.299 29.762 -0.068 0.000 1.859 51 H HN 0.478 nan 8.280 nan 0.000 0.548 52 D N 1.328 121.875 120.400 0.244 0.000 2.835 52 D HA -0.191 4.452 4.640 0.005 0.000 0.230 52 D C 0.765 177.148 176.300 0.139 0.000 1.130 52 D CA 1.169 55.320 54.000 0.252 0.000 0.738 52 D CB -1.173 39.761 40.800 0.224 0.000 1.090 52 D HN 0.742 nan 8.370 nan 0.000 0.433 53 V N -2.142 117.872 119.914 0.166 0.000 0.481 53 V HA -0.429 3.695 4.120 0.005 0.000 0.092 53 V C 1.901 178.075 176.094 0.132 0.000 2.400 53 V CA 2.797 65.197 62.300 0.166 0.000 3.646 53 V CB -1.569 30.330 31.823 0.126 0.000 0.927 53 V HN 0.571 nan 8.190 nan 0.000 0.973 54 I N -3.010 117.586 120.570 0.044 0.000 4.338 54 I HA 0.362 4.535 4.170 0.005 0.000 0.315 54 I C 0.803 176.880 176.117 -0.068 0.000 1.262 54 I CA -0.113 61.191 61.300 0.006 0.000 1.298 54 I CB 0.549 38.554 38.000 0.009 0.000 1.257 54 I HN 0.243 nan 8.210 nan 0.000 0.444 55 I N 4.039 124.492 120.570 -0.195 0.000 2.618 55 I HA 0.156 4.329 4.170 0.005 0.000 0.284 55 I C 0.417 176.363 176.117 -0.285 0.000 1.146 55 I CA 0.446 61.560 61.300 -0.309 0.000 1.425 55 I CB -0.123 37.520 38.000 -0.594 0.000 1.383 55 I HN 0.322 nan 8.210 nan 0.000 0.562 56 R N 6.970 127.410 120.500 -0.101 0.000 2.312 56 R HA 0.421 4.764 4.340 0.005 0.000 0.311 56 R C -2.223 174.117 176.300 0.067 0.000 1.004 56 R CA -1.680 54.415 56.100 -0.008 0.000 0.902 56 R CB 0.555 30.870 30.300 0.026 0.000 1.073 56 R HN 0.421 nan 8.270 nan 0.000 0.457 57 P HA -0.079 nan 4.420 nan 0.000 0.266 57 P C -0.119 177.218 177.300 0.061 0.000 1.195 57 P CA -0.009 63.166 63.100 0.125 0.000 0.768 57 P CB 0.777 32.519 31.700 0.071 0.000 0.838 58 S N 1.742 117.474 115.700 0.053 0.000 2.575 58 S HA 0.305 4.778 4.470 0.005 0.000 0.295 58 S C 1.263 175.876 174.600 0.022 0.000 1.267 58 S CA 1.086 59.306 58.200 0.033 0.000 1.074 58 S CB -1.058 62.158 63.200 0.026 0.000 0.829 58 S HN 0.887 nan 8.310 nan 0.000 0.497 59 G N 3.845 112.658 108.800 0.022 0.000 3.038 59 G HA2 -0.191 3.772 3.960 0.005 0.000 0.197 59 G HA3 -0.191 3.772 3.960 0.005 0.000 0.197 59 G C -0.081 174.831 174.900 0.020 0.000 1.925 59 G CA -0.241 44.869 45.100 0.016 0.000 1.405 59 G HN 1.176 nan 8.290 nan 0.000 0.524 60 V N 4.466 124.387 119.914 0.012 0.000 2.673 60 V HA 0.371 4.494 4.120 0.005 0.000 0.303 60 V C -1.283 174.853 176.094 0.070 0.000 1.046 60 V CA -0.412 61.890 62.300 0.004 0.000 1.126 60 V CB 0.719 32.508 31.823 -0.057 0.000 0.934 60 V HN 0.399 nan 8.190 nan 0.000 0.487 61 P HA 0.009 nan 4.420 nan 0.000 0.267 61 P C 0.579 178.025 177.300 0.243 0.000 1.201 61 P CA 0.003 63.232 63.100 0.215 0.000 0.775 61 P CB 0.447 32.345 31.700 0.330 0.000 0.854 62 D N 1.507 121.985 120.400 0.131 0.000 2.263 62 D HA -0.138 4.505 4.640 0.005 0.000 0.208 62 D C 1.188 177.510 176.300 0.037 0.000 0.971 62 D CA 1.064 55.108 54.000 0.074 0.000 0.867 62 D CB 0.138 40.958 40.800 0.034 0.000 0.929 62 D HN 0.351 nan 8.370 nan 0.000 0.492 63 R N -1.187 119.308 120.500 -0.008 0.000 2.334 63 R HA 0.200 4.543 4.340 0.005 0.000 0.220 63 R C -0.163 175.926 176.300 -0.351 0.000 0.917 63 R CA -0.160 55.831 56.100 -0.182 0.000 1.073 63 R CB -0.320 29.824 30.300 -0.259 0.000 1.056 63 R HN 0.014 nan 8.270 nan 0.000 0.506 64 F N 1.463 121.375 119.950 -0.063 0.000 2.420 64 F HA 0.403 4.933 4.527 0.004 0.000 0.342 64 F C 0.278 176.017 175.800 -0.102 0.000 1.113 64 F CA -0.499 57.442 58.000 -0.099 0.000 1.059 64 F CB 1.758 40.719 39.000 -0.066 0.000 1.128 64 F HN -0.040 nan 8.300 nan 0.000 0.475 65 S N 0.869 116.570 115.700 0.002 0.000 2.536 65 S HA 0.813 5.286 4.470 0.005 0.000 0.271 65 S C -0.461 174.086 174.600 -0.089 0.000 1.134 65 S CA -1.081 57.102 58.200 -0.028 0.000 0.897 65 S CB 1.533 64.708 63.200 -0.041 0.000 1.094 65 S HN 0.871 nan 8.310 nan 0.000 0.473 66 G N 0.565 109.345 108.800 -0.034 0.000 2.434 66 G HA2 0.769 4.732 3.960 0.005 0.000 0.330 66 G HA3 0.769 4.732 3.960 0.005 0.000 0.330 66 G C -0.424 174.509 174.900 0.055 0.000 1.155 66 G CA -0.363 44.747 45.100 0.017 0.000 0.917 66 G HN 1.580 nan 8.290 nan 0.000 0.493 67 S N -0.622 115.145 115.700 0.111 0.000 2.636 67 S HA 0.759 5.232 4.470 0.005 0.000 0.266 67 S C -1.206 173.482 174.600 0.148 0.000 1.147 67 S CA -0.771 57.486 58.200 0.095 0.000 0.815 67 S CB 2.082 65.310 63.200 0.047 0.000 1.119 67 S HN 1.321 nan 8.310 nan 0.000 0.470 68 K N -0.122 120.343 120.400 0.109 0.000 2.598 68 K HA 0.653 4.977 4.320 0.005 0.000 0.271 68 K C -2.080 174.562 176.600 0.071 0.000 0.947 68 K CA -0.402 55.952 56.287 0.111 0.000 0.854 68 K CB 1.582 34.155 32.500 0.122 0.000 1.401 68 K HN 0.917 nan 8.250 nan 0.000 0.415 69 S N 1.874 117.612 115.700 0.064 0.000 2.614 69 S HA 0.550 5.023 4.470 0.005 0.000 0.259 69 S C 0.194 174.819 174.600 0.041 0.000 1.118 69 S CA 0.629 58.855 58.200 0.043 0.000 1.065 69 S CB 0.514 63.737 63.200 0.039 0.000 1.121 69 S HN 1.441 nan 8.310 nan 0.000 0.458 70 G N 5.340 114.157 108.800 0.029 0.000 2.591 70 G HA2 -0.339 3.625 3.960 0.005 0.000 0.298 70 G HA3 -0.339 3.625 3.960 0.005 0.000 0.298 70 G C 0.390 175.310 174.900 0.033 0.000 1.195 70 G CA 0.730 45.845 45.100 0.024 0.000 0.989 70 G HN 0.810 nan 8.290 nan 0.000 0.551 71 N N 0.582 119.304 118.700 0.036 0.000 2.270 71 N HA 0.292 5.035 4.740 0.005 0.000 0.198 71 N C -0.152 175.395 175.510 0.062 0.000 1.117 71 N CA 0.519 53.595 53.050 0.043 0.000 0.845 71 N CB 0.532 39.039 38.487 0.034 0.000 0.980 71 N HN 0.419 nan 8.380 nan 0.000 0.486 72 T N 0.713 115.310 114.554 0.072 0.000 2.824 72 T HA 0.612 4.965 4.350 0.005 0.000 0.280 72 T C -0.289 174.491 174.700 0.133 0.000 0.995 72 T CA -0.641 61.520 62.100 0.100 0.000 1.009 72 T CB 1.825 70.749 68.868 0.094 0.000 0.955 72 T HN 0.068 nan 8.240 nan 0.000 0.452 73 A N 2.483 125.418 122.820 0.191 0.000 2.320 73 A HA 0.870 5.193 4.320 0.005 0.000 0.334 73 A C -0.176 177.658 177.584 0.417 0.000 1.147 73 A CA -0.627 51.583 52.037 0.288 0.000 0.820 73 A CB 1.062 20.246 19.000 0.307 0.000 1.218 73 A HN 0.729 nan 8.150 nan 0.000 0.482 74 S N -0.357 115.566 115.700 0.371 0.000 2.569 74 S HA 0.665 5.138 4.470 0.005 0.000 0.280 74 S C -1.399 173.142 174.600 -0.097 0.000 1.111 74 S CA -0.430 57.885 58.200 0.192 0.000 0.887 74 S CB 1.579 64.818 63.200 0.065 0.000 1.095 74 S HN 0.862 nan 8.310 nan 0.000 0.476 75 L N 2.154 123.052 121.223 -0.542 0.000 2.343 75 L HA 0.582 4.925 4.340 0.005 0.000 0.278 75 L C -0.688 175.913 176.870 -0.449 0.000 0.996 75 L CA 0.215 54.582 54.840 -0.788 0.000 0.831 75 L CB 1.476 42.607 42.059 -1.547 0.000 1.232 75 L HN 0.641 nan 8.230 nan 0.000 0.413 76 T N 6.237 120.611 114.554 -0.300 0.000 2.799 76 T HA 0.553 4.906 4.350 0.005 0.000 0.286 76 T C 0.006 174.520 174.700 -0.310 0.000 0.973 76 T CA -0.028 61.919 62.100 -0.255 0.000 1.035 76 T CB 0.625 69.388 68.868 -0.174 0.000 0.932 76 T HN 0.384 nan 8.240 nan 0.000 0.469 77 I N 3.663 124.010 120.570 -0.371 0.000 2.339 77 I HA 0.337 4.510 4.170 0.005 0.000 0.290 77 I C 0.545 176.441 176.117 -0.369 0.000 0.994 77 I CA -0.471 60.514 61.300 -0.526 0.000 1.191 77 I CB 1.211 38.867 38.000 -0.574 0.000 1.343 77 I HN 0.631 nan 8.210 nan 0.000 0.458 78 S N 3.512 119.003 115.700 -0.349 0.000 2.568 78 S HA 0.725 5.198 4.470 0.005 0.000 0.302 78 S C 0.525 175.000 174.600 -0.209 0.000 1.082 78 S CA -0.223 57.842 58.200 -0.225 0.000 1.009 78 S CB 1.819 64.920 63.200 -0.164 0.000 1.069 78 S HN 1.114 nan 8.310 nan 0.000 0.500 79 G N 0.838 109.552 108.800 -0.144 0.000 2.371 79 G HA2 -0.212 3.751 3.960 0.005 0.000 0.299 79 G HA3 -0.212 3.751 3.960 0.005 0.000 0.299 79 G C -0.161 174.662 174.900 -0.128 0.000 1.014 79 G CA 0.157 45.188 45.100 -0.115 0.000 1.097 79 G HN 1.158 nan 8.290 nan 0.000 0.512 80 L N -0.466 120.677 121.223 -0.133 0.000 2.581 80 L HA 0.260 4.603 4.340 0.005 0.000 0.299 80 L C 0.708 177.543 176.870 -0.058 0.000 1.261 80 L CA 1.218 55.990 54.840 -0.114 0.000 0.866 80 L CB 0.453 42.457 42.059 -0.092 0.000 1.113 80 L HN 0.583 nan 8.230 nan 0.000 0.514 81 Q N 2.821 122.608 119.800 -0.022 0.000 2.456 81 Q HA 0.473 4.816 4.340 0.005 0.000 0.283 81 Q C 0.681 176.707 176.000 0.043 0.000 1.084 81 Q CA -0.303 55.507 55.803 0.012 0.000 0.801 81 Q CB 1.721 30.476 28.738 0.028 0.000 1.434 81 Q HN 0.791 nan 8.270 nan 0.000 0.419 82 A N 1.515 124.352 122.820 0.029 0.000 1.884 82 A HA -0.244 4.079 4.320 0.005 0.000 0.219 82 A C 1.458 179.092 177.584 0.082 0.000 1.197 82 A CA 2.299 54.356 52.037 0.033 0.000 0.637 82 A CB -0.564 18.437 19.000 0.002 0.000 0.827 82 A HN 0.814 nan 8.150 nan 0.000 0.450 83 E N -0.644 119.612 120.200 0.094 0.000 2.382 83 E HA -0.070 4.283 4.350 0.005 0.000 0.190 83 E C -0.391 176.390 176.600 0.303 0.000 1.125 83 E CA 0.732 57.219 56.400 0.146 0.000 0.929 83 E CB -0.217 29.520 29.700 0.063 0.000 1.053 83 E HN 0.539 nan 8.360 nan 0.000 0.475 84 D N 0.781 121.345 120.400 0.274 0.000 2.479 84 D HA 0.050 4.693 4.640 0.005 0.000 0.216 84 D C -0.206 176.281 176.300 0.312 0.000 1.110 84 D CA -0.091 54.124 54.000 0.357 0.000 0.841 84 D CB 0.388 41.345 40.800 0.260 0.000 1.040 84 D HN 0.255 nan 8.370 nan 0.000 0.505 85 E N 1.275 121.603 120.200 0.213 0.000 2.406 85 E HA 0.347 4.700 4.350 0.005 0.000 0.258 85 E C -0.142 176.497 176.600 0.065 0.000 1.043 85 E CA 0.201 56.685 56.400 0.139 0.000 0.929 85 E CB 0.896 30.660 29.700 0.108 0.000 0.969 85 E HN 0.130 nan 8.360 nan 0.000 0.462 86 A N 4.267 127.065 122.820 -0.036 0.000 2.410 86 A HA 0.310 4.633 4.320 0.005 0.000 0.300 86 A C -1.418 175.981 177.584 -0.309 0.000 1.077 86 A CA -0.792 51.073 52.037 -0.286 0.000 0.610 86 A CB 0.903 19.421 19.000 -0.803 0.000 1.371 86 A HN 0.639 nan 8.150 nan 0.000 0.510 87 H N -0.598 118.263 119.070 -0.348 0.000 2.467 87 H HA 0.563 5.122 4.556 0.005 0.000 0.331 87 H C -1.487 173.550 175.328 -0.486 0.000 1.120 87 H CA 0.469 56.362 56.048 -0.259 0.000 1.270 87 H CB 1.156 30.819 29.762 -0.166 0.000 1.466 87 H HN 0.533 nan 8.280 nan 0.000 0.504 88 Y N 1.236 121.516 120.300 -0.034 0.000 2.409 88 Y HA 0.257 4.810 4.550 0.005 0.000 0.343 88 Y C -0.787 175.122 175.900 0.016 0.000 0.973 88 Y CA -0.826 57.348 58.100 0.124 0.000 1.064 88 Y CB 1.433 40.025 38.460 0.219 0.000 1.207 88 Y HN 0.482 nan 8.280 nan 0.000 0.452 89 Y N 1.935 122.567 120.300 0.554 0.000 2.350 89 Y HA 0.477 5.030 4.550 0.005 0.000 0.338 89 Y C 0.452 176.617 175.900 0.442 0.000 0.961 89 Y CA -1.344 57.051 58.100 0.492 0.000 1.100 89 Y CB 1.079 39.789 38.460 0.417 0.000 1.179 89 Y HN 0.820 nan 8.280 nan 0.000 0.454 90 c N 0.671 119.342 118.600 0.118 0.000 2.574 90 c HA 0.734 5.307 4.570 0.005 0.000 0.335 90 c C -0.657 173.556 174.090 0.206 0.000 1.493 90 c CA -0.865 55.169 56.329 -0.491 0.000 2.217 90 c CB 0.671 42.442 42.510 -1.232 0.000 2.056 90 c HN 1.035 nan 8.230 nan 0.000 0.607 91 W N -0.128 121.062 121.300 -0.183 0.000 4.173 91 W HA 0.470 5.133 4.660 0.004 0.000 0.256 91 W C -1.113 175.351 176.519 -0.092 0.000 1.290 91 W CA 0.337 57.623 57.345 -0.099 0.000 1.265 91 W CB 0.392 29.829 29.460 -0.039 0.000 1.184 91 W HN 1.097 nan 8.180 nan 0.000 0.560 92 S N 5.304 120.855 115.700 -0.249 0.000 2.564 92 S HA 0.670 5.144 4.470 0.005 0.000 0.274 92 S C -1.310 173.137 174.600 -0.255 0.000 1.124 92 S CA -0.621 57.518 58.200 -0.103 0.000 0.869 92 S CB 0.828 64.020 63.200 -0.013 0.000 1.105 92 S HN 0.606 nan 8.310 nan 0.000 0.472 93 F N 3.183 123.021 119.950 -0.187 0.000 2.459 93 F HA 0.596 5.126 4.527 0.006 0.000 0.346 93 F C 0.680 176.178 175.800 -0.504 0.000 1.128 93 F CA 0.080 57.870 58.000 -0.350 0.000 1.268 93 F CB 1.099 39.959 39.000 -0.233 0.000 1.161 93 F HN 0.659 nan 8.300 nan 0.000 0.583 94 A N 3.285 125.260 122.820 -1.409 0.000 2.543 94 A HA 0.527 4.850 4.320 0.005 0.000 0.279 94 A C 0.969 177.667 177.584 -1.477 0.000 0.917 94 A CA 0.322 51.603 52.037 -1.261 0.000 1.036 94 A CB -0.585 17.633 19.000 -1.304 0.000 1.227 94 A HN 1.777 nan 8.150 nan 0.000 0.503 95 G N 0.632 107.955 108.800 -2.463 0.000 2.900 95 G HA2 -0.342 3.621 3.960 0.005 0.000 0.223 95 G HA3 -0.342 3.621 3.960 0.005 0.000 0.223 95 G C 1.306 175.764 174.900 -0.737 0.000 1.293 95 G CA 1.103 45.420 45.100 -1.305 0.000 0.792 95 G HN 1.718 nan 8.290 nan 0.000 0.527 96 S N -0.474 114.833 115.700 -0.655 0.000 2.603 96 S HA 0.635 5.108 4.470 0.005 0.000 0.232 96 S C 0.140 174.655 174.600 -0.142 0.000 1.016 96 S CA 0.691 58.741 58.200 -0.249 0.000 0.976 96 S CB 0.304 63.468 63.200 -0.060 0.000 0.921 96 S HN 2.003 nan 8.310 nan 0.000 0.516 97 Y N -2.086 117.997 120.300 -0.363 0.000 2.741 97 Y HA 0.749 5.303 4.550 0.006 0.000 0.339 97 Y C -1.879 173.772 175.900 -0.415 0.000 1.226 97 Y CA -2.183 55.734 58.100 -0.305 0.000 1.072 97 Y CB 0.210 38.558 38.460 -0.186 0.000 1.331 97 Y HN -0.083 nan 8.280 nan 0.000 0.453 98 Y N 0.855 121.145 120.300 -0.016 0.000 2.420 98 Y HA 0.700 5.252 4.550 0.004 0.000 0.334 98 Y C -0.595 175.131 175.900 -0.290 0.000 1.094 98 Y CA -1.454 56.400 58.100 -0.410 0.000 1.126 98 Y CB 2.191 40.328 38.460 -0.539 0.000 1.217 98 Y HN 0.689 nan 8.280 nan 0.000 0.462 99 V N 4.773 124.456 119.914 -0.386 0.000 2.655 99 V HA 0.446 4.569 4.120 0.005 0.000 0.301 99 V C -1.373 174.544 176.094 -0.295 0.000 1.082 99 V CA -0.865 61.335 62.300 -0.167 0.000 0.899 99 V CB 0.497 32.376 31.823 0.092 0.000 1.014 99 V HN 0.567 nan 8.190 nan 0.000 0.429 100 F N 4.177 124.090 119.950 -0.062 0.000 2.406 100 F HA 0.696 5.227 4.527 0.006 0.000 0.327 100 F C 1.368 177.246 175.800 0.129 0.000 1.153 100 F CA 1.265 59.347 58.000 0.136 0.000 1.218 100 F CB 1.107 40.194 39.000 0.143 0.000 1.215 100 F HN 0.630 nan 8.300 nan 0.000 0.570 101 G N -0.482 108.589 108.800 0.452 0.000 2.522 101 G HA2 0.390 4.353 3.960 0.005 0.000 0.304 101 G HA3 0.390 4.353 3.960 0.005 0.000 0.304 101 G C 0.482 175.614 174.900 0.386 0.000 1.210 101 G CA -0.101 45.184 45.100 0.309 0.000 0.960 101 G HN 0.684 nan 8.290 nan 0.000 0.497 102 T N -2.645 112.072 114.554 0.272 0.000 3.113 102 T HA 0.413 4.766 4.350 0.005 0.000 0.256 102 T C 1.235 176.087 174.700 0.254 0.000 1.131 102 T CA 0.804 63.051 62.100 0.244 0.000 1.074 102 T CB -0.417 68.545 68.868 0.157 0.000 0.944 102 T HN 2.209 nan 8.240 nan 0.000 0.516 103 G N 0.101 109.013 108.800 0.185 0.000 2.721 103 G HA2 0.055 4.018 3.960 0.005 0.000 0.686 103 G HA3 0.055 4.018 3.960 0.005 0.000 0.686 103 G C -0.560 174.291 174.900 -0.082 0.000 1.236 103 G CA -0.556 44.382 45.100 -0.271 0.000 0.786 103 G HN 0.492 nan 8.290 nan 0.000 0.616 104 T N 0.998 115.504 114.554 -0.080 0.000 2.924 104 T HA 0.600 4.953 4.350 0.005 0.000 0.291 104 T C -0.854 173.847 174.700 0.001 0.000 1.045 104 T CA -0.306 61.818 62.100 0.041 0.000 1.015 104 T CB 1.888 70.831 68.868 0.124 0.000 1.103 104 T HN 0.675 nan 8.240 nan 0.000 0.496 105 D N 2.003 122.384 120.400 -0.032 0.000 2.460 105 D HA 0.414 5.057 4.640 0.005 0.000 0.232 105 D C -0.679 175.581 176.300 -0.067 0.000 1.079 105 D CA -0.311 53.581 54.000 -0.180 0.000 0.864 105 D CB 0.658 41.359 40.800 -0.165 0.000 1.048 105 D HN 0.118 nan 8.370 nan 0.000 0.523 106 V N 3.553 123.466 119.914 -0.001 0.000 2.498 106 V HA 0.425 4.548 4.120 0.005 0.000 0.279 106 V C 0.747 176.863 176.094 0.037 0.000 1.048 106 V CA -0.108 62.227 62.300 0.059 0.000 0.967 106 V CB 1.593 33.520 31.823 0.175 0.000 0.988 106 V HN 0.542 nan 8.190 nan 0.000 0.473 107 T N 3.841 118.417 114.554 0.038 0.000 2.924 107 T HA 0.619 4.972 4.350 0.005 0.000 0.291 107 T C -0.703 174.030 174.700 0.055 0.000 1.045 107 T CA -0.440 61.695 62.100 0.058 0.000 1.015 107 T CB 2.016 70.919 68.868 0.059 0.000 1.103 107 T HN 0.319 nan 8.240 nan 0.000 0.496 108 V N 3.155 123.108 119.914 0.066 0.000 2.376 108 V HA 0.376 4.499 4.120 0.005 0.000 0.287 108 V C 0.215 176.337 176.094 0.047 0.000 1.015 108 V CA -0.823 61.500 62.300 0.039 0.000 0.834 108 V CB 1.069 32.906 31.823 0.022 0.000 1.001 108 V HN 0.718 nan 8.190 nan 0.000 0.428 109 L N 3.225 124.472 121.223 0.040 0.000 2.473 109 L HA 0.301 4.644 4.340 0.005 0.000 0.265 109 L C 1.464 178.358 176.870 0.041 0.000 1.243 109 L CA 0.817 55.689 54.840 0.053 0.000 0.822 109 L CB 0.114 42.194 42.059 0.035 0.000 1.101 109 L HN 0.943 nan 8.230 nan 0.000 0.507 110 G N 1.512 110.349 108.800 0.062 0.000 2.395 110 G HA2 -0.255 3.708 3.960 0.005 0.000 0.292 110 G HA3 -0.255 3.708 3.960 0.005 0.000 0.292 110 G C 0.101 175.006 174.900 0.009 0.000 0.953 110 G CA 0.073 45.202 45.100 0.048 0.000 1.207 110 G HN 0.634 nan 8.290 nan 0.000 0.503 111 Q N -0.234 119.553 119.800 -0.023 0.000 2.260 111 Q HA 0.407 4.750 4.340 0.005 0.000 0.238 111 Q C -2.004 173.937 176.000 -0.098 0.000 0.948 111 Q CA -1.609 54.085 55.803 -0.181 0.000 0.895 111 Q CB 0.808 29.211 28.738 -0.559 0.000 1.218 111 Q HN 0.278 nan 8.270 nan 0.000 0.470 112 P HA 0.013 nan 4.420 nan 0.000 0.271 112 P C -0.605 176.751 177.300 0.092 0.000 1.216 112 P CA -0.240 62.864 63.100 0.006 0.000 0.776 112 P CB 0.502 32.197 31.700 -0.008 0.000 0.881 113 K N 2.078 122.595 120.400 0.195 0.000 2.436 113 K HA 0.350 4.673 4.320 0.005 0.000 0.275 113 K C -0.725 176.027 176.600 0.253 0.000 0.999 113 K CA 0.059 56.532 56.287 0.310 0.000 0.980 113 K CB 0.165 32.800 32.500 0.225 0.000 0.919 113 K HN 0.569 nan 8.250 nan 0.000 0.484 114 A N 4.692 127.710 122.820 0.330 0.000 2.353 114 A HA 0.335 4.658 4.320 0.005 0.000 0.299 114 A C -0.852 176.825 177.584 0.155 0.000 1.089 114 A CA -0.958 51.204 52.037 0.208 0.000 0.736 114 A CB 0.731 19.835 19.000 0.173 0.000 1.195 114 A HN 0.777 nan 8.150 nan 0.000 0.447 115 N N 2.899 121.658 118.700 0.099 0.000 2.530 115 N HA 0.427 5.171 4.740 0.005 0.000 0.273 115 N C -2.616 172.883 175.510 -0.019 0.000 1.173 115 N CA -1.074 51.996 53.050 0.033 0.000 0.967 115 N CB 0.798 39.317 38.487 0.054 0.000 1.109 115 N HN 0.411 nan 8.380 nan 0.000 0.453 116 P HA 0.121 nan 4.420 nan 0.000 0.280 116 P C -0.553 176.716 177.300 -0.052 0.000 1.244 116 P CA -0.330 62.719 63.100 -0.086 0.000 0.784 116 P CB 0.312 31.820 31.700 -0.319 0.000 0.913 117 T N -0.316 114.235 114.554 -0.005 0.000 2.767 117 T HA 0.502 4.855 4.350 0.005 0.000 0.284 117 T C -0.109 174.564 174.700 -0.045 0.000 0.973 117 T CA -0.676 61.410 62.100 -0.023 0.000 0.996 117 T CB 0.371 69.239 68.868 -0.001 0.000 0.927 117 T HN 0.117 nan 8.240 nan 0.000 0.456 118 V N 3.727 123.590 119.914 -0.085 0.000 2.417 118 V HA 0.571 4.694 4.120 0.005 0.000 0.291 118 V C 0.283 176.297 176.094 -0.134 0.000 1.024 118 V CA -0.726 61.501 62.300 -0.123 0.000 0.861 118 V CB 1.580 33.306 31.823 -0.162 0.000 0.985 118 V HN 1.103 nan 8.190 nan 0.000 0.436 119 T N 5.835 120.298 114.554 -0.153 0.000 2.885 119 T HA 0.778 5.132 4.350 0.005 0.000 0.285 119 T C -0.842 173.677 174.700 -0.301 0.000 1.019 119 T CA -0.413 61.537 62.100 -0.250 0.000 1.010 119 T CB 1.774 70.482 68.868 -0.266 0.000 1.022 119 T HN 0.583 nan 8.240 nan 0.000 0.466 120 L N 2.274 123.251 121.223 -0.410 0.000 2.436 120 L HA 0.779 5.122 4.340 0.005 0.000 0.268 120 L C -1.994 174.605 176.870 -0.452 0.000 0.974 120 L CA -0.625 54.031 54.840 -0.305 0.000 0.826 120 L CB 1.023 42.986 42.059 -0.160 0.000 1.291 120 L HN 0.518 nan 8.230 nan 0.000 0.406 121 F N 5.152 125.105 119.950 0.006 0.000 2.458 121 F HA 0.780 5.310 4.527 0.005 0.000 0.330 121 F C -1.919 173.857 175.800 -0.039 0.000 1.082 121 F CA -1.738 56.260 58.000 -0.003 0.000 0.995 121 F CB 1.173 40.163 39.000 -0.016 0.000 1.170 121 F HN 0.427 nan 8.300 nan 0.000 0.478 122 P HA 0.249 nan 4.420 nan 0.000 0.277 122 P C -2.754 174.415 177.300 -0.218 0.000 1.271 122 P CA -1.685 61.342 63.100 -0.121 0.000 0.795 122 P CB 0.015 31.769 31.700 0.090 0.000 1.101 123 P HA 0.031 nan 4.420 nan 0.000 0.268 123 P C 0.217 177.427 177.300 -0.150 0.000 1.205 123 P CA 0.231 63.112 63.100 -0.366 0.000 0.771 123 P CB 0.080 31.436 31.700 -0.572 0.000 0.858 124 S N 2.367 118.007 115.700 -0.100 0.000 2.537 124 S HA 0.007 4.480 4.470 0.005 0.000 0.286 124 S C 1.497 176.085 174.600 -0.019 0.000 1.299 124 S CA 0.023 58.193 58.200 -0.049 0.000 1.067 124 S CB -0.251 62.911 63.200 -0.062 0.000 0.864 124 S HN 0.364 nan 8.310 nan 0.000 0.494 125 S N 3.457 119.167 115.700 0.016 0.000 2.390 125 S HA -0.243 4.230 4.470 0.005 0.000 0.234 125 S C 1.725 176.334 174.600 0.015 0.000 1.063 125 S CA 2.078 60.298 58.200 0.034 0.000 1.108 125 S CB -0.643 62.578 63.200 0.034 0.000 0.975 125 S HN 0.929 nan 8.310 nan 0.000 0.442 126 E N 0.290 120.488 120.200 -0.002 0.000 2.153 126 E HA -0.193 4.160 4.350 0.005 0.000 0.194 126 E C 2.137 178.727 176.600 -0.016 0.000 0.988 126 E CA 1.058 57.453 56.400 -0.009 0.000 0.811 126 E CB -0.035 29.655 29.700 -0.016 0.000 0.746 126 E HN 0.662 nan 8.360 nan 0.000 0.466 127 E N 0.363 120.546 120.200 -0.029 0.000 2.028 127 E HA -0.150 4.204 4.350 0.005 0.000 0.190 127 E C 2.196 178.779 176.600 -0.029 0.000 0.984 127 E CA 0.619 56.995 56.400 -0.041 0.000 0.800 127 E CB -0.076 29.582 29.700 -0.069 0.000 0.758 127 E HN 0.252 nan 8.360 nan 0.000 0.448 128 L N 0.939 122.151 121.223 -0.019 0.000 2.189 128 L HA -0.231 4.112 4.340 0.005 0.000 0.214 128 L C 2.781 179.667 176.870 0.027 0.000 1.097 128 L CA 1.330 56.183 54.840 0.021 0.000 0.764 128 L CB -0.394 41.708 42.059 0.072 0.000 0.900 128 L HN 0.365 nan 8.230 nan 0.000 0.436 129 Q N -0.048 119.761 119.800 0.016 0.000 2.331 129 Q HA -0.030 4.313 4.340 0.005 0.000 0.203 129 Q C 1.548 177.551 176.000 0.006 0.000 0.944 129 Q CA 0.877 56.689 55.803 0.015 0.000 0.892 129 Q CB 0.237 28.981 28.738 0.011 0.000 0.983 129 Q HN 0.485 nan 8.270 nan 0.000 0.482 130 A N 0.797 123.616 122.820 -0.002 0.000 2.532 130 A HA 0.136 4.459 4.320 0.005 0.000 0.273 130 A C -0.035 177.544 177.584 -0.007 0.000 1.342 130 A CA -0.289 51.743 52.037 -0.007 0.000 0.929 130 A CB -0.141 18.849 19.000 -0.015 0.000 1.051 130 A HN 0.460 nan 8.150 nan 0.000 0.521 131 N N -0.335 118.366 118.700 0.001 0.000 2.678 131 N HA -0.144 4.599 4.740 0.005 0.000 0.249 131 N C -0.265 175.242 175.510 -0.004 0.000 1.119 131 N CA 1.371 54.424 53.050 0.005 0.000 0.718 131 N CB -0.380 38.111 38.487 0.006 0.000 1.060 131 N HN 0.485 nan 8.380 nan 0.000 0.552 132 K N -0.244 120.145 120.400 -0.017 0.000 2.433 132 K HA 0.857 5.180 4.320 0.005 0.000 0.252 132 K C -0.732 175.831 176.600 -0.062 0.000 1.015 132 K CA -0.547 55.718 56.287 -0.035 0.000 0.860 132 K CB 2.300 34.775 32.500 -0.042 0.000 1.359 132 K HN 0.068 nan 8.250 nan 0.000 0.452 133 A N 0.739 123.501 122.820 -0.098 0.000 2.500 133 A HA 0.522 4.845 4.320 0.005 0.000 0.291 133 A C -1.309 176.138 177.584 -0.229 0.000 1.048 133 A CA -0.578 51.348 52.037 -0.184 0.000 0.791 133 A CB 0.941 19.818 19.000 -0.205 0.000 1.309 133 A HN 0.440 nan 8.150 nan 0.000 0.397 134 T N 2.676 117.081 114.554 -0.248 0.000 2.840 134 T HA 0.555 4.908 4.350 0.005 0.000 0.287 134 T C -0.627 173.916 174.700 -0.260 0.000 0.991 134 T CA -0.350 61.628 62.100 -0.204 0.000 0.964 134 T CB 1.001 69.836 68.868 -0.054 0.000 0.954 134 T HN 0.418 nan 8.240 nan 0.000 0.438 135 L N 3.424 124.458 121.223 -0.315 0.000 2.290 135 L HA 0.449 4.792 4.340 0.005 0.000 0.284 135 L C -0.194 176.675 176.870 -0.003 0.000 1.078 135 L CA -0.252 54.462 54.840 -0.210 0.000 0.815 135 L CB 1.167 43.059 42.059 -0.279 0.000 1.162 135 L HN 0.439 nan 8.230 nan 0.000 0.435 136 V N 3.416 123.389 119.914 0.098 0.000 2.347 136 V HA 0.248 4.372 4.120 0.005 0.000 0.280 136 V C -0.332 175.808 176.094 0.078 0.000 1.021 136 V CA -0.538 61.779 62.300 0.029 0.000 0.847 136 V CB 1.463 33.348 31.823 0.103 0.000 0.990 136 V HN 0.834 nan 8.190 nan 0.000 0.444 137 c N 7.638 126.247 118.600 0.015 0.000 2.281 137 c HA 0.641 5.214 4.570 0.005 0.000 0.325 137 c C -0.128 173.887 174.090 -0.126 0.000 1.282 137 c CA -0.682 55.605 56.329 -0.070 0.000 1.640 137 c CB -0.569 41.826 42.510 -0.193 0.000 2.288 137 c HN 0.806 nan 8.230 nan 0.000 0.507 138 L N 7.645 128.815 121.223 -0.089 0.000 2.294 138 L HA 0.566 4.909 4.340 0.005 0.000 0.283 138 L C -0.633 176.211 176.870 -0.043 0.000 1.015 138 L CA -0.369 54.447 54.840 -0.039 0.000 0.831 138 L CB 0.950 43.031 42.059 0.037 0.000 1.217 138 L HN 0.494 nan 8.230 nan 0.000 0.420 139 I N 2.798 123.353 120.570 -0.025 0.000 2.377 139 I HA 0.562 4.735 4.170 0.005 0.000 0.293 139 I C 0.374 176.585 176.117 0.156 0.000 0.987 139 I CA 0.216 61.496 61.300 -0.035 0.000 1.185 139 I CB 1.811 39.685 38.000 -0.210 0.000 1.341 139 I HN 0.679 nan 8.210 nan 0.000 0.455 140 S N 1.959 117.775 115.700 0.192 0.000 2.705 140 S HA 0.572 5.046 4.470 0.005 0.000 0.280 140 S C -0.567 174.213 174.600 0.301 0.000 1.174 140 S CA -0.841 57.538 58.200 0.298 0.000 0.823 140 S CB 1.480 64.770 63.200 0.149 0.000 1.162 140 S HN 0.582 nan 8.310 nan 0.000 0.487 141 D N -0.007 120.499 120.400 0.176 0.000 2.751 141 D HA -0.125 4.518 4.640 0.005 0.000 0.233 141 D C -0.486 175.905 176.300 0.151 0.000 1.149 141 D CA 1.582 55.644 54.000 0.104 0.000 0.682 141 D CB -1.769 39.074 40.800 0.073 0.000 1.068 141 D HN 0.592 nan 8.370 nan 0.000 0.429 142 F N -1.055 118.921 119.950 0.043 0.000 2.443 142 F HA 0.700 5.231 4.527 0.006 0.000 0.335 142 F C -0.641 175.276 175.800 0.195 0.000 1.104 142 F CA -1.468 56.498 58.000 -0.056 0.000 1.013 142 F CB 1.289 40.061 39.000 -0.380 0.000 1.136 142 F HN -0.092 nan 8.300 nan 0.000 0.470 143 Y N 4.846 125.242 120.300 0.160 0.000 2.457 143 Y HA 0.574 5.128 4.550 0.005 0.000 0.343 143 Y C -2.743 173.400 175.900 0.404 0.000 0.994 143 Y CA -2.493 55.754 58.100 0.245 0.000 1.031 143 Y CB 2.646 41.206 38.460 0.168 0.000 1.246 143 Y HN 0.539 nan 8.280 nan 0.000 0.449 144 P HA 0.150 nan 4.420 nan 0.000 0.286 144 P C 0.073 177.128 177.300 -0.408 0.000 1.293 144 P CA -0.105 62.447 63.100 -0.915 0.000 0.770 144 P CB 0.809 32.099 31.700 -0.683 0.000 1.206 145 G N -1.163 107.137 108.800 -0.833 0.000 3.414 145 G HA2 0.395 4.358 3.960 0.005 0.000 0.258 145 G HA3 0.395 4.358 3.960 0.005 0.000 0.258 145 G C 0.143 174.845 174.900 -0.329 0.000 1.348 145 G CA -0.021 44.361 45.100 -1.197 0.000 1.319 145 G HN 0.702 nan 8.290 nan 0.000 0.555 146 A N -0.002 122.841 122.820 0.038 0.000 2.356 146 A HA 0.810 5.133 4.320 0.005 0.000 0.310 146 A C -0.737 176.965 177.584 0.197 0.000 1.075 146 A CA -0.615 51.473 52.037 0.085 0.000 0.746 146 A CB 1.968 20.939 19.000 -0.049 0.000 1.221 146 A HN 0.998 nan 8.150 nan 0.000 0.443 147 V N -0.440 119.524 119.914 0.083 0.000 2.932 147 V HA 0.869 4.992 4.120 0.005 0.000 0.307 147 V C -0.327 175.736 176.094 -0.052 0.000 1.147 147 V CA -0.500 61.765 62.300 -0.057 0.000 0.951 147 V CB 1.322 32.958 31.823 -0.311 0.000 1.031 147 V HN 1.128 nan 8.190 nan 0.000 0.426 148 T N 0.212 114.727 114.554 -0.066 0.000 2.823 148 T HA 0.794 5.148 4.350 0.005 0.000 0.279 148 T C -0.518 174.128 174.700 -0.090 0.000 0.998 148 T CA -0.777 61.291 62.100 -0.052 0.000 0.994 148 T CB 1.697 70.545 68.868 -0.033 0.000 0.960 148 T HN 0.856 nan 8.240 nan 0.000 0.448 149 V N 2.088 121.959 119.914 -0.073 0.000 2.326 149 V HA 0.694 4.817 4.120 0.005 0.000 0.281 149 V C 0.204 176.241 176.094 -0.095 0.000 1.015 149 V CA -0.942 61.274 62.300 -0.140 0.000 0.823 149 V CB 0.755 32.504 31.823 -0.123 0.000 1.009 149 V HN 1.234 nan 8.190 nan 0.000 0.436 150 A N 5.064 127.797 122.820 -0.146 0.000 2.271 150 A HA 0.751 5.074 4.320 0.005 0.000 0.317 150 A C -1.032 176.485 177.584 -0.111 0.000 1.245 150 A CA -0.474 51.535 52.037 -0.046 0.000 0.857 150 A CB 0.435 19.416 19.000 -0.031 0.000 1.175 150 A HN 0.759 nan 8.150 nan 0.000 0.512 151 W N 1.716 123.020 121.300 0.007 0.000 2.303 151 W HA 0.574 5.237 4.660 0.005 0.000 0.334 151 W C 0.416 176.937 176.519 0.003 0.000 1.197 151 W CA -0.046 57.314 57.345 0.025 0.000 1.262 151 W CB 1.122 30.619 29.460 0.061 0.000 1.153 151 W HN 0.478 nan 8.180 nan 0.000 0.596 152 K N 1.978 122.518 120.400 0.233 0.000 2.541 152 K HA 0.663 4.986 4.320 0.005 0.000 0.250 152 K C -0.992 175.584 176.600 -0.040 0.000 0.950 152 K CA -0.841 55.487 56.287 0.068 0.000 0.805 152 K CB 1.889 34.394 32.500 0.009 0.000 1.166 152 K HN 0.473 nan 8.250 nan 0.000 0.430 153 A N 2.785 125.453 122.820 -0.253 0.000 2.304 153 A HA 0.487 4.810 4.320 0.005 0.000 0.323 153 A C 0.115 177.405 177.584 -0.490 0.000 1.195 153 A CA -0.143 51.456 52.037 -0.730 0.000 0.826 153 A CB 0.522 18.713 19.000 -1.347 0.000 1.184 153 A HN 0.917 nan 8.150 nan 0.000 0.496 154 D N 1.291 121.463 120.400 -0.379 0.000 4.137 154 D HA -0.253 4.390 4.640 0.005 0.000 0.214 154 D C 1.137 177.380 176.300 -0.094 0.000 1.236 154 D CA 3.545 57.456 54.000 -0.149 0.000 2.360 154 D CB -1.209 39.553 40.800 -0.064 0.000 1.205 154 D HN 1.432 nan 8.370 nan 0.000 0.406 155 G N -1.702 107.039 108.800 -0.098 0.000 4.397 155 G HA2 0.183 4.146 3.960 0.005 0.000 0.149 155 G HA3 0.183 4.146 3.960 0.005 0.000 0.149 155 G C 0.082 174.952 174.900 -0.051 0.000 0.854 155 G CA 0.768 45.834 45.100 -0.058 0.000 0.842 155 G HN 0.413 nan 8.290 nan 0.000 0.432 156 S N 2.192 117.854 115.700 -0.064 0.000 2.585 156 S HA 0.546 5.020 4.470 0.005 0.000 0.273 156 S C -2.370 172.204 174.600 -0.044 0.000 1.339 156 S CA -0.553 57.619 58.200 -0.046 0.000 1.028 156 S CB 1.581 64.758 63.200 -0.039 0.000 0.906 156 S HN 0.146 nan 8.310 nan 0.000 0.528 157 P HA 0.276 nan 4.420 nan 0.000 0.278 157 P C -1.183 176.130 177.300 0.021 0.000 1.238 157 P CA -0.483 62.627 63.100 0.016 0.000 0.794 157 P CB 0.651 32.366 31.700 0.025 0.000 0.955 158 V N 3.625 123.577 119.914 0.064 0.000 2.349 158 V HA 0.240 4.363 4.120 0.005 0.000 0.284 158 V C 0.771 176.914 176.094 0.081 0.000 1.014 158 V CA -0.323 62.012 62.300 0.059 0.000 0.826 158 V CB 0.701 32.554 31.823 0.050 0.000 1.009 158 V HN 0.416 nan 8.190 nan 0.000 0.431 159 K N 4.564 124.997 120.400 0.055 0.000 2.296 159 K HA 0.306 4.629 4.320 0.005 0.000 0.200 159 K C 0.780 177.400 176.600 0.034 0.000 1.048 159 K CA 0.995 57.316 56.287 0.055 0.000 0.966 159 K CB 0.478 33.004 32.500 0.043 0.000 0.754 159 K HN 0.771 nan 8.250 nan 0.000 0.466 160 A N 0.296 123.125 122.820 0.014 0.000 2.292 160 A HA 0.550 4.873 4.320 0.005 0.000 0.319 160 A C 0.727 178.285 177.584 -0.043 0.000 1.206 160 A CA 0.167 52.202 52.037 -0.004 0.000 0.835 160 A CB 0.807 19.812 19.000 0.008 0.000 1.164 160 A HN 0.345 nan 8.150 nan 0.000 0.505 161 G N 0.837 109.606 108.800 -0.053 0.000 2.141 161 G HA2 -0.117 3.846 3.960 0.005 0.000 0.231 161 G HA3 -0.117 3.846 3.960 0.005 0.000 0.231 161 G C -0.014 174.797 174.900 -0.148 0.000 0.984 161 G CA 0.071 45.114 45.100 -0.095 0.000 0.660 161 G HN 1.416 nan 8.290 nan 0.000 0.525 162 V N 1.448 121.302 119.914 -0.101 0.000 2.350 162 V HA 0.597 4.720 4.120 0.005 0.000 0.276 162 V C -0.179 175.945 176.094 0.049 0.000 1.028 162 V CA -0.586 61.674 62.300 -0.067 0.000 0.860 162 V CB 1.588 33.420 31.823 0.014 0.000 0.990 162 V HN 0.290 nan 8.190 nan 0.000 0.453 163 E N 3.076 123.337 120.200 0.102 0.000 2.244 163 E HA 0.451 4.804 4.350 0.005 0.000 0.260 163 E C -0.780 175.959 176.600 0.233 0.000 0.884 163 E CA -0.367 56.116 56.400 0.138 0.000 0.777 163 E CB 2.444 32.201 29.700 0.095 0.000 1.197 163 E HN 0.603 nan 8.360 nan 0.000 0.416 164 T N 1.366 116.039 114.554 0.198 0.000 2.940 164 T HA 0.440 4.793 4.350 0.005 0.000 0.288 164 T C 0.463 175.266 174.700 0.172 0.000 1.033 164 T CA -0.659 61.562 62.100 0.202 0.000 1.033 164 T CB 1.489 70.454 68.868 0.161 0.000 1.079 164 T HN 0.487 nan 8.240 nan 0.000 0.496 165 T N 0.135 114.794 114.554 0.176 0.000 2.824 165 T HA 0.594 4.947 4.350 0.005 0.000 0.277 165 T C 0.026 174.808 174.700 0.136 0.000 0.975 165 T CA -1.009 61.185 62.100 0.157 0.000 0.966 165 T CB 0.442 69.417 68.868 0.178 0.000 1.054 165 T HN 0.174 nan 8.240 nan 0.000 0.533 166 K N 1.667 122.142 120.400 0.125 0.000 2.258 166 K HA 0.420 4.743 4.320 0.005 0.000 0.264 166 K C -2.473 174.231 176.600 0.172 0.000 1.007 166 K CA -1.903 54.460 56.287 0.128 0.000 0.941 166 K CB -0.133 32.431 32.500 0.107 0.000 0.966 166 K HN 0.457 nan 8.250 nan 0.000 0.480 167 P HA 0.232 nan 4.420 nan 0.000 0.285 167 P C -0.919 176.555 177.300 0.289 0.000 1.259 167 P CA -0.406 62.868 63.100 0.290 0.000 0.794 167 P CB 1.317 33.200 31.700 0.305 0.000 0.940 168 S N 1.943 117.789 115.700 0.242 0.000 2.578 168 S HA 0.287 4.760 4.470 0.005 0.000 0.283 168 S C 0.013 174.609 174.600 -0.007 0.000 1.195 168 S CA -0.719 57.568 58.200 0.145 0.000 1.050 168 S CB 0.544 63.789 63.200 0.075 0.000 1.012 168 S HN 0.264 nan 8.310 nan 0.000 0.511 169 K N 2.469 122.742 120.400 -0.212 0.000 2.402 169 K HA 0.058 4.381 4.320 0.005 0.000 0.285 169 K C 0.272 176.694 176.600 -0.297 0.000 1.054 169 K CA 0.146 56.065 56.287 -0.614 0.000 1.001 169 K CB 0.232 32.514 32.500 -0.364 0.000 0.946 169 K HN 0.547 nan 8.250 nan 0.000 0.473 170 Q N 0.743 120.362 119.800 -0.301 0.000 2.471 170 Q HA 0.009 4.352 4.340 0.005 0.000 0.223 170 Q C 1.305 177.234 176.000 -0.118 0.000 1.045 170 Q CA 0.027 55.744 55.803 -0.143 0.000 0.956 170 Q CB 0.784 29.457 28.738 -0.108 0.000 1.249 170 Q HN 0.770 nan 8.270 nan 0.000 0.549 171 S N 0.437 116.096 115.700 -0.067 0.000 2.469 171 S HA -0.147 4.327 4.470 0.005 0.000 0.238 171 S C 1.043 175.605 174.600 -0.063 0.000 0.998 171 S CA 1.244 59.411 58.200 -0.054 0.000 0.957 171 S CB -0.302 62.869 63.200 -0.048 0.000 0.764 171 S HN 0.759 nan 8.310 nan 0.000 0.514 172 N N 1.656 120.314 118.700 -0.070 0.000 2.383 172 N HA 0.010 4.753 4.740 0.005 0.000 0.192 172 N C 0.075 175.539 175.510 -0.076 0.000 1.141 172 N CA 0.636 53.648 53.050 -0.064 0.000 0.851 172 N CB -1.173 37.283 38.487 -0.052 0.000 0.976 172 N HN 0.714 nan 8.380 nan 0.000 0.465 173 N N -1.376 117.262 118.700 -0.105 0.000 2.948 173 N HA -0.167 4.576 4.740 0.005 0.000 0.239 173 N C -0.518 174.919 175.510 -0.121 0.000 0.954 173 N CA 0.745 53.728 53.050 -0.112 0.000 0.941 173 N CB -0.665 37.792 38.487 -0.050 0.000 1.101 173 N HN 0.391 nan 8.380 nan 0.000 0.579 174 K N -0.437 119.880 120.400 -0.138 0.000 2.646 174 K HA 0.524 4.847 4.320 0.005 0.000 0.270 174 K C -0.621 175.727 176.600 -0.420 0.000 1.026 174 K CA -0.138 56.101 56.287 -0.079 0.000 1.043 174 K CB 0.445 32.936 32.500 -0.015 0.000 1.383 174 K HN -0.010 nan 8.250 nan 0.000 0.513 175 Y N -1.058 119.004 120.300 -0.396 0.000 2.602 175 Y HA 0.605 5.158 4.550 0.005 0.000 0.342 175 Y C -0.616 174.952 175.900 -0.552 0.000 1.029 175 Y CA -0.853 56.870 58.100 -0.629 0.000 1.080 175 Y CB 2.393 40.159 38.460 -1.157 0.000 1.284 175 Y HN 0.578 nan 8.280 nan 0.000 0.485 176 A N 0.868 123.684 122.820 -0.006 0.000 2.549 176 A HA 0.970 5.293 4.320 0.005 0.000 0.297 176 A C -1.653 176.158 177.584 0.380 0.000 1.061 176 A CA -0.125 52.089 52.037 0.295 0.000 0.690 176 A CB 1.370 20.462 19.000 0.153 0.000 1.287 176 A HN 1.160 nan 8.150 nan 0.000 0.402 177 A N 0.384 123.447 122.820 0.405 0.000 2.602 177 A HA 0.972 5.295 4.320 0.005 0.000 0.290 177 A C -0.464 177.214 177.584 0.156 0.000 1.114 177 A CA 0.115 52.317 52.037 0.275 0.000 0.683 177 A CB 1.195 20.378 19.000 0.304 0.000 1.281 177 A HN 2.351 nan 8.150 nan 0.000 0.416 178 S N -0.506 115.270 115.700 0.128 0.000 2.579 178 S HA 0.823 5.296 4.470 0.005 0.000 0.272 178 S C -0.750 173.878 174.600 0.046 0.000 1.141 178 S CA -0.557 57.661 58.200 0.030 0.000 0.843 178 S CB 1.643 64.837 63.200 -0.011 0.000 1.122 178 S HN 1.419 nan 8.310 nan 0.000 0.468 179 S N 0.651 116.325 115.700 -0.043 0.000 2.561 179 S HA 0.702 5.175 4.470 0.005 0.000 0.303 179 S C -1.899 172.718 174.600 0.029 0.000 1.110 179 S CA -0.534 57.761 58.200 0.157 0.000 1.034 179 S CB 0.292 63.714 63.200 0.369 0.000 1.010 179 S HN 0.548 nan 8.310 nan 0.000 0.482 180 Y N 3.316 123.732 120.300 0.193 0.000 2.331 180 Y HA 0.599 5.152 4.550 0.005 0.000 0.338 180 Y C -0.170 175.599 175.900 -0.219 0.000 0.992 180 Y CA -1.009 57.106 58.100 0.026 0.000 1.121 180 Y CB 1.154 39.609 38.460 -0.010 0.000 1.184 180 Y HN 0.482 nan 8.280 nan 0.000 0.469 181 L N 2.738 123.715 121.223 -0.410 0.000 2.280 181 L HA 0.565 4.908 4.340 0.005 0.000 0.287 181 L C -0.383 176.261 176.870 -0.376 0.000 1.023 181 L CA -0.060 54.362 54.840 -0.696 0.000 0.819 181 L CB 1.299 42.459 42.059 -1.499 0.000 1.212 181 L HN 0.520 nan 8.230 nan 0.000 0.420 182 S N 5.979 121.532 115.700 -0.245 0.000 2.410 182 S HA 0.672 5.145 4.470 0.005 0.000 0.304 182 S C -0.232 174.285 174.600 -0.139 0.000 1.095 182 S CA -0.486 57.616 58.200 -0.163 0.000 1.089 182 S CB 0.079 63.218 63.200 -0.101 0.000 0.968 182 S HN 0.542 nan 8.310 nan 0.000 0.480 183 L N 2.305 123.443 121.223 -0.141 0.000 2.299 183 L HA 0.670 5.014 4.340 0.005 0.000 0.268 183 L C 0.626 177.478 176.870 -0.031 0.000 1.012 183 L CA -1.143 53.661 54.840 -0.059 0.000 0.816 183 L CB 1.374 43.407 42.059 -0.042 0.000 1.355 183 L HN 0.451 nan 8.230 nan 0.000 0.457 184 T N -3.735 110.834 114.554 0.026 0.000 2.944 184 T HA 0.330 4.684 4.350 0.005 0.000 0.284 184 T C -2.192 172.559 174.700 0.084 0.000 1.010 184 T CA -1.864 60.256 62.100 0.034 0.000 1.025 184 T CB 1.548 70.439 68.868 0.038 0.000 1.079 184 T HN 0.277 nan 8.240 nan 0.000 0.516 185 P HA -0.121 nan 4.420 nan 0.000 0.217 185 P C 1.595 178.995 177.300 0.167 0.000 1.148 185 P CA 0.914 64.105 63.100 0.153 0.000 0.828 185 P CB 0.130 31.891 31.700 0.102 0.000 0.783 186 E N -0.153 120.111 120.200 0.107 0.000 2.023 186 E HA -0.223 4.130 4.350 0.005 0.000 0.196 186 E C 2.063 178.723 176.600 0.099 0.000 1.003 186 E CA 1.477 57.924 56.400 0.078 0.000 0.809 186 E CB -0.441 29.288 29.700 0.049 0.000 0.755 186 E HN 0.391 nan 8.360 nan 0.000 0.449 187 Q N -0.129 119.762 119.800 0.152 0.000 2.084 187 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 187 Q C 2.017 178.257 176.000 0.400 0.000 0.978 187 Q CA 1.453 57.400 55.803 0.239 0.000 0.844 187 Q CB -0.473 28.438 28.738 0.289 0.000 0.898 187 Q HN 0.492 nan 8.270 nan 0.000 0.426 188 W N 1.903 123.273 121.300 0.116 0.000 2.331 188 W HA -0.260 4.403 4.660 0.005 0.000 0.291 188 W C 0.877 177.487 176.519 0.152 0.000 1.214 188 W CA 1.254 58.632 57.345 0.055 0.000 1.228 188 W CB 0.171 29.599 29.460 -0.053 0.000 1.135 188 W HN 0.097 nan 8.180 nan 0.000 0.537 189 K N -0.347 120.027 120.400 -0.043 0.000 2.354 189 K HA 0.042 4.366 4.320 0.005 0.000 0.194 189 K C 1.747 178.254 176.600 -0.155 0.000 1.045 189 K CA 0.777 56.927 56.287 -0.227 0.000 1.026 189 K CB -0.026 32.388 32.500 -0.144 0.000 0.866 189 K HN -0.120 nan 8.250 nan 0.000 0.530 190 S N 0.649 116.260 115.700 -0.149 0.000 2.595 190 S HA -0.032 4.441 4.470 0.005 0.000 0.235 190 S C -0.101 174.197 174.600 -0.503 0.000 0.974 190 S CA 0.627 58.630 58.200 -0.329 0.000 0.942 190 S CB -0.319 62.616 63.200 -0.442 0.000 0.766 190 S HN 0.363 nan 8.310 nan 0.000 0.536 191 H N -0.858 118.222 119.070 0.016 0.000 2.717 191 H HA 0.424 4.983 4.556 0.005 0.000 0.366 191 H C 0.844 176.137 175.328 -0.059 0.000 1.132 191 H CA -0.937 55.105 56.048 -0.010 0.000 1.180 191 H CB 1.341 31.104 29.762 0.002 0.000 1.678 191 H HN -0.117 nan 8.280 nan 0.000 0.537 192 R N 1.348 121.882 120.500 0.056 0.000 2.066 192 R HA -0.036 4.307 4.340 0.005 0.000 0.232 192 R C -0.230 176.076 176.300 0.011 0.000 1.131 192 R CA 1.541 57.640 56.100 -0.001 0.000 0.955 192 R CB 0.203 30.502 30.300 -0.001 0.000 0.851 192 R HN 0.698 nan 8.270 nan 0.000 0.432 193 S N -3.142 112.593 115.700 0.059 0.000 2.661 193 S HA 0.392 4.865 4.470 0.005 0.000 0.268 193 S C -1.655 173.067 174.600 0.203 0.000 1.162 193 S CA -1.079 57.224 58.200 0.172 0.000 0.817 193 S CB 1.005 64.280 63.200 0.124 0.000 1.141 193 S HN 0.102 nan 8.310 nan 0.000 0.477 194 Y N 0.233 120.658 120.300 0.209 0.000 2.457 194 Y HA 0.711 5.264 4.550 0.005 0.000 0.343 194 Y C -0.142 175.884 175.900 0.211 0.000 0.994 194 Y CA -0.507 57.741 58.100 0.247 0.000 1.031 194 Y CB 2.696 41.394 38.460 0.397 0.000 1.246 194 Y HN 0.813 nan 8.280 nan 0.000 0.449 195 S N 1.452 117.316 115.700 0.273 0.000 2.472 195 S HA 0.379 4.852 4.470 0.005 0.000 0.303 195 S C -1.022 173.565 174.600 -0.021 0.000 1.099 195 S CA -0.721 57.543 58.200 0.108 0.000 1.077 195 S CB 1.333 64.542 63.200 0.015 0.000 1.031 195 S HN 0.765 nan 8.310 nan 0.000 0.487 196 c N 5.559 123.968 118.600 -0.319 0.000 2.203 196 c HA 0.428 5.001 4.570 0.005 0.000 0.325 196 c C -0.075 173.715 174.090 -0.501 0.000 1.156 196 c CA -0.578 55.234 56.329 -0.861 0.000 1.597 196 c CB -1.594 40.261 42.510 -1.092 0.000 2.148 196 c HN 0.847 nan 8.230 nan 0.000 0.472 197 Q N 4.227 123.785 119.800 -0.403 0.000 2.243 197 Q HA 0.646 4.989 4.340 0.005 0.000 0.252 197 Q C -0.888 174.948 176.000 -0.274 0.000 0.909 197 Q CA -0.630 55.017 55.803 -0.260 0.000 0.922 197 Q CB 2.028 30.669 28.738 -0.161 0.000 1.215 197 Q HN 0.583 nan 8.270 nan 0.000 0.427 198 V N 2.282 122.062 119.914 -0.223 0.000 2.443 198 V HA 0.332 4.455 4.120 0.005 0.000 0.293 198 V C -0.527 175.476 176.094 -0.152 0.000 1.021 198 V CA -0.634 61.535 62.300 -0.219 0.000 0.848 198 V CB 1.899 33.566 31.823 -0.260 0.000 0.998 198 V HN 0.828 nan 8.190 nan 0.000 0.424 199 T N 4.147 118.628 114.554 -0.120 0.000 2.794 199 T HA 0.527 4.880 4.350 0.005 0.000 0.280 199 T C -0.662 174.026 174.700 -0.021 0.000 0.987 199 T CA -0.359 61.702 62.100 -0.065 0.000 0.993 199 T CB 0.801 69.632 68.868 -0.061 0.000 0.939 199 T HN 0.757 nan 8.240 nan 0.000 0.449 200 H N 2.715 121.719 119.070 -0.110 0.000 3.240 200 H HA 0.164 4.723 4.556 0.005 0.000 0.326 200 H C -0.340 174.966 175.328 -0.037 0.000 1.015 200 H CA -0.333 55.664 56.048 -0.086 0.000 1.504 200 H CB 0.508 30.205 29.762 -0.109 0.000 1.754 200 H HN 0.814 nan 8.280 nan 0.000 0.505 201 E N 3.367 123.352 120.200 -0.357 0.000 3.547 201 E HA -0.189 4.164 4.350 0.005 0.000 0.309 201 E C 0.905 177.436 176.600 -0.116 0.000 0.855 201 E CA 1.121 57.357 56.400 -0.272 0.000 1.122 201 E CB -1.634 27.870 29.700 -0.327 0.000 1.569 201 E HN 1.116 nan 8.360 nan 0.000 0.429 202 G N -0.212 108.539 108.800 -0.081 0.000 2.238 202 G HA2 -0.274 3.689 3.960 0.005 0.000 0.217 202 G HA3 -0.274 3.689 3.960 0.005 0.000 0.217 202 G C -0.063 174.819 174.900 -0.030 0.000 0.996 202 G CA 0.097 45.167 45.100 -0.049 0.000 0.632 202 G HN 0.311 nan 8.290 nan 0.000 0.503 203 N N 0.981 119.670 118.700 -0.019 0.000 2.438 203 N HA 0.604 5.347 4.740 0.005 0.000 0.282 203 N C -0.360 175.145 175.510 -0.009 0.000 1.037 203 N CA -0.065 52.982 53.050 -0.004 0.000 0.942 203 N CB 1.720 40.219 38.487 0.020 0.000 1.136 203 N HN 0.110 nan 8.380 nan 0.000 0.481 204 T N 0.848 115.388 114.554 -0.023 0.000 2.925 204 T HA 0.643 4.997 4.350 0.005 0.000 0.285 204 T C -0.627 174.044 174.700 -0.048 0.000 1.021 204 T CA -0.524 61.550 62.100 -0.043 0.000 1.042 204 T CB 1.265 70.103 68.868 -0.050 0.000 1.037 204 T HN 0.149 nan 8.240 nan 0.000 0.481 205 V N 2.356 122.226 119.914 -0.073 0.000 2.851 205 V HA 0.610 4.733 4.120 0.005 0.000 0.307 205 V C -0.891 175.135 176.094 -0.112 0.000 1.129 205 V CA -0.723 61.530 62.300 -0.080 0.000 0.932 205 V CB 2.083 33.860 31.823 -0.076 0.000 1.024 205 V HN 0.897 nan 8.190 nan 0.000 0.426 206 E N 4.664 124.801 120.200 -0.104 0.000 2.383 206 E HA 0.592 4.945 4.350 0.005 0.000 0.275 206 E C -1.924 174.610 176.600 -0.110 0.000 0.918 206 E CA -0.754 55.570 56.400 -0.126 0.000 0.764 206 E CB 2.916 32.552 29.700 -0.106 0.000 1.252 206 E HN 0.640 nan 8.360 nan 0.000 0.449 207 K N 1.232 121.554 120.400 -0.130 0.000 2.435 207 K HA 0.540 4.864 4.320 0.005 0.000 0.251 207 K C -1.120 175.456 176.600 -0.041 0.000 0.954 207 K CA -0.906 55.328 56.287 -0.090 0.000 0.820 207 K CB 2.301 34.733 32.500 -0.113 0.000 1.292 207 K HN 0.483 nan 8.250 nan 0.000 0.436 208 T N 1.104 115.663 114.554 0.008 0.000 2.861 208 T HA 0.483 4.836 4.350 0.005 0.000 0.287 208 T C -0.847 173.924 174.700 0.117 0.000 1.003 208 T CA -0.784 61.363 62.100 0.078 0.000 0.977 208 T CB 1.492 70.395 68.868 0.059 0.000 0.996 208 T HN 0.434 nan 8.240 nan 0.000 0.448 209 V N -0.192 119.856 119.914 0.224 0.000 2.876 209 V HA 1.042 5.165 4.120 0.005 0.000 0.312 209 V C -0.600 175.716 176.094 0.370 0.000 1.085 209 V CA -1.283 61.185 62.300 0.280 0.000 0.945 209 V CB 1.467 33.484 31.823 0.323 0.000 1.017 209 V HN 1.097 nan 8.190 nan 0.000 0.428 210 A N 3.937 126.904 122.820 0.245 0.000 2.355 210 A HA 1.033 5.356 4.320 0.005 0.000 0.324 210 A C -2.299 175.238 177.584 -0.078 0.000 1.117 210 A CA -1.733 50.336 52.037 0.055 0.000 0.785 210 A CB 0.743 19.755 19.000 0.019 0.000 1.254 210 A HN 0.866 nan 8.150 nan 0.000 0.453 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.790 63.100 -0.517 0.000 0.800 211 P CB 0.000 31.282 31.700 -0.697 0.000 0.726