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 2z94_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 G N 1.093 109.936 108.800 0.071 0.000 2.730 2 G HA2 0.041 4.044 3.960 0.072 0.000 0.686 2 G HA3 0.041 4.044 3.960 0.072 0.000 0.686 2 G C -1.126 173.889 174.900 0.192 0.000 1.343 2 G CA -0.261 44.901 45.100 0.103 0.000 0.826 2 G HN 0.916 nan 8.290 nan 0.000 0.582 3 F N 1.677 121.617 119.950 -0.017 0.000 2.722 3 F HA 0.727 5.295 4.527 0.069 0.000 0.336 3 F C -0.338 175.473 175.800 0.018 0.000 1.216 3 F CA -0.926 57.043 58.000 -0.052 0.000 1.065 3 F CB 1.480 40.407 39.000 -0.121 0.000 1.325 3 F HN 0.642 nan 8.300 nan 0.000 0.524 4 R N 3.332 123.627 120.500 -0.342 0.000 2.837 4 R HA 0.391 4.774 4.340 0.072 0.000 0.271 4 R C -1.002 175.273 176.300 -0.041 0.000 0.993 4 R CA -1.246 54.795 56.100 -0.099 0.000 0.931 4 R CB 1.807 32.068 30.300 -0.065 0.000 1.206 4 R HN 0.596 nan 8.270 nan 0.000 0.474 5 K N 2.736 123.210 120.400 0.123 0.000 2.228 5 K HA 0.185 4.548 4.320 0.072 0.000 0.284 5 K C 0.129 176.679 176.600 -0.083 0.000 1.088 5 K CA 0.116 56.415 56.287 0.019 0.000 0.941 5 K CB 0.195 32.617 32.500 -0.130 0.000 1.158 5 K HN 0.451 nan 8.250 nan 0.000 0.438 6 M N 0.772 120.299 119.600 -0.122 0.000 2.472 6 M HA 0.628 5.151 4.480 0.072 0.000 0.331 6 M C -0.613 175.539 176.300 -0.246 0.000 1.170 6 M CA -0.698 54.504 55.300 -0.163 0.000 1.009 6 M CB 1.899 34.398 32.600 -0.167 0.000 1.672 6 M HN 0.303 nan 8.290 nan 0.000 0.453 7 A N 2.084 124.777 122.820 -0.211 0.000 2.256 7 A HA 0.806 5.169 4.320 0.072 0.000 0.318 7 A C -0.942 176.491 177.584 -0.250 0.000 1.103 7 A CA -0.650 51.239 52.037 -0.246 0.000 0.860 7 A CB 0.469 19.385 19.000 -0.141 0.000 1.182 7 A HN 0.769 nan 8.150 nan 0.000 0.501 8 F N 0.377 120.270 119.950 -0.095 0.000 2.410 8 F HA 0.383 4.952 4.527 0.069 0.000 0.334 8 F C -1.694 174.172 175.800 0.111 0.000 1.134 8 F CA -1.432 56.579 58.000 0.018 0.000 1.227 8 F CB 0.170 39.197 39.000 0.045 0.000 1.194 8 F HN 0.286 nan 8.300 nan 0.000 0.571 9 P HA 0.005 nan 4.420 nan 0.000 0.265 9 P C 0.094 177.566 177.300 0.286 0.000 1.193 9 P CA 0.291 63.523 63.100 0.221 0.000 0.765 9 P CB 0.569 32.371 31.700 0.170 0.000 0.823 10 S N 1.078 116.918 115.700 0.233 0.000 2.575 10 S HA 0.062 4.575 4.470 0.072 0.000 0.215 10 S C 2.043 176.675 174.600 0.053 0.000 0.966 10 S CA 0.356 58.685 58.200 0.216 0.000 0.911 10 S CB -0.761 62.586 63.200 0.245 0.000 0.780 10 S HN 0.482 nan 8.310 nan 0.000 0.514 11 G N 2.794 111.627 108.800 0.056 0.000 2.513 11 G HA2 -0.269 3.734 3.960 0.072 0.000 0.219 11 G HA3 -0.269 3.734 3.960 0.072 0.000 0.219 11 G C 1.458 176.346 174.900 -0.020 0.000 1.160 11 G CA 1.003 46.116 45.100 0.022 0.000 0.767 11 G HN 0.574 nan 8.290 nan 0.000 0.571 12 K N -0.331 120.042 120.400 -0.045 0.000 2.211 12 K HA -0.005 4.358 4.320 0.072 0.000 0.204 12 K C 2.449 178.980 176.600 -0.115 0.000 1.047 12 K CA 0.991 57.232 56.287 -0.076 0.000 0.935 12 K CB -0.066 32.380 32.500 -0.090 0.000 0.728 12 K HN 0.301 nan 8.250 nan 0.000 0.452 13 V N 0.986 120.775 119.914 -0.209 0.000 2.599 13 V HA -0.111 4.052 4.120 0.072 0.000 0.245 13 V C 1.706 177.756 176.094 -0.072 0.000 1.046 13 V CA 1.205 63.382 62.300 -0.205 0.000 1.065 13 V CB -0.181 31.293 31.823 -0.582 0.000 0.703 13 V HN 0.262 nan 8.190 nan 0.000 0.464 14 E N 1.120 121.294 120.200 -0.043 0.000 2.085 14 E HA -0.192 4.201 4.350 0.072 0.000 0.194 14 E C 2.174 178.788 176.600 0.023 0.000 0.994 14 E CA 1.377 57.783 56.400 0.012 0.000 0.801 14 E CB -0.450 29.268 29.700 0.030 0.000 0.743 14 E HN 0.620 nan 8.360 nan 0.000 0.453 15 G N -0.135 108.668 108.800 0.005 0.000 2.708 15 G HA2 -0.187 3.816 3.960 0.072 0.000 0.210 15 G HA3 -0.187 3.816 3.960 0.072 0.000 0.210 15 G C 1.082 175.988 174.900 0.010 0.000 1.141 15 G CA 0.481 45.585 45.100 0.008 0.000 0.788 15 G HN 0.288 nan 8.290 nan 0.000 0.531 16 C N 0.203 119.515 119.300 0.021 0.000 3.183 16 C HA 0.440 4.943 4.460 0.072 0.000 0.285 16 C C 0.547 175.599 174.990 0.104 0.000 1.313 16 C CA -0.845 58.196 59.018 0.038 0.000 1.711 16 C CB -0.562 27.158 27.740 -0.033 0.000 2.135 16 C HN 0.248 nan 8.230 nan 0.000 0.651 17 M N 2.479 122.130 119.600 0.085 0.000 2.185 17 M HA 0.485 5.008 4.480 0.072 0.000 0.357 17 M C -0.043 176.310 176.300 0.087 0.000 1.260 17 M CA 0.290 55.631 55.300 0.068 0.000 1.124 17 M CB 0.445 33.073 32.600 0.047 0.000 1.600 17 M HN 0.215 nan 8.290 nan 0.000 0.467 18 V N 1.044 120.985 119.914 0.045 0.000 3.167 18 V HA 0.664 4.827 4.120 0.072 0.000 0.310 18 V C -0.970 175.105 176.094 -0.033 0.000 1.207 18 V CA -1.044 61.255 62.300 -0.001 0.000 1.059 18 V CB 2.114 33.893 31.823 -0.073 0.000 1.079 18 V HN 0.855 nan 8.190 nan 0.000 0.446 19 Q N 0.309 120.079 119.800 -0.049 0.000 2.282 19 Q HA 0.764 5.147 4.340 0.072 0.000 0.260 19 Q C -1.815 174.147 176.000 -0.064 0.000 0.964 19 Q CA -0.655 55.122 55.803 -0.043 0.000 0.880 19 Q CB 2.171 30.897 28.738 -0.020 0.000 1.286 19 Q HN 0.790 nan 8.270 nan 0.000 0.445 20 V N 2.898 122.778 119.914 -0.056 0.000 2.531 20 V HA 0.495 4.658 4.120 0.072 0.000 0.301 20 V C -0.673 175.417 176.094 -0.007 0.000 1.034 20 V CA -0.596 61.677 62.300 -0.044 0.000 0.865 20 V CB 2.057 33.836 31.823 -0.074 0.000 0.995 20 V HN 0.854 nan 8.190 nan 0.000 0.424 21 T N 3.239 117.806 114.554 0.022 0.000 2.861 21 T HA 0.486 4.879 4.350 0.072 0.000 0.287 21 T C -0.989 173.727 174.700 0.026 0.000 1.003 21 T CA -0.380 61.730 62.100 0.017 0.000 0.977 21 T CB 1.516 70.382 68.868 -0.002 0.000 0.996 21 T HN 0.779 nan 8.240 nan 0.000 0.448 22 C N 3.352 122.648 119.300 -0.006 0.000 2.446 22 C HA 0.766 5.269 4.460 0.072 0.000 0.329 22 C C 1.267 176.201 174.990 -0.092 0.000 1.166 22 C CA 0.944 59.898 59.018 -0.107 0.000 1.341 22 C CB -0.616 27.061 27.740 -0.104 0.000 1.970 22 C HN 1.285 nan 8.230 nan 0.000 0.452 23 G N 4.724 113.453 108.800 -0.119 0.000 2.591 23 G HA2 -0.321 3.682 3.960 0.072 0.000 0.298 23 G HA3 -0.321 3.682 3.960 0.072 0.000 0.298 23 G C 1.032 175.906 174.900 -0.043 0.000 1.195 23 G CA 1.003 46.055 45.100 -0.080 0.000 0.989 23 G HN 1.475 nan 8.290 nan 0.000 0.551 24 T N 0.673 115.212 114.554 -0.025 0.000 3.086 24 T HA 0.428 4.821 4.350 0.072 0.000 0.250 24 T C 0.843 175.547 174.700 0.007 0.000 1.074 24 T CA 1.642 63.737 62.100 -0.008 0.000 0.988 24 T CB -0.364 68.502 68.868 -0.003 0.000 0.988 24 T HN 0.678 nan 8.240 nan 0.000 0.530 25 T N 2.107 116.666 114.554 0.009 0.000 2.799 25 T HA 0.528 4.921 4.350 0.072 0.000 0.286 25 T C -0.542 174.169 174.700 0.018 0.000 0.973 25 T CA -0.282 61.833 62.100 0.026 0.000 1.035 25 T CB 1.544 70.439 68.868 0.044 0.000 0.932 25 T HN 0.064 nan 8.240 nan 0.000 0.469 26 T N 4.483 119.051 114.554 0.023 0.000 2.848 26 T HA 0.690 5.083 4.350 0.072 0.000 0.285 26 T C -0.860 173.846 174.700 0.009 0.000 0.995 26 T CA -0.683 61.425 62.100 0.013 0.000 0.970 26 T CB 0.860 69.741 68.868 0.021 0.000 0.976 26 T HN 0.479 nan 8.240 nan 0.000 0.441 27 L N 0.952 122.160 121.223 -0.025 0.000 2.503 27 L HA 0.738 5.121 4.340 0.072 0.000 0.248 27 L C -0.694 176.133 176.870 -0.072 0.000 1.126 27 L CA -1.154 53.654 54.840 -0.054 0.000 0.929 27 L CB 0.622 42.611 42.059 -0.116 0.000 1.544 27 L HN 0.317 nan 8.230 nan 0.000 0.404 28 N N -0.444 118.196 118.700 -0.100 0.000 2.508 28 N HA 0.699 5.482 4.740 0.072 0.000 0.285 28 N C -0.552 174.889 175.510 -0.115 0.000 1.144 28 N CA 0.036 53.032 53.050 -0.090 0.000 0.978 28 N CB 1.866 40.301 38.487 -0.086 0.000 1.180 28 N HN 0.992 nan 8.380 nan 0.000 0.484 29 G N -0.064 108.683 108.800 -0.088 0.000 2.605 29 G HA2 0.542 4.545 3.960 0.072 0.000 0.296 29 G HA3 0.542 4.545 3.960 0.072 0.000 0.296 29 G C -1.560 173.313 174.900 -0.046 0.000 1.304 29 G CA -0.405 44.640 45.100 -0.091 0.000 0.941 29 G HN 0.362 nan 8.290 nan 0.000 0.475 30 L N 0.792 121.997 121.223 -0.031 0.000 2.298 30 L HA 0.687 5.070 4.340 0.072 0.000 0.284 30 L C -1.424 175.519 176.870 0.121 0.000 1.013 30 L CA -1.046 53.772 54.840 -0.036 0.000 0.824 30 L CB 1.237 43.160 42.059 -0.227 0.000 1.221 30 L HN 0.564 nan 8.230 nan 0.000 0.418 31 W N 7.986 129.226 121.300 -0.100 0.000 2.283 31 W HA 0.588 5.291 4.660 0.071 0.000 0.317 31 W C -1.837 174.629 176.519 -0.089 0.000 1.042 31 W CA -1.295 56.007 57.345 -0.072 0.000 1.348 31 W CB 0.604 30.026 29.460 -0.064 0.000 1.216 31 W HN 0.362 nan 8.180 nan 0.000 0.404 32 L N 8.192 129.441 121.223 0.043 0.000 2.349 32 L HA 0.282 4.664 4.340 0.072 0.000 0.278 32 L C 0.471 177.309 176.870 -0.053 0.000 0.996 32 L CA -0.761 53.971 54.840 -0.179 0.000 0.825 32 L CB 1.608 43.450 42.059 -0.362 0.000 1.243 32 L HN 0.433 nan 8.230 nan 0.000 0.412 33 D N 1.855 122.163 120.400 -0.152 0.000 3.845 33 D HA -0.276 4.407 4.640 0.072 0.000 0.144 33 D C 0.383 176.700 176.300 0.028 0.000 0.889 33 D CA 2.107 56.075 54.000 -0.052 0.000 1.096 33 D CB -0.271 40.569 40.800 0.066 0.000 0.515 33 D HN 0.935 nan 8.370 nan 0.000 0.525 34 D N 0.547 121.016 120.400 0.116 0.000 2.491 34 D HA 0.203 4.885 4.640 0.072 0.000 0.228 34 D C -0.322 176.071 176.300 0.156 0.000 1.183 34 D CA 0.039 54.157 54.000 0.196 0.000 0.827 34 D CB -0.017 40.852 40.800 0.117 0.000 0.989 34 D HN 0.117 nan 8.370 nan 0.000 0.494 35 T N -0.456 114.193 114.554 0.157 0.000 2.893 35 T HA 0.516 4.909 4.350 0.072 0.000 0.291 35 T C -0.673 174.012 174.700 -0.024 0.000 1.028 35 T CA -0.629 61.442 62.100 -0.049 0.000 0.995 35 T CB 2.515 71.247 68.868 -0.226 0.000 1.051 35 T HN -0.141 nan 8.240 nan 0.000 0.470 36 V N 3.188 122.961 119.914 -0.234 0.000 2.487 36 V HA 0.489 4.652 4.120 0.072 0.000 0.298 36 V C -1.360 174.527 176.094 -0.346 0.000 1.028 36 V CA -0.854 61.348 62.300 -0.163 0.000 0.860 36 V CB 1.154 32.853 31.823 -0.206 0.000 0.991 36 V HN 0.827 nan 8.190 nan 0.000 0.427 37 Y N 3.661 123.883 120.300 -0.130 0.000 2.360 37 Y HA 0.716 5.311 4.550 0.076 0.000 0.337 37 Y C 0.404 176.173 175.900 -0.219 0.000 1.039 37 Y CA -0.570 57.424 58.100 -0.177 0.000 1.109 37 Y CB 1.872 40.206 38.460 -0.209 0.000 1.201 37 Y HN 0.874 nan 8.280 nan 0.000 0.458 38 C N 1.326 120.556 119.300 -0.117 0.000 3.311 38 C HA 0.641 5.144 4.460 0.072 0.000 0.325 38 C C -3.108 171.720 174.990 -0.270 0.000 1.352 38 C CA -2.776 56.116 59.018 -0.209 0.000 1.308 38 C CB 1.677 29.289 27.740 -0.214 0.000 1.619 38 C HN 0.517 nan 8.230 nan 0.000 0.469 39 P HA 0.201 nan 4.420 nan 0.000 0.265 39 P C 0.737 177.833 177.300 -0.340 0.000 1.193 39 P CA 0.152 62.921 63.100 -0.551 0.000 0.765 39 P CB 0.462 31.553 31.700 -1.014 0.000 0.823 40 R N 4.259 124.651 120.500 -0.179 0.000 2.189 40 R HA -0.136 4.247 4.340 0.072 0.000 0.223 40 R C 1.570 177.889 176.300 0.032 0.000 1.092 40 R CA 1.161 57.185 56.100 -0.127 0.000 0.989 40 R CB -0.922 29.233 30.300 -0.243 0.000 0.876 40 R HN 0.618 nan 8.270 nan 0.000 0.457 41 H N 0.267 119.379 119.070 0.070 0.000 2.567 41 H HA 0.024 4.622 4.556 0.070 0.000 0.276 41 H C 1.564 176.979 175.328 0.145 0.000 1.016 41 H CA 0.734 56.930 56.048 0.246 0.000 1.186 41 H CB -0.042 29.862 29.762 0.237 0.000 1.351 41 H HN 0.155 nan 8.280 nan 0.000 0.605 42 V N 2.388 122.273 119.914 -0.048 0.000 2.720 42 V HA -0.180 3.983 4.120 0.072 0.000 0.256 42 V C 2.305 178.461 176.094 0.102 0.000 1.082 42 V CA 1.395 63.693 62.300 -0.004 0.000 1.101 42 V CB -0.667 31.132 31.823 -0.040 0.000 0.693 42 V HN 0.640 nan 8.190 nan 0.000 0.479 43 I N -2.184 118.486 120.570 0.166 0.000 3.684 43 I HA 0.149 4.362 4.170 0.072 0.000 0.304 43 I C 0.762 176.931 176.117 0.086 0.000 1.278 43 I CA -0.157 61.218 61.300 0.126 0.000 1.272 43 I CB -0.771 37.337 38.000 0.181 0.000 1.029 43 I HN 0.177 nan 8.210 nan 0.000 0.458 44 C N 2.053 121.431 119.300 0.130 0.000 2.364 44 C HA 0.595 5.098 4.460 0.072 0.000 0.356 44 C C 1.188 176.209 174.990 0.050 0.000 1.201 44 C CA -0.260 58.802 59.018 0.074 0.000 2.227 44 C CB 1.197 28.998 27.740 0.102 0.000 2.387 44 C HN 0.582 nan 8.230 nan 0.000 0.546 45 T N -0.573 113.988 114.554 0.012 0.000 2.897 45 T HA 0.550 4.943 4.350 0.072 0.000 0.278 45 T C 1.067 175.773 174.700 0.009 0.000 0.981 45 T CA 0.015 62.119 62.100 0.008 0.000 0.973 45 T CB 1.154 70.016 68.868 -0.010 0.000 1.092 45 T HN 0.780 nan 8.240 nan 0.000 0.543 46 A N -0.045 122.781 122.820 0.009 0.000 1.908 46 A HA -0.121 4.242 4.320 0.072 0.000 0.218 46 A C 2.255 179.835 177.584 -0.007 0.000 1.181 46 A CA 2.097 54.138 52.037 0.005 0.000 0.627 46 A CB -1.239 17.765 19.000 0.007 0.000 0.818 46 A HN 1.029 nan 8.150 nan 0.000 0.445 47 E N -0.422 119.771 120.200 -0.013 0.000 2.106 47 E HA -0.221 4.172 4.350 0.072 0.000 0.192 47 E C 1.262 177.841 176.600 -0.034 0.000 0.984 47 E CA 1.148 57.535 56.400 -0.021 0.000 0.806 47 E CB -0.130 29.558 29.700 -0.021 0.000 0.750 47 E HN 0.527 nan 8.360 nan 0.000 0.458 48 D N 0.337 120.712 120.400 -0.041 0.000 2.133 48 D HA -0.196 4.487 4.640 0.072 0.000 0.195 48 D C 1.756 178.003 176.300 -0.087 0.000 0.997 48 D CA 0.997 54.954 54.000 -0.072 0.000 0.840 48 D CB -0.148 40.607 40.800 -0.076 0.000 0.947 48 D HN 0.278 nan 8.370 nan 0.000 0.452 49 M N 0.070 119.639 119.600 -0.051 0.000 2.435 49 M HA -0.072 4.451 4.480 0.072 0.000 0.262 49 M C 2.153 178.430 176.300 -0.039 0.000 1.065 49 M CA 0.594 55.870 55.300 -0.040 0.000 1.076 49 M CB -0.798 31.791 32.600 -0.018 0.000 1.403 49 M HN 0.107 nan 8.290 nan 0.000 0.454 50 L N -0.465 120.734 121.223 -0.039 0.000 2.093 50 L HA -0.141 4.242 4.340 0.072 0.000 0.208 50 L C 0.726 177.575 176.870 -0.034 0.000 1.085 50 L CA 0.940 55.762 54.840 -0.030 0.000 0.755 50 L CB -0.351 41.693 42.059 -0.026 0.000 0.904 50 L HN 0.377 nan 8.230 nan 0.000 0.435 51 N N -0.766 117.902 118.700 -0.054 0.000 2.926 51 N HA 0.126 4.908 4.740 0.072 0.000 0.201 51 N C -2.727 172.724 175.510 -0.099 0.000 1.419 51 N CA -0.883 52.134 53.050 -0.056 0.000 0.838 51 N CB 0.689 39.152 38.487 -0.040 0.000 1.534 51 N HN -0.141 nan 8.380 nan 0.000 0.569 52 P HA 0.257 nan 4.420 nan 0.000 0.284 52 P C -1.009 176.107 177.300 -0.307 0.000 1.253 52 P CA -0.292 62.616 63.100 -0.320 0.000 0.800 52 P CB 1.023 32.369 31.700 -0.590 0.000 0.961 53 N N 2.677 121.232 118.700 -0.242 0.000 2.558 53 N HA 0.091 4.874 4.740 0.072 0.000 0.242 53 N C 0.459 175.900 175.510 -0.116 0.000 0.979 53 N CA -0.377 52.606 53.050 -0.111 0.000 0.931 53 N CB 0.397 38.857 38.487 -0.045 0.000 1.122 53 N HN 0.265 nan 8.380 nan 0.000 0.508 54 Y N 1.687 122.010 120.300 0.039 0.000 2.274 54 Y HA -0.128 4.466 4.550 0.074 0.000 0.290 54 Y C 2.327 178.255 175.900 0.048 0.000 1.145 54 Y CA 1.125 59.255 58.100 0.050 0.000 1.203 54 Y CB 0.221 38.718 38.460 0.063 0.000 0.984 54 Y HN 0.606 nan 8.280 nan 0.000 0.533 55 E N 0.381 120.689 120.200 0.181 0.000 2.051 55 E HA -0.274 4.119 4.350 0.072 0.000 0.192 55 E C 1.554 178.203 176.600 0.083 0.000 0.991 55 E CA 1.636 58.106 56.400 0.118 0.000 0.799 55 E CB -0.125 29.625 29.700 0.083 0.000 0.748 55 E HN 0.470 nan 8.360 nan 0.000 0.449 56 D N -0.333 120.097 120.400 0.051 0.000 2.117 56 D HA -0.109 4.574 4.640 0.072 0.000 0.198 56 D C 2.082 178.393 176.300 0.019 0.000 0.982 56 D CA 0.840 54.855 54.000 0.024 0.000 0.828 56 D CB 0.045 40.845 40.800 -0.000 0.000 0.967 56 D HN 0.158 nan 8.370 nan 0.000 0.464 57 L N -0.129 121.102 121.223 0.013 0.000 2.141 57 L HA -0.077 4.306 4.340 0.072 0.000 0.209 57 L C 2.242 179.140 176.870 0.048 0.000 1.094 57 L CA 0.342 55.185 54.840 0.006 0.000 0.763 57 L CB -0.302 41.740 42.059 -0.028 0.000 0.908 57 L HN 0.203 nan 8.230 nan 0.000 0.437 58 L N -0.053 121.234 121.223 0.106 0.000 2.072 58 L HA -0.112 4.271 4.340 0.072 0.000 0.205 58 L C 2.227 179.174 176.870 0.128 0.000 1.079 58 L CA 1.385 56.311 54.840 0.145 0.000 0.752 58 L CB -0.287 41.894 42.059 0.203 0.000 0.906 58 L HN 0.094 nan 8.230 nan 0.000 0.436 59 I N -0.534 120.096 120.570 0.101 0.000 2.530 59 I HA -0.289 3.924 4.170 0.072 0.000 0.257 59 I C 2.030 178.181 176.117 0.056 0.000 1.179 59 I CA 1.101 62.454 61.300 0.088 0.000 1.440 59 I CB -0.126 37.908 38.000 0.057 0.000 1.087 59 I HN 0.290 nan 8.210 nan 0.000 0.440 60 R N 0.396 120.911 120.500 0.024 0.000 2.313 60 R HA 0.063 4.446 4.340 0.072 0.000 0.199 60 R C 0.149 176.411 176.300 -0.063 0.000 0.958 60 R CA 0.215 56.306 56.100 -0.016 0.000 1.047 60 R CB 0.011 30.294 30.300 -0.029 0.000 0.955 60 R HN 0.121 nan 8.270 nan 0.000 0.481 61 K N 0.993 121.353 120.400 -0.067 0.000 2.123 61 K HA 0.274 4.637 4.320 0.072 0.000 0.248 61 K C 0.263 176.763 176.600 -0.166 0.000 0.969 61 K CA -0.320 55.843 56.287 -0.207 0.000 0.882 61 K CB 1.861 34.178 32.500 -0.306 0.000 1.080 61 K HN -0.021 nan 8.250 nan 0.000 0.441 62 S N -0.078 115.431 115.700 -0.318 0.000 2.759 62 S HA 0.324 4.837 4.470 0.072 0.000 0.310 62 S C 0.753 175.225 174.600 -0.213 0.000 1.123 62 S CA -0.685 57.388 58.200 -0.211 0.000 0.959 62 S CB 1.013 63.943 63.200 -0.451 0.000 1.172 62 S HN 0.418 nan 8.310 nan 0.000 0.539 63 N N 1.633 120.377 118.700 0.074 0.000 2.166 63 N HA -0.131 4.652 4.740 0.072 0.000 0.186 63 N C 1.526 177.121 175.510 0.143 0.000 1.019 63 N CA 1.720 54.892 53.050 0.203 0.000 0.856 63 N CB -0.794 37.851 38.487 0.263 0.000 0.993 63 N HN 0.870 nan 8.380 nan 0.000 0.426 64 H N -1.389 117.693 119.070 0.021 0.000 2.547 64 H HA 0.298 4.897 4.556 0.072 0.000 0.266 64 H C 0.931 176.190 175.328 -0.115 0.000 0.988 64 H CA 0.314 56.348 56.048 -0.023 0.000 1.147 64 H CB -0.235 29.513 29.762 -0.023 0.000 1.365 64 H HN -0.030 nan 8.280 nan 0.000 0.589 65 S N 0.277 115.700 115.700 -0.461 0.000 2.515 65 S HA 0.046 4.559 4.470 0.072 0.000 0.231 65 S C -0.016 174.210 174.600 -0.624 0.000 0.987 65 S CA 0.220 58.064 58.200 -0.593 0.000 0.936 65 S CB -0.234 62.456 63.200 -0.850 0.000 0.766 65 S HN 0.206 nan 8.310 nan 0.000 0.528 66 F N 1.331 121.195 119.950 -0.142 0.000 2.427 66 F HA 0.555 5.126 4.527 0.073 0.000 0.346 66 F C -0.284 175.464 175.800 -0.088 0.000 1.120 66 F CA -1.366 56.561 58.000 -0.121 0.000 1.033 66 F CB 1.000 39.911 39.000 -0.148 0.000 1.126 66 F HN -0.083 nan 8.300 nan 0.000 0.462 67 L N 5.140 126.415 121.223 0.087 0.000 2.298 67 L HA 0.713 5.096 4.340 0.072 0.000 0.284 67 L C -1.184 175.681 176.870 -0.008 0.000 1.013 67 L CA -0.586 54.267 54.840 0.021 0.000 0.824 67 L CB 1.233 43.289 42.059 -0.004 0.000 1.221 67 L HN 0.353 nan 8.230 nan 0.000 0.418 68 V N 5.395 125.274 119.914 -0.058 0.000 2.384 68 V HA 0.490 4.653 4.120 0.072 0.000 0.287 68 V C -0.316 175.686 176.094 -0.153 0.000 1.020 68 V CA -0.519 61.703 62.300 -0.130 0.000 0.850 68 V CB 1.404 33.099 31.823 -0.213 0.000 0.987 68 V HN 0.826 nan 8.190 nan 0.000 0.436 69 Q N 3.308 123.028 119.800 -0.133 0.000 2.333 69 Q HA 0.748 5.131 4.340 0.072 0.000 0.268 69 Q C -0.661 175.264 176.000 -0.124 0.000 1.007 69 Q CA -0.606 55.129 55.803 -0.114 0.000 0.810 69 Q CB 1.831 30.534 28.738 -0.058 0.000 1.264 69 Q HN 0.895 nan 8.270 nan 0.000 0.452 70 A N 3.613 126.347 122.820 -0.143 0.000 2.277 70 A HA 0.701 5.064 4.320 0.072 0.000 0.318 70 A C 0.743 178.331 177.584 0.007 0.000 1.339 70 A CA 0.343 52.332 52.037 -0.080 0.000 0.875 70 A CB 0.357 19.251 19.000 -0.176 0.000 1.158 70 A HN 1.119 nan 8.150 nan 0.000 0.514 71 G N 2.418 111.239 108.800 0.035 0.000 2.677 71 G HA2 -0.384 3.619 3.960 0.072 0.000 0.321 71 G HA3 -0.384 3.619 3.960 0.072 0.000 0.321 71 G C 1.001 175.915 174.900 0.022 0.000 1.181 71 G CA 0.768 45.894 45.100 0.043 0.000 0.965 71 G HN 0.895 nan 8.290 nan 0.000 0.548 72 N N 0.428 119.141 118.700 0.023 0.000 2.184 72 N HA 0.296 5.079 4.740 0.072 0.000 0.206 72 N C 0.126 175.637 175.510 0.002 0.000 1.151 72 N CA 0.684 53.742 53.050 0.013 0.000 0.878 72 N CB 0.665 39.163 38.487 0.019 0.000 1.014 72 N HN 0.379 nan 8.380 nan 0.000 0.512 73 V N 1.806 121.717 119.914 -0.004 0.000 2.532 73 V HA 0.343 4.506 4.120 0.072 0.000 0.295 73 V C -0.017 176.040 176.094 -0.061 0.000 1.041 73 V CA -0.783 61.506 62.300 -0.019 0.000 0.926 73 V CB 2.003 33.827 31.823 0.001 0.000 0.992 73 V HN 0.031 nan 8.190 nan 0.000 0.457 74 Q N 3.139 122.904 119.800 -0.059 0.000 2.274 74 Q HA 0.492 4.875 4.340 0.072 0.000 0.256 74 Q C -1.102 174.831 176.000 -0.111 0.000 0.927 74 Q CA -0.678 55.076 55.803 -0.081 0.000 0.939 74 Q CB 1.918 30.626 28.738 -0.050 0.000 1.201 74 Q HN 0.412 nan 8.270 nan 0.000 0.426 75 L N 2.125 123.243 121.223 -0.175 0.000 2.307 75 L HA 0.409 4.792 4.340 0.072 0.000 0.282 75 L C 0.381 177.172 176.870 -0.132 0.000 1.051 75 L CA -0.073 54.639 54.840 -0.213 0.000 0.804 75 L CB 1.094 42.898 42.059 -0.425 0.000 1.197 75 L HN 0.407 nan 8.230 nan 0.000 0.431 76 R N 2.073 122.521 120.500 -0.087 0.000 2.265 76 R HA 0.533 4.916 4.340 0.072 0.000 0.319 76 R C -1.013 175.268 176.300 -0.033 0.000 1.006 76 R CA -0.535 55.541 56.100 -0.040 0.000 0.880 76 R CB 1.438 31.728 30.300 -0.017 0.000 1.077 76 R HN 0.490 nan 8.270 nan 0.000 0.454 77 V N 7.769 127.681 119.914 -0.003 0.000 2.461 77 V HA 0.233 4.396 4.120 0.072 0.000 0.275 77 V C 0.607 176.733 176.094 0.054 0.000 1.047 77 V CA -0.093 62.213 62.300 0.010 0.000 0.955 77 V CB 0.910 32.755 31.823 0.037 0.000 0.988 77 V HN 0.872 nan 8.190 nan 0.000 0.471 78 I N 4.534 125.127 120.570 0.038 0.000 3.947 78 I HA 0.811 5.023 4.170 0.072 0.000 0.327 78 I C 0.344 176.491 176.117 0.051 0.000 1.519 78 I CA 0.024 61.355 61.300 0.050 0.000 1.122 78 I CB 0.284 38.300 38.000 0.027 0.000 1.146 78 I HN 0.760 nan 8.210 nan 0.000 0.442 79 G N 1.550 110.393 108.800 0.071 0.000 2.377 79 G HA2 0.451 4.454 3.960 0.072 0.000 0.297 79 G HA3 0.451 4.454 3.960 0.072 0.000 0.297 79 G C -1.731 173.206 174.900 0.062 0.000 1.547 79 G CA -0.527 44.595 45.100 0.036 0.000 0.833 79 G HN 0.562 nan 8.290 nan 0.000 0.583 80 H N -1.761 117.266 119.070 -0.071 0.000 3.094 80 H HA 0.834 5.433 4.556 0.071 0.000 0.346 80 H C -0.835 174.440 175.328 -0.089 0.000 1.238 80 H CA -0.412 55.554 56.048 -0.137 0.000 1.209 80 H CB 1.456 31.111 29.762 -0.178 0.000 1.911 80 H HN 1.417 nan 8.280 nan 0.000 0.540 81 S N 2.144 117.809 115.700 -0.058 0.000 2.588 81 S HA 0.496 5.009 4.470 0.072 0.000 0.269 81 S C -0.805 173.779 174.600 -0.027 0.000 1.157 81 S CA -1.100 57.064 58.200 -0.061 0.000 0.824 81 S CB 2.543 65.693 63.200 -0.083 0.000 1.126 81 S HN 0.772 nan 8.310 nan 0.000 0.464 82 M N 1.885 121.483 119.600 -0.005 0.000 2.268 82 M HA 0.484 5.007 4.480 0.072 0.000 0.344 82 M C -1.011 175.278 176.300 -0.018 0.000 1.106 82 M CA -0.217 55.077 55.300 -0.010 0.000 1.010 82 M CB 1.559 34.172 32.600 0.021 0.000 1.649 82 M HN 0.881 nan 8.290 nan 0.000 0.443 83 Q N 5.257 125.040 119.800 -0.028 0.000 2.394 83 Q HA 0.296 4.678 4.340 0.072 0.000 0.261 83 Q C -0.546 175.430 176.000 -0.041 0.000 1.023 83 Q CA -0.454 55.339 55.803 -0.017 0.000 0.720 83 Q CB 0.688 29.433 28.738 0.012 0.000 1.241 83 Q HN 1.078 nan 8.270 nan 0.000 0.483 84 N N 1.371 120.047 118.700 -0.040 0.000 1.293 84 N HA -0.282 4.501 4.740 0.072 0.000 0.140 84 N C 0.096 175.554 175.510 -0.087 0.000 0.753 84 N CA 1.907 54.924 53.050 -0.055 0.000 0.979 84 N CB -1.258 37.186 38.487 -0.071 0.000 1.228 84 N HN 0.690 nan 8.380 nan 0.000 0.509 85 C N 1.069 120.301 119.300 -0.115 0.000 2.693 85 C HA 0.436 4.939 4.460 0.072 0.000 0.286 85 C C 0.444 175.381 174.990 -0.088 0.000 1.277 85 C CA -0.316 58.620 59.018 -0.137 0.000 1.705 85 C CB -1.303 26.354 27.740 -0.139 0.000 1.879 85 C HN 0.216 nan 8.230 nan 0.000 0.607 86 L N -0.012 121.158 121.223 -0.090 0.000 2.313 86 L HA 0.670 5.053 4.340 0.072 0.000 0.268 86 L C -0.356 176.459 176.870 -0.091 0.000 1.010 86 L CA -0.572 54.223 54.840 -0.076 0.000 0.814 86 L CB 0.808 42.837 42.059 -0.050 0.000 1.304 86 L HN -0.118 nan 8.230 nan 0.000 0.441 87 L N 1.343 122.491 121.223 -0.124 0.000 2.334 87 L HA 0.550 4.933 4.340 0.072 0.000 0.276 87 L C -0.350 176.396 176.870 -0.206 0.000 1.014 87 L CA -0.246 54.496 54.840 -0.163 0.000 0.815 87 L CB 1.507 43.421 42.059 -0.241 0.000 1.268 87 L HN 0.435 nan 8.230 nan 0.000 0.428 88 R N 4.390 124.756 120.500 -0.223 0.000 2.320 88 R HA 0.599 4.982 4.340 0.072 0.000 0.319 88 R C -1.323 174.794 176.300 -0.306 0.000 0.969 88 R CA -0.515 55.384 56.100 -0.335 0.000 0.857 88 R CB 1.016 31.162 30.300 -0.257 0.000 1.160 88 R HN 0.478 nan 8.270 nan 0.000 0.491 89 L N 3.198 124.206 121.223 -0.358 0.000 2.282 89 L HA 0.438 4.821 4.340 0.072 0.000 0.288 89 L C 0.054 176.795 176.870 -0.215 0.000 1.033 89 L CA -0.905 53.759 54.840 -0.293 0.000 0.807 89 L CB 1.277 43.118 42.059 -0.363 0.000 1.209 89 L HN 0.288 nan 8.230 nan 0.000 0.423 90 K N 3.228 123.550 120.400 -0.131 0.000 2.205 90 K HA 0.542 4.905 4.320 0.072 0.000 0.279 90 K C -0.723 175.841 176.600 -0.059 0.000 1.027 90 K CA -0.450 55.790 56.287 -0.078 0.000 0.932 90 K CB 1.263 33.735 32.500 -0.046 0.000 1.032 90 K HN 0.408 nan 8.250 nan 0.000 0.466 91 V N 0.651 120.545 119.914 -0.032 0.000 2.960 91 V HA 0.408 4.571 4.120 0.072 0.000 0.315 91 V C 0.384 176.489 176.094 0.020 0.000 1.087 91 V CA -0.628 61.648 62.300 -0.040 0.000 0.982 91 V CB 1.806 33.547 31.823 -0.137 0.000 1.039 91 V HN 0.905 nan 8.190 nan 0.000 0.437 92 D N 0.167 120.573 120.400 0.009 0.000 2.378 92 D HA -0.006 4.676 4.640 0.072 0.000 0.222 92 D C 0.562 176.905 176.300 0.073 0.000 0.980 92 D CA 0.718 54.738 54.000 0.033 0.000 0.907 92 D CB -0.126 40.683 40.800 0.016 0.000 0.899 92 D HN 0.654 nan 8.370 nan 0.000 0.527 93 T N -0.432 114.199 114.554 0.128 0.000 2.876 93 T HA 0.389 4.782 4.350 0.072 0.000 0.289 93 T C -0.842 174.089 174.700 0.385 0.000 1.014 93 T CA -0.799 61.439 62.100 0.230 0.000 0.986 93 T CB 2.047 71.084 68.868 0.282 0.000 1.021 93 T HN 0.001 nan 8.240 nan 0.000 0.458 94 S N 2.395 118.238 115.700 0.239 0.000 2.499 94 S HA 0.279 4.792 4.470 0.072 0.000 0.279 94 S C 0.112 174.650 174.600 -0.103 0.000 1.219 94 S CA -0.741 57.528 58.200 0.114 0.000 1.062 94 S CB 0.174 63.391 63.200 0.028 0.000 0.978 94 S HN 0.621 nan 8.310 nan 0.000 0.489 95 N N 5.220 123.515 118.700 -0.675 0.000 2.438 95 N HA 0.171 4.954 4.740 0.072 0.000 0.267 95 N C -1.353 173.799 175.510 -0.597 0.000 1.222 95 N CA -1.837 50.382 53.050 -1.385 0.000 0.930 95 N CB 1.153 38.401 38.487 -2.065 0.000 1.083 95 N HN 0.442 nan 8.380 nan 0.000 0.476 96 P HA -0.045 nan 4.420 nan 0.000 0.233 96 P C 0.017 177.210 177.300 -0.178 0.000 1.167 96 P CA 1.022 64.006 63.100 -0.194 0.000 0.770 96 P CB 0.356 31.997 31.700 -0.098 0.000 0.837 97 K N -0.539 119.714 120.400 -0.244 0.000 2.387 97 K HA 0.133 4.496 4.320 0.072 0.000 0.198 97 K C 0.276 176.781 176.600 -0.160 0.000 1.022 97 K CA -0.007 56.184 56.287 -0.160 0.000 1.128 97 K CB -0.104 32.321 32.500 -0.126 0.000 0.853 97 K HN 0.020 nan 8.250 nan 0.000 0.523 98 T N 4.642 119.067 114.554 -0.214 0.000 2.866 98 T HA 0.018 4.411 4.350 0.072 0.000 0.293 98 T C -1.821 172.865 174.700 -0.024 0.000 1.005 98 T CA -0.587 61.425 62.100 -0.146 0.000 1.162 98 T CB 0.368 69.156 68.868 -0.134 0.000 0.968 98 T HN 0.195 nan 8.240 nan 0.000 0.530 99 P HA 0.333 nan 4.420 nan 0.000 0.284 99 P C -0.504 176.904 177.300 0.180 0.000 1.287 99 P CA -0.959 62.183 63.100 0.071 0.000 0.824 99 P CB 1.026 32.748 31.700 0.037 0.000 1.180 100 K N 0.789 121.251 120.400 0.103 0.000 2.401 100 K HA 0.166 4.528 4.320 0.072 0.000 0.278 100 K C -0.715 175.972 176.600 0.145 0.000 1.018 100 K CA 0.062 56.393 56.287 0.073 0.000 0.981 100 K CB -0.110 32.398 32.500 0.013 0.000 0.933 100 K HN 0.569 nan 8.250 nan 0.000 0.477 101 Y N 0.363 120.647 120.300 -0.027 0.000 2.764 101 Y HA 0.523 5.115 4.550 0.069 0.000 0.331 101 Y C -1.823 174.050 175.900 -0.045 0.000 1.280 101 Y CA -1.289 56.805 58.100 -0.011 0.000 1.065 101 Y CB 1.101 39.655 38.460 0.156 0.000 1.319 101 Y HN 0.599 nan 8.280 nan 0.000 0.453 102 K N 0.651 121.129 120.400 0.131 0.000 2.607 102 K HA 0.538 4.901 4.320 0.072 0.000 0.287 102 K C -2.217 174.607 176.600 0.374 0.000 0.996 102 K CA -0.852 55.426 56.287 -0.014 0.000 0.876 102 K CB 2.155 34.611 32.500 -0.073 0.000 1.496 102 K HN 0.698 nan 8.250 nan 0.000 0.415 103 F N 1.205 121.240 119.950 0.141 0.000 2.427 103 F HA 0.543 5.109 4.527 0.065 0.000 0.346 103 F C -0.300 175.532 175.800 0.053 0.000 1.120 103 F CA -1.297 56.770 58.000 0.112 0.000 1.033 103 F CB 2.250 41.275 39.000 0.041 0.000 1.126 103 F HN 0.048 nan 8.300 nan 0.000 0.462 104 V N 3.423 123.484 119.914 0.244 0.000 2.876 104 V HA 0.441 4.604 4.120 0.072 0.000 0.312 104 V C -0.597 175.570 176.094 0.122 0.000 1.085 104 V CA -1.038 61.344 62.300 0.137 0.000 0.945 104 V CB 2.439 34.315 31.823 0.087 0.000 1.017 104 V HN 0.686 nan 8.190 nan 0.000 0.428 105 R N 2.681 123.250 120.500 0.115 0.000 2.215 105 R HA 0.551 4.934 4.340 0.072 0.000 0.336 105 R C -0.725 175.706 176.300 0.218 0.000 0.996 105 R CA -0.545 55.659 56.100 0.174 0.000 0.847 105 R CB 0.927 31.279 30.300 0.086 0.000 1.127 105 R HN 0.679 nan 8.270 nan 0.000 0.465 106 I N 2.691 123.419 120.570 0.263 0.000 2.882 106 I HA -0.001 4.212 4.170 0.072 0.000 0.286 106 I C -0.031 176.191 176.117 0.173 0.000 1.139 106 I CA 0.371 61.748 61.300 0.128 0.000 1.379 106 I CB 1.050 39.047 38.000 -0.006 0.000 1.410 106 I HN 0.572 nan 8.210 nan 0.000 0.594 107 Q N 6.112 125.983 119.800 0.118 0.000 2.215 107 Q HA 0.454 4.837 4.340 0.072 0.000 0.256 107 Q C -2.291 173.767 176.000 0.098 0.000 0.972 107 Q CA -2.015 53.869 55.803 0.134 0.000 0.889 107 Q CB 0.634 29.438 28.738 0.109 0.000 1.281 107 Q HN 0.352 nan 8.270 nan 0.000 0.456 108 P HA 0.037 nan 4.420 nan 0.000 0.266 108 P C 0.575 177.883 177.300 0.014 0.000 1.195 108 P CA 1.138 64.264 63.100 0.044 0.000 0.768 108 P CB 0.374 32.084 31.700 0.016 0.000 0.838 109 G N 1.040 109.827 108.800 -0.022 0.000 2.268 109 G HA2 -0.231 3.771 3.960 0.072 0.000 0.240 109 G HA3 -0.231 3.771 3.960 0.072 0.000 0.240 109 G C 0.178 175.062 174.900 -0.026 0.000 1.010 109 G CA -0.300 44.776 45.100 -0.040 0.000 0.618 109 G HN 0.575 nan 8.290 nan 0.000 0.516 110 Q N 1.085 120.890 119.800 0.007 0.000 2.312 110 Q HA 0.537 4.920 4.340 0.072 0.000 0.236 110 Q C 0.594 176.604 176.000 0.017 0.000 0.965 110 Q CA 0.580 56.398 55.803 0.026 0.000 0.894 110 Q CB 0.998 29.766 28.738 0.050 0.000 1.225 110 Q HN 0.554 nan 8.270 nan 0.000 0.478 111 T N -1.513 113.050 114.554 0.014 0.000 2.950 111 T HA 0.807 5.200 4.350 0.072 0.000 0.288 111 T C -0.582 174.164 174.700 0.076 0.000 1.035 111 T CA -0.750 61.297 62.100 -0.089 0.000 1.028 111 T CB 0.878 69.658 68.868 -0.146 0.000 1.109 111 T HN 0.545 nan 8.240 nan 0.000 0.514 112 F N -2.251 117.613 119.950 -0.143 0.000 2.741 112 F HA 0.730 5.298 4.527 0.069 0.000 0.311 112 F C -1.034 174.602 175.800 -0.273 0.000 1.149 112 F CA -1.301 56.601 58.000 -0.164 0.000 0.930 112 F CB 0.861 39.770 39.000 -0.152 0.000 1.312 112 F HN 0.576 nan 8.300 nan 0.000 0.450 113 S N 1.014 116.588 115.700 -0.209 0.000 2.541 113 S HA 0.743 5.256 4.470 0.072 0.000 0.283 113 S C -0.800 173.573 174.600 -0.379 0.000 1.196 113 S CA -0.713 57.200 58.200 -0.477 0.000 1.062 113 S CB 1.736 64.493 63.200 -0.738 0.000 1.009 113 S HN 0.554 nan 8.310 nan 0.000 0.502 114 V N 3.479 123.161 119.914 -0.387 0.000 2.495 114 V HA 0.418 4.581 4.120 0.072 0.000 0.298 114 V C -0.679 175.294 176.094 -0.201 0.000 1.031 114 V CA -0.735 61.430 62.300 -0.225 0.000 0.871 114 V CB 1.562 33.030 31.823 -0.592 0.000 0.988 114 V HN 0.706 nan 8.190 nan 0.000 0.432 115 L N 5.594 126.914 121.223 0.162 0.000 2.297 115 L HA 0.745 5.128 4.340 0.072 0.000 0.277 115 L C 0.595 177.535 176.870 0.118 0.000 1.040 115 L CA -0.110 54.825 54.840 0.158 0.000 0.867 115 L CB 0.633 42.853 42.059 0.267 0.000 1.244 115 L HN 0.743 nan 8.230 nan 0.000 0.433 116 A N 4.365 127.226 122.820 0.068 0.000 2.520 116 A HA 0.461 4.824 4.320 0.072 0.000 0.245 116 A C -0.175 177.456 177.584 0.078 0.000 1.072 116 A CA -0.029 52.089 52.037 0.135 0.000 0.761 116 A CB -0.293 18.834 19.000 0.212 0.000 1.004 116 A HN 0.803 nan 8.150 nan 0.000 0.499 117 C N 1.220 120.455 119.300 -0.108 0.000 2.797 117 C HA 0.759 5.262 4.460 0.072 0.000 0.306 117 C C -1.087 173.609 174.990 -0.489 0.000 1.207 117 C CA -0.604 58.338 59.018 -0.128 0.000 1.507 117 C CB 0.937 28.654 27.740 -0.037 0.000 2.028 117 C HN 0.802 nan 8.230 nan 0.000 0.475 118 Y N 1.327 121.684 120.300 0.093 0.000 2.421 118 Y HA 0.376 4.970 4.550 0.073 0.000 0.339 118 Y C 0.645 176.578 175.900 0.055 0.000 0.996 118 Y CA -0.604 57.544 58.100 0.079 0.000 1.046 118 Y CB 1.052 39.560 38.460 0.080 0.000 1.226 118 Y HN 0.799 nan 8.280 nan 0.000 0.445 119 N N 1.892 120.679 118.700 0.145 0.000 2.721 119 N HA -0.220 4.563 4.740 0.072 0.000 0.249 119 N C 1.036 176.583 175.510 0.061 0.000 1.072 119 N CA 1.490 54.595 53.050 0.091 0.000 0.710 119 N CB -1.035 37.515 38.487 0.105 0.000 0.993 119 N HN 1.271 nan 8.380 nan 0.000 0.547 120 G N -1.093 107.731 108.800 0.039 0.000 2.168 120 G HA2 -0.324 3.679 3.960 0.072 0.000 0.263 120 G HA3 -0.324 3.679 3.960 0.072 0.000 0.263 120 G C -0.029 174.904 174.900 0.056 0.000 0.977 120 G CA 0.784 45.903 45.100 0.031 0.000 0.659 120 G HN 0.926 nan 8.290 nan 0.000 0.533 121 S N 0.969 116.719 115.700 0.083 0.000 2.474 121 S HA 0.664 5.177 4.470 0.072 0.000 0.321 121 S C -2.418 172.254 174.600 0.120 0.000 1.080 121 S CA -1.367 56.891 58.200 0.097 0.000 1.106 121 S CB 1.653 64.916 63.200 0.105 0.000 0.984 121 S HN 0.071 nan 8.310 nan 0.000 0.464 122 P HA 0.124 nan 4.420 nan 0.000 0.267 122 P C 0.118 177.505 177.300 0.144 0.000 1.205 122 P CA -0.009 63.160 63.100 0.114 0.000 0.765 122 P CB 0.922 32.678 31.700 0.093 0.000 0.828 123 S N 1.803 117.616 115.700 0.189 0.000 2.554 123 S HA 0.470 4.982 4.470 0.072 0.000 0.227 123 S C 0.730 175.428 174.600 0.163 0.000 1.050 123 S CA 0.241 58.559 58.200 0.197 0.000 0.927 123 S CB 0.137 63.517 63.200 0.299 0.000 0.859 123 S HN 0.568 nan 8.310 nan 0.000 0.494 124 G N 0.168 109.068 108.800 0.166 0.000 2.601 124 G HA2 0.537 4.540 3.960 0.072 0.000 0.291 124 G HA3 0.537 4.540 3.960 0.072 0.000 0.291 124 G C -2.209 172.768 174.900 0.129 0.000 1.456 124 G CA -0.259 44.932 45.100 0.151 0.000 0.804 124 G HN 0.660 nan 8.290 nan 0.000 0.499 125 V N 0.956 120.939 119.914 0.115 0.000 2.760 125 V HA 0.925 5.088 4.120 0.072 0.000 0.309 125 V C -1.500 174.618 176.094 0.040 0.000 1.077 125 V CA -0.786 61.523 62.300 0.015 0.000 0.910 125 V CB 1.483 33.346 31.823 0.067 0.000 1.008 125 V HN 1.405 nan 8.190 nan 0.000 0.424 126 Y N 2.615 122.862 120.300 -0.088 0.000 2.638 126 Y HA 0.792 5.385 4.550 0.071 0.000 0.335 126 Y C -0.875 174.890 175.900 -0.225 0.000 1.155 126 Y CA -1.288 56.719 58.100 -0.155 0.000 1.046 126 Y CB 1.452 39.804 38.460 -0.180 0.000 1.303 126 Y HN 0.579 nan 8.280 nan 0.000 0.460 127 Q N 0.890 120.635 119.800 -0.093 0.000 2.230 127 Q HA 0.693 5.076 4.340 0.072 0.000 0.253 127 Q C -1.545 174.290 176.000 -0.275 0.000 0.919 127 Q CA -0.091 55.552 55.803 -0.267 0.000 0.908 127 Q CB 1.472 30.038 28.738 -0.286 0.000 1.245 127 Q HN 0.880 nan 8.270 nan 0.000 0.437 128 C N 2.187 121.175 119.300 -0.520 0.000 2.802 128 C HA 0.973 5.476 4.460 0.072 0.000 0.307 128 C C -0.733 173.825 174.990 -0.720 0.000 1.222 128 C CA -0.577 58.085 59.018 -0.594 0.000 1.580 128 C CB 1.649 28.908 27.740 -0.801 0.000 2.119 128 C HN 0.921 nan 8.230 nan 0.000 0.479 129 A N 2.261 124.779 122.820 -0.502 0.000 2.337 129 A HA 0.766 5.129 4.320 0.072 0.000 0.329 129 A C -0.514 176.904 177.584 -0.278 0.000 1.146 129 A CA -0.432 51.382 52.037 -0.371 0.000 0.800 129 A CB 0.852 19.692 19.000 -0.266 0.000 1.220 129 A HN 0.894 nan 8.150 nan 0.000 0.472 130 M N 3.359 122.881 119.600 -0.130 0.000 2.194 130 M HA 0.270 4.793 4.480 0.072 0.000 0.347 130 M C 0.267 176.535 176.300 -0.052 0.000 1.439 130 M CA -0.203 55.088 55.300 -0.015 0.000 1.131 130 M CB -0.127 32.499 32.600 0.042 0.000 1.733 130 M HN 0.620 nan 8.290 nan 0.000 0.467 131 R N 5.587 126.059 120.500 -0.046 0.000 2.679 131 R HA 0.249 4.632 4.340 0.072 0.000 0.269 131 R C -1.792 174.440 176.300 -0.113 0.000 1.076 131 R CA -1.933 54.124 56.100 -0.072 0.000 1.160 131 R CB -0.850 29.422 30.300 -0.047 0.000 1.054 131 R HN 0.453 nan 8.270 nan 0.000 0.507 132 P HA -0.135 nan 4.420 nan 0.000 0.218 132 P C 0.564 177.654 177.300 -0.349 0.000 1.148 132 P CA 1.351 64.337 63.100 -0.189 0.000 0.822 132 P CB 0.129 31.766 31.700 -0.105 0.000 0.784 133 N N -1.611 116.977 118.700 -0.188 0.000 2.370 133 N HA -0.118 4.665 4.740 0.072 0.000 0.198 133 N C -0.009 175.541 175.510 0.067 0.000 1.156 133 N CA 0.056 53.051 53.050 -0.092 0.000 0.839 133 N CB -1.319 37.203 38.487 0.059 0.000 0.989 133 N HN 0.243 nan 8.380 nan 0.000 0.468 134 H N -1.898 117.296 119.070 0.208 0.000 3.022 134 H HA -0.147 4.444 4.556 0.058 0.000 0.258 134 H C -0.272 175.295 175.328 0.398 0.000 1.212 134 H CA 1.290 57.521 56.048 0.306 0.000 1.126 134 H CB -2.578 27.399 29.762 0.358 0.000 1.267 134 H HN 0.659 nan 8.280 nan 0.000 0.345 135 T N -1.227 113.522 114.554 0.325 0.000 2.927 135 T HA 0.778 5.171 4.350 0.072 0.000 0.286 135 T C 0.693 175.481 174.700 0.147 0.000 1.040 135 T CA -0.615 61.634 62.100 0.248 0.000 1.010 135 T CB 3.040 71.990 68.868 0.137 0.000 1.177 135 T HN 0.378 nan 8.240 nan 0.000 0.546 136 I N -2.071 118.588 120.570 0.149 0.000 2.730 136 I HA 0.597 4.810 4.170 0.072 0.000 0.298 136 I C -0.824 175.359 176.117 0.110 0.000 1.089 136 I CA -1.414 59.923 61.300 0.062 0.000 1.041 136 I CB 2.391 40.386 38.000 -0.009 0.000 1.235 136 I HN 0.513 nan 8.210 nan 0.000 0.423 137 K N 4.340 124.752 120.400 0.020 0.000 2.180 137 K HA 0.418 4.781 4.320 0.072 0.000 0.250 137 K C 0.291 176.917 176.600 0.042 0.000 1.135 137 K CA -0.283 56.019 56.287 0.025 0.000 1.037 137 K CB 0.987 33.448 32.500 -0.065 0.000 1.624 137 K HN 0.887 nan 8.250 nan 0.000 0.382 138 G N 0.184 109.161 108.800 0.294 0.000 2.531 138 G HA2 0.202 4.204 3.960 0.072 0.000 0.281 138 G HA3 0.202 4.204 3.960 0.072 0.000 0.281 138 G C -0.842 173.903 174.900 -0.259 0.000 1.382 138 G CA -0.465 44.602 45.100 -0.055 0.000 1.045 138 G HN 0.298 nan 8.290 nan 0.000 0.533 139 S N -0.633 114.610 115.700 -0.763 0.000 2.746 139 S HA 0.676 5.189 4.470 0.072 0.000 0.273 139 S C -1.507 172.753 174.600 -0.567 0.000 1.172 139 S CA -0.687 57.208 58.200 -0.509 0.000 1.116 139 S CB -0.279 62.559 63.200 -0.603 0.000 1.057 139 S HN 0.330 nan 8.310 nan 0.000 0.483 140 F N 3.724 123.613 119.950 -0.103 0.000 2.578 140 F HA 0.604 5.173 4.527 0.069 0.000 0.311 140 F C -0.222 175.677 175.800 0.165 0.000 1.094 140 F CA -0.910 57.067 58.000 -0.038 0.000 0.923 140 F CB 1.732 40.486 39.000 -0.409 0.000 1.230 140 F HN 0.269 nan 8.300 nan 0.000 0.450 141 L N 1.180 122.724 121.223 0.534 0.000 2.256 141 L HA 0.457 4.840 4.340 0.072 0.000 0.261 141 L C -0.095 177.039 176.870 0.441 0.000 1.022 141 L CA -1.296 53.778 54.840 0.389 0.000 0.828 141 L CB 1.342 43.530 42.059 0.215 0.000 1.374 141 L HN 0.567 nan 8.230 nan 0.000 0.436 142 N N 0.566 119.442 118.700 0.293 0.000 2.356 142 N HA -0.010 4.773 4.740 0.072 0.000 0.252 142 N C 0.722 176.435 175.510 0.339 0.000 1.241 142 N CA 1.607 54.808 53.050 0.251 0.000 0.861 142 N CB 0.994 39.579 38.487 0.163 0.000 1.075 142 N HN 0.814 nan 8.380 nan 0.000 0.461 143 G N 1.476 110.434 108.800 0.264 0.000 2.194 143 G HA2 -0.292 3.711 3.960 0.072 0.000 0.236 143 G HA3 -0.292 3.711 3.960 0.072 0.000 0.236 143 G C 0.779 175.728 174.900 0.082 0.000 0.987 143 G CA 0.622 45.873 45.100 0.252 0.000 0.635 143 G HN 0.819 nan 8.290 nan 0.000 0.520 144 S N -0.931 114.786 115.700 0.028 0.000 2.558 144 S HA 0.265 4.778 4.470 0.072 0.000 0.217 144 S C 1.299 175.845 174.600 -0.091 0.000 0.975 144 S CA 0.559 58.614 58.200 -0.242 0.000 0.912 144 S CB -0.191 62.999 63.200 -0.016 0.000 0.776 144 S HN 0.837 nan 8.310 nan 0.000 0.526 145 C N 2.523 121.798 119.300 -0.041 0.000 2.563 145 C HA 0.489 4.992 4.460 0.072 0.000 0.411 145 C C 1.942 176.803 174.990 -0.215 0.000 1.386 145 C CA 0.879 59.804 59.018 -0.156 0.000 1.703 145 C CB -0.750 26.915 27.740 -0.124 0.000 2.596 145 C HN 0.946 nan 8.230 nan 0.000 0.605 146 G N 3.049 111.673 108.800 -0.293 0.000 2.195 146 G HA2 -0.217 3.785 3.960 0.072 0.000 0.246 146 G HA3 -0.217 3.785 3.960 0.072 0.000 0.246 146 G C 0.272 175.094 174.900 -0.129 0.000 0.984 146 G CA 0.248 45.196 45.100 -0.254 0.000 0.633 146 G HN 0.778 nan 8.290 nan 0.000 0.525 147 S N 0.080 115.748 115.700 -0.053 0.000 2.568 147 S HA 0.503 5.016 4.470 0.072 0.000 0.282 147 S C 0.681 175.373 174.600 0.154 0.000 1.338 147 S CA 0.250 58.491 58.200 0.068 0.000 1.045 147 S CB 1.678 64.981 63.200 0.172 0.000 0.873 147 S HN 1.598 nan 8.310 nan 0.000 0.516 148 V N 0.399 120.442 119.914 0.216 0.000 2.919 148 V HA 1.030 5.192 4.120 0.072 0.000 0.316 148 V C 0.292 176.689 176.094 0.505 0.000 1.077 148 V CA -0.826 61.658 62.300 0.306 0.000 0.977 148 V CB 1.515 33.478 31.823 0.233 0.000 1.039 148 V HN 0.832 nan 8.190 nan 0.000 0.441 149 G N 1.775 110.882 108.800 0.512 0.000 2.448 149 G HA2 0.863 4.866 3.960 0.072 0.000 0.324 149 G HA3 0.863 4.866 3.960 0.072 0.000 0.324 149 G C -1.254 173.884 174.900 0.396 0.000 1.203 149 G CA -0.635 44.728 45.100 0.438 0.000 0.954 149 G HN 1.580 nan 8.290 nan 0.000 0.480 150 F N -0.841 119.184 119.950 0.125 0.000 2.773 150 F HA 0.635 5.204 4.527 0.070 0.000 0.314 150 F C -1.168 174.631 175.800 -0.002 0.000 1.160 150 F CA -1.537 56.437 58.000 -0.043 0.000 0.920 150 F CB 1.343 40.206 39.000 -0.228 0.000 1.323 150 F HN 0.364 nan 8.300 nan 0.000 0.457 151 N N 0.685 119.338 118.700 -0.077 0.000 2.312 151 N HA 0.698 5.481 4.740 0.072 0.000 0.296 151 N C -1.736 173.418 175.510 -0.593 0.000 1.193 151 N CA -0.552 52.267 53.050 -0.385 0.000 0.773 151 N CB 2.955 41.313 38.487 -0.216 0.000 1.435 151 N HN 0.643 nan 8.380 nan 0.000 0.484 152 I N 0.590 120.346 120.570 -1.357 0.000 2.499 152 I HA 0.272 4.485 4.170 0.072 0.000 0.288 152 I C -0.997 174.727 176.117 -0.654 0.000 1.048 152 I CA -0.569 60.261 61.300 -0.783 0.000 1.062 152 I CB 2.171 39.851 38.000 -0.533 0.000 1.238 152 I HN 0.137 nan 8.210 nan 0.000 0.426 153 D N 6.487 126.653 120.400 -0.390 0.000 2.505 153 D HA 0.369 5.052 4.640 0.072 0.000 0.250 153 D C -0.184 175.891 176.300 -0.375 0.000 1.164 153 D CA 0.090 53.812 54.000 -0.463 0.000 0.870 153 D CB 1.566 42.074 40.800 -0.487 0.000 1.160 153 D HN 0.556 nan 8.370 nan 0.000 0.549 154 Y N 1.276 121.588 120.300 0.021 0.000 2.852 154 Y HA -0.368 4.225 4.550 0.072 0.000 0.469 154 Y C 0.841 176.743 175.900 0.002 0.000 1.171 154 Y CA 0.593 58.706 58.100 0.021 0.000 2.627 154 Y CB -0.725 37.742 38.460 0.011 0.000 1.196 154 Y HN 0.400 nan 8.280 nan 0.000 0.624 155 D N -0.428 120.083 120.400 0.185 0.000 2.620 155 D HA 0.217 4.900 4.640 0.072 0.000 0.260 155 D C -1.081 175.239 176.300 0.033 0.000 1.367 155 D CA 0.313 54.358 54.000 0.075 0.000 0.805 155 D CB 0.598 41.441 40.800 0.072 0.000 1.096 155 D HN 0.231 nan 8.370 nan 0.000 0.488 156 C N 1.653 120.964 119.300 0.018 0.000 2.303 156 C HA 0.486 4.989 4.460 0.072 0.000 0.326 156 C C 0.186 175.115 174.990 -0.102 0.000 1.285 156 C CA -0.242 58.766 59.018 -0.016 0.000 1.675 156 C CB 0.185 27.930 27.740 0.009 0.000 2.289 156 C HN -0.034 nan 8.230 nan 0.000 0.512 157 V N 6.970 126.813 119.914 -0.118 0.000 2.385 157 V HA 0.283 4.446 4.120 0.072 0.000 0.269 157 V C 0.521 176.443 176.094 -0.287 0.000 1.043 157 V CA 0.246 62.365 62.300 -0.301 0.000 0.906 157 V CB 1.349 32.839 31.823 -0.555 0.000 0.995 157 V HN 0.965 nan 8.190 nan 0.000 0.467 158 S N 6.020 121.577 115.700 -0.238 0.000 2.415 158 S HA 0.513 5.026 4.470 0.072 0.000 0.313 158 S C -0.311 174.249 174.600 -0.067 0.000 1.067 158 S CA -0.345 57.806 58.200 -0.083 0.000 1.099 158 S CB -0.192 62.970 63.200 -0.063 0.000 0.991 158 S HN 0.449 nan 8.310 nan 0.000 0.491 159 F N 1.881 121.953 119.950 0.204 0.000 2.495 159 F HA 0.189 4.756 4.527 0.068 0.000 0.365 159 F C 1.582 177.404 175.800 0.036 0.000 1.090 159 F CA -0.686 57.392 58.000 0.131 0.000 1.235 159 F CB 0.425 39.470 39.000 0.075 0.000 1.119 159 F HN 0.697 nan 8.300 nan 0.000 0.562 160 C N 1.431 120.806 119.300 0.126 0.000 3.882 160 C HA 0.423 4.926 4.460 0.072 0.000 0.340 160 C C -0.515 174.489 174.990 0.023 0.000 1.563 160 C CA -0.752 58.276 59.018 0.017 0.000 1.870 160 C CB -1.190 26.489 27.740 -0.102 0.000 2.795 160 C HN 0.721 nan 8.230 nan 0.000 0.692 161 Y N 1.159 121.354 120.300 -0.175 0.000 2.513 161 Y HA 0.700 5.289 4.550 0.065 0.000 0.340 161 Y C -1.112 174.775 175.900 -0.022 0.000 1.055 161 Y CA -1.069 56.962 58.100 -0.114 0.000 1.020 161 Y CB 1.608 39.832 38.460 -0.393 0.000 1.301 161 Y HN 0.268 nan 8.280 nan 0.000 0.453 162 M N 5.572 124.814 119.600 -0.597 0.000 2.327 162 M HA 0.353 4.876 4.480 0.072 0.000 0.298 162 M C -1.911 173.970 176.300 -0.699 0.000 1.065 162 M CA -0.762 54.271 55.300 -0.445 0.000 0.916 162 M CB 1.093 33.506 32.600 -0.313 0.000 1.630 162 M HN 0.925 nan 8.290 nan 0.000 0.442 163 H N 3.065 121.832 119.070 -0.506 0.000 2.722 163 H HA 0.304 4.902 4.556 0.070 0.000 0.328 163 H C -0.301 174.853 175.328 -0.291 0.000 1.067 163 H CA 1.007 56.822 56.048 -0.389 0.000 1.447 163 H CB 0.559 30.062 29.762 -0.431 0.000 1.469 163 H HN 0.739 nan 8.280 nan 0.000 0.544 164 H N 4.085 122.664 119.070 -0.818 0.000 3.266 164 H HA 0.160 4.760 4.556 0.073 0.000 0.246 164 H C 0.082 175.207 175.328 -0.338 0.000 0.998 164 H CA 0.508 56.327 56.048 -0.381 0.000 1.152 164 H CB 0.903 30.605 29.762 -0.100 0.000 1.466 164 H HN 0.615 nan 8.280 nan 0.000 0.481 165 M N -0.346 119.076 119.600 -0.297 0.000 2.732 165 M HA 0.407 4.930 4.480 0.072 0.000 0.272 165 M C -1.978 174.439 176.300 0.196 0.000 1.203 165 M CA -0.801 54.481 55.300 -0.030 0.000 0.841 165 M CB 3.492 36.125 32.600 0.054 0.000 1.685 165 M HN -0.119 nan 8.290 nan 0.000 0.492 166 E N 1.443 121.761 120.200 0.196 0.000 2.199 166 E HA 0.714 5.107 4.350 0.072 0.000 0.269 166 E C -1.821 174.795 176.600 0.026 0.000 0.899 166 E CA -0.734 55.789 56.400 0.205 0.000 0.772 166 E CB 2.056 31.923 29.700 0.278 0.000 1.155 166 E HN 0.719 nan 8.360 nan 0.000 0.408 167 L N 4.952 126.134 121.223 -0.068 0.000 2.431 167 L HA 0.344 4.727 4.340 0.072 0.000 0.260 167 L C -1.603 175.236 176.870 -0.053 0.000 1.098 167 L CA -1.934 52.853 54.840 -0.089 0.000 0.800 167 L CB 0.630 42.591 42.059 -0.164 0.000 1.210 167 L HN 0.563 nan 8.230 nan 0.000 0.465 168 P HA -0.169 nan 4.420 nan 0.000 0.217 168 P C 1.088 178.376 177.300 -0.020 0.000 1.148 168 P CA 1.334 64.427 63.100 -0.013 0.000 0.834 168 P CB -0.058 31.642 31.700 0.000 0.000 0.783 169 T N -5.452 109.082 114.554 -0.033 0.000 3.194 169 T HA 0.317 4.710 4.350 0.072 0.000 0.251 169 T C 1.492 176.154 174.700 -0.062 0.000 1.132 169 T CA 0.423 62.501 62.100 -0.036 0.000 1.028 169 T CB -0.861 67.990 68.868 -0.029 0.000 0.976 169 T HN 0.267 nan 8.240 nan 0.000 0.535 170 G N 0.790 109.538 108.800 -0.086 0.000 2.176 170 G HA2 -0.250 3.753 3.960 0.072 0.000 0.253 170 G HA3 -0.250 3.753 3.960 0.072 0.000 0.253 170 G C 0.191 174.899 174.900 -0.320 0.000 0.979 170 G CA 0.143 45.168 45.100 -0.125 0.000 0.641 170 G HN 1.329 nan 8.290 nan 0.000 0.530 171 V N -2.561 117.167 119.914 -0.310 0.000 3.262 171 V HA 0.913 5.076 4.120 0.072 0.000 0.313 171 V C 0.298 176.078 176.094 -0.524 0.000 1.070 171 V CA -1.072 60.994 62.300 -0.389 0.000 1.049 171 V CB 1.268 33.009 31.823 -0.136 0.000 1.157 171 V HN 0.348 nan 8.190 nan 0.000 0.454 172 H N 0.055 119.226 119.070 0.168 0.000 2.679 172 H HA 0.897 5.495 4.556 0.070 0.000 0.367 172 H C -0.122 175.379 175.328 0.288 0.000 1.162 172 H CA 0.114 56.342 56.048 0.300 0.000 1.181 172 H CB 1.922 31.971 29.762 0.479 0.000 1.693 172 H HN 1.167 nan 8.280 nan 0.000 0.538 173 A N 1.186 124.282 122.820 0.459 0.000 2.475 173 A HA 0.835 5.198 4.320 0.072 0.000 0.301 173 A C -0.358 177.535 177.584 0.515 0.000 1.059 173 A CA 0.009 52.302 52.037 0.427 0.000 0.710 173 A CB 1.658 20.681 19.000 0.039 0.000 1.288 173 A HN 0.886 nan 8.150 nan 0.000 0.408 174 G N -0.654 108.423 108.800 0.462 0.000 2.650 174 G HA2 0.775 4.778 3.960 0.072 0.000 0.310 174 G HA3 0.775 4.778 3.960 0.072 0.000 0.310 174 G C -0.454 174.115 174.900 -0.553 0.000 1.270 174 G CA 0.385 45.343 45.100 -0.236 0.000 0.810 174 G HN 1.626 nan 8.290 nan 0.000 0.493 175 T N -1.864 112.219 114.554 -0.785 0.000 2.888 175 T HA 0.674 5.067 4.350 0.072 0.000 0.288 175 T C -0.545 173.897 174.700 -0.430 0.000 1.063 175 T CA -0.063 61.598 62.100 -0.731 0.000 1.010 175 T CB 1.947 70.262 68.868 -0.922 0.000 1.214 175 T HN 0.765 nan 8.240 nan 0.000 0.533 176 D N 0.179 120.255 120.400 -0.540 0.000 2.478 176 D HA 0.199 4.882 4.640 0.072 0.000 0.269 176 D C 0.932 177.005 176.300 -0.379 0.000 1.232 176 D CA -1.054 52.747 54.000 -0.332 0.000 1.059 176 D CB 0.132 40.723 40.800 -0.348 0.000 1.104 176 D HN 0.293 nan 8.370 nan 0.000 0.566 177 L N -0.405 120.539 121.223 -0.466 0.000 2.627 177 L HA 0.112 4.495 4.340 0.072 0.000 0.232 177 L C 0.910 177.413 176.870 -0.611 0.000 1.150 177 L CA 0.831 55.184 54.840 -0.813 0.000 0.917 177 L CB -1.125 39.897 42.059 -1.729 0.000 1.104 177 L HN 0.508 nan 8.230 nan 0.000 0.445 178 E N -0.750 119.265 120.200 -0.308 0.000 2.498 178 E HA 0.176 4.569 4.350 0.072 0.000 0.203 178 E C 1.256 177.767 176.600 -0.148 0.000 1.013 178 E CA 0.397 56.720 56.400 -0.129 0.000 0.927 178 E CB 0.595 30.258 29.700 -0.061 0.000 1.012 178 E HN 0.440 nan 8.360 nan 0.000 0.482 179 G N 2.464 111.124 108.800 -0.234 0.000 2.162 179 G HA2 -0.312 3.691 3.960 0.072 0.000 0.260 179 G HA3 -0.312 3.691 3.960 0.072 0.000 0.260 179 G C 0.081 174.810 174.900 -0.285 0.000 0.976 179 G CA 0.196 45.148 45.100 -0.247 0.000 0.655 179 G HN 0.132 nan 8.290 nan 0.000 0.533 180 K N -0.017 120.210 120.400 -0.289 0.000 2.227 180 K HA 0.501 4.864 4.320 0.072 0.000 0.280 180 K C 0.083 176.472 176.600 -0.353 0.000 1.041 180 K CA -0.744 55.398 56.287 -0.241 0.000 0.905 180 K CB 0.783 33.163 32.500 -0.200 0.000 1.068 180 K HN 0.086 nan 8.250 nan 0.000 0.470 181 F N 2.022 121.803 119.950 -0.282 0.000 2.553 181 F HA -0.024 4.544 4.527 0.067 0.000 0.356 181 F C 0.481 176.152 175.800 -0.216 0.000 1.142 181 F CA 0.364 58.231 58.000 -0.222 0.000 1.322 181 F CB 0.297 39.243 39.000 -0.090 0.000 1.126 181 F HN 0.380 nan 8.300 nan 0.000 0.599 182 Y N 2.014 122.458 120.300 0.241 0.000 2.336 182 Y HA 0.472 5.050 4.550 0.047 0.000 0.335 182 Y C 0.762 176.827 175.900 0.275 0.000 1.046 182 Y CA 0.134 58.366 58.100 0.220 0.000 1.198 182 Y CB 0.691 39.349 38.460 0.329 0.000 1.182 182 Y HN 0.831 nan 8.280 nan 0.000 0.502 183 G N 4.272 113.058 108.800 -0.024 0.000 2.757 183 G HA2 -0.161 3.842 3.960 0.072 0.000 0.638 183 G HA3 -0.161 3.842 3.960 0.072 0.000 0.638 183 G C -2.502 172.139 174.900 -0.432 0.000 1.344 183 G CA -0.800 44.114 45.100 -0.311 0.000 0.855 183 G HN 0.526 nan 8.290 nan 0.000 0.537 184 P HA 0.360 nan 4.420 nan 0.000 0.244 184 P C -0.211 176.718 177.300 -0.618 0.000 1.632 184 P CA -0.118 62.647 63.100 -0.559 0.000 0.944 184 P CB -0.343 31.093 31.700 -0.441 0.000 1.569 185 F N 0.921 120.736 119.950 -0.225 0.000 2.370 185 F HA 0.382 4.951 4.527 0.070 0.000 0.324 185 F C 1.160 176.435 175.800 -0.875 0.000 1.116 185 F CA -1.069 56.661 58.000 -0.450 0.000 1.123 185 F CB 0.791 39.558 39.000 -0.389 0.000 1.238 185 F HN -0.206 nan 8.300 nan 0.000 0.536 186 V N -1.611 117.972 119.914 -0.550 0.000 2.962 186 V HA 0.509 4.672 4.120 0.072 0.000 0.313 186 V C -1.080 174.803 176.094 -0.352 0.000 1.099 186 V CA -1.186 60.802 62.300 -0.519 0.000 0.971 186 V CB 1.926 33.640 31.823 -0.183 0.000 1.028 186 V HN 0.701 nan 8.190 nan 0.000 0.430 187 D N 2.647 122.993 120.400 -0.090 0.000 2.713 187 D HA 0.394 5.077 4.640 0.072 0.000 0.229 187 D C 0.179 176.588 176.300 0.183 0.000 1.136 187 D CA -0.145 53.947 54.000 0.154 0.000 1.010 187 D CB -0.182 40.840 40.800 0.370 0.000 1.084 187 D HN 0.946 nan 8.370 nan 0.000 0.495 188 R N -1.086 119.454 120.500 0.066 0.000 2.741 188 R HA 0.274 4.657 4.340 0.072 0.000 0.276 188 R C -1.292 175.011 176.300 0.005 0.000 1.028 188 R CA -0.971 55.160 56.100 0.052 0.000 0.865 188 R CB 0.582 30.922 30.300 0.067 0.000 1.268 188 R HN -0.144 nan 8.270 nan 0.000 0.475 189 Q N 1.702 121.500 119.800 -0.003 0.000 2.323 189 Q HA 0.249 4.631 4.340 0.072 0.000 0.257 189 Q C -0.487 175.511 176.000 -0.003 0.000 1.022 189 Q CA 0.480 56.279 55.803 -0.007 0.000 0.919 189 Q CB 1.607 30.339 28.738 -0.010 0.000 1.220 189 Q HN 0.802 nan 8.270 nan 0.000 0.427 190 T N -2.222 112.333 114.554 0.001 0.000 2.681 190 T HA 0.593 4.986 4.350 0.072 0.000 0.296 190 T C 0.095 174.802 174.700 0.012 0.000 1.157 190 T CA -0.267 61.836 62.100 0.004 0.000 1.025 190 T CB 0.988 69.858 68.868 0.004 0.000 1.441 190 T HN 0.287 nan 8.240 nan 0.000 0.504 191 A N 0.449 123.278 122.820 0.015 0.000 2.302 191 A HA 0.272 4.635 4.320 0.072 0.000 0.219 191 A C 1.071 178.678 177.584 0.039 0.000 1.243 191 A CA -0.243 51.807 52.037 0.021 0.000 0.856 191 A CB -1.137 17.873 19.000 0.016 0.000 0.893 191 A HN 0.817 nan 8.150 nan 0.000 0.491 192 Q N -0.351 119.481 119.800 0.053 0.000 2.333 192 Q HA 0.428 4.811 4.340 0.072 0.000 0.299 192 Q C -0.175 175.900 176.000 0.125 0.000 1.067 192 Q CA 0.574 56.442 55.803 0.108 0.000 0.943 192 Q CB 0.366 29.201 28.738 0.162 0.000 1.233 192 Q HN 0.428 nan 8.270 nan 0.000 0.401 193 A N 1.618 124.546 122.820 0.179 0.000 2.539 193 A HA 0.720 5.083 4.320 0.072 0.000 0.296 193 A C -0.948 176.802 177.584 0.277 0.000 1.073 193 A CA -0.491 51.638 52.037 0.154 0.000 0.700 193 A CB 1.537 20.590 19.000 0.088 0.000 1.296 193 A HN 1.030 nan 8.150 nan 0.000 0.405 194 A N 0.665 123.609 122.820 0.207 0.000 2.546 194 A HA 0.507 4.870 4.320 0.072 0.000 0.243 194 A C 0.969 178.676 177.584 0.205 0.000 1.063 194 A CA 0.644 52.846 52.037 0.275 0.000 0.757 194 A CB -0.402 18.673 19.000 0.126 0.000 0.991 194 A HN 1.994 nan 8.150 nan 0.000 0.503 195 G N 0.993 109.922 108.800 0.215 0.000 2.588 195 G HA2 0.458 4.461 3.960 0.072 0.000 0.278 195 G HA3 0.458 4.461 3.960 0.072 0.000 0.278 195 G C 0.514 175.465 174.900 0.085 0.000 1.307 195 G CA 0.246 45.417 45.100 0.118 0.000 1.016 195 G HN 1.292 nan 8.290 nan 0.000 0.503 196 T N -1.442 113.145 114.554 0.055 0.000 2.940 196 T HA 0.305 4.698 4.350 0.072 0.000 0.309 196 T C -0.292 174.425 174.700 0.027 0.000 1.056 196 T CA -0.231 61.891 62.100 0.036 0.000 1.137 196 T CB 1.437 70.321 68.868 0.027 0.000 0.976 196 T HN 0.423 nan 8.240 nan 0.000 0.547 197 D N -0.244 120.163 120.400 0.013 0.000 2.442 197 D HA 0.670 5.353 4.640 0.072 0.000 0.254 197 D C -0.520 175.769 176.300 -0.020 0.000 1.069 197 D CA -0.328 53.667 54.000 -0.009 0.000 1.017 197 D CB 2.258 43.048 40.800 -0.018 0.000 1.172 197 D HN 0.747 nan 8.370 nan 0.000 0.561 198 T N -0.744 113.783 114.554 -0.045 0.000 2.868 198 T HA 0.441 4.834 4.350 0.072 0.000 0.306 198 T C -1.014 173.609 174.700 -0.129 0.000 1.224 198 T CA -0.485 61.581 62.100 -0.056 0.000 1.012 198 T CB 1.100 69.955 68.868 -0.021 0.000 1.221 198 T HN 0.234 nan 8.240 nan 0.000 0.499 199 T N 3.078 117.493 114.554 -0.231 0.000 2.907 199 T HA 0.408 4.801 4.350 0.072 0.000 0.298 199 T C 0.445 174.924 174.700 -0.368 0.000 1.017 199 T CA -0.188 61.659 62.100 -0.422 0.000 1.118 199 T CB 0.038 68.365 68.868 -0.901 0.000 0.948 199 T HN 0.437 nan 8.240 nan 0.000 0.531 200 I N 3.919 124.320 120.570 -0.282 0.000 2.278 200 I HA 0.055 4.268 4.170 0.072 0.000 0.300 200 I C 1.776 177.812 176.117 -0.136 0.000 1.174 200 I CA -0.258 60.939 61.300 -0.171 0.000 1.347 200 I CB -0.079 37.840 38.000 -0.136 0.000 1.473 200 I HN 0.743 nan 8.210 nan 0.000 0.595 201 T N 4.396 118.916 114.554 -0.055 0.000 2.649 201 T HA -0.262 4.131 4.350 0.072 0.000 0.268 201 T C 1.850 176.602 174.700 0.086 0.000 1.036 201 T CA 1.700 63.889 62.100 0.149 0.000 1.157 201 T CB -0.153 68.916 68.868 0.334 0.000 0.861 201 T HN 0.533 nan 8.240 nan 0.000 0.445 202 L N 1.821 123.019 121.223 -0.041 0.000 2.042 202 L HA -0.084 4.299 4.340 0.072 0.000 0.210 202 L C 1.862 178.748 176.870 0.026 0.000 1.076 202 L CA 1.792 56.589 54.840 -0.071 0.000 0.749 202 L CB -0.875 41.007 42.059 -0.295 0.000 0.893 202 L HN 0.097 nan 8.230 nan 0.000 0.432 203 N N -0.709 118.001 118.700 0.017 0.000 2.188 203 N HA -0.116 4.667 4.740 0.072 0.000 0.184 203 N C 1.878 177.477 175.510 0.148 0.000 1.018 203 N CA 1.581 54.682 53.050 0.085 0.000 0.858 203 N CB -0.539 37.963 38.487 0.025 0.000 0.989 203 N HN 0.278 nan 8.380 nan 0.000 0.426 204 V N 1.353 121.332 119.914 0.108 0.000 2.343 204 V HA -0.162 4.001 4.120 0.072 0.000 0.247 204 V C 2.285 178.523 176.094 0.241 0.000 1.051 204 V CA 1.179 63.586 62.300 0.178 0.000 1.036 204 V CB -0.540 31.406 31.823 0.205 0.000 0.654 204 V HN 0.238 nan 8.190 nan 0.000 0.451 205 L N 0.072 121.400 121.223 0.174 0.000 2.046 205 L HA -0.167 4.216 4.340 0.072 0.000 0.208 205 L C 2.748 179.763 176.870 0.242 0.000 1.077 205 L CA 1.600 56.524 54.840 0.141 0.000 0.747 205 L CB -0.813 41.323 42.059 0.129 0.000 0.896 205 L HN 0.357 nan 8.230 nan 0.000 0.432 206 A N -0.620 122.357 122.820 0.261 0.000 1.908 206 A HA -0.289 4.074 4.320 0.072 0.000 0.218 206 A C 2.019 179.745 177.584 0.238 0.000 1.181 206 A CA 1.793 53.995 52.037 0.276 0.000 0.627 206 A CB -1.102 18.033 19.000 0.225 0.000 0.818 206 A HN 0.653 nan 8.150 nan 0.000 0.445 207 W N 0.559 121.855 121.300 -0.006 0.000 2.388 207 W HA -0.082 4.621 4.660 0.071 0.000 0.294 207 W C 1.671 178.027 176.519 -0.271 0.000 1.212 207 W CA 1.617 58.858 57.345 -0.173 0.000 1.271 207 W CB -0.253 29.171 29.460 -0.060 0.000 1.126 207 W HN 0.241 nan 8.180 nan 0.000 0.535 208 L N -0.540 120.568 121.223 -0.191 0.000 2.083 208 L HA -0.251 4.132 4.340 0.072 0.000 0.209 208 L C 2.244 178.884 176.870 -0.382 0.000 1.083 208 L CA 1.221 55.729 54.840 -0.553 0.000 0.752 208 L CB -1.038 40.711 42.059 -0.517 0.000 0.899 208 L HN -0.003 nan 8.230 nan 0.000 0.433 209 Y N -0.120 120.079 120.300 -0.168 0.000 2.242 209 Y HA -0.192 4.401 4.550 0.071 0.000 0.291 209 Y C 2.626 178.404 175.900 -0.205 0.000 1.137 209 Y CA 1.091 59.115 58.100 -0.126 0.000 1.181 209 Y CB -0.595 37.822 38.460 -0.072 0.000 0.989 209 Y HN 0.116 nan 8.280 nan 0.000 0.527 210 A N -0.020 122.690 122.820 -0.183 0.000 1.902 210 A HA -0.164 4.199 4.320 0.072 0.000 0.217 210 A C 2.452 179.767 177.584 -0.448 0.000 1.181 210 A CA 1.854 53.650 52.037 -0.402 0.000 0.623 210 A CB -1.241 17.221 19.000 -0.895 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.643 121.844 122.820 -0.555 0.000 1.933 211 A HA 0.002 4.365 4.320 0.072 0.000 0.218 211 A C 2.219 179.707 177.584 -0.159 0.000 1.175 211 A CA 1.816 53.601 52.037 -0.419 0.000 0.628 211 A CB -0.825 17.851 19.000 -0.539 0.000 0.814 211 A HN 0.392 nan 8.150 nan 0.000 0.444 212 V N 0.098 119.953 119.914 -0.098 0.000 2.358 212 V HA -0.230 3.933 4.120 0.072 0.000 0.246 212 V C 2.383 178.453 176.094 -0.040 0.000 1.047 212 V CA 1.822 64.077 62.300 -0.075 0.000 1.035 212 V CB -0.639 31.145 31.823 -0.066 0.000 0.658 212 V HN 0.572 nan 8.190 nan 0.000 0.452 213 I N 0.510 121.064 120.570 -0.026 0.000 2.264 213 I HA -0.274 3.939 4.170 0.072 0.000 0.248 213 I C 1.941 178.080 176.117 0.037 0.000 1.111 213 I CA 1.740 63.045 61.300 0.008 0.000 1.382 213 I CB -0.461 37.533 38.000 -0.011 0.000 1.060 213 I HN 0.423 nan 8.210 nan 0.000 0.418 214 N N 0.342 119.038 118.700 -0.006 0.000 2.461 214 N HA 0.020 4.803 4.740 0.072 0.000 0.188 214 N C 1.101 176.714 175.510 0.173 0.000 1.134 214 N CA 0.623 53.707 53.050 0.058 0.000 0.878 214 N CB 0.459 38.935 38.487 -0.018 0.000 0.972 214 N HN 0.520 nan 8.380 nan 0.000 0.456 215 G N 1.106 109.966 108.800 0.100 0.000 2.179 215 G HA2 -0.195 3.808 3.960 0.072 0.000 0.220 215 G HA3 -0.195 3.808 3.960 0.072 0.000 0.220 215 G C -0.489 174.334 174.900 -0.127 0.000 0.990 215 G CA -0.394 44.693 45.100 -0.021 0.000 0.646 215 G HN 0.322 nan 8.290 nan 0.000 0.517 216 D N -0.180 120.170 120.400 -0.083 0.000 2.256 216 D HA 0.677 5.360 4.640 0.072 0.000 0.240 216 D C 1.164 177.289 176.300 -0.293 0.000 1.062 216 D CA -0.639 53.307 54.000 -0.090 0.000 0.832 216 D CB 0.730 41.560 40.800 0.050 0.000 1.135 216 D HN 0.256 nan 8.370 nan 0.000 0.484 217 R N 2.887 123.147 120.500 -0.400 0.000 2.549 217 R HA 0.114 4.497 4.340 0.072 0.000 0.361 217 R C 1.548 177.388 176.300 -0.765 0.000 0.969 217 R CA -0.390 55.293 56.100 -0.694 0.000 1.158 217 R CB 0.390 30.448 30.300 -0.403 0.000 1.456 217 R HN 0.604 nan 8.270 nan 0.000 0.540 218 W N 1.419 122.371 121.300 -0.582 0.000 2.350 218 W HA -0.219 4.485 4.660 0.073 0.000 0.289 218 W C 0.559 176.881 176.519 -0.329 0.000 1.215 218 W CA 0.911 58.045 57.345 -0.352 0.000 1.236 218 W CB -0.637 28.734 29.460 -0.147 0.000 1.130 218 W HN 0.048 nan 8.180 nan 0.000 0.541 219 F N 0.377 119.845 119.950 -0.802 0.000 2.797 219 F HA 0.417 4.988 4.527 0.072 0.000 0.302 219 F C 1.026 176.593 175.800 -0.388 0.000 1.130 219 F CA -1.035 56.460 58.000 -0.842 0.000 1.387 219 F CB -1.434 36.694 39.000 -1.455 0.000 1.107 219 F HN -0.325 nan 8.300 nan 0.000 0.577 220 L N 2.093 122.938 121.223 -0.630 0.000 2.476 220 L HA 0.208 4.591 4.340 0.072 0.000 0.255 220 L C -0.160 176.615 176.870 -0.159 0.000 1.218 220 L CA -0.440 54.210 54.840 -0.318 0.000 0.819 220 L CB 0.487 42.319 42.059 -0.378 0.000 1.119 220 L HN 0.391 nan 8.230 nan 0.000 0.485 221 N N -0.887 117.749 118.700 -0.107 0.000 2.972 221 N HA 0.267 5.050 4.740 0.072 0.000 0.262 221 N C -0.409 174.987 175.510 -0.190 0.000 1.478 221 N CA -1.114 51.871 53.050 -0.108 0.000 0.841 221 N CB 0.778 39.281 38.487 0.026 0.000 1.512 221 N HN 0.459 nan 8.380 nan 0.000 0.548 222 R N -0.873 119.386 120.500 -0.401 0.000 2.310 222 R HA 0.358 4.741 4.340 0.072 0.000 0.202 222 R C -0.557 175.476 176.300 -0.445 0.000 0.933 222 R CA -0.129 55.708 56.100 -0.439 0.000 1.054 222 R CB -0.517 29.474 30.300 -0.515 0.000 0.985 222 R HN 0.326 nan 8.270 nan 0.000 0.489 223 F N -0.068 119.876 119.950 -0.009 0.000 2.375 223 F HA 0.460 5.030 4.527 0.071 0.000 0.317 223 F C 0.946 176.748 175.800 0.004 0.000 1.124 223 F CA -0.730 57.271 58.000 0.001 0.000 1.050 223 F CB 1.523 40.528 39.000 0.010 0.000 1.314 223 F HN -0.196 nan 8.300 nan 0.000 0.511 224 T N -1.129 113.575 114.554 0.249 0.000 2.804 224 T HA 0.594 4.987 4.350 0.072 0.000 0.290 224 T C -1.150 173.629 174.700 0.131 0.000 1.099 224 T CA -0.341 61.843 62.100 0.139 0.000 1.011 224 T CB 1.851 70.775 68.868 0.092 0.000 1.291 224 T HN 0.758 nan 8.240 nan 0.000 0.523 225 T N -0.063 114.552 114.554 0.101 0.000 2.802 225 T HA 0.570 4.963 4.350 0.072 0.000 0.311 225 T C -1.017 173.739 174.700 0.093 0.000 1.405 225 T CA -0.337 61.825 62.100 0.103 0.000 1.016 225 T CB 1.630 70.588 68.868 0.149 0.000 1.352 225 T HN 0.774 nan 8.240 nan 0.000 0.498 226 T N 1.708 116.320 114.554 0.096 0.000 2.934 226 T HA 0.452 4.844 4.350 0.072 0.000 0.283 226 T C 1.524 176.301 174.700 0.128 0.000 1.005 226 T CA -0.400 61.752 62.100 0.087 0.000 1.041 226 T CB 0.814 69.724 68.868 0.069 0.000 1.042 226 T HN 0.600 nan 8.240 nan 0.000 0.505 227 L N 3.480 124.768 121.223 0.109 0.000 2.012 227 L HA -0.107 4.276 4.340 0.072 0.000 0.210 227 L C 2.340 179.318 176.870 0.179 0.000 1.073 227 L CA 1.688 56.613 54.840 0.143 0.000 0.748 227 L CB -0.377 41.736 42.059 0.090 0.000 0.891 227 L HN 0.664 nan 8.230 nan 0.000 0.431 228 N N 0.135 118.905 118.700 0.116 0.000 2.120 228 N HA -0.202 4.581 4.740 0.072 0.000 0.188 228 N C 1.421 176.982 175.510 0.085 0.000 1.024 228 N CA 1.730 54.835 53.050 0.092 0.000 0.852 228 N CB -0.421 38.101 38.487 0.059 0.000 1.003 228 N HN 0.444 nan 8.380 nan 0.000 0.424 229 D N -0.037 120.416 120.400 0.089 0.000 2.224 229 D HA -0.089 4.594 4.640 0.072 0.000 0.205 229 D C 1.664 177.998 176.300 0.056 0.000 0.965 229 D CA 0.259 54.294 54.000 0.057 0.000 0.852 229 D CB -0.293 40.536 40.800 0.050 0.000 0.947 229 D HN 0.215 nan 8.370 nan 0.000 0.494 230 F N 1.971 121.935 119.950 0.023 0.000 2.146 230 F HA -0.109 4.460 4.527 0.070 0.000 0.298 230 F C 1.784 177.606 175.800 0.037 0.000 1.096 230 F CA 1.027 59.041 58.000 0.024 0.000 1.275 230 F CB -0.161 38.860 39.000 0.034 0.000 1.008 230 F HN -0.173 nan 8.300 nan 0.000 0.480 231 N N 0.921 119.646 118.700 0.042 0.000 2.364 231 N HA -0.129 4.654 4.740 0.072 0.000 0.183 231 N C 1.982 177.440 175.510 -0.086 0.000 1.022 231 N CA 1.196 54.240 53.050 -0.010 0.000 0.883 231 N CB -0.424 38.138 38.487 0.125 0.000 0.965 231 N HN 0.388 nan 8.380 nan 0.000 0.438 232 L N -0.112 121.063 121.223 -0.080 0.000 2.093 232 L HA -0.073 4.310 4.340 0.072 0.000 0.208 232 L C 2.042 178.847 176.870 -0.108 0.000 1.085 232 L CA 0.718 55.517 54.840 -0.068 0.000 0.755 232 L CB -0.330 41.702 42.059 -0.045 0.000 0.904 232 L HN -0.025 nan 8.230 nan 0.000 0.435 233 V N -0.026 119.774 119.914 -0.190 0.000 2.453 233 V HA -0.179 3.984 4.120 0.072 0.000 0.247 233 V C 2.748 178.750 176.094 -0.152 0.000 1.048 233 V CA 1.516 63.723 62.300 -0.155 0.000 1.049 233 V CB -0.705 30.974 31.823 -0.239 0.000 0.672 233 V HN 0.432 nan 8.190 nan 0.000 0.457 234 A N -0.270 122.319 122.820 -0.385 0.000 1.908 234 A HA -0.298 4.065 4.320 0.072 0.000 0.218 234 A C 2.241 179.836 177.584 0.019 0.000 1.181 234 A CA 2.474 54.383 52.037 -0.213 0.000 0.627 234 A CB -0.536 18.360 19.000 -0.173 0.000 0.818 234 A HN 0.508 nan 8.150 nan 0.000 0.445 235 M N -0.590 119.000 119.600 -0.017 0.000 2.159 235 M HA -0.142 4.381 4.480 0.072 0.000 0.263 235 M C 2.074 178.360 176.300 -0.024 0.000 1.063 235 M CA 2.185 57.488 55.300 0.006 0.000 1.110 235 M CB -0.126 32.468 32.600 -0.011 0.000 1.374 235 M HN 0.436 nan 8.290 nan 0.000 0.411 236 K N -0.856 119.496 120.400 -0.080 0.000 2.148 236 K HA -0.161 4.202 4.320 0.072 0.000 0.204 236 K C 0.645 177.049 176.600 -0.327 0.000 1.050 236 K CA 1.365 57.517 56.287 -0.224 0.000 0.942 236 K CB -0.026 32.274 32.500 -0.332 0.000 0.724 236 K HN 0.440 nan 8.250 nan 0.000 0.446 237 Y N 0.396 120.679 120.300 -0.029 0.000 2.524 237 Y HA 0.149 4.741 4.550 0.070 0.000 0.266 237 Y C 0.068 176.074 175.900 0.177 0.000 1.180 237 Y CA -0.243 57.877 58.100 0.035 0.000 1.244 237 Y CB 0.295 38.712 38.460 -0.071 0.000 1.125 237 Y HN 0.183 nan 8.280 nan 0.000 0.524 238 N N 0.097 118.928 118.700 0.218 0.000 2.756 238 N HA -0.261 4.522 4.740 0.072 0.000 0.248 238 N C -1.598 174.065 175.510 0.254 0.000 1.062 238 N CA 0.378 53.537 53.050 0.182 0.000 0.696 238 N CB -1.695 36.859 38.487 0.111 0.000 0.946 238 N HN 0.273 nan 8.380 nan 0.000 0.548 239 Y N 0.473 120.817 120.300 0.072 0.000 2.420 239 Y HA 0.419 5.013 4.550 0.073 0.000 0.334 239 Y C 1.038 176.993 175.900 0.091 0.000 1.094 239 Y CA -0.919 57.232 58.100 0.085 0.000 1.126 239 Y CB 1.045 39.571 38.460 0.111 0.000 1.217 239 Y HN 0.083 nan 8.280 nan 0.000 0.462 240 E N 4.164 124.469 120.200 0.175 0.000 2.398 240 E HA 0.121 4.514 4.350 0.072 0.000 0.263 240 E C -2.368 174.386 176.600 0.258 0.000 1.046 240 E CA -1.655 54.845 56.400 0.167 0.000 0.908 240 E CB 0.194 29.968 29.700 0.123 0.000 0.963 240 E HN 0.288 nan 8.360 nan 0.000 0.431 241 P HA -0.025 nan 4.420 nan 0.000 0.268 241 P C -0.823 176.667 177.300 0.316 0.000 1.205 241 P CA -0.210 63.037 63.100 0.245 0.000 0.771 241 P CB 0.421 32.216 31.700 0.159 0.000 0.858 242 L N 3.736 125.182 121.223 0.372 0.000 2.312 242 L HA 0.489 4.872 4.340 0.072 0.000 0.281 242 L C 0.311 177.278 176.870 0.162 0.000 1.070 242 L CA 0.416 55.458 54.840 0.336 0.000 0.805 242 L CB 0.625 42.815 42.059 0.218 0.000 1.174 242 L HN 0.479 nan 8.230 nan 0.000 0.434 243 T N 0.652 115.205 114.554 -0.002 0.000 2.940 243 T HA 0.312 4.705 4.350 0.072 0.000 0.288 243 T C 0.532 175.176 174.700 -0.094 0.000 1.045 243 T CA -0.455 61.563 62.100 -0.137 0.000 1.018 243 T CB 1.341 69.989 68.868 -0.367 0.000 1.151 243 T HN 0.544 nan 8.240 nan 0.000 0.529 244 Q N 0.149 119.911 119.800 -0.062 0.000 2.224 244 Q HA -0.086 4.297 4.340 0.072 0.000 0.203 244 Q C 1.381 177.365 176.000 -0.028 0.000 0.970 244 Q CA 1.866 57.655 55.803 -0.023 0.000 0.865 244 Q CB -0.678 28.054 28.738 -0.010 0.000 0.922 244 Q HN 0.755 nan 8.270 nan 0.000 0.445 245 D N -0.898 119.451 120.400 -0.086 0.000 2.144 245 D HA -0.156 4.527 4.640 0.072 0.000 0.199 245 D C 1.551 177.893 176.300 0.069 0.000 0.984 245 D CA 1.175 55.155 54.000 -0.034 0.000 0.834 245 D CB -0.191 40.569 40.800 -0.068 0.000 0.955 245 D HN 0.424 nan 8.370 nan 0.000 0.465 246 H N -0.008 119.086 119.070 0.040 0.000 2.357 246 H HA -0.010 4.582 4.556 0.059 0.000 0.301 246 H C 2.421 177.765 175.328 0.027 0.000 1.082 246 H CA 0.450 56.522 56.048 0.040 0.000 1.342 246 H CB -0.701 29.090 29.762 0.048 0.000 1.389 246 H HN 0.008 nan 8.280 nan 0.000 0.511 247 V N 1.453 121.446 119.914 0.131 0.000 2.287 247 V HA -0.246 3.917 4.120 0.072 0.000 0.248 247 V C 1.990 178.114 176.094 0.050 0.000 1.053 247 V CA 2.155 64.496 62.300 0.068 0.000 1.027 247 V CB -0.366 31.479 31.823 0.037 0.000 0.646 247 V HN 0.362 nan 8.190 nan 0.000 0.447 248 D N -0.109 120.320 120.400 0.048 0.000 2.144 248 D HA -0.131 4.552 4.640 0.072 0.000 0.199 248 D C 2.039 178.360 176.300 0.036 0.000 0.984 248 D CA 1.297 55.318 54.000 0.034 0.000 0.834 248 D CB -0.258 40.562 40.800 0.033 0.000 0.955 248 D HN 0.413 nan 8.370 nan 0.000 0.465 249 I N 0.475 121.084 120.570 0.065 0.000 2.286 249 I HA -0.221 3.992 4.170 0.072 0.000 0.248 249 I C 2.015 178.143 176.117 0.018 0.000 1.115 249 I CA 0.715 62.053 61.300 0.063 0.000 1.392 249 I CB -0.103 37.960 38.000 0.105 0.000 1.065 249 I HN -0.028 nan 8.210 nan 0.000 0.418 250 L N 0.487 121.710 121.223 0.001 0.000 2.622 250 L HA -0.004 4.378 4.340 0.072 0.000 0.233 250 L C 2.452 179.222 176.870 -0.167 0.000 1.156 250 L CA 0.356 55.140 54.840 -0.094 0.000 0.866 250 L CB -0.932 41.101 42.059 -0.043 0.000 0.980 250 L HN 0.283 nan 8.230 nan 0.000 0.448 251 G N 1.637 110.387 108.800 -0.082 0.000 2.553 251 G HA2 -0.241 3.762 3.960 0.072 0.000 0.218 251 G HA3 -0.241 3.762 3.960 0.072 0.000 0.218 251 G C -0.616 174.214 174.900 -0.116 0.000 1.195 251 G CA 0.825 45.877 45.100 -0.080 0.000 0.779 251 G HN 0.318 nan 8.290 nan 0.000 0.577 252 P HA -0.059 nan 4.420 nan 0.000 0.215 252 P C 2.026 179.226 177.300 -0.167 0.000 1.157 252 P CA 0.572 63.612 63.100 -0.099 0.000 0.868 252 P CB -0.059 31.604 31.700 -0.063 0.000 0.788 253 L N -0.584 120.474 121.223 -0.274 0.000 2.046 253 L HA -0.125 4.258 4.340 0.072 0.000 0.208 253 L C 2.520 179.054 176.870 -0.561 0.000 1.077 253 L CA 1.887 56.467 54.840 -0.433 0.000 0.747 253 L CB -2.130 39.536 42.059 -0.656 0.000 0.896 253 L HN 0.027 nan 8.230 nan 0.000 0.432 254 S N -0.824 114.510 115.700 -0.610 0.000 2.382 254 S HA -0.167 4.346 4.470 0.072 0.000 0.228 254 S C 2.101 176.652 174.600 -0.081 0.000 1.027 254 S CA 1.274 59.300 58.200 -0.290 0.000 0.991 254 S CB -0.036 63.077 63.200 -0.145 0.000 0.823 254 S HN 0.455 nan 8.310 nan 0.000 0.469 255 A N 0.565 123.327 122.820 -0.097 0.000 1.929 255 A HA -0.023 4.340 4.320 0.072 0.000 0.216 255 A C 2.122 179.687 177.584 -0.031 0.000 1.176 255 A CA 1.450 53.460 52.037 -0.045 0.000 0.628 255 A CB -0.782 18.192 19.000 -0.043 0.000 0.816 255 A HN 0.708 nan 8.150 nan 0.000 0.444 256 Q N -0.159 119.612 119.800 -0.048 0.000 2.224 256 Q HA -0.134 4.249 4.340 0.072 0.000 0.203 256 Q C 1.715 177.720 176.000 0.007 0.000 0.970 256 Q CA 1.874 57.663 55.803 -0.022 0.000 0.865 256 Q CB -0.091 28.627 28.738 -0.032 0.000 0.922 256 Q HN 0.748 nan 8.270 nan 0.000 0.445 257 T N -5.360 109.214 114.554 0.034 0.000 3.001 257 T HA 0.310 4.703 4.350 0.072 0.000 0.251 257 T C 1.230 175.963 174.700 0.053 0.000 1.040 257 T CA 0.443 62.586 62.100 0.072 0.000 0.985 257 T CB 0.707 69.685 68.868 0.182 0.000 1.011 257 T HN 0.402 nan 8.240 nan 0.000 0.509 258 G N 1.730 110.557 108.800 0.045 0.000 2.155 258 G HA2 -0.220 3.783 3.960 0.072 0.000 0.257 258 G HA3 -0.220 3.783 3.960 0.072 0.000 0.257 258 G C -0.028 174.898 174.900 0.044 0.000 0.983 258 G CA 0.262 45.380 45.100 0.029 0.000 0.676 258 G HN 0.672 nan 8.290 nan 0.000 0.528 259 I N 1.400 122.034 120.570 0.107 0.000 2.330 259 I HA 0.583 4.796 4.170 0.072 0.000 0.289 259 I C 0.960 177.177 176.117 0.168 0.000 1.001 259 I CA -0.566 60.799 61.300 0.109 0.000 1.193 259 I CB 1.600 39.651 38.000 0.085 0.000 1.345 259 I HN 0.266 nan 8.210 nan 0.000 0.461 260 A N 5.629 128.503 122.820 0.090 0.000 2.498 260 A HA 0.183 4.546 4.320 0.072 0.000 0.239 260 A C 1.365 179.027 177.584 0.130 0.000 1.068 260 A CA -0.274 51.815 52.037 0.087 0.000 0.766 260 A CB 0.424 19.451 19.000 0.046 0.000 1.003 260 A HN 0.665 nan 8.150 nan 0.000 0.497 261 V N 3.016 123.011 119.914 0.135 0.000 2.282 261 V HA -0.294 3.869 4.120 0.072 0.000 0.249 261 V C 2.388 178.512 176.094 0.050 0.000 1.057 261 V CA 2.422 64.811 62.300 0.149 0.000 1.032 261 V CB -0.982 30.893 31.823 0.087 0.000 0.645 261 V HN 0.825 nan 8.190 nan 0.000 0.447 262 L N -0.281 120.957 121.223 0.025 0.000 2.201 262 L HA -0.148 4.235 4.340 0.072 0.000 0.212 262 L C 2.259 179.137 176.870 0.013 0.000 1.105 262 L CA 1.184 56.023 54.840 -0.000 0.000 0.775 262 L CB -0.654 41.418 42.059 0.022 0.000 0.913 262 L HN 0.370 nan 8.230 nan 0.000 0.440 263 D N -0.364 120.050 120.400 0.024 0.000 2.149 263 D HA -0.190 4.493 4.640 0.072 0.000 0.201 263 D C 2.044 178.337 176.300 -0.011 0.000 0.972 263 D CA 1.058 55.069 54.000 0.020 0.000 0.835 263 D CB 0.000 40.806 40.800 0.009 0.000 0.966 263 D HN 0.161 nan 8.370 nan 0.000 0.476 264 M N 0.203 119.778 119.600 -0.043 0.000 2.175 264 M HA -0.093 4.430 4.480 0.072 0.000 0.264 264 M C 1.899 178.140 176.300 -0.098 0.000 1.063 264 M CA 1.156 56.378 55.300 -0.130 0.000 1.119 264 M CB -0.391 32.033 32.600 -0.294 0.000 1.377 264 M HN 0.001 nan 8.290 nan 0.000 0.415 265 C N -0.039 119.194 119.300 -0.112 0.000 2.425 265 C HA -0.065 4.438 4.460 0.072 0.000 0.277 265 C C 2.874 177.898 174.990 0.056 0.000 1.280 265 C CA 0.930 59.833 59.018 -0.192 0.000 1.744 265 C CB -1.808 25.689 27.740 -0.405 0.000 1.989 265 C HN 0.714 nan 8.230 nan 0.000 0.491 266 A N 0.513 123.377 122.820 0.073 0.000 1.933 266 A HA 0.046 4.409 4.320 0.072 0.000 0.218 266 A C 2.364 180.014 177.584 0.110 0.000 1.175 266 A CA 2.068 54.183 52.037 0.131 0.000 0.628 266 A CB -0.835 18.257 19.000 0.154 0.000 0.814 266 A HN 0.575 nan 8.150 nan 0.000 0.444 267 A N -0.416 122.439 122.820 0.059 0.000 1.902 267 A HA -0.056 4.307 4.320 0.072 0.000 0.217 267 A C 2.209 179.808 177.584 0.025 0.000 1.181 267 A CA 1.452 53.519 52.037 0.049 0.000 0.623 267 A CB -0.595 18.433 19.000 0.047 0.000 0.818 267 A HN 0.508 nan 8.150 nan 0.000 0.443 268 L N -0.511 120.723 121.223 0.019 0.000 2.017 268 L HA -0.218 4.164 4.340 0.072 0.000 0.208 268 L C 2.663 179.536 176.870 0.006 0.000 1.073 268 L CA 2.249 57.100 54.840 0.018 0.000 0.745 268 L CB -0.364 41.759 42.059 0.106 0.000 0.894 268 L HN 0.543 nan 8.230 nan 0.000 0.432 269 K N 0.059 120.524 120.400 0.108 0.000 2.044 269 K HA -0.306 4.057 4.320 0.072 0.000 0.210 269 K C 1.964 178.516 176.600 -0.080 0.000 1.049 269 K CA 2.171 58.451 56.287 -0.013 0.000 0.927 269 K CB -0.140 32.406 32.500 0.076 0.000 0.713 269 K HN 0.373 nan 8.250 nan 0.000 0.443 270 E N 0.444 120.639 120.200 -0.009 0.000 2.072 270 E HA -0.167 4.226 4.350 0.072 0.000 0.191 270 E C 2.157 178.740 176.600 -0.028 0.000 0.985 270 E CA 0.913 57.315 56.400 0.003 0.000 0.801 270 E CB -0.020 29.726 29.700 0.076 0.000 0.750 270 E HN 0.335 nan 8.360 nan 0.000 0.452 271 L N 0.566 121.762 121.223 -0.045 0.000 2.083 271 L HA -0.203 4.179 4.340 0.072 0.000 0.209 271 L C 2.487 179.271 176.870 -0.144 0.000 1.083 271 L CA 0.814 55.624 54.840 -0.049 0.000 0.752 271 L CB -0.275 41.740 42.059 -0.072 0.000 0.899 271 L HN 0.259 nan 8.230 nan 0.000 0.433 272 L N -1.040 119.996 121.223 -0.312 0.000 2.109 272 L HA -0.189 4.194 4.340 0.072 0.000 0.207 272 L C 2.599 179.067 176.870 -0.671 0.000 1.086 272 L CA 1.186 55.623 54.840 -0.672 0.000 0.760 272 L CB -0.355 41.067 42.059 -1.063 0.000 0.910 272 L HN 0.339 nan 8.230 nan 0.000 0.437 273 Q N -0.421 119.174 119.800 -0.342 0.000 2.137 273 Q HA -0.056 4.327 4.340 0.072 0.000 0.198 273 Q C 1.241 177.238 176.000 -0.004 0.000 0.960 273 Q CA 0.956 56.708 55.803 -0.085 0.000 0.847 273 Q CB 0.110 28.834 28.738 -0.023 0.000 0.915 273 Q HN 0.448 nan 8.270 nan 0.000 0.448 274 N N -0.503 118.191 118.700 -0.010 0.000 2.205 274 N HA 0.157 4.940 4.740 0.072 0.000 0.201 274 N C 0.292 175.836 175.510 0.056 0.000 1.128 274 N CA 0.866 53.939 53.050 0.039 0.000 0.867 274 N CB 1.276 39.801 38.487 0.063 0.000 0.996 274 N HN 0.247 nan 8.380 nan 0.000 0.503 275 G N 1.125 109.947 108.800 0.036 0.000 2.782 275 G HA2 -0.278 3.725 3.960 0.072 0.000 0.228 275 G HA3 -0.278 3.725 3.960 0.072 0.000 0.228 275 G C 0.277 175.261 174.900 0.140 0.000 1.372 275 G CA -0.052 45.090 45.100 0.070 0.000 0.862 275 G HN 0.179 nan 8.290 nan 0.000 0.547 276 M N 0.654 120.357 119.600 0.172 0.000 2.383 276 M HA 0.214 4.737 4.480 0.072 0.000 0.247 276 M C 1.031 177.418 176.300 0.145 0.000 1.117 276 M CA -0.050 55.430 55.300 0.299 0.000 0.995 276 M CB -0.048 32.753 32.600 0.335 0.000 1.480 276 M HN 0.589 nan 8.290 nan 0.000 0.485 277 N N 2.064 120.811 118.700 0.078 0.000 2.699 277 N HA -0.185 4.598 4.740 0.072 0.000 0.256 277 N C 0.848 176.324 175.510 -0.057 0.000 0.993 277 N CA 1.123 54.175 53.050 0.004 0.000 0.759 277 N CB -1.300 37.181 38.487 -0.009 0.000 0.906 277 N HN 0.790 nan 8.380 nan 0.000 0.541 278 G N -0.965 107.820 108.800 -0.025 0.000 2.175 278 G HA2 -0.384 3.619 3.960 0.072 0.000 0.265 278 G HA3 -0.384 3.619 3.960 0.072 0.000 0.265 278 G C 0.416 175.261 174.900 -0.092 0.000 0.979 278 G CA 1.078 46.152 45.100 -0.044 0.000 0.663 278 G HN 0.623 nan 8.290 nan 0.000 0.533 279 R N -0.120 120.287 120.500 -0.154 0.000 2.608 279 R HA 0.710 5.093 4.340 0.072 0.000 0.255 279 R C 0.563 176.863 176.300 -0.001 0.000 1.086 279 R CA 0.169 56.107 56.100 -0.270 0.000 1.125 279 R CB 0.830 30.589 30.300 -0.901 0.000 1.193 279 R HN 0.354 nan 8.270 nan 0.000 0.553 280 T N -1.972 112.623 114.554 0.069 0.000 2.916 280 T HA 0.655 5.048 4.350 0.072 0.000 0.292 280 T C -0.187 174.757 174.700 0.406 0.000 1.064 280 T CA -0.818 61.422 62.100 0.233 0.000 1.011 280 T CB 1.192 70.150 68.868 0.150 0.000 1.152 280 T HN 0.331 nan 8.240 nan 0.000 0.510 281 I N 1.977 122.738 120.570 0.319 0.000 2.466 281 I HA 0.334 4.547 4.170 0.072 0.000 0.289 281 I C 0.115 176.237 176.117 0.009 0.000 1.026 281 I CA -1.150 60.204 61.300 0.091 0.000 1.078 281 I CB 1.706 39.517 38.000 -0.315 0.000 1.249 281 I HN 0.763 nan 8.210 nan 0.000 0.429 282 L N 6.761 127.940 121.223 -0.073 0.000 3.742 282 L HA -0.318 4.065 4.340 0.072 0.000 0.431 282 L C 1.243 178.216 176.870 0.172 0.000 1.220 282 L CA 0.874 55.705 54.840 -0.015 0.000 0.863 282 L CB -1.556 40.390 42.059 -0.188 0.000 1.751 282 L HN 1.174 nan 8.230 nan 0.000 0.922 283 G N -1.352 107.545 108.800 0.161 0.000 2.205 283 G HA2 -0.346 3.657 3.960 0.072 0.000 0.261 283 G HA3 -0.346 3.657 3.960 0.072 0.000 0.261 283 G C 0.283 175.304 174.900 0.200 0.000 0.980 283 G CA 0.562 45.762 45.100 0.166 0.000 0.632 283 G HN 0.688 nan 8.290 nan 0.000 0.533 284 S N -0.142 115.733 115.700 0.291 0.000 2.541 284 S HA 0.613 5.126 4.470 0.072 0.000 0.283 284 S C 1.598 176.356 174.600 0.264 0.000 1.196 284 S CA 0.877 59.253 58.200 0.293 0.000 1.062 284 S CB 1.357 64.804 63.200 0.411 0.000 1.009 284 S HN 0.991 nan 8.310 nan 0.000 0.502 285 T N 1.894 116.556 114.554 0.180 0.000 3.081 285 T HA 0.255 4.647 4.350 0.072 0.000 0.250 285 T C 0.751 175.545 174.700 0.155 0.000 1.100 285 T CA 0.127 62.321 62.100 0.156 0.000 1.038 285 T CB -0.808 68.119 68.868 0.098 0.000 0.962 285 T HN 0.667 nan 8.240 nan 0.000 0.516 286 I N -1.920 118.733 120.570 0.139 0.000 3.067 286 I HA 0.627 4.840 4.170 0.072 0.000 0.312 286 I C -0.889 175.253 176.117 0.042 0.000 1.073 286 I CA -2.097 59.253 61.300 0.083 0.000 1.016 286 I CB 1.726 39.734 38.000 0.014 0.000 1.227 286 I HN -0.193 nan 8.210 nan 0.000 0.456 287 L N 2.875 124.090 121.223 -0.014 0.000 2.315 287 L HA 0.326 4.709 4.340 0.072 0.000 0.283 287 L C 0.121 176.688 176.870 -0.504 0.000 1.089 287 L CA -0.245 54.505 54.840 -0.149 0.000 0.833 287 L CB 0.136 42.252 42.059 0.094 0.000 1.170 287 L HN 0.536 nan 8.230 nan 0.000 0.442 288 E N 3.330 122.764 120.200 -1.276 0.000 2.259 288 E HA 0.038 4.431 4.350 0.072 0.000 0.281 288 E C -0.089 176.154 176.600 -0.595 0.000 1.037 288 E CA -0.038 55.758 56.400 -1.008 0.000 0.854 288 E CB 1.511 30.315 29.700 -1.493 0.000 1.051 288 E HN 0.539 nan 8.360 nan 0.000 0.409 289 D N 1.673 121.865 120.400 -0.346 0.000 2.501 289 D HA -0.005 4.678 4.640 0.072 0.000 0.224 289 D C 0.183 176.370 176.300 -0.188 0.000 1.202 289 D CA -0.027 53.844 54.000 -0.216 0.000 0.829 289 D CB 0.148 40.809 40.800 -0.231 0.000 1.023 289 D HN 0.307 nan 8.370 nan 0.000 0.499 290 E N -0.084 119.961 120.200 -0.259 0.000 2.437 290 E HA 0.174 4.566 4.350 0.072 0.000 0.195 290 E C -0.724 175.594 176.600 -0.471 0.000 1.029 290 E CA -0.228 55.955 56.400 -0.362 0.000 0.948 290 E CB 0.289 29.706 29.700 -0.471 0.000 1.082 290 E HN 0.206 nan 8.360 nan 0.000 0.456 291 F N 0.910 120.849 119.950 -0.018 0.000 2.477 291 F HA 0.161 4.730 4.527 0.071 0.000 0.335 291 F C 0.933 176.798 175.800 0.109 0.000 1.130 291 F CA -0.996 57.061 58.000 0.095 0.000 0.948 291 F CB 1.549 40.726 39.000 0.294 0.000 1.154 291 F HN -0.191 nan 8.300 nan 0.000 0.439 292 T N 0.226 114.943 114.554 0.272 0.000 2.788 292 T HA 0.282 4.675 4.350 0.072 0.000 0.280 292 T C -2.084 172.772 174.700 0.260 0.000 0.984 292 T CA -1.792 60.438 62.100 0.217 0.000 0.972 292 T CB 1.429 70.412 68.868 0.191 0.000 1.039 292 T HN 0.229 nan 8.240 nan 0.000 0.530 293 P HA 0.016 nan 4.420 nan 0.000 0.218 293 P C 1.158 178.567 177.300 0.182 0.000 1.149 293 P CA 0.624 63.822 63.100 0.163 0.000 0.817 293 P CB -0.119 31.650 31.700 0.114 0.000 0.785 294 F N 0.837 120.842 119.950 0.091 0.000 2.146 294 F HA -0.171 4.406 4.527 0.083 0.000 0.298 294 F C 1.653 177.519 175.800 0.110 0.000 1.096 294 F CA 1.549 59.601 58.000 0.087 0.000 1.275 294 F CB -0.467 38.582 39.000 0.081 0.000 1.008 294 F HN -0.181 nan 8.300 nan 0.000 0.480 295 D N 0.216 120.834 120.400 0.363 0.000 2.123 295 D HA -0.176 4.507 4.640 0.072 0.000 0.196 295 D C 2.552 178.958 176.300 0.178 0.000 0.992 295 D CA 1.636 55.800 54.000 0.273 0.000 0.833 295 D CB -0.717 40.316 40.800 0.387 0.000 0.954 295 D HN 0.249 nan 8.370 nan 0.000 0.455 296 V N 0.807 120.863 119.914 0.236 0.000 2.261 296 V HA -0.212 3.951 4.120 0.072 0.000 0.246 296 V C 2.694 178.830 176.094 0.070 0.000 1.047 296 V CA 1.118 63.550 62.300 0.220 0.000 1.015 296 V CB -0.507 31.410 31.823 0.156 0.000 0.642 296 V HN 0.060 nan 8.190 nan 0.000 0.446 297 V N 0.169 120.060 119.914 -0.039 0.000 2.490 297 V HA -0.279 3.884 4.120 0.072 0.000 0.250 297 V C 2.548 178.543 176.094 -0.164 0.000 1.061 297 V CA 2.398 64.631 62.300 -0.113 0.000 1.064 297 V CB -0.860 30.863 31.823 -0.167 0.000 0.670 297 V HN 0.547 nan 8.190 nan 0.000 0.461 298 R N -0.111 120.237 120.500 -0.254 0.000 2.075 298 R HA -0.199 4.184 4.340 0.072 0.000 0.232 298 R C 2.360 178.601 176.300 -0.098 0.000 1.126 298 R CA 2.037 57.998 56.100 -0.232 0.000 0.963 298 R CB -0.182 29.954 30.300 -0.274 0.000 0.858 298 R HN 0.601 nan 8.270 nan 0.000 0.435 299 Q N -0.475 119.296 119.800 -0.047 0.000 2.250 299 Q HA 0.048 4.431 4.340 0.072 0.000 0.200 299 Q C -0.074 175.950 176.000 0.040 0.000 0.941 299 Q CA 0.397 56.182 55.803 -0.029 0.000 0.872 299 Q CB 0.408 29.078 28.738 -0.114 0.000 0.965 299 Q HN 0.359 nan 8.270 nan 0.000 0.480 300 C N 0.974 120.329 119.300 0.092 0.000 2.595 300 C HA 0.313 4.816 4.460 0.072 0.000 0.384 300 C C 0.877 175.879 174.990 0.020 0.000 1.289 300 C CA -0.714 58.351 59.018 0.078 0.000 2.372 300 C CB 0.845 28.622 27.740 0.063 0.000 2.593 300 C HN 0.461 nan 8.230 nan 0.000 0.639 301 S N 0.685 116.392 115.700 0.012 0.000 2.573 301 S HA 0.269 4.782 4.470 0.072 0.000 0.277 301 S C 1.222 175.818 174.600 -0.007 0.000 1.346 301 S CA 0.293 58.490 58.200 -0.005 0.000 1.034 301 S CB 0.630 63.822 63.200 -0.014 0.000 0.879 301 S HN 0.981 nan 8.310 nan 0.000 0.528 302 G N 1.951 110.744 108.800 -0.011 0.000 2.920 302 G HA2 0.259 4.262 3.960 0.072 0.000 0.208 302 G HA3 0.259 4.262 3.960 0.072 0.000 0.208 302 G C -0.226 174.671 174.900 -0.006 0.000 1.159 302 G CA 0.029 45.121 45.100 -0.012 0.000 0.784 302 G HN 0.593 nan 8.290 nan 0.000 0.535 303 V N 1.796 121.709 119.914 -0.002 0.000 2.407 303 V HA 0.346 4.509 4.120 0.072 0.000 0.291 303 V C 0.491 176.600 176.094 0.026 0.000 1.018 303 V CA -0.858 61.446 62.300 0.007 0.000 0.842 303 V CB 1.191 33.014 31.823 -0.000 0.000 0.996 303 V HN 0.304 nan 8.190 nan 0.000 0.426 304 T N 1.935 116.514 114.554 0.041 0.000 2.926 304 T HA 0.142 4.535 4.350 0.072 0.000 0.307 304 T C 0.989 175.778 174.700 0.148 0.000 1.059 304 T CA -0.085 62.059 62.100 0.073 0.000 1.122 304 T CB 0.538 69.436 68.868 0.051 0.000 0.972 304 T HN 0.377 nan 8.240 nan 0.000 0.545 305 F N 2.793 122.725 119.950 -0.029 0.000 2.216 305 F HA 0.026 4.595 4.527 0.071 0.000 0.300 305 F C 1.527 177.310 175.800 -0.029 0.000 1.085 305 F CA 0.934 58.918 58.000 -0.027 0.000 1.326 305 F CB -0.996 37.986 39.000 -0.030 0.000 1.027 305 F HN 0.842 nan 8.300 nan 0.000 0.497 306 Q N 0.000 119.855 119.800 0.091 0.000 2.315 306 Q HA 0.000 4.383 4.340 0.072 0.000 0.214 306 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 306 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481