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 2nn6_1_E DATA FIRST_RESID 5 DATA SEQUENCE TLSEAEKVYI VHGVQEDLRV DGRGCEDYRC VEVETDVVSN TSGSARVKLG DATA SEQUENCE HTDILVGVKA EMGTPKLEKP NEGYLEFFVD CSASATPEFE GRGGDDLGTE DATA SEQUENCE IANTLYRIFN NKSSVDLKTL CISPREHCWV LYVDVLLLEC GGNLFDAISI DATA SEQUENCE AVKAALFNTR IPRVRVLEXX XXXXDIELSD DPYDCIRLSV ENVPCIVTLC DATA SEQUENCE KIGYRHVVDA TLQEEACSLA SLLVSVTSKG VVTCMRKVGK GSLDPESIFE DATA SEQUENCE MMETGKRVGK VLHASLQSVV HKEESLGPKR Q 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.704 174.700 0.007 0.000 1.109 5 T CA 0.000 62.100 62.100 0.000 0.000 1.349 5 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 6 L N 0.756 121.983 121.223 0.007 0.000 2.572 6 L HA 0.836 5.176 4.340 0.000 0.000 0.249 6 L C -0.681 176.197 176.870 0.013 0.000 1.114 6 L CA -0.775 54.073 54.840 0.012 0.000 0.933 6 L CB 0.629 42.695 42.059 0.011 0.000 1.131 6 L HN 0.589 nan 8.230 nan 0.000 0.507 7 S N 0.787 116.496 115.700 0.016 0.000 2.537 7 S HA 0.641 5.111 4.470 0.000 0.000 0.301 7 S C 1.020 175.635 174.600 0.026 0.000 1.092 7 S CA 0.131 58.341 58.200 0.017 0.000 1.048 7 S CB 1.528 64.737 63.200 0.014 0.000 1.053 7 S HN 0.729 nan 8.310 nan 0.000 0.501 8 E N 4.132 124.347 120.200 0.025 0.000 2.051 8 E HA -0.024 4.326 4.350 0.000 0.000 0.189 8 E C 1.949 178.572 176.600 0.040 0.000 0.979 8 E CA 1.167 57.586 56.400 0.031 0.000 0.803 8 E CB -0.976 28.740 29.700 0.026 0.000 0.761 8 E HN 0.681 nan 8.360 nan 0.000 0.451 9 A N 2.494 125.334 122.820 0.033 0.000 1.958 9 A HA -0.280 4.040 4.320 0.000 0.000 0.221 9 A C 2.163 179.778 177.584 0.051 0.000 1.178 9 A CA 2.324 54.383 52.037 0.036 0.000 0.642 9 A CB -0.661 18.354 19.000 0.024 0.000 0.816 9 A HN 0.625 nan 8.150 nan 0.000 0.453 10 E N 0.166 120.396 120.200 0.049 0.000 2.216 10 E HA -0.132 4.218 4.350 0.000 0.000 0.192 10 E C 1.811 178.468 176.600 0.096 0.000 0.973 10 E CA 0.822 57.261 56.400 0.065 0.000 0.851 10 E CB -0.471 29.252 29.700 0.039 0.000 0.804 10 E HN 0.789 nan 8.360 nan 0.000 0.477 11 K N 1.840 122.284 120.400 0.074 0.000 2.360 11 K HA -0.086 4.234 4.320 0.000 0.000 0.201 11 K C 2.040 178.695 176.600 0.091 0.000 1.046 11 K CA 1.138 57.470 56.287 0.074 0.000 0.940 11 K CB -0.244 32.286 32.500 0.050 0.000 0.748 11 K HN 0.077 nan 8.250 nan 0.000 0.465 12 V N 0.916 120.893 119.914 0.105 0.000 2.220 12 V HA -0.303 3.817 4.120 0.000 0.000 0.246 12 V C 2.124 178.309 176.094 0.151 0.000 1.049 12 V CA 1.984 64.357 62.300 0.121 0.000 1.003 12 V CB -0.567 31.325 31.823 0.114 0.000 0.634 12 V HN 0.521 nan 8.190 nan 0.000 0.444 13 Y N 0.719 121.059 120.300 0.066 0.000 2.081 13 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 13 Y C 2.244 178.191 175.900 0.078 0.000 1.163 13 Y CA 2.538 60.680 58.100 0.069 0.000 1.135 13 Y CB -0.394 38.088 38.460 0.037 0.000 0.970 13 Y HN 0.364 nan 8.280 nan 0.000 0.498 14 I N -0.199 120.531 120.570 0.267 0.000 2.147 14 I HA -0.423 3.747 4.170 0.000 0.000 0.245 14 I C 2.249 178.379 176.117 0.020 0.000 1.059 14 I CA 2.123 63.526 61.300 0.171 0.000 1.320 14 I CB -0.985 37.093 38.000 0.130 0.000 1.021 14 I HN 0.316 nan 8.210 nan 0.000 0.415 15 V N -2.255 117.658 119.914 -0.000 0.000 2.346 15 V HA -0.179 3.941 4.120 0.000 0.000 0.244 15 V C 2.474 178.510 176.094 -0.096 0.000 1.037 15 V CA 1.483 63.758 62.300 -0.042 0.000 1.029 15 V CB -1.130 30.669 31.823 -0.039 0.000 0.663 15 V HN 0.353 nan 8.190 nan 0.000 0.454 16 H N 1.560 120.536 119.070 -0.157 0.000 2.321 16 H HA -0.050 4.506 4.556 0.000 0.000 0.300 16 H C 2.506 177.662 175.328 -0.288 0.000 1.087 16 H CA 2.183 58.119 56.048 -0.187 0.000 1.319 16 H CB -0.645 29.002 29.762 -0.190 0.000 1.379 16 H HN 0.531 nan 8.280 nan 0.000 0.501 17 G N 0.132 108.671 108.800 -0.436 0.000 2.469 17 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 17 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 17 G C 1.856 176.652 174.900 -0.173 0.000 1.150 17 G CA 1.247 46.006 45.100 -0.569 0.000 0.763 17 G HN 0.329 nan 8.290 nan 0.000 0.561 18 V N 0.034 119.886 119.914 -0.104 0.000 2.871 18 V HA -0.095 4.025 4.120 0.000 0.000 0.256 18 V C 2.707 178.781 176.094 -0.034 0.000 1.082 18 V CA 1.667 63.942 62.300 -0.042 0.000 1.105 18 V CB -0.060 31.747 31.823 -0.027 0.000 0.713 18 V HN 0.432 nan 8.190 nan 0.000 0.473 19 Q N -0.536 119.240 119.800 -0.042 0.000 2.096 19 Q HA -0.091 4.249 4.340 0.000 0.000 0.197 19 Q C 2.051 178.054 176.000 0.004 0.000 0.964 19 Q CA 0.831 56.626 55.803 -0.013 0.000 0.838 19 Q CB -0.056 28.659 28.738 -0.039 0.000 0.906 19 Q HN 0.529 nan 8.270 nan 0.000 0.444 20 E N 0.937 121.134 120.200 -0.005 0.000 2.463 20 E HA -0.143 4.207 4.350 0.000 0.000 0.201 20 E C -0.421 176.183 176.600 0.008 0.000 1.045 20 E CA 0.664 57.067 56.400 0.005 0.000 0.872 20 E CB -0.173 29.512 29.700 -0.024 0.000 0.797 20 E HN 0.250 nan 8.360 nan 0.000 0.538 21 D N -0.746 119.656 120.400 0.003 0.000 2.746 21 D HA -0.201 4.439 4.640 0.000 0.000 0.236 21 D C -0.511 175.801 176.300 0.020 0.000 1.129 21 D CA 0.404 54.409 54.000 0.009 0.000 0.691 21 D CB -1.255 39.553 40.800 0.014 0.000 1.077 21 D HN 0.175 nan 8.370 nan 0.000 0.432 22 L N -0.091 121.146 121.223 0.024 0.000 2.725 22 L HA 0.224 4.564 4.340 0.000 0.000 0.270 22 L C 1.329 178.258 176.870 0.098 0.000 1.422 22 L CA -0.749 54.130 54.840 0.064 0.000 0.770 22 L CB 0.199 42.308 42.059 0.083 0.000 1.081 22 L HN -0.108 nan 8.230 nan 0.000 0.527 23 R N 0.380 120.919 120.500 0.066 0.000 2.401 23 R HA -0.262 4.078 4.340 0.000 0.000 0.210 23 R C 1.378 177.771 176.300 0.155 0.000 1.054 23 R CA 2.606 58.751 56.100 0.075 0.000 0.789 23 R CB -0.962 29.362 30.300 0.040 0.000 0.869 23 R HN 0.494 nan 8.270 nan 0.000 0.406 24 V N -4.380 115.609 119.914 0.124 0.000 3.601 24 V HA 0.053 4.173 4.120 0.000 0.000 0.188 24 V C -0.206 175.925 176.094 0.061 0.000 1.532 24 V CA 0.296 62.668 62.300 0.120 0.000 1.069 24 V CB -0.147 31.733 31.823 0.095 0.000 1.084 24 V HN 0.386 nan 8.190 nan 0.000 0.537 25 D N 2.306 122.737 120.400 0.050 0.000 2.638 25 D HA 0.385 5.025 4.640 0.000 0.000 0.245 25 D C 1.292 177.613 176.300 0.034 0.000 1.176 25 D CA 0.295 54.316 54.000 0.036 0.000 0.996 25 D CB 0.170 40.990 40.800 0.034 0.000 1.012 25 D HN 1.126 nan 8.370 nan 0.000 0.515 26 G N 2.111 110.933 108.800 0.038 0.000 2.309 26 G HA2 -0.364 3.596 3.960 0.000 0.000 0.286 26 G HA3 -0.364 3.596 3.960 0.000 0.000 0.286 26 G C 0.215 175.136 174.900 0.034 0.000 1.002 26 G CA 0.142 45.264 45.100 0.035 0.000 0.786 26 G HN 0.540 nan 8.290 nan 0.000 0.511 27 R N -0.266 120.255 120.500 0.036 0.000 2.346 27 R HA 0.499 4.839 4.340 0.000 0.000 0.311 27 R C 1.608 177.925 176.300 0.029 0.000 0.983 27 R CA -0.137 55.979 56.100 0.028 0.000 0.880 27 R CB 1.244 31.554 30.300 0.016 0.000 1.100 27 R HN 0.161 nan 8.270 nan 0.000 0.453 28 G N 0.843 109.656 108.800 0.022 0.000 2.707 28 G HA2 -0.215 3.745 3.960 0.000 0.000 0.192 28 G HA3 -0.215 3.745 3.960 0.000 0.000 0.192 28 G C 0.827 175.732 174.900 0.007 0.000 1.471 28 G CA 0.829 45.941 45.100 0.018 0.000 0.865 28 G HN 0.646 nan 8.290 nan 0.000 0.529 29 C N -1.511 117.786 119.300 -0.005 0.000 2.508 29 C HA 0.405 4.865 4.460 0.000 0.000 0.407 29 C C 1.150 176.112 174.990 -0.046 0.000 1.494 29 C CA 0.197 59.198 59.018 -0.029 0.000 2.531 29 C CB -0.563 27.153 27.740 -0.039 0.000 2.480 29 C HN 0.547 nan 8.230 nan 0.000 0.614 30 E N 2.228 122.409 120.200 -0.032 0.000 2.280 30 E HA 0.216 4.566 4.350 0.000 0.000 0.279 30 E C -1.142 175.485 176.600 0.046 0.000 1.325 30 E CA 0.044 56.437 56.400 -0.013 0.000 1.486 30 E CB -0.031 29.662 29.700 -0.013 0.000 1.466 30 E HN 0.594 nan 8.360 nan 0.000 0.473 31 D N 0.610 121.024 120.400 0.024 0.000 2.192 31 D HA 0.219 4.859 4.640 0.000 0.000 0.246 31 D C -0.416 175.905 176.300 0.035 0.000 1.042 31 D CA -0.277 53.756 54.000 0.056 0.000 0.847 31 D CB 1.456 42.272 40.800 0.026 0.000 1.186 31 D HN 0.127 nan 8.370 nan 0.000 0.461 32 Y N 0.853 121.149 120.300 -0.007 0.000 2.780 32 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 32 Y C 0.563 176.454 175.900 -0.014 0.000 1.216 32 Y CA -0.511 57.584 58.100 -0.009 0.000 1.245 32 Y CB 1.129 39.585 38.460 -0.006 0.000 1.492 32 Y HN 0.247 nan 8.280 nan 0.000 0.660 33 R N -0.838 119.787 120.500 0.209 0.000 2.680 33 R HA 0.405 4.745 4.340 0.000 0.000 0.269 33 R C -1.620 174.734 176.300 0.090 0.000 1.026 33 R CA -0.952 55.202 56.100 0.089 0.000 0.889 33 R CB 0.682 30.983 30.300 0.003 0.000 1.241 33 R HN 0.652 nan 8.270 nan 0.000 0.463 34 C N 2.337 121.664 119.300 0.045 0.000 2.031 34 C HA 0.033 4.493 4.460 0.000 0.000 0.424 34 C C 0.267 175.275 174.990 0.030 0.000 1.497 34 C CA 0.517 59.553 59.018 0.029 0.000 1.458 34 C CB -1.501 26.248 27.740 0.014 0.000 2.692 34 C HN 0.388 nan 8.230 nan 0.000 0.619 35 V N 7.146 127.082 119.914 0.038 0.000 2.378 35 V HA 0.482 4.602 4.120 0.000 0.000 0.288 35 V C -0.387 175.716 176.094 0.014 0.000 1.016 35 V CA -0.302 62.020 62.300 0.037 0.000 0.840 35 V CB 1.887 33.753 31.823 0.071 0.000 0.994 35 V HN 0.853 nan 8.190 nan 0.000 0.431 36 E N 4.455 124.662 120.200 0.012 0.000 2.299 36 E HA 0.804 5.154 4.350 0.000 0.000 0.265 36 E C -1.159 175.446 176.600 0.008 0.000 0.911 36 E CA -0.954 55.450 56.400 0.006 0.000 0.789 36 E CB 2.155 31.858 29.700 0.005 0.000 1.246 36 E HN 0.210 nan 8.360 nan 0.000 0.427 37 V N 1.457 121.374 119.914 0.005 0.000 2.540 37 V HA 0.383 4.503 4.120 0.000 0.000 0.302 37 V C -0.767 175.331 176.094 0.007 0.000 1.035 37 V CA -0.903 61.402 62.300 0.008 0.000 0.873 37 V CB 1.674 33.502 31.823 0.007 0.000 0.992 37 V HN 0.594 nan 8.190 nan 0.000 0.428 38 E N 2.765 122.970 120.200 0.009 0.000 2.133 38 E HA 0.396 4.747 4.350 0.000 0.000 0.274 38 E C -0.136 176.471 176.600 0.010 0.000 0.930 38 E CA -0.373 56.032 56.400 0.008 0.000 0.770 38 E CB 1.957 31.662 29.700 0.008 0.000 1.104 38 E HN 0.805 nan 8.360 nan 0.000 0.403 39 T N -0.167 114.394 114.554 0.011 0.000 2.806 39 T HA 0.417 4.767 4.350 0.000 0.000 0.290 39 T C -0.453 174.254 174.700 0.012 0.000 0.966 39 T CA -0.833 61.276 62.100 0.016 0.000 1.060 39 T CB 0.369 69.250 68.868 0.022 0.000 0.927 39 T HN 0.350 nan 8.240 nan 0.000 0.485 40 D N 1.056 121.463 120.400 0.012 0.000 6.041 40 D HA -0.078 4.562 4.640 0.000 0.000 0.239 40 D C 0.252 176.555 176.300 0.006 0.000 1.667 40 D CA 0.693 54.698 54.000 0.008 0.000 1.478 40 D CB -0.953 39.851 40.800 0.008 0.000 0.683 40 D HN 0.515 nan 8.370 nan 0.000 0.375 41 V N 0.358 120.275 119.914 0.004 0.000 3.443 41 V HA 0.084 4.204 4.120 0.000 0.000 0.277 41 V C 0.324 176.419 176.094 0.001 0.000 1.648 41 V CA -0.204 62.098 62.300 0.003 0.000 1.058 41 V CB 1.201 33.027 31.823 0.004 0.000 0.877 41 V HN 0.417 nan 8.190 nan 0.000 0.417 42 V N 1.756 121.670 119.914 0.000 0.000 2.288 42 V HA 0.249 4.369 4.120 0.000 0.000 0.266 42 V C 1.083 177.176 176.094 -0.003 0.000 1.048 42 V CA 0.300 62.599 62.300 -0.003 0.000 0.842 42 V CB 1.066 32.886 31.823 -0.006 0.000 1.064 42 V HN 0.397 nan 8.190 nan 0.000 0.472 43 S N 3.805 119.504 115.700 -0.003 0.000 3.110 43 S HA 0.005 4.475 4.470 0.000 0.000 0.253 43 S C 1.187 175.785 174.600 -0.005 0.000 1.074 43 S CA 0.427 58.626 58.200 -0.002 0.000 1.201 43 S CB -0.707 62.492 63.200 -0.002 0.000 0.889 43 S HN 0.837 nan 8.310 nan 0.000 0.490 44 N N 0.501 119.197 118.700 -0.007 0.000 2.143 44 N HA 0.093 4.833 4.740 0.000 0.000 0.229 44 N C -0.511 174.991 175.510 -0.013 0.000 1.294 44 N CA 0.104 53.146 53.050 -0.012 0.000 0.883 44 N CB 0.910 39.385 38.487 -0.019 0.000 1.148 44 N HN 0.372 nan 8.380 nan 0.000 0.511 45 T N -4.206 110.345 114.554 -0.005 0.000 2.652 45 T HA 0.216 4.566 4.350 0.000 0.000 0.303 45 T C 0.203 174.909 174.700 0.011 0.000 1.738 45 T CA -0.735 61.365 62.100 0.000 0.000 0.969 45 T CB 0.534 69.397 68.868 -0.008 0.000 1.778 45 T HN -0.076 nan 8.240 nan 0.000 0.494 46 S N 0.780 116.493 115.700 0.023 0.000 2.182 46 S HA 0.388 4.858 4.470 0.000 0.000 0.193 46 S C 1.468 176.078 174.600 0.017 0.000 1.427 46 S CA -0.007 58.212 58.200 0.031 0.000 2.227 46 S CB -1.400 61.834 63.200 0.057 0.000 0.324 46 S HN 1.587 nan 8.310 nan 0.000 0.355 47 G N 0.633 109.442 108.800 0.016 0.000 2.168 47 G HA2 0.309 4.269 3.960 0.000 0.000 0.240 47 G HA3 0.309 4.269 3.960 0.000 0.000 0.240 47 G C -0.500 174.399 174.900 -0.001 0.000 1.080 47 G CA 0.049 45.154 45.100 0.008 0.000 0.877 47 G HN 0.623 nan 8.290 nan 0.000 0.446 48 S N 0.087 115.792 115.700 0.007 0.000 2.543 48 S HA 0.790 5.260 4.470 0.000 0.000 0.273 48 S C -0.283 174.323 174.600 0.010 0.000 1.152 48 S CA 0.051 58.253 58.200 0.003 0.000 0.910 48 S CB 2.008 65.210 63.200 0.003 0.000 1.105 48 S HN 1.869 nan 8.310 nan 0.000 0.465 49 A N 2.132 124.956 122.820 0.006 0.000 2.594 49 A HA 0.842 5.162 4.320 0.000 0.000 0.296 49 A C -1.220 176.369 177.584 0.008 0.000 1.061 49 A CA -0.779 51.264 52.037 0.011 0.000 0.689 49 A CB 1.541 20.552 19.000 0.019 0.000 1.280 49 A HN 0.726 nan 8.150 nan 0.000 0.406 50 R N 1.933 122.439 120.500 0.010 0.000 2.407 50 R HA 0.572 4.912 4.340 0.000 0.000 0.298 50 R C -1.725 174.582 176.300 0.012 0.000 1.166 50 R CA -0.225 55.881 56.100 0.010 0.000 1.006 50 R CB 1.104 31.410 30.300 0.010 0.000 1.145 50 R HN 0.539 nan 8.270 nan 0.000 0.538 51 V N 4.620 124.543 119.914 0.014 0.000 2.394 51 V HA 0.334 4.454 4.120 0.000 0.000 0.282 51 V C 0.038 176.143 176.094 0.019 0.000 1.031 51 V CA -0.665 61.645 62.300 0.017 0.000 0.881 51 V CB 1.485 33.321 31.823 0.020 0.000 0.982 51 V HN 0.480 nan 8.190 nan 0.000 0.451 52 K N 4.889 125.301 120.400 0.019 0.000 2.339 52 K HA 0.492 4.812 4.320 0.000 0.000 0.264 52 K C -1.680 174.930 176.600 0.016 0.000 0.986 52 K CA -0.680 55.618 56.287 0.018 0.000 0.866 52 K CB 1.444 33.953 32.500 0.016 0.000 1.103 52 K HN 0.526 nan 8.250 nan 0.000 0.441 53 L N 4.286 125.519 121.223 0.016 0.000 2.280 53 L HA 0.317 4.657 4.340 0.000 0.000 0.287 53 L C 1.203 178.042 176.870 -0.052 0.000 1.023 53 L CA 0.960 55.807 54.840 0.011 0.000 0.819 53 L CB 1.412 43.495 42.059 0.040 0.000 1.212 53 L HN 1.026 nan 8.230 nan 0.000 0.420 54 G N 2.905 111.632 108.800 -0.121 0.000 2.879 54 G HA2 -0.432 3.528 3.960 0.000 0.000 0.353 54 G HA3 -0.432 3.528 3.960 0.000 0.000 0.353 54 G C 0.615 175.292 174.900 -0.372 0.000 1.182 54 G CA 1.191 46.078 45.100 -0.356 0.000 0.957 54 G HN 0.809 nan 8.290 nan 0.000 0.587 55 H N 0.299 119.383 119.070 0.023 0.000 2.475 55 H HA 0.595 5.151 4.556 0.000 0.000 0.276 55 H C 0.622 175.966 175.328 0.025 0.000 1.126 55 H CA 0.524 56.585 56.048 0.022 0.000 1.023 55 H CB 0.488 30.262 29.762 0.019 0.000 1.669 55 H HN 0.578 nan 8.280 nan 0.000 0.573 56 T N 0.381 114.989 114.554 0.090 0.000 2.908 56 T HA 0.344 4.694 4.350 0.000 0.000 0.290 56 T C -1.382 173.347 174.700 0.048 0.000 1.034 56 T CA -0.849 61.295 62.100 0.073 0.000 1.010 56 T CB 1.444 70.352 68.868 0.066 0.000 1.068 56 T HN 0.206 nan 8.240 nan 0.000 0.481 57 D N 3.185 123.610 120.400 0.042 0.000 2.757 57 D HA 0.514 5.154 4.640 0.000 0.000 0.249 57 D C -0.897 175.416 176.300 0.022 0.000 1.168 57 D CA -0.225 53.793 54.000 0.030 0.000 0.870 57 D CB 1.995 42.813 40.800 0.030 0.000 1.411 57 D HN 0.410 nan 8.370 nan 0.000 0.525 58 I N 1.222 121.801 120.570 0.015 0.000 2.689 58 I HA 0.454 4.624 4.170 0.000 0.000 0.299 58 I C -0.960 175.159 176.117 0.004 0.000 1.059 58 I CA -0.674 60.630 61.300 0.006 0.000 1.055 58 I CB 1.964 39.963 38.000 -0.002 0.000 1.243 58 I HN 0.148 nan 8.210 nan 0.000 0.425 59 L N 5.231 126.454 121.223 -0.000 0.000 2.464 59 L HA 0.741 5.081 4.340 0.000 0.000 0.266 59 L C -1.049 175.814 176.870 -0.011 0.000 0.965 59 L CA -0.461 54.377 54.840 -0.002 0.000 0.833 59 L CB 2.213 44.273 42.059 0.002 0.000 1.296 59 L HN 0.241 nan 8.230 nan 0.000 0.405 60 V N 1.233 121.137 119.914 -0.017 0.000 2.709 60 V HA 0.934 5.054 4.120 0.000 0.000 0.308 60 V C 0.182 176.252 176.094 -0.040 0.000 1.062 60 V CA -0.568 61.709 62.300 -0.038 0.000 0.901 60 V CB 1.806 33.593 31.823 -0.061 0.000 1.003 60 V HN 0.810 nan 8.190 nan 0.000 0.425 61 G N 2.104 110.875 108.800 -0.048 0.000 2.511 61 G HA2 0.790 4.751 3.960 0.000 0.000 0.318 61 G HA3 0.790 4.751 3.960 0.000 0.000 0.318 61 G C -1.523 173.343 174.900 -0.055 0.000 1.210 61 G CA -0.781 44.295 45.100 -0.039 0.000 0.969 61 G HN 0.650 nan 8.290 nan 0.000 0.484 62 V N -0.127 119.769 119.914 -0.030 0.000 2.932 62 V HA 0.675 4.795 4.120 0.000 0.000 0.307 62 V C -0.410 175.697 176.094 0.022 0.000 1.147 62 V CA -0.882 61.407 62.300 -0.018 0.000 0.951 62 V CB 2.114 33.919 31.823 -0.030 0.000 1.031 62 V HN 0.972 nan 8.190 nan 0.000 0.426 63 K N 1.855 122.287 120.400 0.054 0.000 2.509 63 K HA 0.910 5.230 4.320 0.000 0.000 0.266 63 K C -0.966 175.671 176.600 0.061 0.000 0.987 63 K CA -0.351 55.969 56.287 0.055 0.000 0.868 63 K CB 2.499 35.016 32.500 0.029 0.000 1.421 63 K HN 0.967 nan 8.250 nan 0.000 0.444 64 A N 1.745 124.556 122.820 -0.015 0.000 2.311 64 A HA 0.722 5.042 4.320 0.000 0.000 0.334 64 A C -1.145 176.212 177.584 -0.378 0.000 1.139 64 A CA -0.415 51.479 52.037 -0.239 0.000 0.830 64 A CB 1.117 19.939 19.000 -0.295 0.000 1.234 64 A HN 0.651 nan 8.150 nan 0.000 0.483 65 E N -0.021 119.831 120.200 -0.581 0.000 2.392 65 E HA 0.473 4.823 4.350 0.000 0.000 0.279 65 E C -0.878 175.470 176.600 -0.420 0.000 0.964 65 E CA -0.350 55.827 56.400 -0.371 0.000 0.777 65 E CB 1.939 31.594 29.700 -0.075 0.000 1.249 65 E HN 0.756 nan 8.360 nan 0.000 0.449 66 M N -0.295 119.160 119.600 -0.242 0.000 2.634 66 M HA 0.791 5.271 4.480 0.000 0.000 0.251 66 M C 0.895 177.231 176.300 0.060 0.000 1.092 66 M CA -0.305 54.938 55.300 -0.095 0.000 1.015 66 M CB 0.454 32.998 32.600 -0.095 0.000 1.427 66 M HN 0.623 nan 8.290 nan 0.000 0.580 67 G N -0.027 108.899 108.800 0.211 0.000 2.752 67 G HA2 -0.177 3.783 3.960 0.000 0.000 0.234 67 G HA3 -0.177 3.783 3.960 0.000 0.000 0.234 67 G C -0.462 174.474 174.900 0.060 0.000 1.367 67 G CA -0.419 44.782 45.100 0.168 0.000 0.879 67 G HN 0.952 nan 8.290 nan 0.000 0.563 68 T N 2.863 117.416 114.554 -0.002 0.000 2.777 68 T HA 0.296 4.646 4.350 0.000 0.000 0.273 68 T C -0.441 174.249 174.700 -0.017 0.000 1.016 68 T CA 1.012 63.096 62.100 -0.027 0.000 1.156 68 T CB 0.880 69.732 68.868 -0.027 0.000 1.019 68 T HN 0.658 nan 8.240 nan 0.000 0.503 69 P HA 0.291 nan 4.420 nan 0.000 0.272 69 P C 0.323 177.296 177.300 -0.545 0.000 1.276 69 P CA 0.187 63.134 63.100 -0.255 0.000 0.871 69 P CB 0.871 32.437 31.700 -0.223 0.000 1.313 70 K N -2.257 117.988 120.400 -0.259 0.000 5.740 70 K HA 0.137 4.457 4.320 0.000 0.000 0.782 70 K C -0.405 176.134 176.600 -0.101 0.000 0.888 70 K CA -0.611 55.564 56.287 -0.186 0.000 1.087 70 K CB -0.773 31.560 32.500 -0.279 0.000 2.105 70 K HN -0.124 nan 8.250 nan 0.000 1.063 71 L N 0.731 121.910 121.223 -0.073 0.000 2.588 71 L HA 0.206 4.546 4.340 0.000 0.000 0.194 71 L C 1.283 178.127 176.870 -0.043 0.000 1.070 71 L CA 0.203 55.016 54.840 -0.046 0.000 0.852 71 L CB 0.265 42.311 42.059 -0.023 0.000 1.199 71 L HN 0.508 nan 8.230 nan 0.000 0.486 72 E N 0.887 121.065 120.200 -0.038 0.000 2.358 72 E HA -0.072 4.278 4.350 0.000 0.000 0.195 72 E C 0.158 176.736 176.600 -0.037 0.000 1.010 72 E CA 0.732 57.116 56.400 -0.027 0.000 0.856 72 E CB 0.292 29.984 29.700 -0.013 0.000 0.795 72 E HN 0.417 nan 8.360 nan 0.000 0.504 73 K N 0.671 121.032 120.400 -0.064 0.000 3.271 73 K HA 0.159 4.479 4.320 0.000 0.000 0.192 73 K C -2.017 174.522 176.600 -0.101 0.000 1.108 73 K CA -1.027 55.217 56.287 -0.071 0.000 0.902 73 K CB 1.510 33.965 32.500 -0.074 0.000 0.889 73 K HN -0.085 nan 8.250 nan 0.000 0.520 74 P HA -0.197 nan 4.420 nan 0.000 0.215 74 P C 0.106 177.374 177.300 -0.053 0.000 1.157 74 P CA 1.268 64.321 63.100 -0.078 0.000 0.863 74 P CB -0.062 31.601 31.700 -0.060 0.000 0.787 75 N N 1.484 120.164 118.700 -0.033 0.000 2.747 75 N HA -0.060 4.680 4.740 0.000 0.000 0.252 75 N C 0.223 175.732 175.510 -0.002 0.000 1.352 75 N CA 0.396 53.439 53.050 -0.011 0.000 0.960 75 N CB -0.663 37.819 38.487 -0.007 0.000 1.303 75 N HN 0.497 nan 8.380 nan 0.000 0.518 76 E N -2.016 118.181 120.200 -0.005 0.000 2.357 76 E HA 0.606 4.956 4.350 0.000 0.000 0.264 76 E C -1.228 175.397 176.600 0.042 0.000 1.164 76 E CA -1.407 55.003 56.400 0.017 0.000 0.893 76 E CB 0.494 30.197 29.700 0.006 0.000 1.619 76 E HN 0.006 nan 8.360 nan 0.000 0.464 77 G N 0.495 109.348 108.800 0.088 0.000 2.617 77 G HA2 0.605 4.565 3.960 0.000 0.000 0.306 77 G HA3 0.605 4.565 3.960 0.000 0.000 0.306 77 G C -1.420 173.632 174.900 0.254 0.000 1.360 77 G CA -0.751 44.458 45.100 0.181 0.000 0.983 77 G HN 0.538 nan 8.290 nan 0.000 0.496 78 Y N 0.357 120.686 120.300 0.048 0.000 2.602 78 Y HA 0.833 5.383 4.550 0.000 0.000 0.342 78 Y C -1.333 174.582 175.900 0.024 0.000 1.029 78 Y CA -1.802 56.318 58.100 0.033 0.000 1.080 78 Y CB 1.668 40.143 38.460 0.025 0.000 1.284 78 Y HN 0.299 nan 8.280 nan 0.000 0.485 79 L N 2.266 123.449 121.223 -0.068 0.000 2.344 79 L HA 0.436 4.776 4.340 0.000 0.000 0.272 79 L C -0.377 176.356 176.870 -0.229 0.000 1.035 79 L CA -0.678 54.089 54.840 -0.120 0.000 0.807 79 L CB 1.470 43.647 42.059 0.196 0.000 1.237 79 L HN 0.620 nan 8.230 nan 0.000 0.442 80 E N 1.647 121.713 120.200 -0.223 0.000 2.165 80 E HA 0.417 4.767 4.350 0.000 0.000 0.266 80 E C -1.557 175.159 176.600 0.194 0.000 0.889 80 E CA -0.355 56.016 56.400 -0.049 0.000 0.756 80 E CB 1.567 31.046 29.700 -0.368 0.000 1.131 80 E HN 0.160 nan 8.360 nan 0.000 0.411 81 F N 2.826 122.826 119.950 0.083 0.000 2.426 81 F HA 0.433 4.960 4.527 -0.000 0.000 0.348 81 F C -0.220 175.726 175.800 0.242 0.000 1.124 81 F CA -0.870 57.189 58.000 0.099 0.000 1.008 81 F CB 0.841 39.835 39.000 -0.010 0.000 1.139 81 F HN 0.277 nan 8.300 nan 0.000 0.452 82 F N 2.901 122.954 119.950 0.172 0.000 2.520 82 F HA 0.780 5.307 4.527 0.000 0.000 0.322 82 F C -0.828 175.015 175.800 0.071 0.000 1.103 82 F CA -1.061 57.009 58.000 0.116 0.000 0.926 82 F CB 1.575 40.626 39.000 0.086 0.000 1.154 82 F HN 0.127 nan 8.300 nan 0.000 0.453 83 V N 3.975 123.846 119.914 -0.072 0.000 2.823 83 V HA 0.469 4.589 4.120 0.000 0.000 0.312 83 V C -1.032 175.024 176.094 -0.063 0.000 1.072 83 V CA -0.868 61.415 62.300 -0.028 0.000 0.937 83 V CB 2.020 33.821 31.823 -0.037 0.000 1.013 83 V HN 0.708 nan 8.190 nan 0.000 0.430 84 D N 1.316 121.710 120.400 -0.011 0.000 2.671 84 D HA 0.362 5.002 4.640 0.000 0.000 0.232 84 D C -1.393 174.898 176.300 -0.015 0.000 1.114 84 D CA -0.211 53.784 54.000 -0.007 0.000 0.858 84 D CB 2.499 43.320 40.800 0.035 0.000 1.544 84 D HN 0.714 nan 8.370 nan 0.000 0.471 85 C N 2.358 121.646 119.300 -0.020 0.000 2.355 85 C HA 0.700 5.160 4.460 0.000 0.000 0.332 85 C C -0.036 174.959 174.990 0.008 0.000 1.255 85 C CA -0.324 58.682 59.018 -0.021 0.000 1.792 85 C CB 0.555 28.264 27.740 -0.051 0.000 2.300 85 C HN 0.510 nan 8.230 nan 0.000 0.515 86 S N 3.471 119.182 115.700 0.019 0.000 2.462 86 S HA 0.553 5.023 4.470 0.000 0.000 0.294 86 S C 0.946 175.573 174.600 0.045 0.000 1.144 86 S CA 0.101 58.319 58.200 0.030 0.000 1.088 86 S CB 1.427 64.643 63.200 0.028 0.000 1.009 86 S HN 1.286 nan 8.310 nan 0.000 0.484 87 A N 4.080 126.928 122.820 0.046 0.000 2.076 87 A HA -0.023 4.297 4.320 0.000 0.000 0.220 87 A C 2.080 179.695 177.584 0.052 0.000 1.160 87 A CA 1.992 54.062 52.037 0.055 0.000 0.653 87 A CB -0.689 18.338 19.000 0.044 0.000 0.801 87 A HN 0.773 nan 8.150 nan 0.000 0.455 88 S N -0.902 114.823 115.700 0.042 0.000 2.501 88 S HA 0.261 4.731 4.470 0.000 0.000 0.220 88 S C 2.109 176.736 174.600 0.046 0.000 0.997 88 S CA 0.584 58.807 58.200 0.038 0.000 0.919 88 S CB -0.093 63.126 63.200 0.030 0.000 0.778 88 S HN 0.766 nan 8.310 nan 0.000 0.523 89 A N 1.907 124.758 122.820 0.050 0.000 1.832 89 A HA -0.001 4.319 4.320 0.000 0.000 0.214 89 A C 1.503 179.135 177.584 0.080 0.000 1.200 89 A CA 1.442 53.512 52.037 0.055 0.000 0.610 89 A CB -1.039 17.986 19.000 0.042 0.000 0.842 89 A HN 0.488 nan 8.150 nan 0.000 0.444 90 T N -1.832 112.790 114.554 0.113 0.000 2.781 90 T HA 0.465 4.815 4.350 0.000 0.000 0.305 90 T C -1.795 172.984 174.700 0.133 0.000 1.001 90 T CA -1.617 60.591 62.100 0.180 0.000 0.950 90 T CB 1.495 70.596 68.868 0.388 0.000 0.955 90 T HN 0.242 nan 8.240 nan 0.000 0.471 91 P HA -0.111 nan 4.420 nan 0.000 0.229 91 P C 0.669 177.982 177.300 0.021 0.000 1.150 91 P CA 0.929 64.055 63.100 0.043 0.000 0.765 91 P CB 0.516 32.232 31.700 0.026 0.000 0.783 92 E N 0.593 120.811 120.200 0.029 0.000 2.402 92 E HA 0.058 4.408 4.350 0.000 0.000 0.261 92 E C 0.676 177.235 176.600 -0.068 0.000 0.823 92 E CA -0.170 56.173 56.400 -0.095 0.000 1.205 92 E CB -1.188 28.365 29.700 -0.244 0.000 1.431 92 E HN 0.150 nan 8.360 nan 0.000 0.518 93 F N 2.889 122.843 119.950 0.007 0.000 2.473 93 F HA -0.081 4.446 4.527 0.000 0.000 0.405 93 F C 1.559 177.363 175.800 0.007 0.000 0.988 93 F CA 0.609 58.614 58.000 0.007 0.000 1.096 93 F CB -0.131 38.874 39.000 0.009 0.000 0.944 93 F HN 0.139 nan 8.300 nan 0.000 0.530 94 E N 2.277 122.557 120.200 0.134 0.000 3.388 94 E HA 0.165 4.515 4.350 0.000 0.000 0.390 94 E C 2.062 178.713 176.600 0.084 0.000 0.432 94 E CA 0.231 56.684 56.400 0.087 0.000 2.109 94 E CB -0.277 29.448 29.700 0.042 0.000 2.195 94 E HN 0.653 nan 8.360 nan 0.000 0.488 95 G N 0.431 109.267 108.800 0.059 0.000 2.403 95 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 95 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 95 G C 1.154 176.087 174.900 0.054 0.000 1.154 95 G CA 0.275 45.404 45.100 0.049 0.000 0.784 95 G HN 0.061 nan 8.290 nan 0.000 0.538 96 R N 0.223 120.761 120.500 0.063 0.000 2.609 96 R HA 0.268 4.608 4.340 0.000 0.000 0.326 96 R C 1.651 178.020 176.300 0.114 0.000 1.090 96 R CA 0.243 56.382 56.100 0.065 0.000 1.072 96 R CB 0.806 31.135 30.300 0.048 0.000 1.330 96 R HN 0.281 nan 8.270 nan 0.000 0.572 97 G N -0.941 107.958 108.800 0.164 0.000 2.848 97 G HA2 -0.013 3.947 3.960 0.000 0.000 0.213 97 G HA3 -0.013 3.947 3.960 0.000 0.000 0.213 97 G C 1.208 176.185 174.900 0.127 0.000 1.101 97 G CA 0.291 45.596 45.100 0.342 0.000 0.778 97 G HN 0.341 nan 8.290 nan 0.000 0.536 98 G N 1.345 110.172 108.800 0.045 0.000 2.402 98 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 98 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 98 G C 1.242 176.090 174.900 -0.087 0.000 1.162 98 G CA 1.294 46.364 45.100 -0.050 0.000 0.777 98 G HN 0.309 nan 8.290 nan 0.000 0.539 99 D N 0.451 120.825 120.400 -0.043 0.000 2.248 99 D HA -0.178 4.462 4.640 0.000 0.000 0.191 99 D C 1.884 178.139 176.300 -0.075 0.000 1.013 99 D CA 1.486 55.455 54.000 -0.051 0.000 0.883 99 D CB -0.106 40.686 40.800 -0.014 0.000 0.915 99 D HN 0.268 nan 8.370 nan 0.000 0.448 100 D N -0.562 119.782 120.400 -0.093 0.000 1.803 100 D HA -0.145 4.495 4.640 0.000 0.000 0.290 100 D C 1.980 178.197 176.300 -0.138 0.000 1.322 100 D CA 1.322 55.247 54.000 -0.126 0.000 1.110 100 D CB -0.391 40.262 40.800 -0.245 0.000 1.956 100 D HN 0.093 nan 8.370 nan 0.000 0.645 101 L N -0.298 120.802 121.223 -0.205 0.000 2.129 101 L HA 0.063 4.403 4.340 0.000 0.000 0.212 101 L C 2.473 179.299 176.870 -0.073 0.000 1.087 101 L CA 2.121 56.894 54.840 -0.112 0.000 0.757 101 L CB -1.971 40.005 42.059 -0.138 0.000 0.896 101 L HN 0.255 nan 8.230 nan 0.000 0.434 102 G N -0.972 107.760 108.800 -0.115 0.000 2.450 102 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 102 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 102 G C 1.449 176.283 174.900 -0.110 0.000 1.130 102 G CA 1.414 46.453 45.100 -0.103 0.000 0.760 102 G HN 0.507 nan 8.290 nan 0.000 0.557 103 T N -0.476 114.019 114.554 -0.099 0.000 3.010 103 T HA 0.093 4.443 4.350 0.000 0.000 0.252 103 T C 1.981 176.645 174.700 -0.060 0.000 1.047 103 T CA 0.817 62.855 62.100 -0.103 0.000 1.140 103 T CB 0.211 69.023 68.868 -0.093 0.000 0.885 103 T HN 0.420 nan 8.240 nan 0.000 0.464 104 E N 1.465 121.648 120.200 -0.029 0.000 2.007 104 E HA -0.100 4.250 4.350 0.000 0.000 0.194 104 E C 2.085 178.739 176.600 0.090 0.000 0.999 104 E CA 1.123 57.534 56.400 0.018 0.000 0.811 104 E CB -0.209 29.500 29.700 0.015 0.000 0.762 104 E HN 0.440 nan 8.360 nan 0.000 0.450 105 I N 1.202 121.856 120.570 0.141 0.000 2.423 105 I HA -0.230 3.940 4.170 0.000 0.000 0.254 105 I C 2.587 178.739 176.117 0.059 0.000 1.151 105 I CA 0.826 62.230 61.300 0.173 0.000 1.421 105 I CB -0.461 37.586 38.000 0.078 0.000 1.079 105 I HN 0.155 nan 8.210 nan 0.000 0.431 106 A N 1.006 123.840 122.820 0.023 0.000 1.969 106 A HA -0.162 4.158 4.320 0.000 0.000 0.218 106 A C 2.119 179.732 177.584 0.048 0.000 1.169 106 A CA 1.570 53.618 52.037 0.018 0.000 0.635 106 A CB -0.426 18.534 19.000 -0.068 0.000 0.810 106 A HN 0.415 nan 8.150 nan 0.000 0.445 107 N N -0.508 118.212 118.700 0.032 0.000 2.305 107 N HA -0.091 4.649 4.740 0.000 0.000 0.179 107 N C 1.971 177.544 175.510 0.105 0.000 1.019 107 N CA 1.883 54.963 53.050 0.050 0.000 0.869 107 N CB -0.486 37.997 38.487 -0.007 0.000 1.000 107 N HN 0.649 nan 8.380 nan 0.000 0.431 108 T N -0.030 114.599 114.554 0.126 0.000 2.746 108 T HA -0.097 4.253 4.350 0.000 0.000 0.267 108 T C 1.925 176.693 174.700 0.113 0.000 1.039 108 T CA 0.734 62.943 62.100 0.181 0.000 1.142 108 T CB -0.393 68.733 68.868 0.430 0.000 0.866 108 T HN -0.026 nan 8.240 nan 0.000 0.444 109 L N -0.390 120.843 121.223 0.016 0.000 2.395 109 L HA 0.312 4.652 4.340 0.000 0.000 0.218 109 L C 2.034 178.615 176.870 -0.482 0.000 1.130 109 L CA 0.818 55.565 54.840 -0.155 0.000 0.826 109 L CB -0.759 41.199 42.059 -0.169 0.000 0.941 109 L HN 0.351 nan 8.230 nan 0.000 0.451 110 Y N -0.969 119.100 120.300 -0.384 0.000 2.365 110 Y HA -0.131 4.419 4.550 0.000 0.000 0.293 110 Y C 2.685 178.462 175.900 -0.204 0.000 1.119 110 Y CA 1.083 58.936 58.100 -0.412 0.000 1.203 110 Y CB 0.202 38.533 38.460 -0.214 0.000 1.026 110 Y HN 0.074 nan 8.280 nan 0.000 0.549 111 R N 0.461 121.009 120.500 0.079 0.000 2.066 111 R HA 0.015 4.355 4.340 0.000 0.000 0.224 111 R C 2.041 178.354 176.300 0.022 0.000 1.122 111 R CA 1.545 57.692 56.100 0.079 0.000 0.974 111 R CB -0.584 29.774 30.300 0.098 0.000 0.871 111 R HN 0.386 nan 8.270 nan 0.000 0.435 112 I N 0.145 120.749 120.570 0.056 0.000 2.069 112 I HA -0.314 3.856 4.170 0.000 0.000 0.237 112 I C 1.559 177.672 176.117 -0.007 0.000 1.053 112 I CA 1.636 62.966 61.300 0.049 0.000 1.311 112 I CB -0.404 37.678 38.000 0.137 0.000 1.030 112 I HN 0.115 nan 8.210 nan 0.000 0.398 113 F N 0.773 120.600 119.950 -0.204 0.000 2.604 113 F HA -0.106 4.421 4.527 0.000 0.000 0.298 113 F C 2.176 177.863 175.800 -0.190 0.000 1.131 113 F CA 0.997 58.888 58.000 -0.181 0.000 1.457 113 F CB -1.118 37.743 39.000 -0.232 0.000 1.095 113 F HN 0.225 nan 8.300 nan 0.000 0.574 114 N N 0.337 118.997 118.700 -0.067 0.000 2.109 114 N HA -0.173 4.567 4.740 0.000 0.000 0.188 114 N C 1.640 177.138 175.510 -0.020 0.000 1.034 114 N CA 1.238 54.233 53.050 -0.091 0.000 0.846 114 N CB -0.208 38.223 38.487 -0.094 0.000 1.010 114 N HN 0.316 nan 8.380 nan 0.000 0.425 115 N N -0.133 118.559 118.700 -0.013 0.000 2.415 115 N HA -0.072 4.668 4.740 0.000 0.000 0.176 115 N C 1.365 176.862 175.510 -0.023 0.000 1.042 115 N CA 0.029 53.075 53.050 -0.007 0.000 0.902 115 N CB 0.190 38.677 38.487 -0.001 0.000 0.986 115 N HN 0.099 nan 8.380 nan 0.000 0.447 116 K N 1.427 121.797 120.400 -0.050 0.000 2.228 116 K HA -0.103 4.217 4.320 0.000 0.000 0.205 116 K C 0.849 177.419 176.600 -0.049 0.000 1.045 116 K CA 0.880 57.119 56.287 -0.079 0.000 0.931 116 K CB -0.486 31.912 32.500 -0.170 0.000 0.727 116 K HN -0.034 nan 8.250 nan 0.000 0.458 117 S N -1.347 114.339 115.700 -0.022 0.000 3.319 117 S HA -0.215 4.255 4.470 0.000 0.000 0.319 117 S C 0.465 175.061 174.600 -0.005 0.000 1.236 117 S CA 1.025 59.223 58.200 -0.003 0.000 0.964 117 S CB -2.038 61.161 63.200 -0.003 0.000 1.040 117 S HN 0.683 nan 8.310 nan 0.000 0.620 118 S N -0.020 115.668 115.700 -0.021 0.000 2.763 118 S HA 0.434 4.904 4.470 0.000 0.000 0.237 118 S C 0.228 174.840 174.600 0.019 0.000 0.966 118 S CA 0.119 58.309 58.200 -0.016 0.000 1.017 118 S CB 0.146 63.311 63.200 -0.059 0.000 0.780 118 S HN 1.130 nan 8.310 nan 0.000 0.476 119 V N -1.183 118.752 119.914 0.035 0.000 2.357 119 V HA 0.514 4.634 4.120 0.000 0.000 0.284 119 V C -0.850 175.270 176.094 0.042 0.000 1.018 119 V CA -0.989 61.349 62.300 0.063 0.000 0.841 119 V CB 0.632 32.511 31.823 0.093 0.000 0.991 119 V HN 0.093 nan 8.190 nan 0.000 0.437 120 D N 4.892 125.309 120.400 0.028 0.000 2.736 120 D HA 0.143 4.783 4.640 0.000 0.000 0.228 120 D C 1.365 177.674 176.300 0.016 0.000 1.077 120 D CA 0.334 54.337 54.000 0.005 0.000 1.096 120 D CB -0.022 40.762 40.800 -0.027 0.000 1.138 120 D HN 0.652 nan 8.370 nan 0.000 0.461 121 L N 0.466 121.710 121.223 0.035 0.000 2.357 121 L HA -0.267 4.073 4.340 0.000 0.000 0.220 121 L C 2.291 179.179 176.870 0.030 0.000 1.123 121 L CA 1.215 56.085 54.840 0.049 0.000 0.782 121 L CB -0.616 41.470 42.059 0.044 0.000 0.910 121 L HN 0.340 nan 8.230 nan 0.000 0.442 122 K N -0.893 119.511 120.400 0.006 0.000 2.044 122 K HA 0.021 4.341 4.320 0.000 0.000 0.204 122 K C 1.416 177.991 176.600 -0.041 0.000 1.045 122 K CA 1.211 57.491 56.287 -0.011 0.000 0.951 122 K CB -0.677 31.813 32.500 -0.016 0.000 0.738 122 K HN 0.057 nan 8.250 nan 0.000 0.443 123 T N 2.068 116.583 114.554 -0.065 0.000 3.439 123 T HA 0.223 4.573 4.350 0.000 0.000 0.251 123 T C -0.078 174.507 174.700 -0.191 0.000 1.108 123 T CA 0.351 62.368 62.100 -0.138 0.000 0.982 123 T CB -0.475 68.308 68.868 -0.143 0.000 1.024 123 T HN 0.137 nan 8.240 nan 0.000 0.573 124 L N 0.883 122.059 121.223 -0.079 0.000 2.491 124 L HA 0.392 4.732 4.340 0.000 0.000 0.260 124 L C -0.675 176.266 176.870 0.120 0.000 1.200 124 L CA -0.633 54.226 54.840 0.031 0.000 0.882 124 L CB 1.404 43.532 42.059 0.114 0.000 1.058 124 L HN 0.188 nan 8.230 nan 0.000 0.487 125 C N 2.936 122.313 119.300 0.128 0.000 2.796 125 C HA 0.277 4.737 4.460 0.000 0.000 0.365 125 C C 1.183 176.255 174.990 0.137 0.000 0.820 125 C CA -0.520 58.573 59.018 0.124 0.000 1.096 125 C CB -0.842 26.935 27.740 0.062 0.000 1.478 125 C HN 0.775 nan 8.230 nan 0.000 0.635 126 I N 1.795 122.501 120.570 0.227 0.000 2.591 126 I HA -0.058 4.112 4.170 0.000 0.000 0.120 126 I C 1.500 177.721 176.117 0.173 0.000 0.970 126 I CA 1.335 62.774 61.300 0.232 0.000 1.298 126 I CB -0.390 37.797 38.000 0.312 0.000 1.103 126 I HN 0.595 nan 8.210 nan 0.000 0.441 127 S N 3.589 119.429 115.700 0.233 0.000 2.485 127 S HA 0.207 4.677 4.470 0.000 0.000 0.312 127 S C -2.196 172.455 174.600 0.085 0.000 1.102 127 S CA -1.826 56.477 58.200 0.172 0.000 1.066 127 S CB -0.258 63.118 63.200 0.294 0.000 1.102 127 S HN 0.101 nan 8.310 nan 0.000 0.519 128 P HA -0.012 nan 4.420 nan 0.000 0.260 128 P C 0.129 177.424 177.300 -0.009 0.000 1.172 128 P CA 0.524 63.637 63.100 0.022 0.000 0.760 128 P CB 0.235 31.946 31.700 0.019 0.000 0.773 129 R N 0.265 120.747 120.500 -0.030 0.000 3.584 129 R HA -0.198 4.142 4.340 0.000 0.000 0.488 129 R C 0.786 177.031 176.300 -0.093 0.000 0.869 129 R CA 1.453 57.522 56.100 -0.052 0.000 1.325 129 R CB -1.369 28.908 30.300 -0.038 0.000 2.015 129 R HN 0.485 nan 8.270 nan 0.000 0.489 130 E N -1.117 119.003 120.200 -0.134 0.000 3.701 130 E HA 0.231 4.581 4.350 0.000 0.000 0.206 130 E C -0.445 175.891 176.600 -0.439 0.000 1.229 130 E CA 0.216 56.421 56.400 -0.324 0.000 1.573 130 E CB 0.592 30.059 29.700 -0.388 0.000 1.449 130 E HN 0.295 nan 8.360 nan 0.000 0.618 131 H N -0.832 118.256 119.070 0.030 0.000 2.524 131 H HA 0.610 5.166 4.556 0.000 0.000 0.353 131 H C -0.748 174.624 175.328 0.073 0.000 1.136 131 H CA -0.674 55.402 56.048 0.046 0.000 1.193 131 H CB 1.318 31.114 29.762 0.057 0.000 1.558 131 H HN 0.170 nan 8.280 nan 0.000 0.515 132 C N 1.679 121.104 119.300 0.210 0.000 3.173 132 C HA 0.228 4.688 4.460 0.000 0.000 0.310 132 C C -0.604 174.539 174.990 0.256 0.000 1.306 132 C CA -1.049 58.092 59.018 0.206 0.000 1.426 132 C CB 2.423 30.231 27.740 0.114 0.000 1.800 132 C HN 0.804 nan 8.230 nan 0.000 0.470 133 W N 1.656 122.998 121.300 0.069 0.000 2.417 133 W HA 0.680 5.340 4.660 -0.000 0.000 0.317 133 W C -1.399 175.162 176.519 0.072 0.000 1.121 133 W CA -0.101 57.280 57.345 0.060 0.000 1.208 133 W CB 1.555 31.039 29.460 0.040 0.000 1.253 133 W HN 0.440 nan 8.180 nan 0.000 0.533 134 V N 7.238 127.186 119.914 0.057 0.000 2.525 134 V HA 0.396 4.516 4.120 0.000 0.000 0.299 134 V C -0.181 175.838 176.094 -0.125 0.000 1.034 134 V CA -0.806 61.488 62.300 -0.010 0.000 0.863 134 V CB 1.759 33.542 31.823 -0.065 0.000 0.999 134 V HN 0.339 nan 8.190 nan 0.000 0.423 135 L N 4.672 125.821 121.223 -0.123 0.000 2.329 135 L HA 0.605 4.945 4.340 0.000 0.000 0.279 135 L C -1.311 175.396 176.870 -0.271 0.000 1.014 135 L CA -0.710 54.075 54.840 -0.092 0.000 0.814 135 L CB 1.977 44.046 42.059 0.017 0.000 1.257 135 L HN 0.543 nan 8.230 nan 0.000 0.424 136 Y N 1.937 122.165 120.300 -0.120 0.000 2.331 136 Y HA 0.402 4.952 4.550 0.000 0.000 0.338 136 Y C -0.012 175.755 175.900 -0.223 0.000 0.976 136 Y CA -0.772 57.236 58.100 -0.152 0.000 1.137 136 Y CB 1.721 40.107 38.460 -0.124 0.000 1.172 136 Y HN 0.147 nan 8.280 nan 0.000 0.478 137 V N 3.755 123.505 119.914 -0.273 0.000 2.350 137 V HA 0.383 4.503 4.120 0.000 0.000 0.276 137 V C -0.755 175.209 176.094 -0.216 0.000 1.028 137 V CA -0.827 61.205 62.300 -0.446 0.000 0.860 137 V CB 0.958 32.064 31.823 -1.195 0.000 0.990 137 V HN 0.645 nan 8.190 nan 0.000 0.453 138 D N 3.002 123.351 120.400 -0.084 0.000 2.342 138 D HA 0.741 5.381 4.640 0.000 0.000 0.243 138 D C -0.544 175.756 176.300 -0.000 0.000 1.019 138 D CA -0.289 53.728 54.000 0.028 0.000 0.864 138 D CB 2.431 43.262 40.800 0.052 0.000 1.315 138 D HN 0.362 nan 8.370 nan 0.000 0.468 139 V N 1.148 121.082 119.914 0.033 0.000 3.046 139 V HA 0.732 4.852 4.120 0.000 0.000 0.316 139 V C -1.061 175.042 176.094 0.016 0.000 1.104 139 V CA -0.867 61.439 62.300 0.009 0.000 1.006 139 V CB 1.972 33.794 31.823 -0.001 0.000 1.058 139 V HN 0.439 nan 8.190 nan 0.000 0.440 140 L N 2.987 124.213 121.223 0.005 0.000 2.506 140 L HA 0.704 5.044 4.340 0.000 0.000 0.257 140 L C -1.824 175.048 176.870 0.005 0.000 0.964 140 L CA -0.267 54.578 54.840 0.009 0.000 0.836 140 L CB 2.101 44.167 42.059 0.012 0.000 1.384 140 L HN 0.576 nan 8.230 nan 0.000 0.410 141 L N 5.323 126.550 121.223 0.008 0.000 2.381 141 L HA 0.494 4.834 4.340 0.000 0.000 0.274 141 L C 0.120 177.003 176.870 0.021 0.000 0.988 141 L CA -0.630 54.217 54.840 0.012 0.000 0.824 141 L CB 1.729 43.793 42.059 0.008 0.000 1.263 141 L HN 0.683 nan 8.230 nan 0.000 0.410 142 L N 0.962 122.201 121.223 0.026 0.000 2.640 142 L HA 0.434 4.774 4.340 0.000 0.000 0.230 142 L C 0.300 177.194 176.870 0.040 0.000 1.123 142 L CA 0.322 55.180 54.840 0.031 0.000 0.900 142 L CB 0.384 42.459 42.059 0.027 0.000 1.146 142 L HN 0.773 nan 8.230 nan 0.000 0.484 143 E N -1.484 118.744 120.200 0.046 0.000 2.368 143 E HA 0.267 4.617 4.350 0.000 0.000 0.267 143 E C -1.959 174.682 176.600 0.069 0.000 1.216 143 E CA -0.636 55.800 56.400 0.059 0.000 0.891 143 E CB 1.688 31.429 29.700 0.068 0.000 1.524 143 E HN -0.075 nan 8.360 nan 0.000 0.445 144 C N 1.266 120.617 119.300 0.086 0.000 2.571 144 C HA 0.722 5.182 4.460 0.000 0.000 0.343 144 C C 0.619 175.698 174.990 0.147 0.000 1.082 144 C CA 0.291 59.368 59.018 0.097 0.000 1.339 144 C CB -0.325 27.468 27.740 0.087 0.000 1.893 144 C HN 0.723 nan 8.230 nan 0.000 0.445 145 G N 2.994 111.888 108.800 0.156 0.000 3.448 145 G HA2 0.497 4.457 3.960 0.000 0.000 0.261 145 G HA3 0.497 4.457 3.960 0.000 0.000 0.261 145 G C 0.734 175.736 174.900 0.169 0.000 1.173 145 G CA 0.660 45.903 45.100 0.237 0.000 0.835 145 G HN 1.751 nan 8.290 nan 0.000 0.534 146 G N 0.370 109.249 108.800 0.133 0.000 2.731 146 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 146 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 146 G C 0.268 175.202 174.900 0.057 0.000 1.395 146 G CA 0.266 45.419 45.100 0.088 0.000 0.870 146 G HN 1.297 nan 8.290 nan 0.000 0.591 147 N N -1.854 116.878 118.700 0.055 0.000 2.678 147 N HA -0.240 4.500 4.740 0.000 0.000 0.250 147 N C 1.565 177.139 175.510 0.107 0.000 1.136 147 N CA 2.027 55.115 53.050 0.064 0.000 0.757 147 N CB -0.683 37.800 38.487 -0.006 0.000 1.135 147 N HN 1.862 nan 8.380 nan 0.000 0.565 148 L N -0.517 120.771 121.223 0.108 0.000 2.189 148 L HA -0.014 4.327 4.340 0.000 0.000 0.214 148 L C 1.725 178.667 176.870 0.120 0.000 1.097 148 L CA 1.976 56.877 54.840 0.101 0.000 0.764 148 L CB -0.766 41.348 42.059 0.092 0.000 0.900 148 L HN 0.424 nan 8.230 nan 0.000 0.436 149 F N -0.037 119.931 119.950 0.029 0.000 2.408 149 F HA -0.168 4.359 4.527 0.000 0.000 0.300 149 F C 1.958 177.788 175.800 0.049 0.000 1.090 149 F CA 1.565 59.583 58.000 0.031 0.000 1.427 149 F CB -0.128 38.884 39.000 0.021 0.000 1.070 149 F HN 0.239 nan 8.300 nan 0.000 0.549 150 D N -0.377 120.107 120.400 0.141 0.000 2.183 150 D HA 0.017 4.657 4.640 0.000 0.000 0.205 150 D C 2.326 178.652 176.300 0.044 0.000 0.962 150 D CA 1.080 55.143 54.000 0.104 0.000 0.849 150 D CB -0.219 40.687 40.800 0.176 0.000 0.978 150 D HN 0.209 nan 8.370 nan 0.000 0.488 151 A N 0.405 123.252 122.820 0.045 0.000 2.032 151 A HA -0.182 4.138 4.320 0.000 0.000 0.221 151 A C 2.137 179.718 177.584 -0.006 0.000 1.165 151 A CA 1.037 53.093 52.037 0.033 0.000 0.645 151 A CB -0.813 18.206 19.000 0.032 0.000 0.807 151 A HN 0.343 nan 8.150 nan 0.000 0.453 152 I N -0.130 120.399 120.570 -0.069 0.000 2.761 152 I HA -0.148 4.022 4.170 0.000 0.000 0.261 152 I C 2.275 178.366 176.117 -0.042 0.000 1.198 152 I CA 1.011 62.250 61.300 -0.101 0.000 1.482 152 I CB -0.161 37.685 38.000 -0.257 0.000 1.100 152 I HN 0.226 nan 8.210 nan 0.000 0.445 153 S N 0.961 116.647 115.700 -0.024 0.000 2.383 153 S HA -0.103 4.367 4.470 0.000 0.000 0.227 153 S C 2.015 176.665 174.600 0.083 0.000 1.026 153 S CA 1.086 59.316 58.200 0.050 0.000 0.981 153 S CB -0.208 63.014 63.200 0.038 0.000 0.818 153 S HN 0.457 nan 8.310 nan 0.000 0.472 154 I N 1.447 122.049 120.570 0.054 0.000 2.270 154 I HA -0.032 4.139 4.170 0.000 0.000 0.239 154 I C 2.412 178.564 176.117 0.057 0.000 1.080 154 I CA 0.990 62.322 61.300 0.053 0.000 1.383 154 I CB -0.482 37.539 38.000 0.036 0.000 1.097 154 I HN 0.282 nan 8.210 nan 0.000 0.420 155 A N 0.025 122.867 122.820 0.038 0.000 2.076 155 A HA -0.184 4.136 4.320 0.000 0.000 0.220 155 A C 2.351 179.959 177.584 0.040 0.000 1.160 155 A CA 1.752 53.806 52.037 0.029 0.000 0.653 155 A CB -1.048 17.957 19.000 0.010 0.000 0.801 155 A HN 0.436 nan 8.150 nan 0.000 0.455 156 V N 0.120 120.075 119.914 0.068 0.000 2.719 156 V HA -0.185 3.935 4.120 0.000 0.000 0.252 156 V C 2.351 178.571 176.094 0.210 0.000 1.065 156 V CA 2.574 64.934 62.300 0.100 0.000 1.086 156 V CB -0.319 31.591 31.823 0.145 0.000 0.700 156 V HN 0.873 nan 8.190 nan 0.000 0.467 157 K N 0.373 120.903 120.400 0.218 0.000 2.172 157 K HA 0.359 4.679 4.320 0.000 0.000 0.203 157 K C 2.164 178.864 176.600 0.167 0.000 1.040 157 K CA 1.199 57.624 56.287 0.231 0.000 0.974 157 K CB -0.940 31.670 32.500 0.183 0.000 0.857 157 K HN 0.162 nan 8.250 nan 0.000 0.464 158 A N 1.459 124.341 122.820 0.102 0.000 1.997 158 A HA -0.133 4.187 4.320 0.000 0.000 0.221 158 A C 2.424 180.059 177.584 0.084 0.000 1.172 158 A CA 2.141 54.219 52.037 0.067 0.000 0.645 158 A CB -1.060 17.962 19.000 0.035 0.000 0.813 158 A HN 0.536 nan 8.150 nan 0.000 0.454 159 A N -1.776 121.090 122.820 0.077 0.000 2.123 159 A HA 0.321 4.641 4.320 0.000 0.000 0.214 159 A C 1.847 179.477 177.584 0.077 0.000 1.152 159 A CA 0.955 53.025 52.037 0.056 0.000 0.728 159 A CB -0.256 18.755 19.000 0.017 0.000 0.814 159 A HN 0.373 nan 8.150 nan 0.000 0.464 160 L N -2.227 119.074 121.223 0.129 0.000 2.131 160 L HA 0.133 4.473 4.340 0.000 0.000 0.206 160 L C 1.914 178.881 176.870 0.163 0.000 1.087 160 L CA 1.273 56.200 54.840 0.144 0.000 0.767 160 L CB -0.708 41.475 42.059 0.207 0.000 0.917 160 L HN 0.416 nan 8.230 nan 0.000 0.441 161 F N 0.031 119.992 119.950 0.018 0.000 2.451 161 F HA -0.128 4.399 4.527 0.000 0.000 0.299 161 F C 1.708 177.487 175.800 -0.035 0.000 1.101 161 F CA 0.872 58.866 58.000 -0.011 0.000 1.436 161 F CB -0.356 38.629 39.000 -0.026 0.000 1.074 161 F HN 0.214 nan 8.300 nan 0.000 0.553 162 N N -1.405 117.362 118.700 0.112 0.000 2.280 162 N HA 0.002 4.742 4.740 0.000 0.000 0.192 162 N C 0.272 175.790 175.510 0.014 0.000 1.109 162 N CA 0.283 53.358 53.050 0.042 0.000 0.855 162 N CB -0.176 38.337 38.487 0.044 0.000 0.974 162 N HN -0.125 nan 8.380 nan 0.000 0.482 163 T N 1.242 115.802 114.554 0.009 0.000 4.729 163 T HA 0.019 4.369 4.350 0.000 0.000 0.219 163 T C 0.623 175.321 174.700 -0.003 0.000 0.849 163 T CA 0.048 62.154 62.100 0.009 0.000 0.968 163 T CB -0.737 68.137 68.868 0.011 0.000 1.436 163 T HN 0.060 nan 8.240 nan 0.000 1.056 164 R N 1.831 122.331 120.500 -0.000 0.000 4.432 164 R HA 0.136 4.476 4.340 0.000 0.000 0.165 164 R C 0.375 176.693 176.300 0.030 0.000 1.929 164 R CA -0.125 55.972 56.100 -0.005 0.000 1.469 164 R CB -0.819 29.479 30.300 -0.003 0.000 1.368 164 R HN 0.594 nan 8.270 nan 0.000 0.811 165 I N 3.925 124.517 120.570 0.036 0.000 2.989 165 I HA -0.117 4.053 4.170 0.000 0.000 0.311 165 I C -1.410 174.768 176.117 0.102 0.000 1.221 165 I CA -0.782 60.587 61.300 0.117 0.000 1.449 165 I CB 0.191 38.197 38.000 0.010 0.000 1.325 165 I HN 0.163 nan 8.210 nan 0.000 0.557 166 P HA -0.021 nan 4.420 nan 0.000 0.268 166 P C -0.704 176.681 177.300 0.142 0.000 1.205 166 P CA -0.347 62.853 63.100 0.167 0.000 0.771 166 P CB 0.484 32.302 31.700 0.197 0.000 0.858 167 R N 2.774 123.334 120.500 0.099 0.000 2.357 167 R HA 0.277 4.617 4.340 0.000 0.000 0.330 167 R C -0.984 175.378 176.300 0.104 0.000 1.102 167 R CA -0.133 56.010 56.100 0.072 0.000 0.974 167 R CB -0.462 29.896 30.300 0.097 0.000 1.002 167 R HN 0.268 nan 8.270 nan 0.000 0.463 168 V N 5.627 125.621 119.914 0.133 0.000 2.495 168 V HA 0.464 4.584 4.120 0.000 0.000 0.298 168 V C -0.492 175.674 176.094 0.121 0.000 1.031 168 V CA -0.919 61.491 62.300 0.184 0.000 0.871 168 V CB 1.827 33.894 31.823 0.406 0.000 0.988 168 V HN 0.705 nan 8.190 nan 0.000 0.432 169 R N 3.087 123.632 120.500 0.074 0.000 2.480 169 R HA 0.753 5.093 4.340 0.000 0.000 0.306 169 R C -1.164 175.154 176.300 0.029 0.000 0.958 169 R CA -0.453 55.671 56.100 0.040 0.000 0.861 169 R CB 2.009 32.315 30.300 0.010 0.000 1.171 169 R HN 0.492 nan 8.270 nan 0.000 0.445 170 V N 4.578 124.505 119.914 0.021 0.000 2.513 170 V HA 0.579 4.699 4.120 0.000 0.000 0.299 170 V C -0.568 175.518 176.094 -0.012 0.000 1.035 170 V CA -0.836 61.456 62.300 -0.013 0.000 0.889 170 V CB 1.720 33.510 31.823 -0.055 0.000 0.988 170 V HN 0.546 nan 8.190 nan 0.000 0.440 171 L N 3.318 124.530 121.223 -0.017 0.000 2.457 171 L HA 0.562 4.902 4.340 0.000 0.000 0.266 171 L C -0.263 176.602 176.870 -0.008 0.000 0.979 171 L CA -0.707 54.128 54.840 -0.008 0.000 0.857 171 L CB 1.717 43.771 42.059 -0.007 0.000 1.213 171 L HN 0.469 nan 8.230 nan 0.000 0.418 180 I N 0.905 121.461 120.570 -0.024 0.000 2.569 180 I HA 0.332 4.502 4.170 0.000 0.000 0.296 180 I C -0.789 175.310 176.117 -0.030 0.000 1.028 180 I CA -0.423 60.863 61.300 -0.023 0.000 1.082 180 I CB 2.143 40.134 38.000 -0.016 0.000 1.264 180 I HN 0.168 nan 8.210 nan 0.000 0.429 181 E N 6.205 126.389 120.200 -0.026 0.000 2.248 181 E HA 0.639 4.989 4.350 0.000 0.000 0.267 181 E C -1.426 175.167 176.600 -0.012 0.000 0.877 181 E CA -0.645 55.742 56.400 -0.022 0.000 0.759 181 E CB 2.893 32.575 29.700 -0.030 0.000 1.182 181 E HN 0.374 nan 8.360 nan 0.000 0.418 182 L N 2.072 123.295 121.223 -0.001 0.000 2.349 182 L HA 0.539 4.879 4.340 0.000 0.000 0.278 182 L C -0.634 176.248 176.870 0.019 0.000 0.996 182 L CA -0.739 54.100 54.840 -0.001 0.000 0.825 182 L CB 1.978 44.030 42.059 -0.012 0.000 1.243 182 L HN 0.423 nan 8.230 nan 0.000 0.412 183 S N 2.070 117.781 115.700 0.018 0.000 2.733 183 S HA 0.403 4.873 4.470 0.000 0.000 0.294 183 S C -1.267 173.356 174.600 0.039 0.000 1.149 183 S CA -0.784 57.441 58.200 0.041 0.000 1.034 183 S CB 1.193 64.417 63.200 0.041 0.000 1.015 183 S HN 0.530 nan 8.310 nan 0.000 0.486 184 D N 4.206 124.644 120.400 0.062 0.000 2.412 184 D HA 0.217 4.857 4.640 0.000 0.000 0.224 184 D C 0.433 176.812 176.300 0.132 0.000 1.093 184 D CA -0.334 53.721 54.000 0.092 0.000 0.850 184 D CB 1.557 42.419 40.800 0.103 0.000 1.046 184 D HN 0.640 nan 8.370 nan 0.000 0.507 185 D N 2.298 122.759 120.400 0.102 0.000 2.144 185 D HA -0.111 4.529 4.640 0.000 0.000 0.199 185 D C -0.590 175.767 176.300 0.094 0.000 0.984 185 D CA 0.771 54.820 54.000 0.082 0.000 0.834 185 D CB -0.725 40.109 40.800 0.057 0.000 0.955 185 D HN 0.408 nan 8.370 nan 0.000 0.465 186 P HA -0.106 nan 4.420 nan 0.000 0.221 186 P C 0.097 177.419 177.300 0.037 0.000 1.155 186 P CA 0.557 63.722 63.100 0.108 0.000 0.812 186 P CB -0.075 31.739 31.700 0.191 0.000 0.801 187 Y N 2.881 123.183 120.300 0.004 0.000 2.595 187 Y HA 0.164 4.714 4.550 0.000 0.000 0.347 187 Y C 0.628 176.529 175.900 0.003 0.000 1.025 187 Y CA -1.302 56.799 58.100 0.002 0.000 1.295 187 Y CB -0.139 38.322 38.460 0.001 0.000 1.147 187 Y HN 0.048 nan 8.280 nan 0.000 0.515 188 D N 1.225 121.647 120.400 0.037 0.000 2.485 188 D HA 0.226 4.866 4.640 0.000 0.000 0.256 188 D C 0.140 176.437 176.300 -0.005 0.000 1.141 188 D CA -0.203 53.812 54.000 0.025 0.000 0.942 188 D CB 0.372 41.174 40.800 0.003 0.000 1.003 188 D HN 0.431 nan 8.370 nan 0.000 0.507 189 C N 0.755 120.061 119.300 0.011 0.000 2.878 189 C HA 0.221 4.681 4.460 0.000 0.000 0.490 189 C C 1.526 176.487 174.990 -0.048 0.000 1.339 189 C CA -0.255 58.752 59.018 -0.018 0.000 2.353 189 C CB -0.044 27.700 27.740 0.006 0.000 3.174 189 C HN 0.588 nan 8.230 nan 0.000 0.569 190 I N 3.150 123.688 120.570 -0.053 0.000 2.749 190 I HA 0.015 4.185 4.170 0.000 0.000 0.283 190 I C 0.723 176.741 176.117 -0.166 0.000 0.993 190 I CA 0.681 61.903 61.300 -0.130 0.000 2.393 190 I CB -0.864 37.035 38.000 -0.167 0.000 1.549 190 I HN 0.348 nan 8.210 nan 0.000 1.045 191 R N 4.127 124.550 120.500 -0.128 0.000 2.514 191 R HA 0.550 4.890 4.340 0.000 0.000 0.301 191 R C -1.501 174.708 176.300 -0.152 0.000 0.962 191 R CA -0.662 55.363 56.100 -0.125 0.000 0.882 191 R CB 1.836 32.081 30.300 -0.091 0.000 1.143 191 R HN 0.237 nan 8.270 nan 0.000 0.452 192 L N 3.956 125.085 121.223 -0.157 0.000 2.349 192 L HA 0.523 4.863 4.340 0.000 0.000 0.278 192 L C -1.648 175.119 176.870 -0.172 0.000 0.996 192 L CA -0.101 54.643 54.840 -0.160 0.000 0.825 192 L CB 1.756 43.725 42.059 -0.151 0.000 1.243 192 L HN 0.956 nan 8.230 nan 0.000 0.412 193 S N 4.608 120.157 115.700 -0.251 0.000 2.649 193 S HA 0.682 5.152 4.470 0.000 0.000 0.274 193 S C -0.739 173.607 174.600 -0.423 0.000 1.176 193 S CA -0.722 57.240 58.200 -0.396 0.000 0.988 193 S CB 1.389 64.163 63.200 -0.709 0.000 1.071 193 S HN 0.720 nan 8.310 nan 0.000 0.478 194 V N -0.442 119.364 119.914 -0.179 0.000 2.925 194 V HA 0.642 4.762 4.120 0.000 0.000 0.311 194 V C 0.027 176.257 176.094 0.227 0.000 1.104 194 V CA -0.988 61.307 62.300 -0.008 0.000 0.954 194 V CB 1.887 33.712 31.823 0.003 0.000 1.022 194 V HN 0.896 nan 8.190 nan 0.000 0.427 195 E N 1.654 122.033 120.200 0.298 0.000 2.365 195 E HA 0.056 4.406 4.350 0.000 0.000 0.188 195 E C 0.683 177.369 176.600 0.144 0.000 1.102 195 E CA 0.115 56.686 56.400 0.284 0.000 0.927 195 E CB 0.014 29.857 29.700 0.239 0.000 1.073 195 E HN 0.762 nan 8.360 nan 0.000 0.467 196 N N 0.113 118.871 118.700 0.097 0.000 2.424 196 N HA -0.059 4.681 4.740 0.000 0.000 0.178 196 N C 0.030 175.535 175.510 -0.007 0.000 1.060 196 N CA 0.096 53.168 53.050 0.036 0.000 0.901 196 N CB 0.431 38.930 38.487 0.020 0.000 0.979 196 N HN -0.090 nan 8.380 nan 0.000 0.451 197 V N 4.367 124.292 119.914 0.019 0.000 2.539 197 V HA 0.004 4.124 4.120 0.000 0.000 0.300 197 V C -1.630 174.361 176.094 -0.171 0.000 1.019 197 V CA -0.635 61.623 62.300 -0.070 0.000 1.160 197 V CB 0.281 32.146 31.823 0.071 0.000 0.901 197 V HN 0.267 nan 8.190 nan 0.000 0.481 198 P HA 0.255 nan 4.420 nan 0.000 0.275 198 P C -0.320 176.781 177.300 -0.330 0.000 1.270 198 P CA -0.290 62.582 63.100 -0.380 0.000 0.791 198 P CB 1.038 32.441 31.700 -0.494 0.000 1.089 199 C N -1.509 117.650 119.300 -0.235 0.000 3.314 199 C HA 0.546 5.006 4.460 0.000 0.000 0.344 199 C C -0.738 174.219 174.990 -0.054 0.000 1.461 199 C CA -0.430 58.513 59.018 -0.124 0.000 1.249 199 C CB 1.094 28.717 27.740 -0.195 0.000 1.632 199 C HN 0.424 nan 8.230 nan 0.000 0.452 200 I N 1.896 122.471 120.570 0.008 0.000 2.433 200 I HA 0.651 4.821 4.170 0.000 0.000 0.292 200 I C -0.890 175.272 176.117 0.074 0.000 1.001 200 I CA -0.489 60.853 61.300 0.070 0.000 1.119 200 I CB 1.617 39.698 38.000 0.136 0.000 1.289 200 I HN 0.172 nan 8.210 nan 0.000 0.438 201 V N 4.165 124.126 119.914 0.078 0.000 2.577 201 V HA 0.473 4.593 4.120 0.000 0.000 0.303 201 V C -0.065 176.084 176.094 0.093 0.000 1.042 201 V CA -0.477 61.874 62.300 0.085 0.000 0.872 201 V CB 2.232 34.086 31.823 0.052 0.000 0.998 201 V HN 0.889 nan 8.190 nan 0.000 0.423 202 T N 2.955 117.574 114.554 0.109 0.000 2.912 202 T HA 0.902 5.252 4.350 0.000 0.000 0.288 202 T C -1.075 173.666 174.700 0.068 0.000 1.030 202 T CA -0.780 61.368 62.100 0.081 0.000 1.020 202 T CB 1.851 70.773 68.868 0.090 0.000 1.056 202 T HN 0.243 nan 8.240 nan 0.000 0.480 203 L N 1.573 122.827 121.223 0.050 0.000 2.482 203 L HA 0.583 4.923 4.340 0.000 0.000 0.269 203 L C -0.340 176.554 176.870 0.040 0.000 0.967 203 L CA -0.572 54.312 54.840 0.075 0.000 0.851 203 L CB 1.476 43.620 42.059 0.142 0.000 1.242 203 L HN 1.007 nan 8.230 nan 0.000 0.404 204 C N 2.739 122.058 119.300 0.032 0.000 2.454 204 C HA 0.669 5.129 4.460 0.000 0.000 0.336 204 C C 0.022 175.030 174.990 0.029 0.000 1.189 204 C CA -0.673 58.352 59.018 0.010 0.000 1.877 204 C CB 1.664 29.404 27.740 -0.001 0.000 2.348 204 C HN 0.881 nan 8.230 nan 0.000 0.508 205 K N 2.629 123.036 120.400 0.012 0.000 2.123 205 K HA 0.655 4.975 4.320 0.000 0.000 0.259 205 K C -0.802 175.802 176.600 0.006 0.000 0.960 205 K CA -0.439 55.857 56.287 0.016 0.000 0.872 205 K CB 0.937 33.421 32.500 -0.026 0.000 1.079 205 K HN 0.583 nan 8.250 nan 0.000 0.440 206 I N 2.585 123.159 120.570 0.007 0.000 3.326 206 I HA 0.285 4.455 4.170 0.000 0.000 0.336 206 I C 0.513 176.624 176.117 -0.009 0.000 1.543 206 I CA -0.055 61.243 61.300 -0.003 0.000 1.013 206 I CB 1.055 39.050 38.000 -0.008 0.000 1.468 206 I HN 0.967 nan 8.210 nan 0.000 0.515 207 G N 1.055 109.858 108.800 0.006 0.000 1.742 207 G HA2 -0.264 3.696 3.960 0.000 0.000 0.185 207 G HA3 -0.264 3.696 3.960 0.000 0.000 0.185 207 G C 0.059 175.022 174.900 0.105 0.000 1.174 207 G CA 0.103 45.217 45.100 0.022 0.000 1.276 207 G HN 0.041 nan 8.290 nan 0.000 0.424 208 Y N 1.066 121.360 120.300 -0.010 0.000 2.540 208 Y HA 0.631 5.181 4.550 0.000 0.000 0.257 208 Y C 1.018 176.969 175.900 0.084 0.000 1.090 208 Y CA 0.014 58.124 58.100 0.017 0.000 1.242 208 Y CB 0.863 39.322 38.460 -0.001 0.000 1.325 208 Y HN 0.276 nan 8.280 nan 0.000 0.544 209 R N 2.505 123.064 120.500 0.100 0.000 2.230 209 R HA 0.174 4.514 4.340 0.000 0.000 0.337 209 R C -0.836 175.493 176.300 0.048 0.000 1.063 209 R CA -0.247 55.900 56.100 0.078 0.000 0.935 209 R CB -0.522 29.797 30.300 0.032 0.000 1.121 209 R HN 0.217 nan 8.270 nan 0.000 0.486 210 H N 2.000 121.007 119.070 -0.104 0.000 2.467 210 H HA 0.546 5.102 4.556 0.000 0.000 0.331 210 H C -0.712 174.584 175.328 -0.053 0.000 1.120 210 H CA -0.883 55.109 56.048 -0.094 0.000 1.270 210 H CB 0.919 30.601 29.762 -0.133 0.000 1.466 210 H HN 0.136 nan 8.280 nan 0.000 0.504 211 V N 2.420 122.261 119.914 -0.121 0.000 3.074 211 V HA 0.441 4.561 4.120 0.000 0.000 0.314 211 V C -0.068 175.980 176.094 -0.077 0.000 1.117 211 V CA -1.002 61.210 62.300 -0.146 0.000 1.014 211 V CB 2.136 33.901 31.823 -0.096 0.000 1.057 211 V HN 0.687 nan 8.190 nan 0.000 0.438 212 V N 0.419 120.287 119.914 -0.077 0.000 2.823 212 V HA 0.544 4.664 4.120 0.000 0.000 0.312 212 V C -0.425 175.569 176.094 -0.168 0.000 1.072 212 V CA -0.628 61.652 62.300 -0.033 0.000 0.937 212 V CB 1.565 33.434 31.823 0.076 0.000 1.013 212 V HN 1.053 nan 8.190 nan 0.000 0.430 213 D N 2.216 122.496 120.400 -0.201 0.000 3.400 213 D HA -0.056 4.584 4.640 0.000 0.000 0.226 213 D C -0.331 175.789 176.300 -0.300 0.000 1.152 213 D CA 1.217 54.980 54.000 -0.396 0.000 1.008 213 D CB -0.512 39.566 40.800 -1.203 0.000 0.866 213 D HN 1.171 nan 8.370 nan 0.000 0.402 214 A N 2.348 125.082 122.820 -0.143 0.000 2.393 214 A HA 0.745 5.065 4.320 0.000 0.000 0.306 214 A C 0.660 178.229 177.584 -0.024 0.000 1.050 214 A CA -0.117 51.873 52.037 -0.080 0.000 0.724 214 A CB 1.218 20.188 19.000 -0.050 0.000 1.248 214 A HN 0.649 nan 8.150 nan 0.000 0.424 215 T N 0.538 115.098 114.554 0.010 0.000 2.785 215 T HA 0.114 4.464 4.350 0.000 0.000 0.341 215 T C 1.339 176.069 174.700 0.050 0.000 1.093 215 T CA 0.434 62.572 62.100 0.065 0.000 1.103 215 T CB -0.128 68.799 68.868 0.099 0.000 1.011 215 T HN 0.484 nan 8.240 nan 0.000 0.549 216 L N 1.019 122.279 121.223 0.061 0.000 2.046 216 L HA -0.161 4.179 4.340 0.000 0.000 0.208 216 L C 3.173 180.065 176.870 0.037 0.000 1.077 216 L CA 1.520 56.388 54.840 0.046 0.000 0.747 216 L CB -0.884 41.204 42.059 0.048 0.000 0.896 216 L HN 0.691 nan 8.230 nan 0.000 0.432 217 Q N 0.379 120.200 119.800 0.035 0.000 2.197 217 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 217 Q C 2.004 178.028 176.000 0.040 0.000 0.993 217 Q CA 1.975 57.798 55.803 0.032 0.000 0.883 217 Q CB -0.322 28.435 28.738 0.031 0.000 0.916 217 Q HN 0.570 nan 8.270 nan 0.000 0.418 218 E N 0.299 120.523 120.200 0.040 0.000 2.051 218 E HA -0.134 4.216 4.350 0.000 0.000 0.189 218 E C 1.914 178.529 176.600 0.024 0.000 0.979 218 E CA 0.881 57.302 56.400 0.035 0.000 0.803 218 E CB -0.040 29.676 29.700 0.027 0.000 0.761 218 E HN 0.380 nan 8.360 nan 0.000 0.451 219 E N 1.114 121.327 120.200 0.021 0.000 2.209 219 E HA -0.193 4.157 4.350 0.000 0.000 0.196 219 E C 1.906 178.516 176.600 0.017 0.000 0.993 219 E CA 0.988 57.397 56.400 0.015 0.000 0.819 219 E CB -0.178 29.532 29.700 0.017 0.000 0.745 219 E HN 0.265 nan 8.360 nan 0.000 0.477 220 A N 0.078 122.912 122.820 0.023 0.000 2.084 220 A HA -0.199 4.121 4.320 0.000 0.000 0.221 220 A C 1.276 178.873 177.584 0.021 0.000 1.161 220 A CA 0.933 52.984 52.037 0.023 0.000 0.653 220 A CB -0.392 18.624 19.000 0.027 0.000 0.802 220 A HN 0.346 nan 8.150 nan 0.000 0.457 221 C N 0.561 119.874 119.300 0.022 0.000 2.364 221 C HA 0.691 5.152 4.460 0.000 0.000 0.405 221 C C 0.492 175.488 174.990 0.011 0.000 1.122 221 C CA 0.008 59.037 59.018 0.019 0.000 1.601 221 C CB -1.815 25.940 27.740 0.026 0.000 1.601 221 C HN 0.542 nan 8.230 nan 0.000 0.509 222 S N 0.566 116.271 115.700 0.007 0.000 2.683 222 S HA 0.425 4.895 4.470 0.000 0.000 0.278 222 S C -0.241 174.358 174.600 -0.002 0.000 1.059 222 S CA -0.562 57.638 58.200 0.001 0.000 0.847 222 S CB 0.325 63.524 63.200 -0.001 0.000 1.078 222 S HN 0.417 nan 8.310 nan 0.000 0.456 223 L N 1.341 122.560 121.223 -0.007 0.000 2.609 223 L HA 0.724 5.064 4.340 0.000 0.000 0.230 223 L C 0.801 177.659 176.870 -0.020 0.000 1.064 223 L CA 0.379 55.213 54.840 -0.010 0.000 0.873 223 L CB 0.190 42.244 42.059 -0.008 0.000 1.139 223 L HN 0.682 nan 8.230 nan 0.000 0.490 224 A N -0.126 122.679 122.820 -0.024 0.000 2.587 224 A HA 0.804 5.124 4.320 0.000 0.000 0.293 224 A C -0.805 176.756 177.584 -0.037 0.000 1.087 224 A CA -0.330 51.685 52.037 -0.036 0.000 0.692 224 A CB 1.664 20.640 19.000 -0.039 0.000 1.291 224 A HN 0.043 nan 8.150 nan 0.000 0.407 225 S N -0.350 115.321 115.700 -0.048 0.000 2.618 225 S HA 0.782 5.252 4.470 0.000 0.000 0.277 225 S C -1.321 173.248 174.600 -0.051 0.000 1.138 225 S CA -0.682 57.494 58.200 -0.041 0.000 0.844 225 S CB 1.447 64.622 63.200 -0.042 0.000 1.127 225 S HN 1.550 nan 8.310 nan 0.000 0.474 226 L N 1.663 122.866 121.223 -0.033 0.000 2.329 226 L HA 0.656 4.996 4.340 0.000 0.000 0.279 226 L C -1.110 175.747 176.870 -0.020 0.000 1.014 226 L CA -1.046 53.771 54.840 -0.038 0.000 0.814 226 L CB 1.475 43.510 42.059 -0.040 0.000 1.257 226 L HN 0.804 nan 8.230 nan 0.000 0.424 227 L N 6.540 127.746 121.223 -0.028 0.000 2.272 227 L HA 0.680 5.020 4.340 0.000 0.000 0.289 227 L C -1.234 175.639 176.870 0.006 0.000 1.032 227 L CA -0.334 54.506 54.840 0.001 0.000 0.810 227 L CB 1.330 43.381 42.059 -0.013 0.000 1.205 227 L HN 0.513 nan 8.230 nan 0.000 0.422 228 V N 3.148 123.078 119.914 0.026 0.000 2.925 228 V HA 0.668 4.788 4.120 0.000 0.000 0.311 228 V C -0.402 175.697 176.094 0.009 0.000 1.104 228 V CA -0.701 61.604 62.300 0.009 0.000 0.954 228 V CB 2.275 34.102 31.823 0.008 0.000 1.022 228 V HN 0.867 nan 8.190 nan 0.000 0.427 229 S N 1.596 117.285 115.700 -0.018 0.000 2.571 229 S HA 0.910 5.380 4.470 0.000 0.000 0.284 229 S C -1.093 173.458 174.600 -0.082 0.000 1.128 229 S CA -0.709 57.461 58.200 -0.050 0.000 0.970 229 S CB 1.810 64.982 63.200 -0.048 0.000 1.039 229 S HN 0.574 nan 8.310 nan 0.000 0.485 230 V N 1.962 121.794 119.914 -0.137 0.000 2.962 230 V HA 0.658 4.778 4.120 0.000 0.000 0.313 230 V C 0.074 176.026 176.094 -0.237 0.000 1.099 230 V CA -0.548 61.661 62.300 -0.152 0.000 0.971 230 V CB 2.506 34.256 31.823 -0.122 0.000 1.028 230 V HN 1.044 nan 8.190 nan 0.000 0.430 231 T N 1.302 115.778 114.554 -0.129 0.000 2.936 231 T HA 0.302 4.652 4.350 0.000 0.000 0.282 231 T C 1.400 176.178 174.700 0.129 0.000 1.003 231 T CA 0.341 62.400 62.100 -0.067 0.000 1.005 231 T CB 1.533 70.386 68.868 -0.025 0.000 1.097 231 T HN 1.105 nan 8.240 nan 0.000 0.532 232 S N 1.351 117.202 115.700 0.251 0.000 2.570 232 S HA -0.379 4.091 4.470 0.000 0.000 0.328 232 S C 1.581 176.375 174.600 0.323 0.000 1.282 232 S CA 2.308 60.693 58.200 0.309 0.000 1.204 232 S CB -0.621 62.647 63.200 0.113 0.000 1.271 232 S HN 0.759 nan 8.310 nan 0.000 0.449 233 K N 1.593 122.095 120.400 0.170 0.000 2.878 233 K HA 0.401 4.721 4.320 0.000 0.000 0.204 233 K C 0.749 177.416 176.600 0.111 0.000 1.093 233 K CA 0.650 56.999 56.287 0.104 0.000 1.250 233 K CB -0.028 32.499 32.500 0.045 0.000 1.692 233 K HN 0.497 nan 8.250 nan 0.000 0.470 234 G N 1.495 110.328 108.800 0.056 0.000 3.594 234 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 234 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 234 G C -1.416 173.490 174.900 0.010 0.000 1.576 234 G CA -0.501 44.617 45.100 0.031 0.000 0.661 234 G HN 0.177 nan 8.290 nan 0.000 0.452 235 V N 0.308 120.218 119.914 -0.006 0.000 3.177 235 V HA 0.740 4.860 4.120 0.000 0.000 0.319 235 V C -0.102 175.975 176.094 -0.029 0.000 1.125 235 V CA -0.900 61.392 62.300 -0.014 0.000 1.029 235 V CB 2.231 34.043 31.823 -0.018 0.000 1.119 235 V HN 0.286 nan 8.190 nan 0.000 0.452 236 V N 0.586 120.482 119.914 -0.029 0.000 2.604 236 V HA 0.592 4.712 4.120 0.000 0.000 0.305 236 V C 0.145 176.212 176.094 -0.045 0.000 1.043 236 V CA -0.273 62.005 62.300 -0.037 0.000 0.888 236 V CB 1.926 33.734 31.823 -0.024 0.000 0.995 236 V HN 1.079 nan 8.190 nan 0.000 0.429 237 T N 0.846 115.366 114.554 -0.057 0.000 2.855 237 T HA 0.261 4.611 4.350 0.000 0.000 0.275 237 T C 0.319 174.999 174.700 -0.033 0.000 1.022 237 T CA -0.452 61.611 62.100 -0.062 0.000 0.977 237 T CB 1.017 69.822 68.868 -0.105 0.000 1.559 237 T HN 0.841 nan 8.240 nan 0.000 0.600 238 C N 3.488 122.778 119.300 -0.017 0.000 2.590 238 C HA 0.531 4.991 4.460 0.000 0.000 0.411 238 C C 0.195 175.190 174.990 0.009 0.000 1.420 238 C CA -0.461 58.559 59.018 0.005 0.000 1.643 238 C CB -1.841 25.917 27.740 0.029 0.000 2.528 238 C HN 0.773 nan 8.230 nan 0.000 0.606 239 M N 7.829 127.427 119.600 -0.003 0.000 2.393 239 M HA 0.634 5.114 4.480 0.000 0.000 0.299 239 M C -1.037 175.251 176.300 -0.021 0.000 1.103 239 M CA -0.357 54.937 55.300 -0.009 0.000 0.910 239 M CB 1.777 34.363 32.600 -0.023 0.000 1.659 239 M HN 1.019 nan 8.290 nan 0.000 0.445 240 R N 2.593 123.077 120.500 -0.027 0.000 2.752 240 R HA 0.512 4.852 4.340 0.000 0.000 0.271 240 R C -1.643 174.622 176.300 -0.058 0.000 1.026 240 R CA -0.663 55.412 56.100 -0.042 0.000 0.901 240 R CB 1.757 32.036 30.300 -0.036 0.000 1.243 240 R HN 0.786 nan 8.270 nan 0.000 0.463 241 K N 2.442 122.804 120.400 -0.064 0.000 2.213 241 K HA 0.334 4.654 4.320 0.000 0.000 0.270 241 K C -1.659 174.897 176.600 -0.072 0.000 1.002 241 K CA -0.296 55.949 56.287 -0.070 0.000 0.868 241 K CB 1.556 34.014 32.500 -0.070 0.000 1.093 241 K HN 0.333 nan 8.250 nan 0.000 0.454 242 V N 3.203 123.068 119.914 -0.082 0.000 2.409 242 V HA 0.714 4.834 4.120 0.000 0.000 0.290 242 V C 0.194 176.241 176.094 -0.079 0.000 1.017 242 V CA -0.439 61.804 62.300 -0.095 0.000 0.841 242 V CB 1.129 32.864 31.823 -0.147 0.000 1.003 242 V HN 0.984 nan 8.190 nan 0.000 0.426 243 G N 3.909 112.671 108.800 -0.063 0.000 2.451 243 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 243 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 243 G C -0.238 174.640 174.900 -0.036 0.000 1.427 243 G CA -0.123 44.949 45.100 -0.047 0.000 0.792 243 G HN 0.609 nan 8.290 nan 0.000 0.498 244 K N -0.752 119.632 120.400 -0.026 0.000 2.354 244 K HA 0.373 4.693 4.320 0.000 0.000 0.194 244 K C 1.069 177.660 176.600 -0.015 0.000 1.038 244 K CA 0.465 56.741 56.287 -0.018 0.000 1.052 244 K CB 1.149 33.642 32.500 -0.012 0.000 0.861 244 K HN 0.607 nan 8.250 nan 0.000 0.535 245 G N 0.781 109.571 108.800 -0.016 0.000 2.782 245 G HA2 0.365 4.325 3.960 0.000 0.000 0.201 245 G HA3 0.365 4.325 3.960 0.000 0.000 0.201 245 G C -1.071 173.820 174.900 -0.016 0.000 1.374 245 G CA -0.482 44.610 45.100 -0.013 0.000 1.039 245 G HN 0.154 nan 8.290 nan 0.000 0.576 246 S N -2.280 113.413 115.700 -0.012 0.000 2.651 246 S HA 0.751 5.221 4.470 0.000 0.000 0.279 246 S C -1.529 173.063 174.600 -0.013 0.000 1.148 246 S CA -0.502 57.690 58.200 -0.014 0.000 0.837 246 S CB 1.693 64.888 63.200 -0.008 0.000 1.138 246 S HN 0.633 nan 8.310 nan 0.000 0.478 247 L N 1.291 122.504 121.223 -0.016 0.000 2.251 247 L HA 0.708 5.048 4.340 0.000 0.000 0.244 247 L C -1.864 175.007 176.870 0.002 0.000 1.095 247 L CA -0.461 54.371 54.840 -0.013 0.000 0.910 247 L CB 2.136 44.169 42.059 -0.043 0.000 1.516 247 L HN 0.867 nan 8.230 nan 0.000 0.429 248 D N 0.914 121.326 120.400 0.019 0.000 2.381 248 D HA 0.409 5.049 4.640 0.000 0.000 0.235 248 D C -2.101 174.230 176.300 0.052 0.000 1.068 248 D CA -1.593 52.435 54.000 0.046 0.000 0.832 248 D CB 1.274 42.123 40.800 0.081 0.000 1.101 248 D HN 0.264 nan 8.370 nan 0.000 0.515 249 P HA -0.357 nan 4.420 nan 0.000 0.217 249 P C 1.185 178.662 177.300 0.294 0.000 1.158 249 P CA 1.630 64.782 63.100 0.087 0.000 0.887 249 P CB 0.288 32.067 31.700 0.132 0.000 0.792 250 E N -0.147 120.228 120.200 0.292 0.000 2.097 250 E HA -0.189 4.161 4.350 0.000 0.000 0.196 250 E C 2.166 178.939 176.600 0.287 0.000 1.000 250 E CA 1.588 58.161 56.400 0.289 0.000 0.804 250 E CB -1.097 28.685 29.700 0.135 0.000 0.740 250 E HN 0.145 nan 8.360 nan 0.000 0.454 251 S N -0.365 115.438 115.700 0.173 0.000 2.515 251 S HA -0.028 4.442 4.470 0.000 0.000 0.231 251 S C 1.670 176.251 174.600 -0.030 0.000 0.987 251 S CA 0.188 58.428 58.200 0.066 0.000 0.936 251 S CB -0.205 63.014 63.200 0.032 0.000 0.766 251 S HN 0.290 nan 8.310 nan 0.000 0.528 252 I N 0.978 121.543 120.570 -0.008 0.000 2.277 252 I HA 0.068 4.238 4.170 0.000 0.000 0.243 252 I C 1.284 177.294 176.117 -0.177 0.000 1.094 252 I CA 1.246 62.435 61.300 -0.185 0.000 1.393 252 I CB -0.490 37.284 38.000 -0.378 0.000 1.078 252 I HN 0.293 nan 8.210 nan 0.000 0.417 253 F N 1.115 121.040 119.950 -0.041 0.000 2.333 253 F HA -0.146 4.381 4.527 0.000 0.000 0.300 253 F C 2.242 178.023 175.800 -0.031 0.000 1.083 253 F CA 1.191 59.174 58.000 -0.027 0.000 1.395 253 F CB -1.047 37.946 39.000 -0.013 0.000 1.056 253 F HN 0.217 nan 8.300 nan 0.000 0.529 254 E N 0.209 120.490 120.200 0.135 0.000 2.028 254 E HA -0.153 4.197 4.350 0.000 0.000 0.190 254 E C 2.154 178.748 176.600 -0.011 0.000 0.984 254 E CA 1.355 57.783 56.400 0.047 0.000 0.800 254 E CB -0.427 29.267 29.700 -0.010 0.000 0.758 254 E HN 0.245 nan 8.360 nan 0.000 0.448 255 M N 0.778 120.296 119.600 -0.136 0.000 2.117 255 M HA -0.097 4.383 4.480 0.000 0.000 0.262 255 M C 2.537 178.833 176.300 -0.007 0.000 1.065 255 M CA 1.419 56.647 55.300 -0.120 0.000 1.114 255 M CB -0.975 31.489 32.600 -0.227 0.000 1.361 255 M HN 0.234 nan 8.290 nan 0.000 0.408 256 M N 0.544 120.121 119.600 -0.038 0.000 2.088 256 M HA -0.286 4.194 4.480 0.000 0.000 0.256 256 M C 2.093 178.406 176.300 0.021 0.000 1.071 256 M CA 2.118 57.402 55.300 -0.028 0.000 1.097 256 M CB -0.315 32.246 32.600 -0.064 0.000 1.315 256 M HN 0.363 nan 8.290 nan 0.000 0.406 257 E N -1.067 119.164 120.200 0.051 0.000 2.208 257 E HA -0.140 4.210 4.350 0.000 0.000 0.193 257 E C 1.445 178.082 176.600 0.063 0.000 0.988 257 E CA 1.534 57.971 56.400 0.060 0.000 0.828 257 E CB 0.039 29.783 29.700 0.072 0.000 0.763 257 E HN 0.567 nan 8.360 nan 0.000 0.478 258 T N -0.042 114.562 114.554 0.083 0.000 2.869 258 T HA -0.159 4.191 4.350 0.000 0.000 0.270 258 T C 1.558 176.302 174.700 0.073 0.000 1.082 258 T CA 0.954 63.115 62.100 0.103 0.000 1.123 258 T CB -0.411 68.567 68.868 0.183 0.000 0.856 258 T HN 0.374 nan 8.240 nan 0.000 0.499 259 G N 2.426 111.259 108.800 0.055 0.000 2.414 259 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 259 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 259 G C 1.488 176.405 174.900 0.028 0.000 1.188 259 G CA 1.030 46.152 45.100 0.036 0.000 0.783 259 G HN 0.655 nan 8.290 nan 0.000 0.537 260 K N -0.032 120.386 120.400 0.030 0.000 2.167 260 K HA 0.135 4.455 4.320 0.000 0.000 0.203 260 K C 2.358 178.984 176.600 0.043 0.000 1.052 260 K CA 0.624 56.929 56.287 0.031 0.000 0.956 260 K CB -0.197 32.321 32.500 0.030 0.000 0.735 260 K HN 0.164 nan 8.250 nan 0.000 0.451 261 R N 1.562 122.088 120.500 0.044 0.000 2.061 261 R HA -0.066 4.274 4.340 0.000 0.000 0.230 261 R C 1.997 178.322 176.300 0.042 0.000 1.140 261 R CA 1.890 58.016 56.100 0.043 0.000 0.940 261 R CB -0.351 29.978 30.300 0.048 0.000 0.839 261 R HN 0.199 nan 8.270 nan 0.000 0.429 262 V N 0.301 120.244 119.914 0.048 0.000 2.649 262 V HA 0.014 4.134 4.120 0.000 0.000 0.248 262 V C 2.476 178.593 176.094 0.038 0.000 1.054 262 V CA 1.378 63.704 62.300 0.044 0.000 1.073 262 V CB -0.697 31.161 31.823 0.059 0.000 0.699 262 V HN 0.576 nan 8.190 nan 0.000 0.463 263 G N 0.028 108.855 108.800 0.046 0.000 2.480 263 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 263 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 263 G C 1.627 176.597 174.900 0.117 0.000 1.200 263 G CA 0.862 45.987 45.100 0.042 0.000 0.782 263 G HN 0.309 nan 8.290 nan 0.000 0.554 264 K N 0.525 121.032 120.400 0.178 0.000 2.286 264 K HA -0.047 4.273 4.320 0.000 0.000 0.203 264 K C 2.531 179.149 176.600 0.031 0.000 1.045 264 K CA 0.572 57.021 56.287 0.270 0.000 0.935 264 K CB -0.586 32.011 32.500 0.163 0.000 0.737 264 K HN 0.271 nan 8.250 nan 0.000 0.460 265 V N 1.235 121.155 119.914 0.010 0.000 2.221 265 V HA -0.274 3.846 4.120 0.000 0.000 0.244 265 V C 2.340 178.382 176.094 -0.086 0.000 1.043 265 V CA 1.870 64.144 62.300 -0.044 0.000 0.996 265 V CB -0.333 31.466 31.823 -0.039 0.000 0.636 265 V HN 0.277 nan 8.190 nan 0.000 0.454 266 L N -0.378 120.776 121.223 -0.115 0.000 2.554 266 L HA -0.034 4.306 4.340 0.000 0.000 0.226 266 L C 2.367 179.176 176.870 -0.102 0.000 1.137 266 L CA 0.754 55.501 54.840 -0.154 0.000 0.863 266 L CB -0.667 41.226 42.059 -0.277 0.000 0.985 266 L HN 0.617 nan 8.230 nan 0.000 0.451 267 H N 0.475 119.462 119.070 -0.138 0.000 2.395 267 H HA -0.029 4.527 4.556 0.000 0.000 0.299 267 H C 2.002 177.274 175.328 -0.094 0.000 1.070 267 H CA 1.409 57.394 56.048 -0.105 0.000 1.356 267 H CB 0.189 29.905 29.762 -0.078 0.000 1.401 267 H HN 0.174 nan 8.280 nan 0.000 0.524 268 A N 0.388 122.926 122.820 -0.470 0.000 1.874 268 A HA -0.064 4.256 4.320 0.000 0.000 0.214 268 A C 2.667 180.096 177.584 -0.260 0.000 1.189 268 A CA 1.557 53.306 52.037 -0.481 0.000 0.615 268 A CB -1.064 17.734 19.000 -0.337 0.000 0.830 268 A HN 0.646 nan 8.150 nan 0.000 0.443 269 S N -0.133 115.461 115.700 -0.178 0.000 2.400 269 S HA -0.096 4.374 4.470 0.000 0.000 0.232 269 S C 1.857 176.388 174.600 -0.114 0.000 1.025 269 S CA 1.550 59.674 58.200 -0.128 0.000 0.993 269 S CB -0.542 62.598 63.200 -0.101 0.000 0.808 269 S HN 0.425 nan 8.310 nan 0.000 0.478 270 L N 0.528 121.682 121.223 -0.115 0.000 2.102 270 L HA 0.087 4.427 4.340 0.000 0.000 0.202 270 L C 3.042 179.846 176.870 -0.110 0.000 1.076 270 L CA 1.182 55.969 54.840 -0.088 0.000 0.761 270 L CB -0.577 41.446 42.059 -0.061 0.000 0.921 270 L HN 0.345 nan 8.230 nan 0.000 0.444 271 Q N -0.145 119.571 119.800 -0.140 0.000 2.389 271 Q HA -0.247 4.093 4.340 0.000 0.000 0.213 271 Q C 2.132 177.983 176.000 -0.248 0.000 0.989 271 Q CA 1.870 57.551 55.803 -0.204 0.000 0.891 271 Q CB 0.061 28.671 28.738 -0.215 0.000 0.923 271 Q HN 0.598 nan 8.270 nan 0.000 0.455 272 S N -1.994 113.606 115.700 -0.168 0.000 2.387 272 S HA -0.049 4.421 4.470 0.000 0.000 0.221 272 S C 1.843 176.445 174.600 0.003 0.000 1.041 272 S CA 0.712 58.841 58.200 -0.117 0.000 0.959 272 S CB -0.486 62.633 63.200 -0.135 0.000 0.843 272 S HN 0.217 nan 8.310 nan 0.000 0.488 273 V N 2.519 122.413 119.914 -0.033 0.000 2.636 273 V HA -0.176 3.944 4.120 0.000 0.000 0.258 273 V C 2.532 178.636 176.094 0.017 0.000 1.092 273 V CA 1.563 63.860 62.300 -0.005 0.000 1.110 273 V CB -1.327 30.481 31.823 -0.025 0.000 0.685 273 V HN 0.461 nan 8.190 nan 0.000 0.481 274 V N -0.012 119.896 119.914 -0.011 0.000 2.546 274 V HA -0.314 3.806 4.120 0.000 0.000 0.254 274 V C 2.267 178.321 176.094 -0.066 0.000 1.076 274 V CA 2.430 64.694 62.300 -0.060 0.000 1.087 274 V CB -0.850 30.839 31.823 -0.222 0.000 0.674 274 V HN 0.679 nan 8.190 nan 0.000 0.470 275 H N -0.335 118.721 119.070 -0.025 0.000 2.415 275 H HA 0.054 4.610 4.556 0.000 0.000 0.297 275 H C 2.217 177.546 175.328 0.001 0.000 1.048 275 H CA 0.823 56.878 56.048 0.013 0.000 1.365 275 H CB -0.161 29.606 29.762 0.008 0.000 1.421 275 H HN 0.342 nan 8.280 nan 0.000 0.533 276 K N 0.548 121.013 120.400 0.109 0.000 2.113 276 K HA -0.199 4.121 4.320 0.000 0.000 0.208 276 K C 1.531 178.150 176.600 0.032 0.000 1.047 276 K CA 1.816 58.134 56.287 0.052 0.000 0.928 276 K CB 0.039 32.554 32.500 0.025 0.000 0.716 276 K HN 0.315 nan 8.250 nan 0.000 0.446 277 E N 0.624 120.837 120.200 0.022 0.000 2.170 277 E HA -0.068 4.282 4.350 0.000 0.000 0.191 277 E C 1.524 178.128 176.600 0.008 0.000 0.981 277 E CA 0.752 57.158 56.400 0.010 0.000 0.830 277 E CB 0.117 29.820 29.700 0.004 0.000 0.775 277 E HN 0.293 nan 8.360 nan 0.000 0.470 278 E N 0.123 120.326 120.200 0.005 0.000 2.285 278 E HA -0.080 4.270 4.350 0.000 0.000 0.194 278 E C 1.795 178.405 176.600 0.016 0.000 0.997 278 E CA 1.076 57.474 56.400 -0.003 0.000 0.845 278 E CB 0.107 29.782 29.700 -0.041 0.000 0.782 278 E HN 0.260 nan 8.360 nan 0.000 0.491 279 S N 0.780 116.501 115.700 0.034 0.000 2.412 279 S HA -0.045 4.425 4.470 0.000 0.000 0.223 279 S C 1.608 176.219 174.600 0.019 0.000 1.048 279 S CA -0.043 58.177 58.200 0.034 0.000 0.954 279 S CB -0.165 63.064 63.200 0.048 0.000 0.840 279 S HN 0.155 nan 8.310 nan 0.000 0.503 280 L N 2.321 123.554 121.223 0.016 0.000 2.777 280 L HA 0.514 4.854 4.340 0.000 0.000 0.244 280 L C 0.470 177.344 176.870 0.007 0.000 1.235 280 L CA 0.464 55.310 54.840 0.010 0.000 1.062 280 L CB -0.248 41.816 42.059 0.009 0.000 1.340 280 L HN 0.566 nan 8.230 nan 0.000 0.439 281 G N -0.152 108.652 108.800 0.006 0.000 4.034 281 G HA2 0.143 4.103 3.960 0.000 0.000 0.243 281 G HA3 0.143 4.103 3.960 0.000 0.000 0.243 281 G C -2.225 172.674 174.900 -0.001 0.000 3.856 281 G CA 0.005 45.106 45.100 0.002 0.000 0.558 281 G HN 0.119 nan 8.290 nan 0.000 0.231 282 P HA 0.117 nan 4.420 nan 0.000 0.236 282 P C 0.690 177.983 177.300 -0.011 0.000 1.177 282 P CA 0.752 63.847 63.100 -0.008 0.000 0.773 282 P CB 0.520 32.214 31.700 -0.009 0.000 0.878 283 K N -1.942 118.453 120.400 -0.008 0.000 2.614 283 K HA 0.125 4.445 4.320 0.000 0.000 0.198 283 K C 1.599 178.196 176.600 -0.004 0.000 1.338 283 K CA -0.165 56.117 56.287 -0.007 0.000 1.066 283 K CB 0.638 33.133 32.500 -0.009 0.000 1.119 283 K HN -0.165 nan 8.250 nan 0.000 0.609 284 R N 1.727 122.225 120.500 -0.003 0.000 2.072 284 R HA 0.204 4.544 4.340 0.000 0.000 0.214 284 R C -0.201 176.099 176.300 -0.000 0.000 1.168 284 R CA 1.500 57.599 56.100 -0.001 0.000 1.020 284 R CB 0.013 30.314 30.300 0.000 0.000 0.914 284 R HN 0.119 nan 8.270 nan 0.000 0.449 285 Q N 0.000 119.800 119.800 0.000 0.000 2.315 285 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 285 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 285 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 285 Q HN 0.000 nan 8.270 nan 0.000 0.481