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 3fzm_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.308 177.300 0.014 0.000 1.155 5 P CA 0.000 63.109 63.100 0.015 0.000 0.800 5 P CB 0.000 31.706 31.700 0.011 0.000 0.726 6 A N 0.981 123.811 122.820 0.017 0.000 2.386 6 A HA 0.816 5.213 4.320 0.129 0.000 0.311 6 A C -0.263 177.328 177.584 0.012 0.000 1.068 6 A CA -0.534 51.509 52.037 0.010 0.000 0.743 6 A CB 1.727 20.728 19.000 0.002 0.000 1.258 6 A HN 0.886 nan 8.150 nan 0.000 0.429 7 V N -0.276 119.641 119.914 0.006 0.000 2.769 7 V HA 0.961 5.158 4.120 0.129 0.000 0.312 7 V C 0.333 176.423 176.094 -0.007 0.000 1.058 7 V CA -0.209 62.092 62.300 0.003 0.000 0.952 7 V CB 1.524 33.351 31.823 0.006 0.000 1.019 7 V HN 1.363 nan 8.190 nan 0.000 0.445 8 G N 2.818 111.610 108.800 -0.013 0.000 2.335 8 G HA2 0.689 4.727 3.960 0.129 0.000 0.316 8 G HA3 0.689 4.727 3.960 0.129 0.000 0.316 8 G C -0.810 174.084 174.900 -0.011 0.000 1.129 8 G CA -0.700 44.391 45.100 -0.016 0.000 0.899 8 G HN 0.798 nan 8.290 nan 0.000 0.448 9 I N 2.039 122.604 120.570 -0.010 0.000 2.382 9 I HA 0.175 4.422 4.170 0.129 0.000 0.286 9 I C -0.886 175.227 176.117 -0.007 0.000 1.002 9 I CA -0.828 60.469 61.300 -0.004 0.000 1.135 9 I CB 2.096 40.096 38.000 -0.001 0.000 1.288 9 I HN 0.323 nan 8.210 nan 0.000 0.448 10 D N 7.448 127.849 120.400 0.001 0.000 2.339 10 D HA 0.194 4.911 4.640 0.129 0.000 0.241 10 D C -0.597 175.709 176.300 0.010 0.000 1.183 10 D CA 0.002 54.003 54.000 0.000 0.000 0.859 10 D CB 1.074 41.883 40.800 0.015 0.000 1.067 10 D HN 0.409 nan 8.370 nan 0.000 0.484 11 L N 4.713 125.934 121.223 -0.004 0.000 2.353 11 L HA 0.461 4.878 4.340 0.129 0.000 0.269 11 L C 0.628 177.504 176.870 0.010 0.000 1.085 11 L CA -0.546 54.300 54.840 0.009 0.000 0.938 11 L CB 0.326 42.390 42.059 0.008 0.000 1.312 11 L HN 0.433 nan 8.230 nan 0.000 0.429 12 G N 0.818 109.643 108.800 0.041 0.000 2.504 12 G HA2 0.266 4.303 3.960 0.129 0.000 0.288 12 G HA3 0.266 4.303 3.960 0.129 0.000 0.288 12 G C 0.886 175.829 174.900 0.072 0.000 1.182 12 G CA -0.131 45.004 45.100 0.059 0.000 0.894 12 G HN 0.574 nan 8.290 nan 0.000 0.521 13 T N -0.012 114.595 114.554 0.089 0.000 2.788 13 T HA -0.102 4.325 4.350 0.129 0.000 0.268 13 T C 2.094 176.858 174.700 0.107 0.000 1.044 13 T CA 1.973 64.136 62.100 0.105 0.000 1.139 13 T CB -0.128 68.821 68.868 0.135 0.000 0.867 13 T HN 0.428 nan 8.240 nan 0.000 0.454 14 T N -0.725 113.904 114.554 0.126 0.000 3.026 14 T HA 0.291 4.718 4.350 0.129 0.000 0.245 14 T C -0.387 174.214 174.700 -0.164 0.000 1.004 14 T CA 0.110 62.249 62.100 0.066 0.000 1.069 14 T CB 0.194 69.159 68.868 0.162 0.000 1.005 14 T HN 0.304 nan 8.240 nan 0.000 0.472 15 Y N 0.694 121.059 120.300 0.108 0.000 2.512 15 Y HA 0.635 5.259 4.550 0.124 0.000 0.348 15 Y C -0.144 175.784 175.900 0.047 0.000 0.990 15 Y CA -1.060 57.084 58.100 0.073 0.000 1.033 15 Y CB 2.048 40.537 38.460 0.049 0.000 1.259 15 Y HN -0.093 nan 8.280 nan 0.000 0.461 16 S N 0.921 116.734 115.700 0.188 0.000 2.607 16 S HA 0.705 5.252 4.470 0.129 0.000 0.303 16 S C -1.398 173.259 174.600 0.094 0.000 1.086 16 S CA -0.671 57.593 58.200 0.108 0.000 0.995 16 S CB 1.880 65.116 63.200 0.059 0.000 1.084 16 S HN 0.731 nan 8.310 nan 0.000 0.507 17 C N 2.186 121.519 119.300 0.055 0.000 2.701 17 C HA 0.782 5.319 4.460 0.129 0.000 0.336 17 C C -0.832 174.166 174.990 0.012 0.000 1.123 17 C CA -0.326 58.711 59.018 0.033 0.000 1.326 17 C CB 0.495 28.254 27.740 0.032 0.000 1.833 17 C HN 0.741 nan 8.230 nan 0.000 0.473 18 V N 5.736 125.646 119.914 -0.006 0.000 2.540 18 V HA 0.944 5.141 4.120 0.129 0.000 0.302 18 V C 0.233 176.301 176.094 -0.043 0.000 1.035 18 V CA 0.669 62.959 62.300 -0.017 0.000 0.873 18 V CB 1.656 33.472 31.823 -0.012 0.000 0.992 18 V HN 1.232 nan 8.190 nan 0.000 0.428 19 G N 3.848 112.622 108.800 -0.042 0.000 2.519 19 G HA2 0.652 4.689 3.960 0.129 0.000 0.307 19 G HA3 0.652 4.689 3.960 0.129 0.000 0.307 19 G C -1.702 173.164 174.900 -0.056 0.000 1.266 19 G CA -0.595 44.461 45.100 -0.073 0.000 0.970 19 G HN 1.024 nan 8.290 nan 0.000 0.481 20 V N 2.091 121.963 119.914 -0.070 0.000 2.531 20 V HA 0.626 4.823 4.120 0.129 0.000 0.301 20 V C -1.317 174.747 176.094 -0.050 0.000 1.034 20 V CA -1.063 61.222 62.300 -0.026 0.000 0.865 20 V CB 1.473 33.302 31.823 0.010 0.000 0.995 20 V HN 0.656 nan 8.190 nan 0.000 0.424 21 F N 7.484 127.347 119.950 -0.145 0.000 2.434 21 F HA 0.553 5.156 4.527 0.128 0.000 0.358 21 F C 0.319 176.038 175.800 -0.137 0.000 1.136 21 F CA 0.248 58.155 58.000 -0.155 0.000 1.157 21 F CB 0.420 39.338 39.000 -0.137 0.000 1.167 21 F HN 0.668 nan 8.300 nan 0.000 0.539 22 Q N 4.220 123.763 119.800 -0.429 0.000 2.340 22 Q HA 0.341 4.758 4.340 0.129 0.000 0.276 22 Q C -0.689 174.981 176.000 -0.551 0.000 1.048 22 Q CA -1.041 54.504 55.803 -0.431 0.000 0.832 22 Q CB 1.472 29.907 28.738 -0.504 0.000 1.373 22 Q HN 0.607 nan 8.270 nan 0.000 0.409 23 H N 0.833 119.817 119.070 -0.143 0.000 2.741 23 H HA -0.202 4.431 4.556 0.129 0.000 0.305 23 H C 0.960 176.164 175.328 -0.207 0.000 1.169 23 H CA 1.502 57.472 56.048 -0.129 0.000 1.144 23 H CB -1.970 27.735 29.762 -0.095 0.000 1.397 23 H HN 1.528 nan 8.280 nan 0.000 0.409 24 G N -0.653 108.004 108.800 -0.238 0.000 2.153 24 G HA2 -0.336 3.701 3.960 0.129 0.000 0.252 24 G HA3 -0.336 3.701 3.960 0.129 0.000 0.252 24 G C 0.219 174.706 174.900 -0.689 0.000 0.994 24 G CA 0.951 45.861 45.100 -0.317 0.000 0.698 24 G HN 0.792 nan 8.290 nan 0.000 0.521 25 K N -0.600 119.192 120.400 -1.014 0.000 2.502 25 K HA 0.609 5.006 4.320 0.129 0.000 0.257 25 K C -0.195 175.933 176.600 -0.787 0.000 0.938 25 K CA -0.861 55.020 56.287 -0.676 0.000 0.819 25 K CB 2.183 34.505 32.500 -0.297 0.000 1.333 25 K HN 0.062 nan 8.250 nan 0.000 0.434 26 V N 2.877 122.483 119.914 -0.514 0.000 2.455 26 V HA 0.174 4.371 4.120 0.129 0.000 0.273 26 V C -0.265 175.655 176.094 -0.291 0.000 1.045 26 V CA -0.257 61.770 62.300 -0.454 0.000 0.976 26 V CB 1.016 32.307 31.823 -0.886 0.000 0.993 26 V HN 0.691 nan 8.190 nan 0.000 0.475 27 E N 4.867 124.925 120.200 -0.235 0.000 2.081 27 E HA 0.371 4.798 4.350 0.129 0.000 0.276 27 E C -0.573 175.911 176.600 -0.194 0.000 0.950 27 E CA -0.512 55.776 56.400 -0.187 0.000 0.776 27 E CB 0.671 30.272 29.700 -0.166 0.000 1.094 27 E HN 0.433 nan 8.360 nan 0.000 0.402 28 I N 6.059 126.540 120.570 -0.149 0.000 2.436 28 I HA 0.115 4.362 4.170 0.129 0.000 0.289 28 I C 0.376 176.372 176.117 -0.202 0.000 1.083 28 I CA -0.117 61.108 61.300 -0.124 0.000 1.372 28 I CB 0.024 37.998 38.000 -0.044 0.000 1.408 28 I HN 0.550 nan 8.210 nan 0.000 0.516 29 I N 5.867 126.306 120.570 -0.218 0.000 2.352 29 I HA 0.271 4.518 4.170 0.129 0.000 0.290 29 I C 0.836 176.846 176.117 -0.180 0.000 1.036 29 I CA -0.404 60.709 61.300 -0.312 0.000 1.336 29 I CB 1.167 39.006 38.000 -0.268 0.000 1.407 29 I HN 0.608 nan 8.210 nan 0.000 0.497 30 A N 5.876 128.585 122.820 -0.185 0.000 2.425 30 A HA 0.300 4.697 4.320 0.129 0.000 0.249 30 A C 0.209 177.765 177.584 -0.046 0.000 1.084 30 A CA -0.567 51.416 52.037 -0.090 0.000 0.781 30 A CB 0.110 19.066 19.000 -0.073 0.000 1.019 30 A HN 0.853 nan 8.150 nan 0.000 0.490 31 N N 1.116 119.804 118.700 -0.020 0.000 2.328 31 N HA 0.011 4.828 4.740 0.129 0.000 0.277 31 N C 0.691 176.204 175.510 0.005 0.000 1.286 31 N CA 0.070 53.119 53.050 -0.002 0.000 0.949 31 N CB 0.112 38.600 38.487 0.002 0.000 1.136 31 N HN 0.656 nan 8.380 nan 0.000 0.550 32 D N -1.724 118.680 120.400 0.008 0.000 2.263 32 D HA -0.203 4.514 4.640 0.129 0.000 0.208 32 D C 0.586 176.888 176.300 0.004 0.000 0.971 32 D CA 1.134 55.139 54.000 0.009 0.000 0.867 32 D CB -0.098 40.706 40.800 0.006 0.000 0.929 32 D HN 0.442 nan 8.370 nan 0.000 0.492 33 Q N -0.165 119.635 119.800 -0.001 0.000 2.403 33 Q HA 0.164 4.581 4.340 0.129 0.000 0.203 33 Q C 1.431 177.429 176.000 -0.004 0.000 0.932 33 Q CA 0.782 56.583 55.803 -0.003 0.000 0.945 33 Q CB 0.436 29.170 28.738 -0.007 0.000 1.045 33 Q HN 0.602 nan 8.270 nan 0.000 0.511 34 G N 1.636 110.434 108.800 -0.004 0.000 2.136 34 G HA2 -0.203 3.834 3.960 0.129 0.000 0.242 34 G HA3 -0.203 3.834 3.960 0.129 0.000 0.242 34 G C -0.107 174.783 174.900 -0.016 0.000 0.989 34 G CA -0.105 44.990 45.100 -0.009 0.000 0.682 34 G HN 0.245 nan 8.290 nan 0.000 0.522 35 N N -0.215 118.478 118.700 -0.013 0.000 2.421 35 N HA 0.437 5.254 4.740 0.129 0.000 0.285 35 N C 1.223 176.720 175.510 -0.021 0.000 1.027 35 N CA -0.546 52.496 53.050 -0.014 0.000 0.918 35 N CB 1.120 39.610 38.487 0.005 0.000 1.152 35 N HN 0.305 nan 8.380 nan 0.000 0.485 36 R N -0.395 120.084 120.500 -0.034 0.000 2.299 36 R HA 0.028 4.445 4.340 0.129 0.000 0.197 36 R C 0.492 176.779 176.300 -0.022 0.000 0.971 36 R CA 0.532 56.606 56.100 -0.042 0.000 1.030 36 R CB 0.048 30.317 30.300 -0.052 0.000 0.932 36 R HN 0.608 nan 8.270 nan 0.000 0.477 37 T N -2.672 111.878 114.554 -0.007 0.000 2.907 37 T HA 0.472 4.899 4.350 0.129 0.000 0.292 37 T C -0.261 174.527 174.700 0.146 0.000 1.043 37 T CA -0.762 61.372 62.100 0.057 0.000 1.003 37 T CB 2.657 71.531 68.868 0.011 0.000 1.084 37 T HN -0.236 nan 8.240 nan 0.000 0.483 38 T N 3.615 118.288 114.554 0.200 0.000 2.841 38 T HA 0.558 4.985 4.350 0.129 0.000 0.285 38 T C -2.844 171.941 174.700 0.142 0.000 0.991 38 T CA -1.245 60.944 62.100 0.147 0.000 0.966 38 T CB 1.547 70.451 68.868 0.061 0.000 0.962 38 T HN 0.444 nan 8.240 nan 0.000 0.438 39 P HA 0.145 nan 4.420 nan 0.000 0.264 39 P C -0.213 177.089 177.300 0.003 0.000 1.193 39 P CA -0.163 62.778 63.100 -0.265 0.000 0.763 39 P CB 0.306 31.767 31.700 -0.399 0.000 0.810 40 S N 2.530 118.266 115.700 0.059 0.000 4.069 40 S HA 0.167 4.714 4.470 0.129 0.000 0.192 40 S C -0.436 174.182 174.600 0.030 0.000 1.441 40 S CA 0.183 58.408 58.200 0.042 0.000 0.994 40 S CB -1.279 61.922 63.200 0.002 0.000 1.456 40 S HN 0.317 nan 8.310 nan 0.000 0.458 41 Y N -0.027 120.186 120.300 -0.145 0.000 2.462 41 Y HA 0.588 5.214 4.550 0.127 0.000 0.346 41 Y C -0.105 175.673 175.900 -0.204 0.000 0.976 41 Y CA -1.089 56.923 58.100 -0.148 0.000 1.044 41 Y CB 1.610 39.977 38.460 -0.154 0.000 1.230 41 Y HN 0.007 nan 8.280 nan 0.000 0.455 42 V N 2.436 122.254 119.914 -0.160 0.000 2.638 42 V HA 0.875 5.072 4.120 0.129 0.000 0.306 42 V C -0.759 175.060 176.094 -0.457 0.000 1.052 42 V CA -0.978 61.101 62.300 -0.368 0.000 0.885 42 V CB 1.621 33.172 31.823 -0.453 0.000 0.999 42 V HN 0.846 nan 8.190 nan 0.000 0.424 43 A N 4.221 126.695 122.820 -0.577 0.000 2.371 43 A HA 0.951 5.348 4.320 0.129 0.000 0.311 43 A C -1.315 175.855 177.584 -0.690 0.000 1.068 43 A CA -0.380 51.395 52.037 -0.438 0.000 0.744 43 A CB 1.016 19.921 19.000 -0.159 0.000 1.239 43 A HN 0.621 nan 8.150 nan 0.000 0.435 44 F N 1.491 121.381 119.950 -0.100 0.000 2.444 44 F HA 0.601 5.205 4.527 0.127 0.000 0.342 44 F C 1.124 176.965 175.800 0.069 0.000 1.121 44 F CA -0.064 57.890 58.000 -0.078 0.000 0.997 44 F CB 2.428 41.348 39.000 -0.133 0.000 1.130 44 F HN 0.736 nan 8.300 nan 0.000 0.454 45 T N -2.433 112.291 114.554 0.283 0.000 2.644 45 T HA 0.292 4.719 4.350 0.129 0.000 0.253 45 T C 0.629 175.458 174.700 0.215 0.000 0.910 45 T CA -0.435 61.785 62.100 0.201 0.000 1.066 45 T CB 0.961 69.901 68.868 0.120 0.000 1.484 45 T HN 0.335 nan 8.240 nan 0.000 0.560 46 D N 0.633 121.112 120.400 0.132 0.000 2.149 46 D HA 0.027 4.745 4.640 0.129 0.000 0.201 46 D C 2.014 178.357 176.300 0.072 0.000 0.972 46 D CA 2.102 56.157 54.000 0.091 0.000 0.835 46 D CB -0.107 40.728 40.800 0.059 0.000 0.966 46 D HN 0.801 nan 8.370 nan 0.000 0.476 47 T N -3.380 111.227 114.554 0.088 0.000 2.966 47 T HA 0.142 4.569 4.350 0.129 0.000 0.254 47 T C 0.521 175.282 174.700 0.101 0.000 0.961 47 T CA -0.480 61.654 62.100 0.057 0.000 0.915 47 T CB 0.801 69.691 68.868 0.037 0.000 1.186 47 T HN 0.203 nan 8.240 nan 0.000 0.505 48 E N 0.551 120.854 120.200 0.172 0.000 2.408 48 E HA 0.484 4.911 4.350 0.129 0.000 0.275 48 E C -1.421 175.309 176.600 0.216 0.000 0.935 48 E CA -1.167 55.347 56.400 0.189 0.000 0.775 48 E CB 2.129 31.875 29.700 0.076 0.000 1.277 48 E HN 0.071 nan 8.360 nan 0.000 0.455 49 R N 2.252 122.822 120.500 0.118 0.000 2.207 49 R HA 0.388 4.805 4.340 0.129 0.000 0.334 49 R C -0.795 175.375 176.300 -0.216 0.000 1.013 49 R CA -0.427 55.539 56.100 -0.223 0.000 0.858 49 R CB 0.490 30.606 30.300 -0.305 0.000 1.094 49 R HN 0.489 nan 8.270 nan 0.000 0.457 50 L N 6.097 127.149 121.223 -0.286 0.000 2.322 50 L HA 0.559 4.976 4.340 0.129 0.000 0.279 50 L C -0.264 176.459 176.870 -0.245 0.000 1.036 50 L CA -0.735 53.983 54.840 -0.202 0.000 0.807 50 L CB 1.756 43.732 42.059 -0.138 0.000 1.226 50 L HN 0.513 nan 8.230 nan 0.000 0.433 51 I N 1.631 122.102 120.570 -0.165 0.000 2.545 51 I HA 0.709 4.956 4.170 0.129 0.000 0.292 51 I C 0.663 176.729 176.117 -0.084 0.000 1.040 51 I CA -0.334 60.882 61.300 -0.141 0.000 1.068 51 I CB 1.796 39.716 38.000 -0.133 0.000 1.251 51 I HN 0.831 nan 8.210 nan 0.000 0.424 52 G N 4.776 113.542 108.800 -0.056 0.000 2.520 52 G HA2 -0.238 3.799 3.960 0.129 0.000 0.248 52 G HA3 -0.238 3.799 3.960 0.129 0.000 0.248 52 G C 0.377 175.227 174.900 -0.085 0.000 1.161 52 G CA 0.262 45.334 45.100 -0.046 0.000 0.946 52 G HN 0.544 nan 8.290 nan 0.000 0.565 53 D N 1.005 121.362 120.400 -0.073 0.000 2.144 53 D HA 0.085 4.802 4.640 0.129 0.000 0.200 53 D C 2.789 179.032 176.300 -0.095 0.000 0.978 53 D CA 1.934 55.881 54.000 -0.088 0.000 0.833 53 D CB -0.554 40.218 40.800 -0.046 0.000 0.961 53 D HN 0.746 nan 8.370 nan 0.000 0.470 54 A N 1.074 123.850 122.820 -0.074 0.000 1.933 54 A HA -0.029 4.369 4.320 0.129 0.000 0.218 54 A C 2.293 179.829 177.584 -0.080 0.000 1.175 54 A CA 1.960 53.956 52.037 -0.067 0.000 0.628 54 A CB -0.419 18.547 19.000 -0.057 0.000 0.814 54 A HN 0.240 nan 8.150 nan 0.000 0.444 55 A N -0.696 122.069 122.820 -0.091 0.000 1.930 55 A HA -0.039 4.358 4.320 0.129 0.000 0.215 55 A C 2.117 179.648 177.584 -0.088 0.000 1.176 55 A CA 1.635 53.628 52.037 -0.073 0.000 0.632 55 A CB -0.311 18.656 19.000 -0.055 0.000 0.819 55 A HN 0.463 nan 8.150 nan 0.000 0.445 56 K N -0.390 119.861 120.400 -0.249 0.000 2.228 56 K HA -0.072 4.326 4.320 0.129 0.000 0.202 56 K C 1.322 177.761 176.600 -0.268 0.000 1.051 56 K CA 0.859 56.846 56.287 -0.500 0.000 0.960 56 K CB -0.088 31.890 32.500 -0.871 0.000 0.743 56 K HN 0.356 nan 8.250 nan 0.000 0.458 57 N N 1.527 120.127 118.700 -0.166 0.000 2.244 57 N HA -0.158 4.660 4.740 0.129 0.000 0.183 57 N C 1.120 176.593 175.510 -0.062 0.000 1.016 57 N CA 1.086 54.076 53.050 -0.100 0.000 0.866 57 N CB 0.048 38.493 38.487 -0.071 0.000 0.980 57 N HN 0.382 nan 8.380 nan 0.000 0.430 58 Q N -0.231 119.540 119.800 -0.049 0.000 2.201 58 Q HA 0.234 4.651 4.340 0.129 0.000 0.217 58 Q C 1.250 177.258 176.000 0.013 0.000 0.860 58 Q CA 0.002 55.797 55.803 -0.013 0.000 0.984 58 Q CB -0.104 28.632 28.738 -0.004 0.000 1.095 58 Q HN -0.056 nan 8.270 nan 0.000 0.477 59 V N 0.318 120.233 119.914 0.002 0.000 2.407 59 V HA -0.213 3.984 4.120 0.129 0.000 0.248 59 V C 2.039 178.174 176.094 0.067 0.000 1.055 59 V CA 2.099 64.432 62.300 0.055 0.000 1.049 59 V CB -0.523 31.321 31.823 0.034 0.000 0.662 59 V HN 0.601 nan 8.190 nan 0.000 0.455 60 A N -0.657 122.186 122.820 0.038 0.000 2.015 60 A HA -0.116 4.281 4.320 0.129 0.000 0.219 60 A C 1.980 179.595 177.584 0.053 0.000 1.163 60 A CA 1.972 54.037 52.037 0.046 0.000 0.646 60 A CB -0.423 18.594 19.000 0.028 0.000 0.806 60 A HN 0.608 nan 8.150 nan 0.000 0.448 61 M N -1.179 118.449 119.600 0.047 0.000 2.495 61 M HA 0.209 4.766 4.480 0.129 0.000 0.237 61 M C 0.308 176.647 176.300 0.065 0.000 1.131 61 M CA 0.327 55.656 55.300 0.049 0.000 1.032 61 M CB 0.382 33.004 32.600 0.036 0.000 1.513 61 M HN 0.222 nan 8.290 nan 0.000 0.488 62 N N -0.678 118.072 118.700 0.083 0.000 2.635 62 N HA 0.188 5.005 4.740 0.129 0.000 0.252 62 N C -2.471 173.126 175.510 0.144 0.000 1.589 62 N CA -0.854 52.259 53.050 0.106 0.000 0.828 62 N CB 0.607 39.152 38.487 0.097 0.000 1.403 62 N HN -0.156 nan 8.380 nan 0.000 0.518 63 P HA -0.096 nan 4.420 nan 0.000 0.215 63 P C 1.505 178.968 177.300 0.272 0.000 1.157 63 P CA 1.520 64.750 63.100 0.217 0.000 0.863 63 P CB 0.099 31.913 31.700 0.191 0.000 0.787 64 T N -3.707 110.981 114.554 0.223 0.000 2.962 64 T HA -0.052 4.375 4.350 0.129 0.000 0.270 64 T C 1.274 176.122 174.700 0.247 0.000 1.088 64 T CA 1.275 63.520 62.100 0.242 0.000 1.127 64 T CB -1.030 67.941 68.868 0.171 0.000 0.883 64 T HN -0.047 nan 8.240 nan 0.000 0.493 65 N N 0.609 119.435 118.700 0.210 0.000 2.203 65 N HA 0.196 5.013 4.740 0.129 0.000 0.207 65 N C -0.718 174.919 175.510 0.211 0.000 1.130 65 N CA 0.047 53.225 53.050 0.213 0.000 0.861 65 N CB 0.835 39.450 38.487 0.215 0.000 1.005 65 N HN 0.351 nan 8.380 nan 0.000 0.507 66 T N 0.504 115.160 114.554 0.170 0.000 2.756 66 T HA 0.386 4.813 4.350 0.129 0.000 0.290 66 T C -0.104 174.558 174.700 -0.062 0.000 0.985 66 T CA -0.484 61.681 62.100 0.108 0.000 0.955 66 T CB 1.755 70.747 68.868 0.206 0.000 0.930 66 T HN -0.277 nan 8.240 nan 0.000 0.451 67 V N 5.994 125.712 119.914 -0.328 0.000 2.407 67 V HA 0.692 4.889 4.120 0.129 0.000 0.278 67 V C -0.308 175.353 176.094 -0.722 0.000 1.037 67 V CA -0.604 61.144 62.300 -0.921 0.000 0.900 67 V CB 0.002 31.404 31.823 -0.702 0.000 0.983 67 V HN 0.862 nan 8.190 nan 0.000 0.459 68 F N 1.007 120.325 119.950 -1.052 0.000 2.692 68 F HA 0.778 5.378 4.527 0.123 0.000 0.320 68 F C 0.169 175.603 175.800 -0.610 0.000 1.123 68 F CA -1.207 56.235 58.000 -0.930 0.000 0.961 68 F CB 1.348 39.487 39.000 -1.434 0.000 1.383 68 F HN 0.375 nan 8.300 nan 0.000 0.483 69 D N -0.225 120.007 120.400 -0.280 0.000 3.068 69 D HA -0.171 4.546 4.640 0.129 0.000 0.218 69 D C 1.144 177.300 176.300 -0.239 0.000 1.145 69 D CA 0.934 54.829 54.000 -0.176 0.000 0.896 69 D CB -1.146 39.507 40.800 -0.244 0.000 1.105 69 D HN 0.916 nan 8.370 nan 0.000 0.423 70 A N 0.089 122.765 122.820 -0.239 0.000 2.067 70 A HA -0.146 4.251 4.320 0.129 0.000 0.219 70 A C 2.012 179.599 177.584 0.005 0.000 1.158 70 A CA 1.929 53.873 52.037 -0.155 0.000 0.661 70 A CB -0.212 18.698 19.000 -0.149 0.000 0.801 70 A HN 0.307 nan 8.150 nan 0.000 0.452 71 K N -0.148 120.290 120.400 0.063 0.000 2.283 71 K HA -0.074 4.323 4.320 0.129 0.000 0.202 71 K C 1.976 178.733 176.600 0.261 0.000 1.048 71 K CA 1.067 57.464 56.287 0.183 0.000 0.948 71 K CB -0.135 32.471 32.500 0.176 0.000 0.742 71 K HN 0.441 nan 8.250 nan 0.000 0.458 72 R N -0.186 120.456 120.500 0.237 0.000 2.193 72 R HA 0.029 4.446 4.340 0.129 0.000 0.213 72 R C 1.798 178.252 176.300 0.257 0.000 1.055 72 R CA 0.771 57.053 56.100 0.304 0.000 0.995 72 R CB 0.081 30.654 30.300 0.457 0.000 0.893 72 R HN 0.226 nan 8.270 nan 0.000 0.459 73 L N -0.079 121.262 121.223 0.198 0.000 2.470 73 L HA 0.196 4.613 4.340 0.129 0.000 0.219 73 L C 1.027 177.939 176.870 0.070 0.000 1.071 73 L CA -0.248 54.690 54.840 0.163 0.000 0.850 73 L CB 0.284 42.443 42.059 0.168 0.000 1.040 73 L HN 0.082 nan 8.230 nan 0.000 0.475 74 I N 1.190 121.781 120.570 0.034 0.000 2.821 74 I HA -0.050 4.197 4.170 0.129 0.000 0.294 74 I C 1.365 177.388 176.117 -0.156 0.000 1.210 74 I CA 1.196 62.477 61.300 -0.032 0.000 1.430 74 I CB 0.450 38.452 38.000 0.003 0.000 1.356 74 I HN 0.437 nan 8.210 nan 0.000 0.563 75 G N 5.804 114.528 108.800 -0.126 0.000 2.184 75 G HA2 -0.299 3.738 3.960 0.129 0.000 0.264 75 G HA3 -0.299 3.738 3.960 0.129 0.000 0.264 75 G C 0.367 175.195 174.900 -0.120 0.000 0.975 75 G CA 0.088 45.091 45.100 -0.162 0.000 0.642 75 G HN 0.632 nan 8.290 nan 0.000 0.536 76 R N -0.037 120.423 120.500 -0.067 0.000 2.598 76 R HA 0.620 5.037 4.340 0.129 0.000 0.279 76 R C 0.463 176.778 176.300 0.025 0.000 0.984 76 R CA -1.051 55.035 56.100 -0.023 0.000 0.999 76 R CB 0.843 31.143 30.300 -0.000 0.000 1.114 76 R HN 0.069 nan 8.270 nan 0.000 0.493 77 R N 1.257 121.776 120.500 0.033 0.000 2.582 77 R HA 0.021 4.439 4.340 0.129 0.000 0.271 77 R C 0.998 177.375 176.300 0.128 0.000 1.078 77 R CA -0.088 56.060 56.100 0.081 0.000 1.127 77 R CB 0.160 30.495 30.300 0.059 0.000 1.038 77 R HN 0.624 nan 8.270 nan 0.000 0.500 78 F N 1.482 121.454 119.950 0.036 0.000 2.171 78 F HA -0.179 4.429 4.527 0.134 0.000 0.300 78 F C 1.179 176.998 175.800 0.031 0.000 1.090 78 F CA 1.758 59.786 58.000 0.046 0.000 1.293 78 F CB 0.230 39.259 39.000 0.047 0.000 1.013 78 F HN 0.451 nan 8.300 nan 0.000 0.486 79 D N 0.189 120.639 120.400 0.082 0.000 2.349 79 D HA -0.077 4.640 4.640 0.129 0.000 0.224 79 D C 0.175 176.441 176.300 -0.056 0.000 1.029 79 D CA 0.294 54.287 54.000 -0.012 0.000 0.879 79 D CB -0.717 40.128 40.800 0.075 0.000 0.906 79 D HN 0.296 nan 8.370 nan 0.000 0.528 80 D N 0.662 121.030 120.400 -0.054 0.000 2.586 80 D HA -0.068 4.649 4.640 0.129 0.000 0.234 80 D C 1.304 177.552 176.300 -0.087 0.000 1.132 80 D CA 0.050 54.019 54.000 -0.052 0.000 0.860 80 D CB 1.187 41.967 40.800 -0.033 0.000 1.159 80 D HN 0.040 nan 8.370 nan 0.000 0.490 81 A N 4.021 126.803 122.820 -0.062 0.000 1.917 81 A HA -0.200 4.198 4.320 0.129 0.000 0.219 81 A C 2.429 179.966 177.584 -0.078 0.000 1.182 81 A CA 1.634 53.630 52.037 -0.069 0.000 0.633 81 A CB -0.608 18.365 19.000 -0.046 0.000 0.819 81 A HN 0.558 nan 8.150 nan 0.000 0.448 82 V N -0.454 119.429 119.914 -0.052 0.000 2.287 82 V HA -0.268 3.929 4.120 0.129 0.000 0.248 82 V C 2.579 178.629 176.094 -0.072 0.000 1.053 82 V CA 2.102 64.381 62.300 -0.036 0.000 1.027 82 V CB -0.854 30.974 31.823 0.009 0.000 0.646 82 V HN 0.392 nan 8.190 nan 0.000 0.447 83 V N -0.352 119.511 119.914 -0.085 0.000 2.332 83 V HA -0.278 3.919 4.120 0.129 0.000 0.248 83 V C 2.568 178.509 176.094 -0.256 0.000 1.055 83 V CA 1.890 64.117 62.300 -0.122 0.000 1.038 83 V CB -0.657 31.080 31.823 -0.143 0.000 0.651 83 V HN 0.567 nan 8.190 nan 0.000 0.450 84 Q N -0.717 118.917 119.800 -0.276 0.000 2.172 84 Q HA -0.099 4.319 4.340 0.129 0.000 0.200 84 Q C 2.531 178.380 176.000 -0.252 0.000 0.964 84 Q CA 1.782 57.410 55.803 -0.292 0.000 0.855 84 Q CB -0.415 28.178 28.738 -0.242 0.000 0.918 84 Q HN 0.665 nan 8.270 nan 0.000 0.444 85 S N 0.477 116.049 115.700 -0.214 0.000 2.439 85 S HA -0.073 4.474 4.470 0.129 0.000 0.224 85 S C 1.240 175.702 174.600 -0.229 0.000 1.029 85 S CA 0.583 58.670 58.200 -0.187 0.000 0.946 85 S CB 0.153 63.290 63.200 -0.105 0.000 0.797 85 S HN 0.130 nan 8.310 nan 0.000 0.504 86 D N 1.395 121.609 120.400 -0.311 0.000 2.117 86 D HA -0.038 4.680 4.640 0.129 0.000 0.198 86 D C 1.846 177.431 176.300 -1.192 0.000 0.982 86 D CA 0.888 54.556 54.000 -0.554 0.000 0.828 86 D CB -0.436 40.002 40.800 -0.603 0.000 0.967 86 D HN 0.392 nan 8.370 nan 0.000 0.464 87 M N 0.561 119.526 119.600 -1.059 0.000 2.331 87 M HA -0.181 4.376 4.480 0.129 0.000 0.260 87 M C 1.124 177.125 176.300 -0.497 0.000 1.072 87 M CA 1.211 56.064 55.300 -0.745 0.000 1.065 87 M CB 0.141 32.539 32.600 -0.337 0.000 1.392 87 M HN -0.114 nan 8.290 nan 0.000 0.427 88 K N -1.183 118.934 120.400 -0.471 0.000 2.486 88 K HA -0.050 4.347 4.320 0.129 0.000 0.194 88 K C 1.055 177.360 176.600 -0.491 0.000 1.033 88 K CA 0.811 56.850 56.287 -0.412 0.000 1.004 88 K CB -0.343 31.911 32.500 -0.409 0.000 0.798 88 K HN 0.597 nan 8.250 nan 0.000 0.495 89 H N -1.287 117.509 119.070 -0.456 0.000 2.592 89 H HA 0.061 4.696 4.556 0.132 0.000 0.265 89 H C -0.121 175.204 175.328 -0.006 0.000 0.955 89 H CA 0.050 55.942 56.048 -0.259 0.000 1.175 89 H CB 0.414 30.007 29.762 -0.282 0.000 1.433 89 H HN 0.064 nan 8.280 nan 0.000 0.537 90 W N 2.753 124.000 121.300 -0.088 0.000 2.478 90 W HA 0.275 5.013 4.660 0.131 0.000 0.318 90 W C -1.726 174.650 176.519 -0.239 0.000 1.062 90 W CA -2.943 54.219 57.345 -0.305 0.000 1.210 90 W CB 0.736 29.572 29.460 -1.040 0.000 1.325 90 W HN -0.019 nan 8.180 nan 0.000 0.496 91 P HA -0.011 nan 4.420 nan 0.000 0.245 91 P C 0.109 177.529 177.300 0.200 0.000 1.206 91 P CA 0.408 63.629 63.100 0.200 0.000 0.781 91 P CB 0.060 31.935 31.700 0.291 0.000 0.994 92 F N -0.891 119.158 119.950 0.165 0.000 2.380 92 F HA 0.642 5.245 4.527 0.127 0.000 0.319 92 F C 0.431 176.299 175.800 0.113 0.000 1.113 92 F CA -1.745 56.313 58.000 0.096 0.000 1.056 92 F CB 0.138 39.145 39.000 0.012 0.000 1.289 92 F HN -0.408 nan 8.300 nan 0.000 0.515 93 M N 2.005 121.751 119.600 0.242 0.000 2.300 93 M HA 0.543 5.101 4.480 0.129 0.000 0.348 93 M C -1.195 175.234 176.300 0.215 0.000 1.151 93 M CA -0.754 54.634 55.300 0.146 0.000 1.046 93 M CB 1.930 34.603 32.600 0.121 0.000 1.647 93 M HN 0.461 nan 8.290 nan 0.000 0.451 94 V N 3.593 123.624 119.914 0.195 0.000 2.628 94 V HA 0.673 4.871 4.120 0.129 0.000 0.306 94 V C -0.529 175.750 176.094 0.309 0.000 1.045 94 V CA -0.795 61.679 62.300 0.290 0.000 0.905 94 V CB 1.991 34.037 31.823 0.371 0.000 0.997 94 V HN 0.635 nan 8.190 nan 0.000 0.436 95 V N 2.749 122.804 119.914 0.235 0.000 2.962 95 V HA 0.532 4.729 4.120 0.129 0.000 0.313 95 V C -0.486 175.409 176.094 -0.332 0.000 1.099 95 V CA -0.770 61.516 62.300 -0.023 0.000 0.971 95 V CB 2.502 34.293 31.823 -0.054 0.000 1.028 95 V HN 0.941 nan 8.190 nan 0.000 0.430 96 N N 2.470 120.621 118.700 -0.915 0.000 2.498 96 N HA 0.379 5.196 4.740 0.129 0.000 0.287 96 N C -1.257 174.042 175.510 -0.352 0.000 1.097 96 N CA -0.057 52.426 53.050 -0.944 0.000 0.973 96 N CB 1.548 39.252 38.487 -1.304 0.000 1.153 96 N HN 0.810 nan 8.380 nan 0.000 0.472 97 D N 1.740 122.040 120.400 -0.165 0.000 2.351 97 D HA 0.415 5.132 4.640 0.129 0.000 0.235 97 D C -0.557 175.752 176.300 0.016 0.000 1.331 97 D CA 0.168 54.132 54.000 -0.060 0.000 0.959 97 D CB -0.119 40.662 40.800 -0.032 0.000 1.432 97 D HN 0.653 nan 8.370 nan 0.000 0.544 98 A N 2.532 125.344 122.820 -0.013 0.000 2.887 98 A HA 0.156 4.553 4.320 0.129 0.000 0.257 98 A C 1.721 179.316 177.584 0.020 0.000 1.372 98 A CA 1.522 53.563 52.037 0.008 0.000 0.879 98 A CB -1.991 17.025 19.000 0.027 0.000 1.082 98 A HN 1.936 nan 8.150 nan 0.000 0.703 99 G N -1.917 106.896 108.800 0.021 0.000 2.213 99 G HA2 -0.118 3.920 3.960 0.129 0.000 0.226 99 G HA3 -0.118 3.920 3.960 0.129 0.000 0.226 99 G C 0.029 174.998 174.900 0.115 0.000 0.992 99 G CA 0.865 46.004 45.100 0.064 0.000 0.632 99 G HN 2.155 nan 8.290 nan 0.000 0.511 100 R N 0.603 121.169 120.500 0.110 0.000 2.589 100 R HA 0.700 5.118 4.340 0.129 0.000 0.293 100 R C -2.921 173.524 176.300 0.241 0.000 0.963 100 R CA -2.117 54.078 56.100 0.157 0.000 0.905 100 R CB 2.354 32.692 30.300 0.064 0.000 1.144 100 R HN 0.140 nan 8.270 nan 0.000 0.459 101 P HA 0.126 nan 4.420 nan 0.000 0.271 101 P C -1.218 176.271 177.300 0.313 0.000 1.218 101 P CA -0.255 63.089 63.100 0.407 0.000 0.780 101 P CB 0.912 32.851 31.700 0.398 0.000 0.901 102 K N 1.004 121.539 120.400 0.226 0.000 2.501 102 K HA 0.372 4.769 4.320 0.129 0.000 0.252 102 K C -0.520 176.156 176.600 0.127 0.000 0.934 102 K CA -1.096 55.260 56.287 0.115 0.000 0.797 102 K CB 2.602 35.062 32.500 -0.066 0.000 1.270 102 K HN 0.304 nan 8.250 nan 0.000 0.431 103 V N -0.007 119.978 119.914 0.118 0.000 2.732 103 V HA 0.365 4.562 4.120 0.129 0.000 0.297 103 V C -0.402 175.726 176.094 0.057 0.000 1.060 103 V CA -0.383 62.004 62.300 0.146 0.000 1.038 103 V CB 1.371 33.248 31.823 0.089 0.000 1.003 103 V HN 0.865 nan 8.190 nan 0.000 0.481 104 Q N 3.750 123.600 119.800 0.083 0.000 2.310 104 Q HA 0.721 5.138 4.340 0.129 0.000 0.270 104 Q C -1.387 174.621 176.000 0.013 0.000 1.025 104 Q CA -0.664 55.143 55.803 0.007 0.000 0.772 104 Q CB 2.194 30.938 28.738 0.010 0.000 1.253 104 Q HN 1.267 nan 8.270 nan 0.000 0.450 105 V N 0.372 120.244 119.914 -0.069 0.000 3.049 105 V HA 0.547 4.745 4.120 0.129 0.000 0.309 105 V C -1.029 175.046 176.094 -0.032 0.000 1.148 105 V CA -1.130 61.138 62.300 -0.054 0.000 0.990 105 V CB 2.041 33.757 31.823 -0.178 0.000 1.039 105 V HN 0.767 nan 8.190 nan 0.000 0.430 106 E N 2.534 122.763 120.200 0.048 0.000 2.003 106 E HA 0.276 4.703 4.350 0.129 0.000 0.279 106 E C -1.083 175.634 176.600 0.195 0.000 1.132 106 E CA -0.141 56.313 56.400 0.090 0.000 0.888 106 E CB 0.343 30.097 29.700 0.090 0.000 1.056 106 E HN 0.616 nan 8.360 nan 0.000 0.399 107 Y N 7.083 127.397 120.300 0.025 0.000 2.627 107 Y HA 0.041 4.669 4.550 0.130 0.000 0.347 107 Y C 0.849 176.798 175.900 0.083 0.000 1.099 107 Y CA -1.244 56.925 58.100 0.116 0.000 1.408 107 Y CB -0.798 37.741 38.460 0.131 0.000 1.247 107 Y HN 0.540 nan 8.280 nan 0.000 0.506 108 K N 1.857 122.378 120.400 0.201 0.000 1.770 108 K HA -0.360 4.037 4.320 0.129 0.000 0.116 108 K C 1.350 177.969 176.600 0.033 0.000 1.151 108 K CA 1.635 57.962 56.287 0.067 0.000 0.383 108 K CB -1.766 30.728 32.500 -0.011 0.000 0.607 108 K HN 0.626 nan 8.250 nan 0.000 0.907 109 G N 1.316 110.110 108.800 -0.009 0.000 2.479 109 G HA2 -0.029 4.009 3.960 0.129 0.000 0.220 109 G HA3 -0.029 4.009 3.960 0.129 0.000 0.220 109 G C 1.212 176.107 174.900 -0.009 0.000 1.115 109 G CA 2.083 47.176 45.100 -0.010 0.000 0.757 109 G HN 1.076 nan 8.290 nan 0.000 0.560 110 E N -0.815 119.379 120.200 -0.010 0.000 3.601 110 E HA 0.660 5.087 4.350 0.129 0.000 0.273 110 E C -0.253 176.353 176.600 0.010 0.000 1.368 110 E CA 0.042 56.438 56.400 -0.007 0.000 1.286 110 E CB 0.120 29.811 29.700 -0.015 0.000 1.383 110 E HN 0.083 nan 8.360 nan 0.000 0.746 111 T N 1.108 115.657 114.554 -0.008 0.000 3.313 111 T HA 0.383 4.811 4.350 0.129 0.000 0.333 111 T C -0.966 173.694 174.700 -0.066 0.000 0.904 111 T CA -0.491 61.598 62.100 -0.018 0.000 1.079 111 T CB 0.222 69.079 68.868 -0.018 0.000 1.017 111 T HN 0.422 nan 8.240 nan 0.000 0.471 112 K N 1.369 121.717 120.400 -0.086 0.000 2.156 112 K HA 0.832 5.230 4.320 0.129 0.000 0.250 112 K C -0.409 176.023 176.600 -0.281 0.000 0.955 112 K CA -0.840 55.326 56.287 -0.201 0.000 0.855 112 K CB 1.638 34.031 32.500 -0.178 0.000 1.101 112 K HN 0.371 nan 8.250 nan 0.000 0.434 113 S N 1.228 116.663 115.700 -0.442 0.000 2.526 113 S HA 0.602 5.149 4.470 0.129 0.000 0.293 113 S C -1.271 172.933 174.600 -0.661 0.000 1.092 113 S CA -0.774 57.196 58.200 -0.383 0.000 0.980 113 S CB 0.584 63.603 63.200 -0.302 0.000 1.048 113 S HN 0.338 nan 8.310 nan 0.000 0.483 114 F N 0.981 120.779 119.950 -0.253 0.000 2.556 114 F HA 0.447 5.051 4.527 0.128 0.000 0.314 114 F C -0.334 175.383 175.800 -0.138 0.000 1.106 114 F CA -0.943 56.929 58.000 -0.215 0.000 0.911 114 F CB 1.091 40.007 39.000 -0.141 0.000 1.190 114 F HN 0.542 nan 8.300 nan 0.000 0.448 115 Y N 3.173 123.557 120.300 0.140 0.000 2.497 115 Y HA 0.063 4.689 4.550 0.128 0.000 0.334 115 Y C -1.370 174.587 175.900 0.095 0.000 1.199 115 Y CA -1.340 56.816 58.100 0.093 0.000 1.425 115 Y CB 0.285 38.783 38.460 0.063 0.000 1.291 115 Y HN 0.452 nan 8.280 nan 0.000 0.562 116 P HA -0.276 nan 4.420 nan 0.000 0.217 116 P C 1.232 178.585 177.300 0.089 0.000 1.151 116 P CA 1.953 65.121 63.100 0.113 0.000 0.849 116 P CB 0.157 31.912 31.700 0.091 0.000 0.787 117 E N 0.335 120.601 120.200 0.110 0.000 2.208 117 E HA -0.193 4.234 4.350 0.129 0.000 0.193 117 E C 1.509 178.164 176.600 0.091 0.000 0.988 117 E CA 1.195 57.641 56.400 0.077 0.000 0.828 117 E CB -0.777 28.952 29.700 0.048 0.000 0.763 117 E HN 0.365 nan 8.360 nan 0.000 0.478 118 E N 0.917 121.210 120.200 0.155 0.000 2.072 118 E HA -0.081 4.346 4.350 0.129 0.000 0.190 118 E C 2.359 178.970 176.600 0.019 0.000 0.982 118 E CA 1.228 57.719 56.400 0.151 0.000 0.803 118 E CB 0.048 29.951 29.700 0.337 0.000 0.755 118 E HN 0.123 nan 8.360 nan 0.000 0.453 119 V N 1.241 121.146 119.914 -0.015 0.000 2.407 119 V HA -0.237 3.961 4.120 0.129 0.000 0.248 119 V C 2.258 178.305 176.094 -0.078 0.000 1.055 119 V CA 1.810 64.045 62.300 -0.107 0.000 1.049 119 V CB -0.396 31.355 31.823 -0.119 0.000 0.662 119 V HN 0.175 nan 8.190 nan 0.000 0.455 120 S N 0.533 116.216 115.700 -0.027 0.000 2.406 120 S HA -0.142 4.405 4.470 0.129 0.000 0.228 120 S C 2.218 176.811 174.600 -0.011 0.000 1.020 120 S CA 1.439 59.631 58.200 -0.014 0.000 0.965 120 S CB -0.259 62.952 63.200 0.018 0.000 0.798 120 S HN 0.829 nan 8.310 nan 0.000 0.488 121 S N 1.549 117.248 115.700 -0.002 0.000 2.428 121 S HA 0.012 4.559 4.470 0.129 0.000 0.230 121 S C 1.829 176.415 174.600 -0.023 0.000 1.014 121 S CA 0.691 58.891 58.200 -0.000 0.000 0.957 121 S CB -0.466 62.747 63.200 0.022 0.000 0.784 121 S HN 0.380 nan 8.310 nan 0.000 0.499 122 M N 1.195 120.762 119.600 -0.056 0.000 2.086 122 M HA -0.053 4.504 4.480 0.129 0.000 0.261 122 M C 2.263 178.518 176.300 -0.075 0.000 1.067 122 M CA 1.536 56.784 55.300 -0.088 0.000 1.116 122 M CB -0.701 31.801 32.600 -0.164 0.000 1.348 122 M HN 0.232 nan 8.290 nan 0.000 0.407 123 V N 0.698 120.570 119.914 -0.070 0.000 2.332 123 V HA -0.259 3.938 4.120 0.129 0.000 0.248 123 V C 2.261 178.340 176.094 -0.024 0.000 1.055 123 V CA 1.653 63.924 62.300 -0.047 0.000 1.038 123 V CB -0.782 31.017 31.823 -0.041 0.000 0.651 123 V HN 0.467 nan 8.190 nan 0.000 0.450 124 L N -0.481 120.732 121.223 -0.017 0.000 2.056 124 L HA -0.143 4.274 4.340 0.129 0.000 0.207 124 L C 2.675 179.541 176.870 -0.006 0.000 1.078 124 L CA 1.781 56.617 54.840 -0.005 0.000 0.749 124 L CB -1.012 41.048 42.059 0.001 0.000 0.901 124 L HN 0.325 nan 8.230 nan 0.000 0.433 125 T N -0.382 114.165 114.554 -0.011 0.000 2.665 125 T HA -0.274 4.153 4.350 0.129 0.000 0.268 125 T C 1.919 176.613 174.700 -0.011 0.000 1.035 125 T CA 1.858 63.953 62.100 -0.010 0.000 1.151 125 T CB -0.147 68.712 68.868 -0.016 0.000 0.862 125 T HN 0.103 nan 8.240 nan 0.000 0.438 126 K N 0.747 121.135 120.400 -0.020 0.000 2.063 126 K HA -0.038 4.359 4.320 0.129 0.000 0.208 126 K C 2.135 178.732 176.600 -0.005 0.000 1.048 126 K CA 1.348 57.625 56.287 -0.018 0.000 0.928 126 K CB -0.319 32.164 32.500 -0.029 0.000 0.713 126 K HN 0.147 nan 8.250 nan 0.000 0.442 127 M N 0.938 120.537 119.600 -0.003 0.000 2.132 127 M HA -0.090 4.467 4.480 0.129 0.000 0.263 127 M C 2.089 178.394 176.300 0.008 0.000 1.065 127 M CA 1.648 56.951 55.300 0.004 0.000 1.122 127 M CB -1.095 31.509 32.600 0.005 0.000 1.365 127 M HN 0.207 nan 8.290 nan 0.000 0.411 128 K N 0.689 121.093 120.400 0.006 0.000 2.044 128 K HA -0.218 4.179 4.320 0.129 0.000 0.210 128 K C 1.807 178.416 176.600 0.015 0.000 1.049 128 K CA 1.904 58.197 56.287 0.010 0.000 0.927 128 K CB -0.014 32.491 32.500 0.008 0.000 0.713 128 K HN 0.405 nan 8.250 nan 0.000 0.443 129 E N 0.319 120.525 120.200 0.011 0.000 2.107 129 E HA -0.133 4.294 4.350 0.129 0.000 0.191 129 E C 2.083 178.698 176.600 0.025 0.000 0.982 129 E CA 1.105 57.513 56.400 0.015 0.000 0.809 129 E CB -0.054 29.650 29.700 0.007 0.000 0.756 129 E HN 0.332 nan 8.360 nan 0.000 0.459 130 I N 1.242 121.825 120.570 0.023 0.000 2.118 130 I HA -0.335 3.912 4.170 0.129 0.000 0.241 130 I C 2.532 178.686 176.117 0.061 0.000 1.070 130 I CA 1.225 62.544 61.300 0.031 0.000 1.327 130 I CB -0.318 37.690 38.000 0.013 0.000 1.034 130 I HN 0.111 nan 8.210 nan 0.000 0.405 131 A N 0.276 123.128 122.820 0.054 0.000 1.908 131 A HA -0.240 4.157 4.320 0.129 0.000 0.218 131 A C 2.200 179.843 177.584 0.098 0.000 1.181 131 A CA 1.838 53.926 52.037 0.085 0.000 0.627 131 A CB -0.631 18.400 19.000 0.052 0.000 0.818 131 A HN 0.492 nan 8.150 nan 0.000 0.445 132 E N -0.374 119.860 120.200 0.056 0.000 2.150 132 E HA -0.059 4.368 4.350 0.129 0.000 0.193 132 E C 2.201 178.822 176.600 0.035 0.000 0.985 132 E CA 0.814 57.236 56.400 0.036 0.000 0.814 132 E CB -0.242 29.471 29.700 0.021 0.000 0.752 132 E HN 0.630 nan 8.360 nan 0.000 0.466 133 A N 0.593 123.445 122.820 0.054 0.000 2.014 133 A HA -0.155 4.242 4.320 0.129 0.000 0.218 133 A C 1.933 179.562 177.584 0.075 0.000 1.163 133 A CA 0.891 52.959 52.037 0.051 0.000 0.652 133 A CB -0.421 18.610 19.000 0.051 0.000 0.808 133 A HN 0.381 nan 8.150 nan 0.000 0.449 134 Y N 0.115 120.409 120.300 -0.010 0.000 2.269 134 Y HA 0.090 4.718 4.550 0.130 0.000 0.294 134 Y C 1.760 177.653 175.900 -0.011 0.000 1.120 134 Y CA 1.348 59.441 58.100 -0.012 0.000 1.159 134 Y CB -0.152 38.297 38.460 -0.017 0.000 1.024 134 Y HN 0.156 nan 8.280 nan 0.000 0.532 135 L N -0.352 120.775 121.223 -0.160 0.000 2.179 135 L HA 0.098 4.516 4.340 0.129 0.000 0.208 135 L C 1.784 178.555 176.870 -0.165 0.000 1.096 135 L CA 0.995 55.701 54.840 -0.224 0.000 0.779 135 L CB -0.799 41.233 42.059 -0.046 0.000 0.922 135 L HN 0.507 nan 8.230 nan 0.000 0.443 136 G N 1.206 109.948 108.800 -0.097 0.000 2.176 136 G HA2 -0.286 3.751 3.960 0.129 0.000 0.252 136 G HA3 -0.286 3.751 3.960 0.129 0.000 0.252 136 G C 0.044 174.919 174.900 -0.042 0.000 1.024 136 G CA 0.830 45.891 45.100 -0.065 0.000 0.755 136 G HN 0.516 nan 8.290 nan 0.000 0.507 137 K N -1.755 118.627 120.400 -0.030 0.000 2.499 137 K HA 0.751 5.149 4.320 0.129 0.000 0.277 137 K C -0.300 176.298 176.600 -0.004 0.000 1.025 137 K CA -0.902 55.375 56.287 -0.015 0.000 0.900 137 K CB 0.469 32.959 32.500 -0.016 0.000 1.494 137 K HN -0.010 nan 8.250 nan 0.000 0.442 138 T N 1.001 115.555 114.554 -0.001 0.000 2.916 138 T HA 0.234 4.661 4.350 0.129 0.000 0.303 138 T C -0.435 174.269 174.700 0.007 0.000 1.025 138 T CA -0.423 61.680 62.100 0.004 0.000 1.142 138 T CB 0.486 69.356 68.868 0.004 0.000 0.947 138 T HN 0.283 nan 8.240 nan 0.000 0.544 139 V N 3.085 123.005 119.914 0.010 0.000 2.444 139 V HA 0.484 4.681 4.120 0.129 0.000 0.294 139 V C 0.843 176.943 176.094 0.010 0.000 1.022 139 V CA -0.367 61.941 62.300 0.012 0.000 0.850 139 V CB 1.727 33.561 31.823 0.018 0.000 0.992 139 V HN 1.125 nan 8.190 nan 0.000 0.426 140 T N 2.705 117.264 114.554 0.008 0.000 2.980 140 T HA 0.190 4.617 4.350 0.129 0.000 0.252 140 T C 0.610 175.314 174.700 0.006 0.000 0.962 140 T CA 0.034 62.139 62.100 0.007 0.000 0.932 140 T CB 0.086 68.958 68.868 0.007 0.000 1.188 140 T HN 0.484 nan 8.240 nan 0.000 0.500 141 N N 2.248 120.951 118.700 0.005 0.000 2.472 141 N HA 0.695 5.512 4.740 0.129 0.000 0.277 141 N C -0.871 174.640 175.510 0.001 0.000 1.081 141 N CA 0.060 53.112 53.050 0.002 0.000 0.973 141 N CB 1.483 39.971 38.487 0.001 0.000 1.105 141 N HN 0.565 nan 8.380 nan 0.000 0.470 142 A N 1.277 124.096 122.820 -0.002 0.000 2.547 142 A HA 0.517 4.914 4.320 0.129 0.000 0.297 142 A C -1.018 176.561 177.584 -0.009 0.000 1.056 142 A CA -0.625 51.410 52.037 -0.004 0.000 0.688 142 A CB 0.945 19.944 19.000 -0.001 0.000 1.282 142 A HN 0.333 nan 8.150 nan 0.000 0.400 143 V N 1.700 121.605 119.914 -0.015 0.000 2.509 143 V HA 0.526 4.723 4.120 0.129 0.000 0.284 143 V C -0.242 175.840 176.094 -0.020 0.000 1.047 143 V CA -0.304 61.983 62.300 -0.021 0.000 0.952 143 V CB 1.498 33.302 31.823 -0.031 0.000 0.988 143 V HN 0.678 nan 8.190 nan 0.000 0.469 144 V N 3.975 123.877 119.914 -0.020 0.000 2.483 144 V HA 0.450 4.647 4.120 0.129 0.000 0.297 144 V C 0.272 176.344 176.094 -0.036 0.000 1.027 144 V CA -0.587 61.701 62.300 -0.020 0.000 0.855 144 V CB 2.161 33.980 31.823 -0.006 0.000 0.995 144 V HN 1.024 nan 8.190 nan 0.000 0.424 145 T N 2.266 116.788 114.554 -0.053 0.000 2.899 145 T HA 0.813 5.240 4.350 0.129 0.000 0.284 145 T C -0.260 174.361 174.700 -0.133 0.000 1.004 145 T CA -0.533 61.513 62.100 -0.089 0.000 1.043 145 T CB 1.775 70.588 68.868 -0.092 0.000 1.013 145 T HN 0.980 nan 8.240 nan 0.000 0.518 146 V N -2.448 117.340 119.914 -0.210 0.000 3.114 146 V HA 0.739 4.936 4.120 0.129 0.000 0.308 146 V C -3.249 172.515 176.094 -0.550 0.000 1.168 146 V CA -3.241 58.810 62.300 -0.415 0.000 1.015 146 V CB 1.505 33.185 31.823 -0.239 0.000 1.050 146 V HN 0.698 nan 8.190 nan 0.000 0.433 147 P HA 0.314 nan 4.420 nan 0.000 0.271 147 P C 0.779 177.727 177.300 -0.588 0.000 1.216 147 P CA 0.455 63.066 63.100 -0.813 0.000 0.776 147 P CB 1.138 32.042 31.700 -1.327 0.000 0.881 148 A N 3.330 125.978 122.820 -0.286 0.000 2.032 148 A HA -0.231 4.166 4.320 0.129 0.000 0.221 148 A C 1.608 179.179 177.584 -0.022 0.000 1.165 148 A CA 1.865 53.838 52.037 -0.105 0.000 0.645 148 A CB -1.721 17.270 19.000 -0.016 0.000 0.807 148 A HN 0.766 nan 8.150 nan 0.000 0.453 149 Y N -3.646 116.670 120.300 0.027 0.000 2.546 149 Y HA 0.444 5.086 4.550 0.154 0.000 0.287 149 Y C 0.538 176.570 175.900 0.221 0.000 1.158 149 Y CA -1.359 56.796 58.100 0.092 0.000 1.307 149 Y CB -0.934 37.566 38.460 0.065 0.000 1.036 149 Y HN 0.150 nan 8.280 nan 0.000 0.532 150 F N 4.088 123.824 119.950 -0.356 0.000 2.608 150 F HA -0.050 4.551 4.527 0.123 0.000 0.380 150 F C 0.952 176.720 175.800 -0.053 0.000 1.083 150 F CA -0.673 57.207 58.000 -0.200 0.000 1.266 150 F CB 0.387 39.244 39.000 -0.238 0.000 1.076 150 F HN 0.314 nan 8.300 nan 0.000 0.574 151 N N 1.619 120.341 118.700 0.036 0.000 2.431 151 N HA 0.035 4.852 4.740 0.129 0.000 0.289 151 N C 0.355 175.857 175.510 -0.013 0.000 1.277 151 N CA -0.377 52.682 53.050 0.014 0.000 0.972 151 N CB 0.202 38.687 38.487 -0.003 0.000 1.143 151 N HN 0.387 nan 8.380 nan 0.000 0.578 152 D N -0.681 119.711 120.400 -0.013 0.000 2.117 152 D HA -0.077 4.640 4.640 0.129 0.000 0.197 152 D C 1.579 177.854 176.300 -0.042 0.000 0.987 152 D CA 1.303 55.293 54.000 -0.016 0.000 0.829 152 D CB -0.435 40.359 40.800 -0.010 0.000 0.961 152 D HN 0.526 nan 8.370 nan 0.000 0.460 153 S N 0.403 116.065 115.700 -0.064 0.000 2.419 153 S HA -0.139 4.408 4.470 0.129 0.000 0.233 153 S C 1.884 176.403 174.600 -0.136 0.000 1.016 153 S CA 0.875 59.023 58.200 -0.087 0.000 0.974 153 S CB -0.023 63.126 63.200 -0.085 0.000 0.786 153 S HN 0.355 nan 8.310 nan 0.000 0.492 154 Q N 0.277 119.950 119.800 -0.211 0.000 2.123 154 Q HA 0.105 4.522 4.340 0.129 0.000 0.196 154 Q C 2.325 178.221 176.000 -0.173 0.000 0.958 154 Q CA 0.654 56.207 55.803 -0.416 0.000 0.841 154 Q CB -0.046 28.125 28.738 -0.944 0.000 0.915 154 Q HN 0.428 nan 8.270 nan 0.000 0.455 155 R N 0.246 120.739 120.500 -0.012 0.000 2.115 155 R HA -0.144 4.273 4.340 0.129 0.000 0.230 155 R C 2.182 178.501 176.300 0.033 0.000 1.111 155 R CA 1.175 57.326 56.100 0.085 0.000 0.976 155 R CB -0.052 30.292 30.300 0.073 0.000 0.870 155 R HN 0.124 nan 8.270 nan 0.000 0.445 156 Q N 0.830 120.625 119.800 -0.007 0.000 2.096 156 Q HA 0.026 4.444 4.340 0.129 0.000 0.197 156 Q C 1.952 177.942 176.000 -0.017 0.000 0.964 156 Q CA 1.736 57.531 55.803 -0.013 0.000 0.838 156 Q CB -0.133 28.591 28.738 -0.024 0.000 0.906 156 Q HN 0.289 nan 8.270 nan 0.000 0.444 157 A N -0.692 122.105 122.820 -0.038 0.000 2.015 157 A HA -0.129 4.268 4.320 0.129 0.000 0.219 157 A C 2.205 179.789 177.584 -0.001 0.000 1.163 157 A CA 1.800 53.816 52.037 -0.036 0.000 0.646 157 A CB -0.857 18.103 19.000 -0.067 0.000 0.806 157 A HN 0.473 nan 8.150 nan 0.000 0.448 158 T N -0.462 114.107 114.554 0.024 0.000 2.777 158 T HA -0.118 4.309 4.350 0.129 0.000 0.266 158 T C 1.974 176.698 174.700 0.040 0.000 1.040 158 T CA 1.614 63.752 62.100 0.062 0.000 1.141 158 T CB -0.126 68.822 68.868 0.132 0.000 0.868 158 T HN 0.594 nan 8.240 nan 0.000 0.444 159 K N 0.616 121.033 120.400 0.028 0.000 2.097 159 K HA -0.134 4.263 4.320 0.129 0.000 0.205 159 K C 1.610 178.218 176.600 0.014 0.000 1.050 159 K CA 1.352 57.650 56.287 0.018 0.000 0.938 159 K CB 0.001 32.508 32.500 0.012 0.000 0.718 159 K HN 0.184 nan 8.250 nan 0.000 0.442 160 D N 0.468 120.874 120.400 0.011 0.000 2.149 160 D HA -0.086 4.631 4.640 0.129 0.000 0.201 160 D C 1.791 178.103 176.300 0.020 0.000 0.972 160 D CA 1.117 55.123 54.000 0.011 0.000 0.835 160 D CB -0.208 40.593 40.800 0.001 0.000 0.966 160 D HN 0.291 nan 8.370 nan 0.000 0.476 161 A N 1.117 123.952 122.820 0.024 0.000 1.917 161 A HA -0.133 4.264 4.320 0.129 0.000 0.219 161 A C 2.348 179.945 177.584 0.023 0.000 1.182 161 A CA 2.393 54.448 52.037 0.029 0.000 0.633 161 A CB -1.207 17.811 19.000 0.031 0.000 0.819 161 A HN 0.315 nan 8.150 nan 0.000 0.448 162 G N -1.228 107.583 108.800 0.020 0.000 2.484 162 G HA2 -0.162 3.875 3.960 0.129 0.000 0.215 162 G HA3 -0.162 3.875 3.960 0.129 0.000 0.215 162 G C 1.590 176.499 174.900 0.015 0.000 1.219 162 G CA 1.751 46.860 45.100 0.015 0.000 0.791 162 G HN 0.414 nan 8.290 nan 0.000 0.550 163 T N 1.707 116.270 114.554 0.015 0.000 2.564 163 T HA -0.254 4.173 4.350 0.129 0.000 0.264 163 T C 2.347 177.059 174.700 0.019 0.000 1.100 163 T CA 1.736 63.845 62.100 0.015 0.000 1.171 163 T CB -0.403 68.473 68.868 0.014 0.000 0.863 163 T HN 0.268 nan 8.240 nan 0.000 0.430 164 I N 1.563 122.148 120.570 0.025 0.000 2.145 164 I HA -0.278 3.970 4.170 0.129 0.000 0.244 164 I C 2.757 178.890 176.117 0.027 0.000 1.075 164 I CA 1.475 62.794 61.300 0.032 0.000 1.332 164 I CB -0.530 37.497 38.000 0.045 0.000 1.033 164 I HN 0.233 nan 8.210 nan 0.000 0.410 165 A N 0.351 123.183 122.820 0.021 0.000 2.259 165 A HA 0.096 4.493 4.320 0.129 0.000 0.212 165 A C 1.928 179.520 177.584 0.014 0.000 1.178 165 A CA 1.123 53.168 52.037 0.014 0.000 0.734 165 A CB -1.050 17.956 19.000 0.009 0.000 0.774 165 A HN 0.747 nan 8.150 nan 0.000 0.481 166 G N -2.095 106.714 108.800 0.015 0.000 2.141 166 G HA2 -0.203 3.834 3.960 0.129 0.000 0.242 166 G HA3 -0.203 3.834 3.960 0.129 0.000 0.242 166 G C 0.005 174.912 174.900 0.011 0.000 0.982 166 G CA 0.254 45.362 45.100 0.014 0.000 0.662 166 G HN 0.460 nan 8.290 nan 0.000 0.527 167 L N 0.180 121.410 121.223 0.010 0.000 2.357 167 L HA 0.500 4.917 4.340 0.129 0.000 0.273 167 L C 0.539 177.414 176.870 0.008 0.000 1.080 167 L CA -1.021 53.824 54.840 0.008 0.000 0.803 167 L CB 1.259 43.322 42.059 0.007 0.000 1.174 167 L HN 0.160 nan 8.230 nan 0.000 0.443 168 N N 1.508 120.212 118.700 0.006 0.000 2.558 168 N HA 0.194 5.011 4.740 0.129 0.000 0.233 168 N C -1.003 174.508 175.510 0.002 0.000 1.038 168 N CA -0.420 52.632 53.050 0.004 0.000 0.934 168 N CB 0.895 39.385 38.487 0.004 0.000 1.175 168 N HN 0.271 nan 8.380 nan 0.000 0.512 169 V N 5.939 125.855 119.914 0.003 0.000 2.381 169 V HA 0.027 4.224 4.120 0.129 0.000 0.257 169 V C 1.720 177.812 176.094 -0.002 0.000 1.057 169 V CA -0.092 62.208 62.300 0.000 0.000 1.013 169 V CB -0.132 31.692 31.823 0.003 0.000 1.069 169 V HN 0.701 nan 8.190 nan 0.000 0.484 170 L N 3.481 124.701 121.223 -0.005 0.000 2.046 170 L HA 0.043 4.461 4.340 0.129 0.000 0.208 170 L C 1.355 178.219 176.870 -0.009 0.000 1.077 170 L CA 1.510 56.346 54.840 -0.007 0.000 0.747 170 L CB -0.154 41.898 42.059 -0.011 0.000 0.896 170 L HN 0.583 nan 8.230 nan 0.000 0.432 171 R N -0.735 119.758 120.500 -0.012 0.000 2.663 171 R HA 0.393 4.810 4.340 0.129 0.000 0.267 171 R C -1.623 174.667 176.300 -0.018 0.000 1.038 171 R CA -0.695 55.397 56.100 -0.014 0.000 0.886 171 R CB 1.705 31.993 30.300 -0.019 0.000 1.249 171 R HN -0.191 nan 8.270 nan 0.000 0.463 172 I N 5.079 125.640 120.570 -0.016 0.000 2.304 172 I HA 0.344 4.591 4.170 0.129 0.000 0.291 172 I C -0.022 176.072 176.117 -0.039 0.000 1.018 172 I CA -0.303 60.985 61.300 -0.020 0.000 1.260 172 I CB 1.062 39.062 38.000 -0.001 0.000 1.390 172 I HN 0.523 nan 8.210 nan 0.000 0.475 173 I N 6.180 126.713 120.570 -0.062 0.000 2.530 173 I HA 0.281 4.528 4.170 0.129 0.000 0.297 173 I C 0.257 176.302 176.117 -0.120 0.000 1.011 173 I CA -0.895 60.349 61.300 -0.094 0.000 1.107 173 I CB 1.725 39.663 38.000 -0.103 0.000 1.285 173 I HN 0.432 nan 8.210 nan 0.000 0.436 174 N N 4.707 123.321 118.700 -0.143 0.000 2.492 174 N HA 0.009 4.826 4.740 0.129 0.000 0.262 174 N C 0.811 176.224 175.510 -0.163 0.000 1.202 174 N CA 0.175 53.129 53.050 -0.159 0.000 0.926 174 N CB 0.948 39.350 38.487 -0.141 0.000 1.078 174 N HN 0.591 nan 8.380 nan 0.000 0.454 175 E N 2.525 122.630 120.200 -0.159 0.000 2.065 175 E HA -0.202 4.225 4.350 0.129 0.000 0.201 175 E C -0.771 175.780 176.600 -0.083 0.000 1.016 175 E CA 1.379 57.709 56.400 -0.117 0.000 0.818 175 E CB -0.629 28.997 29.700 -0.124 0.000 0.749 175 E HN 0.594 nan 8.360 nan 0.000 0.453 176 P HA -0.150 nan 4.420 nan 0.000 0.216 176 P C 1.320 178.574 177.300 -0.077 0.000 1.153 176 P CA 1.517 64.596 63.100 -0.035 0.000 0.848 176 P CB -0.116 31.575 31.700 -0.015 0.000 0.787 177 T N 0.497 114.930 114.554 -0.202 0.000 2.684 177 T HA -0.152 4.275 4.350 0.129 0.000 0.267 177 T C 2.087 176.552 174.700 -0.393 0.000 1.036 177 T CA 2.058 63.851 62.100 -0.511 0.000 1.148 177 T CB -0.958 67.490 68.868 -0.699 0.000 0.863 177 T HN 0.110 nan 8.240 nan 0.000 0.436 178 A N 1.381 124.065 122.820 -0.226 0.000 1.908 178 A HA 0.098 4.495 4.320 0.129 0.000 0.218 178 A C 2.648 180.217 177.584 -0.024 0.000 1.181 178 A CA 1.983 53.950 52.037 -0.117 0.000 0.627 178 A CB -1.137 17.814 19.000 -0.080 0.000 0.818 178 A HN 0.525 nan 8.150 nan 0.000 0.445 179 A N -0.093 122.730 122.820 0.006 0.000 1.877 179 A HA 0.137 4.534 4.320 0.129 0.000 0.216 179 A C 2.543 180.234 177.584 0.178 0.000 1.186 179 A CA 2.229 54.319 52.037 0.088 0.000 0.620 179 A CB -1.157 17.913 19.000 0.116 0.000 0.822 179 A HN 1.139 nan 8.150 nan 0.000 0.443 180 A N 0.060 122.977 122.820 0.162 0.000 1.892 180 A HA -0.190 4.207 4.320 0.129 0.000 0.218 180 A C 2.117 179.868 177.584 0.279 0.000 1.188 180 A CA 1.784 53.980 52.037 0.266 0.000 0.631 180 A CB -0.736 18.493 19.000 0.380 0.000 0.822 180 A HN 0.523 nan 8.150 nan 0.000 0.447 181 I N -0.315 120.370 120.570 0.191 0.000 2.361 181 I HA -0.295 3.952 4.170 0.129 0.000 0.251 181 I C 2.914 179.120 176.117 0.149 0.000 1.133 181 I CA 0.915 62.321 61.300 0.177 0.000 1.413 181 I CB -0.294 37.751 38.000 0.075 0.000 1.073 181 I HN 0.383 nan 8.210 nan 0.000 0.424 182 A N 0.148 123.036 122.820 0.112 0.000 1.908 182 A HA -0.222 4.175 4.320 0.129 0.000 0.218 182 A C 1.852 179.344 177.584 -0.153 0.000 1.181 182 A CA 1.543 53.599 52.037 0.032 0.000 0.627 182 A CB -0.912 17.984 19.000 -0.173 0.000 0.818 182 A HN 0.507 nan 8.150 nan 0.000 0.445 183 Y N -0.298 120.022 120.300 0.033 0.000 2.470 183 Y HA 0.344 4.970 4.550 0.127 0.000 0.284 183 Y C 1.678 177.609 175.900 0.052 0.000 1.188 183 Y CA 0.181 58.290 58.100 0.016 0.000 1.269 183 Y CB -0.208 38.253 38.460 0.001 0.000 1.094 183 Y HN 0.434 nan 8.280 nan 0.000 0.518 184 G N 0.918 109.828 108.800 0.184 0.000 2.341 184 G HA2 -0.306 3.731 3.960 0.129 0.000 0.292 184 G HA3 -0.306 3.731 3.960 0.129 0.000 0.292 184 G C 0.814 175.789 174.900 0.125 0.000 1.021 184 G CA 0.610 45.796 45.100 0.142 0.000 0.905 184 G HN 0.535 nan 8.290 nan 0.000 0.508 185 L N 0.002 121.319 121.223 0.157 0.000 2.313 185 L HA 0.038 4.455 4.340 0.129 0.000 0.214 185 L C 2.510 179.385 176.870 0.009 0.000 1.119 185 L CA 1.302 56.199 54.840 0.094 0.000 0.809 185 L CB -0.273 41.863 42.059 0.128 0.000 0.933 185 L HN 0.502 nan 8.230 nan 0.000 0.449 186 D N -0.070 120.352 120.400 0.038 0.000 2.347 186 D HA -0.159 4.558 4.640 0.129 0.000 0.215 186 D C 1.523 177.792 176.300 -0.053 0.000 0.976 186 D CA 0.651 54.598 54.000 -0.089 0.000 0.884 186 D CB -0.069 40.755 40.800 0.040 0.000 0.915 186 D HN 0.230 nan 8.370 nan 0.000 0.526 187 K N 0.164 120.562 120.400 -0.003 0.000 2.444 187 K HA 0.073 4.470 4.320 0.129 0.000 0.193 187 K C 0.602 177.191 176.600 -0.018 0.000 1.024 187 K CA -0.006 56.279 56.287 -0.003 0.000 1.077 187 K CB 0.437 32.952 32.500 0.025 0.000 0.833 187 K HN 0.105 nan 8.250 nan 0.000 0.517 188 K N 0.743 121.121 120.400 -0.037 0.000 2.230 188 K HA -0.012 4.385 4.320 0.129 0.000 0.253 188 K C 1.189 177.758 176.600 -0.051 0.000 1.008 188 K CA -0.277 55.985 56.287 -0.042 0.000 0.910 188 K CB 1.245 33.712 32.500 -0.055 0.000 0.994 188 K HN -0.191 nan 8.250 nan 0.000 0.495 189 V N 1.613 121.501 119.914 -0.042 0.000 2.221 189 V HA -0.123 4.075 4.120 0.129 0.000 0.240 189 V C 1.152 177.219 176.094 -0.046 0.000 1.041 189 V CA 2.544 64.823 62.300 -0.036 0.000 0.991 189 V CB -0.326 31.483 31.823 -0.024 0.000 0.634 189 V HN 0.977 nan 8.190 nan 0.000 0.450 190 G N -1.143 107.625 108.800 -0.054 0.000 2.508 190 G HA2 0.563 4.601 3.960 0.129 0.000 0.217 190 G HA3 0.563 4.601 3.960 0.129 0.000 0.217 190 G C 0.525 175.383 174.900 -0.069 0.000 2.004 190 G CA 0.257 45.326 45.100 -0.052 0.000 0.750 190 G HN 0.933 nan 8.290 nan 0.000 0.730 191 A N 0.196 122.971 122.820 -0.075 0.000 2.346 191 A HA 0.491 4.889 4.320 0.129 0.000 0.252 191 A C 0.481 177.981 177.584 -0.141 0.000 1.089 191 A CA -0.006 51.980 52.037 -0.085 0.000 0.797 191 A CB 0.057 19.021 19.000 -0.060 0.000 1.047 191 A HN 0.586 nan 8.150 nan 0.000 0.494 192 E N 1.105 121.228 120.200 -0.127 0.000 2.376 192 E HA 0.146 4.573 4.350 0.129 0.000 0.266 192 E C -0.422 176.009 176.600 -0.282 0.000 1.009 192 E CA -0.072 56.235 56.400 -0.154 0.000 0.902 192 E CB 0.426 30.076 29.700 -0.082 0.000 0.972 192 E HN 0.493 nan 8.360 nan 0.000 0.439 193 R N 3.958 124.269 120.500 -0.316 0.000 2.474 193 R HA 0.273 4.690 4.340 0.129 0.000 0.295 193 R C -0.854 175.394 176.300 -0.086 0.000 0.980 193 R CA -0.842 54.982 56.100 -0.460 0.000 0.934 193 R CB 1.113 31.216 30.300 -0.329 0.000 1.101 193 R HN 0.617 nan 8.270 nan 0.000 0.469 194 N N 0.855 119.704 118.700 0.249 0.000 2.437 194 N HA 0.243 5.060 4.740 0.129 0.000 0.259 194 N C -1.059 174.543 175.510 0.154 0.000 0.983 194 N CA -0.462 52.714 53.050 0.210 0.000 0.937 194 N CB 1.973 40.589 38.487 0.215 0.000 1.122 194 N HN 0.142 nan 8.380 nan 0.000 0.499 195 V N 2.693 122.663 119.914 0.093 0.000 2.398 195 V HA 0.347 4.544 4.120 0.129 0.000 0.286 195 V C -0.129 175.996 176.094 0.053 0.000 1.026 195 V CA -0.863 61.474 62.300 0.061 0.000 0.868 195 V CB 1.463 33.339 31.823 0.088 0.000 0.982 195 V HN 0.546 nan 8.190 nan 0.000 0.443 196 L N 6.053 127.275 121.223 -0.002 0.000 2.264 196 L HA 0.554 4.971 4.340 0.129 0.000 0.289 196 L C -0.594 176.313 176.870 0.062 0.000 1.044 196 L CA -0.166 54.695 54.840 0.035 0.000 0.807 196 L CB 0.682 42.747 42.059 0.011 0.000 1.192 196 L HN 0.477 nan 8.230 nan 0.000 0.425 197 I N 5.525 126.154 120.570 0.099 0.000 2.330 197 I HA 0.193 4.440 4.170 0.129 0.000 0.289 197 I C -0.737 175.487 176.117 0.179 0.000 1.001 197 I CA -0.281 61.092 61.300 0.122 0.000 1.193 197 I CB 1.149 39.202 38.000 0.088 0.000 1.345 197 I HN 0.511 nan 8.210 nan 0.000 0.461 198 F N 6.802 126.798 119.950 0.077 0.000 2.347 198 F HA 0.365 4.988 4.527 0.159 0.000 0.366 198 F C -0.165 175.747 175.800 0.186 0.000 1.107 198 F CA -0.543 57.550 58.000 0.155 0.000 1.058 198 F CB 0.597 39.701 39.000 0.174 0.000 1.236 198 F HN 0.386 nan 8.300 nan 0.000 0.456 199 D N 7.342 127.777 120.400 0.058 0.000 2.461 199 D HA 0.258 4.975 4.640 0.129 0.000 0.240 199 D C -1.819 174.581 176.300 0.166 0.000 1.094 199 D CA -0.317 53.756 54.000 0.121 0.000 0.868 199 D CB 1.332 42.167 40.800 0.058 0.000 1.062 199 D HN 0.571 nan 8.370 nan 0.000 0.530 200 L N 4.341 125.687 121.223 0.204 0.000 2.372 200 L HA 0.657 5.074 4.340 0.129 0.000 0.273 200 L C 0.129 177.094 176.870 0.160 0.000 0.989 200 L CA -0.252 54.695 54.840 0.179 0.000 0.841 200 L CB 1.594 43.699 42.059 0.077 0.000 1.225 200 L HN 0.387 nan 8.230 nan 0.000 0.414 201 G N 2.212 111.092 108.800 0.133 0.000 2.940 201 G HA2 0.413 4.450 3.960 0.129 0.000 0.164 201 G HA3 0.413 4.450 3.960 0.129 0.000 0.164 201 G C 0.622 175.582 174.900 0.101 0.000 1.326 201 G CA -0.059 45.112 45.100 0.118 0.000 1.020 201 G HN 0.703 nan 8.290 nan 0.000 0.586 202 G N -1.264 107.599 108.800 0.106 0.000 2.623 202 G HA2 0.348 4.385 3.960 0.129 0.000 0.214 202 G HA3 0.348 4.385 3.960 0.129 0.000 0.214 202 G C 1.039 175.972 174.900 0.055 0.000 1.138 202 G CA 1.481 46.633 45.100 0.087 0.000 0.794 202 G HN 1.083 nan 8.290 nan 0.000 0.535 203 G N -0.849 107.994 108.800 0.070 0.000 2.408 203 G HA2 0.316 4.353 3.960 0.129 0.000 0.190 203 G HA3 0.316 4.353 3.960 0.129 0.000 0.190 203 G C 0.476 175.383 174.900 0.011 0.000 1.377 203 G CA 0.898 46.032 45.100 0.056 0.000 0.690 203 G HN 0.665 nan 8.290 nan 0.000 1.014 204 T N -1.797 112.782 114.554 0.041 0.000 2.908 204 T HA 0.699 5.126 4.350 0.129 0.000 0.290 204 T C -1.645 173.136 174.700 0.135 0.000 1.034 204 T CA -0.917 61.206 62.100 0.039 0.000 1.010 204 T CB 2.698 71.580 68.868 0.024 0.000 1.068 204 T HN 0.169 nan 8.240 nan 0.000 0.481 205 F N 1.945 121.847 119.950 -0.080 0.000 2.460 205 F HA 0.611 5.129 4.527 -0.015 0.000 0.341 205 F C -1.569 174.149 175.800 -0.138 0.000 1.130 205 F CA -1.641 56.282 58.000 -0.128 0.000 0.962 205 F CB 1.287 40.209 39.000 -0.130 0.000 1.171 205 F HN 0.604 nan 8.300 nan 0.000 0.436 206 D N 5.459 125.663 120.400 -0.328 0.000 2.629 206 D HA 0.440 5.157 4.640 0.129 0.000 0.250 206 D C -1.011 174.997 176.300 -0.487 0.000 1.126 206 D CA -0.129 53.644 54.000 -0.378 0.000 0.852 206 D CB 2.858 43.608 40.800 -0.083 0.000 1.335 206 D HN 0.217 nan 8.370 nan 0.000 0.518 207 V N 1.679 121.283 119.914 -0.517 0.000 2.435 207 V HA 0.584 4.781 4.120 0.129 0.000 0.290 207 V C -0.089 175.933 176.094 -0.121 0.000 1.030 207 V CA -0.394 61.720 62.300 -0.310 0.000 0.881 207 V CB 1.725 33.355 31.823 -0.323 0.000 0.983 207 V HN 0.535 nan 8.190 nan 0.000 0.445 208 S N 5.216 120.900 115.700 -0.027 0.000 2.547 208 S HA 0.725 5.272 4.470 0.129 0.000 0.281 208 S C -0.748 173.885 174.600 0.055 0.000 1.118 208 S CA -0.522 57.688 58.200 0.017 0.000 0.947 208 S CB 1.882 65.095 63.200 0.022 0.000 1.053 208 S HN 0.513 nan 8.310 nan 0.000 0.482 209 I N 2.946 123.555 120.570 0.066 0.000 2.378 209 I HA 0.453 4.700 4.170 0.129 0.000 0.291 209 I C -0.873 175.298 176.117 0.091 0.000 0.992 209 I CA -0.583 60.768 61.300 0.086 0.000 1.154 209 I CB 1.156 39.213 38.000 0.095 0.000 1.315 209 I HN 0.385 nan 8.210 nan 0.000 0.448 210 L N 4.741 126.030 121.223 0.111 0.000 2.322 210 L HA 0.642 5.059 4.340 0.129 0.000 0.269 210 L C -0.112 176.825 176.870 0.111 0.000 1.012 210 L CA -0.734 54.188 54.840 0.138 0.000 0.815 210 L CB 1.895 44.091 42.059 0.229 0.000 1.295 210 L HN 0.405 nan 8.230 nan 0.000 0.438 211 T N 2.127 116.736 114.554 0.092 0.000 2.824 211 T HA 0.669 5.096 4.350 0.129 0.000 0.280 211 T C -0.326 174.347 174.700 -0.044 0.000 0.995 211 T CA -0.239 61.878 62.100 0.029 0.000 1.009 211 T CB 0.991 69.872 68.868 0.022 0.000 0.955 211 T HN 0.271 nan 8.240 nan 0.000 0.452 212 I N 2.672 123.148 120.570 -0.156 0.000 2.465 212 I HA 0.541 4.788 4.170 0.129 0.000 0.291 212 I C -0.153 175.817 176.117 -0.245 0.000 1.014 212 I CA -0.724 60.362 61.300 -0.356 0.000 1.093 212 I CB 2.031 39.724 38.000 -0.512 0.000 1.267 212 I HN 0.567 nan 8.210 nan 0.000 0.431 213 E N 5.850 125.915 120.200 -0.224 0.000 2.287 213 E HA 0.212 4.639 4.350 0.129 0.000 0.274 213 E C -1.152 175.366 176.600 -0.137 0.000 0.896 213 E CA -0.422 55.886 56.400 -0.153 0.000 0.788 213 E CB 1.090 30.730 29.700 -0.100 0.000 1.244 213 E HN 0.642 nan 8.360 nan 0.000 0.408 214 D N 3.498 123.826 120.400 -0.120 0.000 2.945 214 D HA -0.213 4.504 4.640 0.129 0.000 0.225 214 D C 0.772 177.010 176.300 -0.104 0.000 1.158 214 D CA 1.790 55.735 54.000 -0.091 0.000 0.805 214 D CB -1.296 39.466 40.800 -0.062 0.000 1.098 214 D HN 1.019 nan 8.370 nan 0.000 0.426 215 G N -0.977 107.723 108.800 -0.167 0.000 2.184 215 G HA2 -0.353 3.684 3.960 0.129 0.000 0.264 215 G HA3 -0.353 3.684 3.960 0.129 0.000 0.264 215 G C 0.334 175.097 174.900 -0.228 0.000 0.975 215 G CA 0.400 45.382 45.100 -0.196 0.000 0.642 215 G HN 0.493 nan 8.290 nan 0.000 0.536 216 I N 1.015 121.472 120.570 -0.188 0.000 2.371 216 I HA 0.542 4.789 4.170 0.129 0.000 0.290 216 I C 0.296 176.316 176.117 -0.162 0.000 1.028 216 I CA -0.670 60.576 61.300 -0.089 0.000 1.345 216 I CB 0.651 38.631 38.000 -0.033 0.000 1.407 216 I HN 0.008 nan 8.210 nan 0.000 0.501 217 F N 4.518 124.468 119.950 -0.000 0.000 2.397 217 F HA 0.479 5.083 4.527 0.128 0.000 0.331 217 F C 0.486 176.290 175.800 0.007 0.000 1.090 217 F CA -0.335 57.667 58.000 0.004 0.000 1.065 217 F CB 1.109 40.112 39.000 0.005 0.000 1.184 217 F HN 0.411 nan 8.300 nan 0.000 0.499 218 E N 1.877 122.199 120.200 0.202 0.000 2.274 218 E HA 0.383 4.810 4.350 0.129 0.000 0.269 218 E C -1.667 175.009 176.600 0.127 0.000 0.891 218 E CA -0.655 55.823 56.400 0.130 0.000 0.784 218 E CB 1.938 31.682 29.700 0.074 0.000 1.225 218 E HN 0.365 nan 8.360 nan 0.000 0.412 219 V N 5.890 125.864 119.914 0.101 0.000 2.479 219 V HA 0.029 4.226 4.120 0.129 0.000 0.281 219 V C 1.096 177.233 176.094 0.071 0.000 1.031 219 V CA 0.200 62.549 62.300 0.082 0.000 1.038 219 V CB 0.974 32.833 31.823 0.059 0.000 0.981 219 V HN 0.681 nan 8.190 nan 0.000 0.478 220 K N 2.675 123.117 120.400 0.071 0.000 2.214 220 K HA 0.192 4.589 4.320 0.129 0.000 0.201 220 K C 0.703 177.336 176.600 0.056 0.000 1.049 220 K CA 0.838 57.163 56.287 0.063 0.000 0.978 220 K CB 0.531 33.071 32.500 0.067 0.000 0.842 220 K HN 0.827 nan 8.250 nan 0.000 0.474 221 S N -0.501 115.232 115.700 0.056 0.000 2.615 221 S HA 0.476 5.023 4.470 0.129 0.000 0.269 221 S C -0.658 173.965 174.600 0.038 0.000 1.161 221 S CA -0.855 57.372 58.200 0.046 0.000 0.817 221 S CB 2.060 65.285 63.200 0.043 0.000 1.131 221 S HN 0.133 nan 8.310 nan 0.000 0.467 222 T N -1.911 112.658 114.554 0.024 0.000 2.903 222 T HA 0.944 5.371 4.350 0.129 0.000 0.299 222 T C -0.436 174.233 174.700 -0.052 0.000 1.093 222 T CA -0.356 61.745 62.100 0.002 0.000 1.002 222 T CB 1.240 70.144 68.868 0.060 0.000 1.127 222 T HN 2.067 nan 8.240 nan 0.000 0.488 223 A N 0.203 122.949 122.820 -0.123 0.000 2.581 223 A HA 1.064 5.461 4.320 0.129 0.000 0.290 223 A C 0.109 177.494 177.584 -0.333 0.000 1.119 223 A CA -0.154 51.774 52.037 -0.182 0.000 0.670 223 A CB 1.002 19.917 19.000 -0.141 0.000 1.280 223 A HN 2.360 nan 8.150 nan 0.000 0.425 224 G N -0.616 107.976 108.800 -0.346 0.000 2.347 224 G HA2 0.455 4.492 3.960 0.129 0.000 0.224 224 G HA3 0.455 4.492 3.960 0.129 0.000 0.224 224 G C -2.182 172.594 174.900 -0.205 0.000 1.318 224 G CA 0.328 45.112 45.100 -0.527 0.000 1.016 224 G HN 1.236 nan 8.290 nan 0.000 0.469 225 D N -0.468 119.873 120.400 -0.099 0.000 2.970 225 D HA 0.510 5.227 4.640 0.129 0.000 0.230 225 D C 1.540 177.833 176.300 -0.012 0.000 1.276 225 D CA 0.477 54.492 54.000 0.026 0.000 0.910 225 D CB 1.691 42.597 40.800 0.177 0.000 1.590 225 D HN 0.651 nan 8.370 nan 0.000 0.551 226 T N 0.607 115.119 114.554 -0.070 0.000 2.951 226 T HA -0.079 4.348 4.350 0.129 0.000 0.268 226 T C 0.663 175.152 174.700 -0.352 0.000 1.073 226 T CA 1.107 63.097 62.100 -0.183 0.000 1.134 226 T CB -0.231 68.526 68.868 -0.185 0.000 0.884 226 T HN 0.436 nan 8.240 nan 0.000 0.479 227 H N 0.240 119.291 119.070 -0.031 0.000 2.340 227 H HA 0.675 5.295 4.556 0.107 0.000 0.233 227 H C -1.284 174.031 175.328 -0.022 0.000 1.435 227 H CA -0.699 55.315 56.048 -0.058 0.000 1.389 227 H CB 0.507 30.190 29.762 -0.132 0.000 1.491 227 H HN 0.135 nan 8.280 nan 0.000 0.518 228 L N 1.245 122.496 121.223 0.048 0.000 2.470 228 L HA 0.784 5.202 4.340 0.129 0.000 0.268 228 L C -0.231 176.602 176.870 -0.062 0.000 0.964 228 L CA -0.068 54.773 54.840 0.001 0.000 0.839 228 L CB 1.663 43.764 42.059 0.070 0.000 1.276 228 L HN 0.529 nan 8.230 nan 0.000 0.403 229 G N 1.808 110.460 108.800 -0.246 0.000 2.561 229 G HA2 0.414 4.451 3.960 0.129 0.000 0.310 229 G HA3 0.414 4.451 3.960 0.129 0.000 0.310 229 G C 0.211 174.712 174.900 -0.665 0.000 1.292 229 G CA -0.064 44.879 45.100 -0.262 0.000 0.811 229 G HN 0.811 nan 8.290 nan 0.000 0.482 230 G N -0.717 107.918 108.800 -0.275 0.000 2.509 230 G HA2 0.039 4.076 3.960 0.129 0.000 0.218 230 G HA3 0.039 4.076 3.960 0.129 0.000 0.218 230 G C 1.213 176.043 174.900 -0.117 0.000 1.124 230 G CA 1.563 46.596 45.100 -0.112 0.000 0.776 230 G HN 0.548 nan 8.290 nan 0.000 0.547 231 E N 0.986 121.110 120.200 -0.127 0.000 2.118 231 E HA -0.097 4.330 4.350 0.129 0.000 0.195 231 E C 1.975 178.531 176.600 -0.073 0.000 0.992 231 E CA 1.187 57.565 56.400 -0.037 0.000 0.804 231 E CB -0.068 29.634 29.700 0.004 0.000 0.741 231 E HN 0.360 nan 8.360 nan 0.000 0.458 232 D N -0.969 119.280 120.400 -0.252 0.000 2.183 232 D HA -0.110 4.607 4.640 0.129 0.000 0.203 232 D C 1.487 177.756 176.300 -0.052 0.000 0.969 232 D CA 0.682 54.563 54.000 -0.198 0.000 0.842 232 D CB -0.064 40.560 40.800 -0.294 0.000 0.957 232 D HN 0.258 nan 8.370 nan 0.000 0.484 233 F N 1.855 121.866 119.950 0.101 0.000 2.234 233 F HA -0.030 4.567 4.527 0.117 0.000 0.296 233 F C 2.092 178.002 175.800 0.182 0.000 1.089 233 F CA 0.278 58.337 58.000 0.099 0.000 1.343 233 F CB -0.868 38.285 39.000 0.254 0.000 1.040 233 F HN -0.173 nan 8.300 nan 0.000 0.498 234 D N 0.171 120.772 120.400 0.336 0.000 2.104 234 D HA -0.193 4.524 4.640 0.129 0.000 0.194 234 D C 1.970 178.384 176.300 0.189 0.000 0.994 234 D CA 1.096 55.254 54.000 0.263 0.000 0.830 234 D CB -0.604 40.309 40.800 0.188 0.000 0.959 234 D HN 0.176 nan 8.370 nan 0.000 0.452 235 N N 0.583 119.360 118.700 0.128 0.000 2.223 235 N HA -0.103 4.714 4.740 0.129 0.000 0.185 235 N C 1.710 177.264 175.510 0.073 0.000 1.016 235 N CA 0.574 53.676 53.050 0.088 0.000 0.863 235 N CB 0.086 38.606 38.487 0.055 0.000 0.983 235 N HN 0.123 nan 8.380 nan 0.000 0.429 236 R N 0.366 120.905 120.500 0.066 0.000 2.092 236 R HA -0.034 4.383 4.340 0.129 0.000 0.231 236 R C 2.115 178.421 176.300 0.010 0.000 1.119 236 R CA 0.537 56.640 56.100 0.006 0.000 0.970 236 R CB -0.620 29.636 30.300 -0.073 0.000 0.864 236 R HN 0.390 nan 8.270 nan 0.000 0.440 237 M N 0.446 120.089 119.600 0.072 0.000 2.200 237 M HA -0.098 4.459 4.480 0.129 0.000 0.265 237 M C 1.932 178.280 176.300 0.080 0.000 1.066 237 M CA 1.177 56.504 55.300 0.045 0.000 1.127 237 M CB 0.143 32.869 32.600 0.210 0.000 1.379 237 M HN -0.137 nan 8.290 nan 0.000 0.420 238 V N 1.516 121.528 119.914 0.164 0.000 2.287 238 V HA -0.349 3.848 4.120 0.129 0.000 0.248 238 V C 1.660 177.828 176.094 0.122 0.000 1.053 238 V CA 2.495 64.903 62.300 0.180 0.000 1.027 238 V CB -1.201 30.701 31.823 0.131 0.000 0.646 238 V HN 0.598 nan 8.190 nan 0.000 0.447 239 N N -0.952 117.794 118.700 0.077 0.000 2.244 239 N HA -0.205 4.612 4.740 0.129 0.000 0.183 239 N C 1.858 177.404 175.510 0.060 0.000 1.016 239 N CA 1.138 54.219 53.050 0.051 0.000 0.866 239 N CB -0.240 38.267 38.487 0.033 0.000 0.980 239 N HN 0.693 nan 8.380 nan 0.000 0.430 240 H N 0.356 119.386 119.070 -0.066 0.000 2.321 240 H HA -0.086 4.547 4.556 0.129 0.000 0.300 240 H C 1.354 176.671 175.328 -0.019 0.000 1.087 240 H CA 1.713 57.687 56.048 -0.123 0.000 1.319 240 H CB -0.179 29.409 29.762 -0.290 0.000 1.379 240 H HN 0.114 nan 8.280 nan 0.000 0.501 241 F N -0.084 119.877 119.950 0.018 0.000 2.367 241 F HA 0.044 4.649 4.527 0.131 0.000 0.298 241 F C 2.387 178.154 175.800 -0.055 0.000 1.094 241 F CA 0.520 58.543 58.000 0.038 0.000 1.409 241 F CB -0.499 38.639 39.000 0.230 0.000 1.064 241 F HN 0.220 nan 8.300 nan 0.000 0.528 242 I N -0.237 120.390 120.570 0.096 0.000 2.226 242 I HA -0.295 3.952 4.170 0.129 0.000 0.245 242 I C 2.599 178.739 176.117 0.038 0.000 1.100 242 I CA 1.228 62.522 61.300 -0.009 0.000 1.374 242 I CB -0.635 37.341 38.000 -0.041 0.000 1.057 242 I HN 0.077 nan 8.210 nan 0.000 0.413 243 A N 0.189 123.031 122.820 0.037 0.000 1.902 243 A HA -0.272 4.125 4.320 0.129 0.000 0.217 243 A C 2.301 179.921 177.584 0.059 0.000 1.181 243 A CA 1.952 54.009 52.037 0.033 0.000 0.623 243 A CB -0.633 18.376 19.000 0.015 0.000 0.818 243 A HN 0.513 nan 8.150 nan 0.000 0.443 244 E N -1.393 118.857 120.200 0.084 0.000 2.077 244 E HA -0.208 4.219 4.350 0.129 0.000 0.193 244 E C 1.776 178.512 176.600 0.227 0.000 0.989 244 E CA 1.290 57.783 56.400 0.155 0.000 0.800 244 E CB -0.272 29.590 29.700 0.269 0.000 0.746 244 E HN 0.593 nan 8.360 nan 0.000 0.452 245 F N 1.365 121.379 119.950 0.107 0.000 2.146 245 F HA -0.106 4.499 4.527 0.129 0.000 0.298 245 F C 2.183 178.044 175.800 0.102 0.000 1.096 245 F CA 1.491 59.569 58.000 0.130 0.000 1.275 245 F CB 0.085 38.968 39.000 -0.194 0.000 1.008 245 F HN -0.102 nan 8.300 nan 0.000 0.480 246 K N -0.309 120.218 120.400 0.212 0.000 2.063 246 K HA -0.226 4.171 4.320 0.129 0.000 0.208 246 K C 2.257 178.878 176.600 0.035 0.000 1.048 246 K CA 1.581 57.933 56.287 0.108 0.000 0.928 246 K CB -0.207 32.332 32.500 0.064 0.000 0.713 246 K HN 0.183 nan 8.250 nan 0.000 0.442 247 R N 1.159 121.670 120.500 0.019 0.000 2.070 247 R HA -0.091 4.326 4.340 0.129 0.000 0.232 247 R C 2.078 178.317 176.300 -0.102 0.000 1.138 247 R CA 1.709 57.795 56.100 -0.024 0.000 0.936 247 R CB 0.095 30.392 30.300 -0.006 0.000 0.839 247 R HN 0.067 nan 8.270 nan 0.000 0.429 248 K N -0.878 119.402 120.400 -0.200 0.000 2.217 248 K HA -0.083 4.314 4.320 0.129 0.000 0.202 248 K C 1.210 177.430 176.600 -0.633 0.000 1.051 248 K CA 1.063 57.083 56.287 -0.445 0.000 0.952 248 K CB 0.108 32.239 32.500 -0.615 0.000 0.736 248 K HN 0.499 nan 8.250 nan 0.000 0.453 249 H N 0.439 119.374 119.070 -0.224 0.000 2.986 249 H HA 0.182 4.815 4.556 0.128 0.000 0.267 249 H C -0.244 175.032 175.328 -0.086 0.000 1.072 249 H CA -0.171 55.737 56.048 -0.234 0.000 1.202 249 H CB 0.784 30.227 29.762 -0.530 0.000 1.535 249 H HN -0.037 nan 8.280 nan 0.000 0.522 250 K N 0.964 121.381 120.400 0.028 0.000 3.148 250 K HA -0.201 4.196 4.320 0.129 0.000 0.267 250 K C -0.266 176.396 176.600 0.103 0.000 0.996 250 K CA 0.530 56.848 56.287 0.052 0.000 0.737 250 K CB -1.654 30.866 32.500 0.033 0.000 1.308 250 K HN 0.324 nan 8.250 nan 0.000 0.470 251 K N 0.849 121.339 120.400 0.151 0.000 2.468 251 K HA 0.285 4.682 4.320 0.129 0.000 0.252 251 K C -1.528 175.125 176.600 0.090 0.000 0.932 251 K CA -0.670 55.739 56.287 0.204 0.000 0.794 251 K CB 1.541 34.285 32.500 0.406 0.000 1.241 251 K HN 0.085 nan 8.250 nan 0.000 0.428 252 D N 3.917 124.282 120.400 -0.058 0.000 2.427 252 D HA 0.156 4.873 4.640 0.129 0.000 0.226 252 D C 0.738 176.715 176.300 -0.538 0.000 1.076 252 D CA -0.466 53.422 54.000 -0.187 0.000 0.849 252 D CB 0.733 41.486 40.800 -0.079 0.000 1.052 252 D HN 0.630 nan 8.370 nan 0.000 0.515 253 I N 1.173 121.330 120.570 -0.687 0.000 3.419 253 I HA 0.007 4.254 4.170 0.129 0.000 0.286 253 I C 1.479 177.333 176.117 -0.439 0.000 1.268 253 I CA 0.153 60.855 61.300 -0.997 0.000 1.414 253 I CB -0.009 37.392 38.000 -0.997 0.000 1.074 253 I HN 0.178 nan 8.210 nan 0.000 0.457 254 S N 0.490 116.029 115.700 -0.269 0.000 2.500 254 S HA -0.026 4.521 4.470 0.129 0.000 0.239 254 S C 1.480 176.035 174.600 -0.075 0.000 0.989 254 S CA 0.756 58.873 58.200 -0.139 0.000 0.951 254 S CB -0.390 62.753 63.200 -0.096 0.000 0.759 254 S HN 0.539 nan 8.310 nan 0.000 0.523 255 E N 1.245 121.411 120.200 -0.058 0.000 2.481 255 E HA 0.201 4.628 4.350 0.129 0.000 0.198 255 E C -0.177 176.446 176.600 0.039 0.000 1.027 255 E CA -0.096 56.304 56.400 0.000 0.000 0.900 255 E CB -0.126 29.584 29.700 0.016 0.000 0.993 255 E HN 0.495 nan 8.360 nan 0.000 0.482 256 N N 2.048 120.779 118.700 0.051 0.000 2.521 256 N HA 0.035 4.852 4.740 0.129 0.000 0.236 256 N C 0.813 176.341 175.510 0.029 0.000 1.067 256 N CA 0.050 53.152 53.050 0.087 0.000 0.939 256 N CB 0.547 39.167 38.487 0.221 0.000 1.201 256 N HN -0.030 nan 8.380 nan 0.000 0.511 257 K N 2.269 122.684 120.400 0.025 0.000 2.103 257 K HA -0.130 4.267 4.320 0.129 0.000 0.207 257 K C 1.480 178.088 176.600 0.014 0.000 1.048 257 K CA 1.187 57.484 56.287 0.017 0.000 0.930 257 K CB 0.232 32.746 32.500 0.023 0.000 0.716 257 K HN 0.480 nan 8.250 nan 0.000 0.444 258 R N 0.154 120.665 120.500 0.017 0.000 2.115 258 R HA -0.024 4.393 4.340 0.129 0.000 0.226 258 R C 2.353 178.656 176.300 0.005 0.000 1.100 258 R CA 0.942 57.049 56.100 0.013 0.000 0.980 258 R CB -0.180 30.128 30.300 0.013 0.000 0.875 258 R HN 0.168 nan 8.270 nan 0.000 0.445 259 A N 0.734 123.554 122.820 -0.000 0.000 1.854 259 A HA -0.087 4.310 4.320 0.129 0.000 0.214 259 A C 2.313 179.855 177.584 -0.070 0.000 1.192 259 A CA 1.158 53.172 52.037 -0.039 0.000 0.611 259 A CB -0.566 18.412 19.000 -0.036 0.000 0.832 259 A HN 0.080 nan 8.150 nan 0.000 0.442 260 V N 0.526 120.403 119.914 -0.062 0.000 2.282 260 V HA -0.319 3.878 4.120 0.129 0.000 0.249 260 V C 2.679 178.770 176.094 -0.006 0.000 1.057 260 V CA 2.519 64.792 62.300 -0.045 0.000 1.032 260 V CB -0.931 30.873 31.823 -0.032 0.000 0.645 260 V HN 0.698 nan 8.190 nan 0.000 0.447 261 R N 0.072 120.575 120.500 0.005 0.000 2.070 261 R HA -0.174 4.243 4.340 0.129 0.000 0.233 261 R C 2.582 178.897 176.300 0.025 0.000 1.137 261 R CA 1.747 57.859 56.100 0.020 0.000 0.945 261 R CB -0.289 30.023 30.300 0.020 0.000 0.845 261 R HN 0.402 nan 8.270 nan 0.000 0.430 262 R N 0.298 120.808 120.500 0.017 0.000 2.133 262 R HA -0.233 4.185 4.340 0.129 0.000 0.245 262 R C 2.412 178.736 176.300 0.041 0.000 1.137 262 R CA 2.096 58.211 56.100 0.025 0.000 0.947 262 R CB -0.802 29.508 30.300 0.018 0.000 0.865 262 R HN 0.236 nan 8.270 nan 0.000 0.437 263 L N 1.084 122.323 121.223 0.026 0.000 1.989 263 L HA -0.219 4.199 4.340 0.129 0.000 0.211 263 L C 2.470 179.407 176.870 0.112 0.000 1.071 263 L CA 1.887 56.763 54.840 0.060 0.000 0.749 263 L CB -0.554 41.506 42.059 0.002 0.000 0.890 263 L HN 0.074 nan 8.230 nan 0.000 0.431 264 R N -1.366 119.189 120.500 0.091 0.000 2.083 264 R HA -0.177 4.240 4.340 0.129 0.000 0.237 264 R C 2.048 178.410 176.300 0.104 0.000 1.137 264 R CA 2.150 58.315 56.100 0.109 0.000 0.951 264 R CB -0.492 29.857 30.300 0.081 0.000 0.851 264 R HN 0.466 nan 8.270 nan 0.000 0.434 265 T N 0.357 114.957 114.554 0.077 0.000 2.788 265 T HA -0.116 4.311 4.350 0.129 0.000 0.268 265 T C 1.756 176.500 174.700 0.073 0.000 1.044 265 T CA 1.359 63.498 62.100 0.065 0.000 1.139 265 T CB -0.236 68.659 68.868 0.044 0.000 0.867 265 T HN 0.476 nan 8.240 nan 0.000 0.454 266 A N 0.268 123.139 122.820 0.084 0.000 1.968 266 A HA -0.049 4.349 4.320 0.129 0.000 0.217 266 A C 2.652 180.309 177.584 0.122 0.000 1.169 266 A CA 1.059 53.147 52.037 0.086 0.000 0.638 266 A CB -1.126 17.923 19.000 0.082 0.000 0.812 266 A HN 0.615 nan 8.150 nan 0.000 0.446 267 C N -0.243 119.163 119.300 0.176 0.000 2.446 267 C HA -0.046 4.491 4.460 0.129 0.000 0.277 267 C C 2.754 177.845 174.990 0.169 0.000 1.275 267 C CA 1.374 60.536 59.018 0.240 0.000 1.727 267 C CB -0.898 27.026 27.740 0.307 0.000 2.010 267 C HN 0.882 nan 8.230 nan 0.000 0.486 268 E N 1.550 121.831 120.200 0.136 0.000 2.204 268 E HA -0.197 4.230 4.350 0.129 0.000 0.194 268 E C 2.087 178.726 176.600 0.064 0.000 0.989 268 E CA 1.309 57.776 56.400 0.111 0.000 0.824 268 E CB -0.594 29.170 29.700 0.107 0.000 0.756 268 E HN 0.571 nan 8.360 nan 0.000 0.477 269 R N 0.080 120.612 120.500 0.055 0.000 2.073 269 R HA 0.043 4.461 4.340 0.129 0.000 0.229 269 R C 2.226 178.531 176.300 0.008 0.000 1.120 269 R CA 1.234 57.350 56.100 0.026 0.000 0.967 269 R CB -0.425 29.891 30.300 0.027 0.000 0.862 269 R HN 0.301 nan 8.270 nan 0.000 0.436 270 A N 1.747 124.583 122.820 0.028 0.000 1.883 270 A HA -0.232 4.165 4.320 0.129 0.000 0.217 270 A C 2.079 179.605 177.584 -0.097 0.000 1.186 270 A CA 1.744 53.785 52.037 0.006 0.000 0.624 270 A CB -0.607 18.448 19.000 0.092 0.000 0.822 270 A HN 0.405 nan 8.150 nan 0.000 0.444 271 K N -0.386 119.933 120.400 -0.135 0.000 2.059 271 K HA -0.253 4.145 4.320 0.129 0.000 0.212 271 K C 2.265 178.722 176.600 -0.238 0.000 1.050 271 K CA 1.954 58.033 56.287 -0.347 0.000 0.927 271 K CB -0.240 32.182 32.500 -0.129 0.000 0.714 271 K HN 0.474 nan 8.250 nan 0.000 0.447 272 R N -0.307 120.137 120.500 -0.093 0.000 2.075 272 R HA -0.068 4.349 4.340 0.129 0.000 0.232 272 R C 2.436 178.695 176.300 -0.069 0.000 1.126 272 R CA 1.815 57.880 56.100 -0.057 0.000 0.963 272 R CB -0.427 29.859 30.300 -0.023 0.000 0.858 272 R HN 0.304 nan 8.270 nan 0.000 0.435 273 T N 1.903 116.416 114.554 -0.068 0.000 2.665 273 T HA -0.136 4.291 4.350 0.129 0.000 0.268 273 T C 1.747 176.402 174.700 -0.075 0.000 1.035 273 T CA 1.182 63.248 62.100 -0.058 0.000 1.151 273 T CB -0.210 68.633 68.868 -0.043 0.000 0.862 273 T HN 0.169 nan 8.240 nan 0.000 0.438 274 L N 1.095 122.242 121.223 -0.127 0.000 2.551 274 L HA -0.060 4.358 4.340 0.129 0.000 0.230 274 L C 2.443 179.251 176.870 -0.103 0.000 1.163 274 L CA 0.560 55.314 54.840 -0.143 0.000 0.826 274 L CB -0.477 41.402 42.059 -0.301 0.000 0.943 274 L HN 0.224 nan 8.230 nan 0.000 0.452 275 S N -1.055 114.592 115.700 -0.089 0.000 2.496 275 S HA -0.043 4.504 4.470 0.129 0.000 0.224 275 S C 1.856 176.435 174.600 -0.034 0.000 0.996 275 S CA 1.064 59.234 58.200 -0.050 0.000 0.927 275 S CB 0.173 63.349 63.200 -0.039 0.000 0.774 275 S HN 0.618 nan 8.310 nan 0.000 0.524 276 S N -0.223 115.456 115.700 -0.035 0.000 2.589 276 S HA 0.278 4.825 4.470 0.129 0.000 0.235 276 S C 0.495 175.083 174.600 -0.020 0.000 1.051 276 S CA -0.526 57.659 58.200 -0.024 0.000 0.978 276 S CB 0.447 63.634 63.200 -0.022 0.000 0.929 276 S HN 0.279 nan 8.310 nan 0.000 0.523 277 S N 1.366 117.052 115.700 -0.024 0.000 2.671 277 S HA 0.568 5.115 4.470 0.129 0.000 0.299 277 S C 0.559 175.152 174.600 -0.012 0.000 1.116 277 S CA -0.141 58.050 58.200 -0.016 0.000 0.912 277 S CB 1.345 64.536 63.200 -0.015 0.000 1.130 277 S HN 0.317 nan 8.310 nan 0.000 0.501 278 T N -2.468 112.085 114.554 -0.001 0.000 3.081 278 T HA 0.239 4.666 4.350 0.129 0.000 0.250 278 T C 0.276 174.987 174.700 0.018 0.000 1.100 278 T CA 0.137 62.244 62.100 0.011 0.000 1.038 278 T CB -0.203 68.674 68.868 0.015 0.000 0.962 278 T HN 0.646 nan 8.240 nan 0.000 0.516 279 Q N -0.027 119.780 119.800 0.012 0.000 2.379 279 Q HA 0.677 5.095 4.340 0.129 0.000 0.278 279 Q C -2.143 173.864 176.000 0.012 0.000 1.068 279 Q CA -0.978 54.839 55.803 0.023 0.000 0.816 279 Q CB 2.285 31.039 28.738 0.027 0.000 1.387 279 Q HN 0.345 nan 8.270 nan 0.000 0.413 280 A N 1.844 124.681 122.820 0.029 0.000 2.343 280 A HA 0.724 5.121 4.320 0.129 0.000 0.308 280 A C -1.136 176.469 177.584 0.034 0.000 1.092 280 A CA -0.521 51.529 52.037 0.022 0.000 0.751 280 A CB 1.848 20.859 19.000 0.018 0.000 1.203 280 A HN 0.572 nan 8.150 nan 0.000 0.452 281 S N 1.443 117.143 115.700 -0.001 0.000 2.489 281 S HA 0.698 5.245 4.470 0.129 0.000 0.291 281 S C -0.384 174.183 174.600 -0.054 0.000 1.151 281 S CA -0.240 57.941 58.200 -0.031 0.000 1.082 281 S CB 0.715 63.883 63.200 -0.053 0.000 1.019 281 S HN 0.546 nan 8.310 nan 0.000 0.492 282 I N 2.480 122.991 120.570 -0.099 0.000 2.466 282 I HA 0.358 4.605 4.170 0.129 0.000 0.289 282 I C -0.437 175.601 176.117 -0.132 0.000 1.026 282 I CA -0.367 60.869 61.300 -0.108 0.000 1.078 282 I CB 1.909 39.831 38.000 -0.130 0.000 1.249 282 I HN 0.536 nan 8.210 nan 0.000 0.429 283 E N 7.537 127.676 120.200 -0.103 0.000 2.182 283 E HA 0.530 4.957 4.350 0.129 0.000 0.258 283 E C -1.079 175.578 176.600 0.095 0.000 0.879 283 E CA -0.462 55.889 56.400 -0.081 0.000 0.754 283 E CB 2.450 31.881 29.700 -0.449 0.000 1.162 283 E HN 0.451 nan 8.360 nan 0.000 0.419 284 I N 2.640 123.370 120.570 0.267 0.000 2.390 284 I HA 0.212 4.459 4.170 0.129 0.000 0.283 284 I C -0.353 175.932 176.117 0.280 0.000 1.016 284 I CA -0.915 60.525 61.300 0.234 0.000 1.151 284 I CB 1.133 39.261 38.000 0.214 0.000 1.293 284 I HN 0.304 nan 8.210 nan 0.000 0.458 285 D N 3.828 124.367 120.400 0.232 0.000 2.414 285 D HA -0.002 4.715 4.640 0.129 0.000 0.242 285 D C 0.809 177.174 176.300 0.109 0.000 1.129 285 D CA 0.642 54.752 54.000 0.183 0.000 0.885 285 D CB 1.049 41.939 40.800 0.150 0.000 1.198 285 D HN 0.580 nan 8.370 nan 0.000 0.437 286 S N 1.068 116.813 115.700 0.075 0.000 3.550 286 S HA -0.226 4.321 4.470 0.129 0.000 0.372 286 S C 0.956 175.584 174.600 0.046 0.000 0.966 286 S CA 0.236 58.463 58.200 0.046 0.000 1.229 286 S CB -1.002 62.213 63.200 0.026 0.000 0.917 286 S HN 0.487 nan 8.310 nan 0.000 0.496 287 L N 1.523 122.789 121.223 0.071 0.000 2.072 287 L HA 0.348 4.765 4.340 0.129 0.000 0.205 287 L C 0.387 177.256 176.870 -0.001 0.000 1.079 287 L CA 1.828 56.674 54.840 0.011 0.000 0.752 287 L CB 0.089 42.120 42.059 -0.046 0.000 0.906 287 L HN 0.718 nan 8.230 nan 0.000 0.436 288 Y N -0.084 120.129 120.300 -0.145 0.000 2.441 288 Y HA 0.279 4.907 4.550 0.130 0.000 0.334 288 Y C -0.009 175.890 175.900 -0.001 0.000 1.061 288 Y CA -1.361 56.657 58.100 -0.135 0.000 1.032 288 Y CB 0.951 39.210 38.460 -0.335 0.000 1.266 288 Y HN 0.282 nan 8.280 nan 0.000 0.441 289 E N 4.044 123.922 120.200 -0.536 0.000 2.257 289 E HA -0.297 4.130 4.350 0.129 0.000 0.224 289 E C 1.046 177.582 176.600 -0.107 0.000 1.286 289 E CA 1.186 57.390 56.400 -0.328 0.000 0.716 289 E CB -1.232 28.281 29.700 -0.311 0.000 1.159 289 E HN 1.225 nan 8.360 nan 0.000 0.367 290 G N -0.458 108.299 108.800 -0.071 0.000 2.159 290 G HA2 -0.327 3.710 3.960 0.129 0.000 0.256 290 G HA3 -0.327 3.710 3.960 0.129 0.000 0.256 290 G C 0.290 175.190 174.900 0.000 0.000 0.977 290 G CA 0.324 45.408 45.100 -0.027 0.000 0.652 290 G HN 0.406 nan 8.290 nan 0.000 0.531 291 I N 1.555 122.151 120.570 0.043 0.000 2.365 291 I HA 0.290 4.538 4.170 0.129 0.000 0.291 291 I C -0.165 175.990 176.117 0.063 0.000 1.004 291 I CA -0.871 60.439 61.300 0.016 0.000 1.311 291 I CB 0.874 38.849 38.000 -0.041 0.000 1.401 291 I HN -0.083 nan 8.210 nan 0.000 0.491 292 D N 5.398 125.770 120.400 -0.047 0.000 2.382 292 D HA 0.140 4.857 4.640 0.129 0.000 0.245 292 D C -0.729 175.588 176.300 0.030 0.000 1.120 292 D CA 0.288 54.235 54.000 -0.088 0.000 0.890 292 D CB 0.948 41.496 40.800 -0.420 0.000 1.201 292 D HN 0.213 nan 8.370 nan 0.000 0.433 293 F N 3.662 123.621 119.950 0.015 0.000 2.434 293 F HA 0.238 4.842 4.527 0.128 0.000 0.367 293 F C -1.501 174.456 175.800 0.261 0.000 1.093 293 F CA -0.822 57.272 58.000 0.156 0.000 1.085 293 F CB 0.208 39.360 39.000 0.253 0.000 1.322 293 F HN 0.093 nan 8.300 nan 0.000 0.452 294 Y N 3.346 123.461 120.300 -0.309 0.000 2.341 294 Y HA 0.675 5.302 4.550 0.128 0.000 0.337 294 Y C 0.568 176.131 175.900 -0.562 0.000 1.014 294 Y CA -1.342 56.551 58.100 -0.345 0.000 1.111 294 Y CB 1.561 39.930 38.460 -0.152 0.000 1.194 294 Y HN 0.524 nan 8.280 nan 0.000 0.462 295 T N 1.181 115.500 114.554 -0.391 0.000 2.718 295 T HA 0.677 5.104 4.350 0.129 0.000 0.306 295 T C -1.255 173.335 174.700 -0.183 0.000 1.485 295 T CA -0.526 61.348 62.100 -0.375 0.000 0.997 295 T CB 1.072 69.504 68.868 -0.727 0.000 1.504 295 T HN 0.708 nan 8.240 nan 0.000 0.497 296 S N 1.001 116.695 115.700 -0.009 0.000 2.651 296 S HA 0.875 5.422 4.470 0.129 0.000 0.279 296 S C -1.383 173.383 174.600 0.278 0.000 1.148 296 S CA -0.838 57.415 58.200 0.087 0.000 0.837 296 S CB 1.690 64.921 63.200 0.051 0.000 1.138 296 S HN 0.966 nan 8.310 nan 0.000 0.478 297 I N 1.723 122.450 120.570 0.262 0.000 2.607 297 I HA 0.510 4.758 4.170 0.129 0.000 0.290 297 I C -0.276 175.930 176.117 0.149 0.000 1.129 297 I CA -0.390 61.076 61.300 0.277 0.000 1.042 297 I CB 2.272 40.502 38.000 0.384 0.000 1.242 297 I HN 1.075 nan 8.210 nan 0.000 0.421 298 T N 2.655 117.280 114.554 0.119 0.000 2.882 298 T HA 0.305 4.732 4.350 0.129 0.000 0.287 298 T C 1.062 175.824 174.700 0.103 0.000 1.014 298 T CA -0.320 61.831 62.100 0.085 0.000 1.049 298 T CB 1.583 70.491 68.868 0.067 0.000 1.001 298 T HN 0.817 nan 8.240 nan 0.000 0.525 299 R N 1.114 121.668 120.500 0.089 0.000 2.083 299 R HA -0.077 4.340 4.340 0.129 0.000 0.237 299 R C 2.609 179.008 176.300 0.165 0.000 1.137 299 R CA 1.754 57.935 56.100 0.135 0.000 0.951 299 R CB -1.077 29.274 30.300 0.086 0.000 0.851 299 R HN 0.862 nan 8.270 nan 0.000 0.434 300 A N 0.510 123.386 122.820 0.094 0.000 1.940 300 A HA -0.209 4.188 4.320 0.129 0.000 0.219 300 A C 2.147 179.751 177.584 0.033 0.000 1.176 300 A CA 1.737 53.811 52.037 0.060 0.000 0.631 300 A CB -0.514 18.508 19.000 0.036 0.000 0.814 300 A HN 0.307 nan 8.150 nan 0.000 0.446 301 R N -1.119 119.401 120.500 0.033 0.000 2.092 301 R HA -0.071 4.346 4.340 0.129 0.000 0.231 301 R C 1.743 177.999 176.300 -0.073 0.000 1.119 301 R CA 1.684 57.761 56.100 -0.037 0.000 0.970 301 R CB -0.915 29.360 30.300 -0.041 0.000 0.864 301 R HN 0.481 nan 8.270 nan 0.000 0.440 302 F N 1.624 121.500 119.950 -0.123 0.000 2.095 302 F HA -0.149 4.457 4.527 0.131 0.000 0.298 302 F C 1.621 177.349 175.800 -0.120 0.000 1.104 302 F CA 2.049 59.981 58.000 -0.114 0.000 1.232 302 F CB -0.225 38.767 39.000 -0.013 0.000 0.987 302 F HN 0.149 nan 8.300 nan 0.000 0.475 303 E N -0.228 119.923 120.200 -0.081 0.000 2.110 303 E HA -0.267 4.160 4.350 0.129 0.000 0.193 303 E C 2.154 178.556 176.600 -0.331 0.000 0.988 303 E CA 1.364 57.679 56.400 -0.141 0.000 0.804 303 E CB -0.389 29.370 29.700 0.098 0.000 0.745 303 E HN 0.611 nan 8.360 nan 0.000 0.458 304 E N 1.008 121.072 120.200 -0.227 0.000 2.072 304 E HA -0.165 4.262 4.350 0.129 0.000 0.191 304 E C 2.123 178.545 176.600 -0.297 0.000 0.985 304 E CA 0.516 56.787 56.400 -0.216 0.000 0.801 304 E CB 0.024 29.643 29.700 -0.136 0.000 0.750 304 E HN 0.212 nan 8.360 nan 0.000 0.452 305 L N 0.412 121.415 121.223 -0.365 0.000 2.187 305 L HA -0.176 4.241 4.340 0.129 0.000 0.213 305 L C 1.249 177.853 176.870 -0.444 0.000 1.100 305 L CA 1.241 55.859 54.840 -0.370 0.000 0.765 305 L CB -0.207 41.624 42.059 -0.380 0.000 0.904 305 L HN 0.136 nan 8.230 nan 0.000 0.437 306 N N -1.312 116.957 118.700 -0.718 0.000 2.204 306 N HA 0.198 5.015 4.740 0.129 0.000 0.219 306 N C 1.518 176.463 175.510 -0.943 0.000 1.151 306 N CA 0.398 52.867 53.050 -0.968 0.000 0.867 306 N CB 0.535 37.959 38.487 -1.772 0.000 1.043 306 N HN 0.140 nan 8.380 nan 0.000 0.516 307 A N 1.805 124.286 122.820 -0.565 0.000 1.873 307 A HA -0.283 4.114 4.320 0.129 0.000 0.218 307 A C 1.910 179.368 177.584 -0.210 0.000 1.193 307 A CA 2.171 54.006 52.037 -0.337 0.000 0.629 307 A CB -0.551 18.332 19.000 -0.195 0.000 0.826 307 A HN 0.493 nan 8.150 nan 0.000 0.447 308 D N 0.484 120.782 120.400 -0.170 0.000 2.104 308 D HA -0.193 4.524 4.640 0.129 0.000 0.194 308 D C 1.920 178.190 176.300 -0.050 0.000 0.994 308 D CA 1.653 55.603 54.000 -0.084 0.000 0.830 308 D CB -0.914 39.846 40.800 -0.067 0.000 0.959 308 D HN 0.498 nan 8.370 nan 0.000 0.452 309 L N -0.857 120.312 121.223 -0.090 0.000 2.017 309 L HA -0.140 4.277 4.340 0.129 0.000 0.208 309 L C 2.812 179.774 176.870 0.152 0.000 1.073 309 L CA 0.956 55.821 54.840 0.042 0.000 0.745 309 L CB -0.537 41.592 42.059 0.116 0.000 0.894 309 L HN -0.092 nan 8.230 nan 0.000 0.432 310 F N 0.493 120.362 119.950 -0.134 0.000 2.075 310 F HA -0.207 4.388 4.527 0.113 0.000 0.297 310 F C 2.825 178.574 175.800 -0.085 0.000 1.113 310 F CA 1.318 59.214 58.000 -0.174 0.000 1.218 310 F CB -1.076 37.779 39.000 -0.243 0.000 0.984 310 F HN -0.013 nan 8.300 nan 0.000 0.472 311 R N 0.607 121.188 120.500 0.135 0.000 2.105 311 R HA -0.078 4.339 4.340 0.129 0.000 0.239 311 R C 2.384 178.722 176.300 0.063 0.000 1.135 311 R CA 1.370 57.513 56.100 0.071 0.000 0.967 311 R CB -1.293 29.028 30.300 0.036 0.000 0.861 311 R HN 0.294 nan 8.270 nan 0.000 0.442 312 G N -1.250 107.592 108.800 0.070 0.000 2.535 312 G HA2 -0.246 3.792 3.960 0.129 0.000 0.218 312 G HA3 -0.246 3.792 3.960 0.129 0.000 0.218 312 G C 1.225 176.193 174.900 0.114 0.000 1.122 312 G CA 1.224 46.370 45.100 0.078 0.000 0.769 312 G HN 0.555 nan 8.290 nan 0.000 0.549 313 T N -0.841 113.776 114.554 0.105 0.000 3.035 313 T HA 0.099 4.527 4.350 0.129 0.000 0.268 313 T C 2.219 177.094 174.700 0.292 0.000 1.109 313 T CA 0.400 62.582 62.100 0.138 0.000 1.119 313 T CB -0.129 68.706 68.868 -0.056 0.000 0.900 313 T HN 0.228 nan 8.240 nan 0.000 0.503 314 L N 0.703 121.987 121.223 0.101 0.000 2.395 314 L HA 0.047 4.464 4.340 0.129 0.000 0.218 314 L C 2.177 178.982 176.870 -0.108 0.000 1.130 314 L CA 0.636 55.415 54.840 -0.102 0.000 0.826 314 L CB -0.401 41.523 42.059 -0.225 0.000 0.941 314 L HN 0.192 nan 8.230 nan 0.000 0.451 315 D N 0.488 120.899 120.400 0.019 0.000 2.077 315 D HA -0.112 4.605 4.640 0.129 0.000 0.196 315 D C -0.389 175.923 176.300 0.019 0.000 0.986 315 D CA 1.091 55.104 54.000 0.023 0.000 0.829 315 D CB -1.655 39.173 40.800 0.046 0.000 0.983 315 D HN 0.156 nan 8.370 nan 0.000 0.453 316 P HA -0.150 nan 4.420 nan 0.000 0.218 316 P C 1.821 179.092 177.300 -0.048 0.000 1.154 316 P CA 0.877 63.950 63.100 -0.046 0.000 0.872 316 P CB 0.016 31.619 31.700 -0.162 0.000 0.790 317 V N -0.055 119.854 119.914 -0.007 0.000 2.332 317 V HA -0.266 3.931 4.120 0.129 0.000 0.248 317 V C 2.256 178.358 176.094 0.013 0.000 1.055 317 V CA 1.943 64.246 62.300 0.005 0.000 1.038 317 V CB -1.128 30.658 31.823 -0.062 0.000 0.651 317 V HN 0.230 nan 8.190 nan 0.000 0.450 318 E N -0.318 119.867 120.200 -0.025 0.000 2.152 318 E HA -0.154 4.273 4.350 0.129 0.000 0.192 318 E C 2.307 178.949 176.600 0.069 0.000 0.983 318 E CA 0.753 57.200 56.400 0.079 0.000 0.818 318 E CB -0.093 29.659 29.700 0.086 0.000 0.758 318 E HN 0.589 nan 8.360 nan 0.000 0.467 319 K N 0.826 121.246 120.400 0.033 0.000 2.057 319 K HA -0.110 4.287 4.320 0.129 0.000 0.207 319 K C 2.291 178.908 176.600 0.028 0.000 1.049 319 K CA 1.046 57.346 56.287 0.023 0.000 0.931 319 K CB -0.186 32.313 32.500 -0.002 0.000 0.714 319 K HN 0.022 nan 8.250 nan 0.000 0.440 320 A N 1.999 124.835 122.820 0.026 0.000 1.865 320 A HA -0.184 4.213 4.320 0.129 0.000 0.217 320 A C 2.259 179.890 177.584 0.078 0.000 1.191 320 A CA 1.481 53.543 52.037 0.042 0.000 0.623 320 A CB -0.885 18.141 19.000 0.043 0.000 0.826 320 A HN 0.163 nan 8.150 nan 0.000 0.444 321 L N -0.727 120.567 121.223 0.117 0.000 2.012 321 L HA -0.258 4.159 4.340 0.129 0.000 0.210 321 L C 2.810 179.737 176.870 0.095 0.000 1.073 321 L CA 2.076 56.998 54.840 0.137 0.000 0.748 321 L CB -0.555 41.620 42.059 0.194 0.000 0.891 321 L HN 0.591 nan 8.230 nan 0.000 0.431 322 R N 0.367 120.914 120.500 0.079 0.000 2.094 322 R HA -0.224 4.193 4.340 0.129 0.000 0.239 322 R C 1.811 178.140 176.300 0.048 0.000 1.137 322 R CA 2.360 58.495 56.100 0.057 0.000 0.943 322 R CB -0.425 29.904 30.300 0.047 0.000 0.850 322 R HN 0.248 nan 8.270 nan 0.000 0.433 323 D N 0.203 120.630 120.400 0.044 0.000 2.218 323 D HA -0.075 4.643 4.640 0.129 0.000 0.204 323 D C 1.447 177.772 176.300 0.043 0.000 0.976 323 D CA 1.507 55.529 54.000 0.037 0.000 0.853 323 D CB -0.061 40.756 40.800 0.028 0.000 0.939 323 D HN 0.497 nan 8.370 nan 0.000 0.481 324 A N -0.114 122.738 122.820 0.054 0.000 2.251 324 A HA 0.070 4.467 4.320 0.129 0.000 0.209 324 A C 0.806 178.424 177.584 0.056 0.000 1.187 324 A CA 0.144 52.216 52.037 0.059 0.000 0.823 324 A CB -0.224 18.820 19.000 0.073 0.000 0.846 324 A HN 0.131 nan 8.150 nan 0.000 0.486 325 K N -1.841 118.590 120.400 0.052 0.000 3.117 325 K HA -0.153 4.244 4.320 0.129 0.000 0.269 325 K C -0.778 175.853 176.600 0.052 0.000 1.098 325 K CA 0.635 56.950 56.287 0.047 0.000 0.785 325 K CB -1.837 30.686 32.500 0.038 0.000 1.242 325 K HN 0.532 nan 8.250 nan 0.000 0.491 326 L N 0.255 121.518 121.223 0.066 0.000 2.342 326 L HA 0.401 4.818 4.340 0.129 0.000 0.271 326 L C 0.137 177.053 176.870 0.076 0.000 1.008 326 L CA -1.046 53.838 54.840 0.074 0.000 0.818 326 L CB 1.510 43.626 42.059 0.096 0.000 1.296 326 L HN -0.027 nan 8.230 nan 0.000 0.427 327 D N 0.520 120.955 120.400 0.058 0.000 2.225 327 D HA 0.120 4.837 4.640 0.129 0.000 0.249 327 D C 0.727 177.073 176.300 0.076 0.000 1.052 327 D CA -0.369 53.657 54.000 0.042 0.000 0.909 327 D CB 1.416 42.222 40.800 0.008 0.000 1.186 327 D HN 0.421 nan 8.370 nan 0.000 0.431 328 K N -0.307 120.125 120.400 0.054 0.000 2.360 328 K HA -0.131 4.266 4.320 0.129 0.000 0.201 328 K C 1.157 177.875 176.600 0.196 0.000 1.046 328 K CA 1.166 57.544 56.287 0.152 0.000 0.945 328 K CB -0.067 32.259 32.500 -0.290 0.000 0.750 328 K HN 0.255 nan 8.250 nan 0.000 0.464 329 S N 0.988 116.714 115.700 0.043 0.000 2.436 329 S HA -0.098 4.449 4.470 0.129 0.000 0.228 329 S C 1.585 176.146 174.600 -0.064 0.000 1.014 329 S CA 0.366 58.567 58.200 0.002 0.000 0.950 329 S CB -0.145 63.035 63.200 -0.034 0.000 0.784 329 S HN 0.447 nan 8.310 nan 0.000 0.504 330 Q N 0.230 120.000 119.800 -0.050 0.000 2.373 330 Q HA 0.320 4.737 4.340 0.129 0.000 0.206 330 Q C -0.828 175.057 176.000 -0.192 0.000 0.942 330 Q CA -0.085 55.637 55.803 -0.136 0.000 0.953 330 Q CB -0.174 28.550 28.738 -0.023 0.000 1.022 330 Q HN 0.429 nan 8.270 nan 0.000 0.502 331 I N 0.484 120.976 120.570 -0.131 0.000 2.315 331 I HA 0.012 4.259 4.170 0.129 0.000 0.291 331 I C 0.850 176.814 176.117 -0.256 0.000 1.006 331 I CA -0.259 60.961 61.300 -0.133 0.000 1.265 331 I CB 0.799 38.717 38.000 -0.137 0.000 1.387 331 I HN 0.154 nan 8.210 nan 0.000 0.475 332 H N 3.975 123.002 119.070 -0.072 0.000 2.582 332 H HA 0.299 4.932 4.556 0.128 0.000 0.269 332 H C -0.494 174.773 175.328 -0.102 0.000 0.962 332 H CA 0.249 56.255 56.048 -0.069 0.000 1.230 332 H CB 0.941 30.675 29.762 -0.046 0.000 1.445 332 H HN 0.465 nan 8.280 nan 0.000 0.528 333 D N 0.769 121.161 120.400 -0.013 0.000 2.947 333 D HA 0.356 5.073 4.640 0.129 0.000 0.224 333 D C -0.596 175.610 176.300 -0.158 0.000 1.230 333 D CA -0.363 53.587 54.000 -0.083 0.000 0.871 333 D CB 2.954 43.731 40.800 -0.038 0.000 1.671 333 D HN -0.004 nan 8.370 nan 0.000 0.507 334 I N 1.171 121.618 120.570 -0.205 0.000 2.465 334 I HA 0.377 4.624 4.170 0.129 0.000 0.291 334 I C -0.445 175.568 176.117 -0.173 0.000 1.014 334 I CA -0.894 60.283 61.300 -0.205 0.000 1.093 334 I CB 2.291 40.121 38.000 -0.283 0.000 1.267 334 I HN -0.056 nan 8.210 nan 0.000 0.431 335 V N 6.776 126.636 119.914 -0.090 0.000 2.604 335 V HA 0.449 4.646 4.120 0.129 0.000 0.305 335 V C -0.181 175.937 176.094 0.040 0.000 1.043 335 V CA -0.645 61.593 62.300 -0.103 0.000 0.888 335 V CB 2.217 34.032 31.823 -0.013 0.000 0.995 335 V HN 0.465 nan 8.190 nan 0.000 0.429 336 L N 5.210 126.456 121.223 0.038 0.000 2.272 336 L HA 0.677 5.094 4.340 0.129 0.000 0.289 336 L C -0.760 176.217 176.870 0.179 0.000 1.032 336 L CA -0.464 54.454 54.840 0.131 0.000 0.810 336 L CB 1.640 43.731 42.059 0.053 0.000 1.205 336 L HN 0.367 nan 8.230 nan 0.000 0.422 337 V N 1.808 121.850 119.914 0.213 0.000 2.876 337 V HA 0.898 5.095 4.120 0.129 0.000 0.312 337 V C 0.118 176.311 176.094 0.165 0.000 1.085 337 V CA -0.489 61.909 62.300 0.163 0.000 0.945 337 V CB 1.898 33.803 31.823 0.135 0.000 1.017 337 V HN 0.963 nan 8.190 nan 0.000 0.428 338 G N 2.608 111.480 108.800 0.119 0.000 2.788 338 G HA2 0.211 4.249 3.960 0.129 0.000 0.686 338 G HA3 0.211 4.249 3.960 0.129 0.000 0.686 338 G C 0.673 175.634 174.900 0.102 0.000 1.147 338 G CA -0.073 45.094 45.100 0.113 0.000 0.755 338 G HN 1.432 nan 8.290 nan 0.000 0.634 339 G N 0.300 109.144 108.800 0.073 0.000 2.442 339 G HA2 -0.033 4.005 3.960 0.129 0.000 0.219 339 G HA3 -0.033 4.005 3.960 0.129 0.000 0.219 339 G C 2.071 177.027 174.900 0.094 0.000 1.141 339 G CA 2.063 47.197 45.100 0.056 0.000 0.763 339 G HN 1.439 nan 8.290 nan 0.000 0.554 340 S N 0.482 116.269 115.700 0.144 0.000 2.442 340 S HA -0.124 4.423 4.470 0.129 0.000 0.236 340 S C 2.522 177.199 174.600 0.129 0.000 1.007 340 S CA 1.627 59.946 58.200 0.198 0.000 0.965 340 S CB -0.411 62.985 63.200 0.326 0.000 0.773 340 S HN 0.730 nan 8.310 nan 0.000 0.504 341 T N 0.294 114.929 114.554 0.134 0.000 3.155 341 T HA 0.056 4.483 4.350 0.129 0.000 0.264 341 T C 1.348 176.052 174.700 0.007 0.000 1.160 341 T CA 0.405 62.560 62.100 0.091 0.000 1.075 341 T CB -0.295 68.666 68.868 0.155 0.000 0.921 341 T HN 0.321 nan 8.240 nan 0.000 0.533 342 R N 0.247 120.757 120.500 0.017 0.000 2.307 342 R HA 0.294 4.711 4.340 0.129 0.000 0.199 342 R C 0.259 176.538 176.300 -0.036 0.000 1.000 342 R CA 0.129 56.225 56.100 -0.008 0.000 1.023 342 R CB -0.284 30.020 30.300 0.006 0.000 0.908 342 R HN 0.468 nan 8.270 nan 0.000 0.473 343 I N 2.459 122.990 120.570 -0.065 0.000 2.436 343 I HA 0.034 4.281 4.170 0.129 0.000 0.289 343 I C -1.474 174.547 176.117 -0.159 0.000 1.083 343 I CA -1.929 59.303 61.300 -0.113 0.000 1.372 343 I CB 1.253 39.116 38.000 -0.227 0.000 1.408 343 I HN -0.208 nan 8.210 nan 0.000 0.516 344 P HA -0.227 nan 4.420 nan 0.000 0.216 344 P C 1.476 178.698 177.300 -0.130 0.000 1.154 344 P CA 1.153 64.200 63.100 -0.089 0.000 0.865 344 P CB 0.207 31.884 31.700 -0.038 0.000 0.789 345 K N -0.172 120.126 120.400 -0.169 0.000 2.097 345 K HA -0.048 4.349 4.320 0.129 0.000 0.205 345 K C 1.963 178.384 176.600 -0.298 0.000 1.050 345 K CA 1.232 57.410 56.287 -0.183 0.000 0.938 345 K CB -1.211 31.232 32.500 -0.095 0.000 0.718 345 K HN 0.086 nan 8.250 nan 0.000 0.442 346 I N 0.544 120.815 120.570 -0.498 0.000 2.226 346 I HA -0.308 3.939 4.170 0.129 0.000 0.245 346 I C 2.251 178.172 176.117 -0.327 0.000 1.100 346 I CA 1.327 62.359 61.300 -0.447 0.000 1.374 346 I CB -0.166 37.540 38.000 -0.490 0.000 1.057 346 I HN 0.276 nan 8.210 nan 0.000 0.413 347 Q N 0.235 119.878 119.800 -0.263 0.000 2.224 347 Q HA -0.244 4.173 4.340 0.129 0.000 0.203 347 Q C 2.123 178.038 176.000 -0.140 0.000 0.970 347 Q CA 1.250 56.929 55.803 -0.206 0.000 0.865 347 Q CB -0.037 28.613 28.738 -0.146 0.000 0.922 347 Q HN 0.401 nan 8.270 nan 0.000 0.445 348 K N 0.804 121.134 120.400 -0.118 0.000 2.137 348 K HA -0.042 4.355 4.320 0.129 0.000 0.202 348 K C 1.846 178.419 176.600 -0.044 0.000 1.052 348 K CA 0.410 56.659 56.287 -0.065 0.000 0.961 348 K CB 0.104 32.574 32.500 -0.049 0.000 0.741 348 K HN 0.075 nan 8.250 nan 0.000 0.452 349 L N 0.776 121.958 121.223 -0.068 0.000 2.083 349 L HA -0.157 4.260 4.340 0.129 0.000 0.209 349 L C 2.299 179.168 176.870 -0.002 0.000 1.083 349 L CA 0.536 55.358 54.840 -0.030 0.000 0.752 349 L CB -0.330 41.701 42.059 -0.045 0.000 0.899 349 L HN 0.239 nan 8.230 nan 0.000 0.433 350 L N -0.432 120.752 121.223 -0.066 0.000 2.068 350 L HA -0.169 4.248 4.340 0.129 0.000 0.204 350 L C 2.531 179.495 176.870 0.157 0.000 1.076 350 L CA 1.535 56.377 54.840 0.003 0.000 0.753 350 L CB -0.532 41.384 42.059 -0.240 0.000 0.910 350 L HN 0.184 nan 8.230 nan 0.000 0.439 351 Q N -0.429 119.402 119.800 0.051 0.000 2.197 351 Q HA -0.236 4.181 4.340 0.129 0.000 0.207 351 Q C 1.506 177.565 176.000 0.098 0.000 0.984 351 Q CA 2.290 58.133 55.803 0.066 0.000 0.869 351 Q CB -0.114 28.627 28.738 0.004 0.000 0.906 351 Q HN 0.549 nan 8.270 nan 0.000 0.426 352 D N -1.534 118.917 120.400 0.086 0.000 2.324 352 D HA -0.026 4.691 4.640 0.129 0.000 0.212 352 D C 1.305 177.639 176.300 0.055 0.000 0.984 352 D CA 0.254 54.289 54.000 0.058 0.000 0.885 352 D CB -0.332 40.489 40.800 0.034 0.000 0.996 352 D HN 0.269 nan 8.370 nan 0.000 0.505 353 F N 0.989 120.888 119.950 -0.084 0.000 2.095 353 F HA -0.143 4.472 4.527 0.147 0.000 0.298 353 F C 1.019 176.626 175.800 -0.323 0.000 1.104 353 F CA 1.247 59.114 58.000 -0.220 0.000 1.232 353 F CB -0.233 38.590 39.000 -0.294 0.000 0.987 353 F HN -0.202 nan 8.300 nan 0.000 0.475 354 F N 2.323 122.339 119.950 0.110 0.000 2.913 354 F HA 0.168 4.769 4.527 0.123 0.000 0.306 354 F C 0.580 176.350 175.800 -0.050 0.000 1.205 354 F CA -0.399 57.595 58.000 -0.009 0.000 1.359 354 F CB -1.232 37.812 39.000 0.074 0.000 1.260 354 F HN -0.012 nan 8.300 nan 0.000 0.545 355 N N 1.236 119.937 118.700 0.001 0.000 2.685 355 N HA -0.249 4.568 4.740 0.129 0.000 0.251 355 N C 1.230 176.753 175.510 0.022 0.000 1.020 355 N CA 1.302 54.344 53.050 -0.012 0.000 0.762 355 N CB -1.247 37.213 38.487 -0.045 0.000 0.958 355 N HN 0.766 nan 8.380 nan 0.000 0.539 356 G N -2.997 105.833 108.800 0.048 0.000 2.130 356 G HA2 -0.285 3.752 3.960 0.129 0.000 0.216 356 G HA3 -0.285 3.752 3.960 0.129 0.000 0.216 356 G C 1.014 175.934 174.900 0.033 0.000 0.999 356 G CA 1.233 46.353 45.100 0.032 0.000 0.686 356 G HN 0.883 nan 8.290 nan 0.000 0.515 357 K N -1.155 119.283 120.400 0.064 0.000 2.281 357 K HA 0.561 4.958 4.320 0.129 0.000 0.203 357 K C 1.420 178.008 176.600 -0.019 0.000 1.046 357 K CA 2.498 58.801 56.287 0.026 0.000 0.938 357 K CB -1.134 31.385 32.500 0.032 0.000 0.737 357 K HN 2.648 nan 8.250 nan 0.000 0.458 358 E N -1.739 118.447 120.200 -0.023 0.000 7.552 358 E HA 0.089 4.516 4.350 0.129 0.000 0.415 358 E C -0.384 176.163 176.600 -0.088 0.000 0.495 358 E CA 0.491 56.862 56.400 -0.049 0.000 0.933 358 E CB -2.255 27.419 29.700 -0.044 0.000 0.951 358 E HN 0.847 nan 8.360 nan 0.000 0.262 359 L N 2.147 123.310 121.223 -0.101 0.000 2.334 359 L HA 0.601 5.018 4.340 0.129 0.000 0.273 359 L C 0.697 177.450 176.870 -0.195 0.000 1.013 359 L CA -1.347 53.405 54.840 -0.146 0.000 0.816 359 L CB 1.977 43.958 42.059 -0.129 0.000 1.278 359 L HN 0.690 nan 8.230 nan 0.000 0.431 360 N N 3.709 122.215 118.700 -0.323 0.000 2.401 360 N HA 0.121 4.938 4.740 0.129 0.000 0.255 360 N C 0.130 175.365 175.510 -0.458 0.000 1.110 360 N CA -0.033 52.647 53.050 -0.618 0.000 0.949 360 N CB 1.107 38.883 38.487 -1.184 0.000 1.110 360 N HN 0.681 nan 8.380 nan 0.000 0.490 361 K N -0.716 119.608 120.400 -0.127 0.000 2.614 361 K HA 0.125 4.523 4.320 0.129 0.000 0.192 361 K C 0.160 176.844 176.600 0.140 0.000 1.398 361 K CA -0.226 56.103 56.287 0.069 0.000 1.074 361 K CB -0.216 32.277 32.500 -0.011 0.000 1.182 361 K HN 0.093 nan 8.250 nan 0.000 0.604 362 S N 1.385 117.211 115.700 0.209 0.000 2.428 362 S HA 0.120 4.667 4.470 0.129 0.000 0.230 362 S C 1.036 175.650 174.600 0.023 0.000 1.014 362 S CA 0.273 58.538 58.200 0.108 0.000 0.957 362 S CB -0.339 62.925 63.200 0.107 0.000 0.784 362 S HN 0.280 nan 8.310 nan 0.000 0.499 363 I N 2.960 123.513 120.570 -0.030 0.000 2.441 363 I HA 0.083 4.330 4.170 0.129 0.000 0.287 363 I C 0.576 176.639 176.117 -0.090 0.000 1.049 363 I CA -0.435 60.721 61.300 -0.240 0.000 1.381 363 I CB 0.232 37.816 38.000 -0.693 0.000 1.409 363 I HN 0.138 nan 8.210 nan 0.000 0.523 364 N N 8.813 127.469 118.700 -0.073 0.000 2.142 364 N HA -0.077 4.741 4.740 0.129 0.000 0.282 364 N C -1.388 174.113 175.510 -0.014 0.000 1.342 364 N CA -0.749 52.284 53.050 -0.029 0.000 0.831 364 N CB 0.749 39.221 38.487 -0.024 0.000 1.083 364 N HN 0.400 nan 8.380 nan 0.000 0.492 365 P HA -0.157 nan 4.420 nan 0.000 0.221 365 P C -0.026 177.296 177.300 0.038 0.000 1.145 365 P CA 1.168 64.297 63.100 0.048 0.000 0.795 365 P CB 0.257 31.996 31.700 0.065 0.000 0.775 366 D N -0.002 120.405 120.400 0.011 0.000 2.277 366 D HA -0.060 4.657 4.640 0.129 0.000 0.208 366 D C 1.562 177.866 176.300 0.007 0.000 0.962 366 D CA 0.902 54.901 54.000 -0.003 0.000 0.865 366 D CB 0.123 40.892 40.800 -0.051 0.000 0.939 366 D HN 0.416 nan 8.370 nan 0.000 0.510 367 E N 0.048 120.254 120.200 0.009 0.000 2.465 367 E HA 0.204 4.631 4.350 0.129 0.000 0.209 367 E C 1.907 178.537 176.600 0.051 0.000 0.951 367 E CA 0.005 56.422 56.400 0.029 0.000 0.997 367 E CB 0.515 30.234 29.700 0.031 0.000 1.025 367 E HN 0.040 nan 8.360 nan 0.000 0.500 368 A N 1.261 124.082 122.820 0.002 0.000 1.917 368 A HA -0.192 4.205 4.320 0.129 0.000 0.219 368 A C 2.401 180.010 177.584 0.041 0.000 1.182 368 A CA 1.416 53.427 52.037 -0.044 0.000 0.633 368 A CB -0.734 18.239 19.000 -0.046 0.000 0.819 368 A HN 0.119 nan 8.150 nan 0.000 0.448 369 V N -0.436 119.504 119.914 0.043 0.000 2.343 369 V HA -0.223 3.974 4.120 0.129 0.000 0.247 369 V C 3.014 179.131 176.094 0.039 0.000 1.051 369 V CA 1.953 64.271 62.300 0.031 0.000 1.036 369 V CB -1.163 30.666 31.823 0.010 0.000 0.654 369 V HN 0.631 nan 8.190 nan 0.000 0.451 370 A N -1.432 121.419 122.820 0.051 0.000 1.969 370 A HA -0.216 4.181 4.320 0.129 0.000 0.218 370 A C 2.126 179.747 177.584 0.061 0.000 1.169 370 A CA 1.620 53.681 52.037 0.040 0.000 0.635 370 A CB -0.700 18.317 19.000 0.030 0.000 0.810 370 A HN 0.628 nan 8.150 nan 0.000 0.445 371 Y N 0.558 120.837 120.300 -0.035 0.000 2.145 371 Y HA -0.121 4.506 4.550 0.129 0.000 0.286 371 Y C 2.486 178.371 175.900 -0.024 0.000 1.145 371 Y CA 1.616 59.696 58.100 -0.033 0.000 1.148 371 Y CB -0.430 37.987 38.460 -0.071 0.000 0.981 371 Y HN 0.294 nan 8.280 nan 0.000 0.507 372 G N -0.799 108.137 108.800 0.227 0.000 2.443 372 G HA2 -0.188 3.849 3.960 0.129 0.000 0.219 372 G HA3 -0.188 3.849 3.960 0.129 0.000 0.219 372 G C 1.679 176.592 174.900 0.022 0.000 1.131 372 G CA 0.680 45.851 45.100 0.118 0.000 0.775 372 G HN 0.557 nan 8.290 nan 0.000 0.547 373 A N 0.915 123.738 122.820 0.005 0.000 1.968 373 A HA 0.453 4.850 4.320 0.129 0.000 0.217 373 A C 2.723 180.288 177.584 -0.033 0.000 1.169 373 A CA 1.806 53.828 52.037 -0.025 0.000 0.638 373 A CB -0.501 18.486 19.000 -0.022 0.000 0.812 373 A HN 0.590 nan 8.150 nan 0.000 0.446 374 A N -0.357 122.443 122.820 -0.034 0.000 1.897 374 A HA 0.065 4.462 4.320 0.129 0.000 0.215 374 A C 2.183 179.738 177.584 -0.048 0.000 1.181 374 A CA 1.566 53.581 52.037 -0.036 0.000 0.620 374 A CB -0.935 18.028 19.000 -0.062 0.000 0.821 374 A HN 0.343 nan 8.150 nan 0.000 0.443 375 V N -0.084 119.780 119.914 -0.083 0.000 2.252 375 V HA -0.328 3.869 4.120 0.129 0.000 0.249 375 V C 2.766 178.735 176.094 -0.209 0.000 1.056 375 V CA 2.494 64.667 62.300 -0.211 0.000 1.022 375 V CB -0.839 30.917 31.823 -0.111 0.000 0.641 375 V HN 0.650 nan 8.190 nan 0.000 0.445 376 Q N -0.068 119.667 119.800 -0.108 0.000 2.119 376 Q HA -0.051 4.366 4.340 0.129 0.000 0.201 376 Q C 2.171 178.123 176.000 -0.079 0.000 0.972 376 Q CA 1.803 57.554 55.803 -0.086 0.000 0.847 376 Q CB -0.652 28.051 28.738 -0.059 0.000 0.903 376 Q HN 0.627 nan 8.270 nan 0.000 0.433 377 A N 0.027 122.808 122.820 -0.065 0.000 1.940 377 A HA -0.115 4.282 4.320 0.129 0.000 0.219 377 A C 2.208 179.762 177.584 -0.051 0.000 1.176 377 A CA 1.852 53.862 52.037 -0.046 0.000 0.631 377 A CB -0.977 18.006 19.000 -0.027 0.000 0.814 377 A HN 0.463 nan 8.150 nan 0.000 0.446 378 A N -0.344 122.426 122.820 -0.083 0.000 1.897 378 A HA 0.005 4.402 4.320 0.129 0.000 0.215 378 A C 2.085 179.605 177.584 -0.108 0.000 1.181 378 A CA 1.330 53.315 52.037 -0.086 0.000 0.620 378 A CB -0.530 18.383 19.000 -0.146 0.000 0.821 378 A HN 0.456 nan 8.150 nan 0.000 0.443 379 I N -0.674 119.805 120.570 -0.151 0.000 2.361 379 I HA -0.206 4.041 4.170 0.129 0.000 0.251 379 I C 1.691 177.770 176.117 -0.064 0.000 1.133 379 I CA 0.785 62.015 61.300 -0.117 0.000 1.413 379 I CB 0.021 37.945 38.000 -0.127 0.000 1.073 379 I HN 0.199 nan 8.210 nan 0.000 0.424 380 L N -0.657 120.535 121.223 -0.053 0.000 2.558 380 L HA 0.147 4.564 4.340 0.129 0.000 0.225 380 L C 1.280 178.137 176.870 -0.022 0.000 1.128 380 L CA 0.818 55.639 54.840 -0.032 0.000 0.868 380 L CB -0.692 41.350 42.059 -0.028 0.000 1.006 380 L HN 0.021 nan 8.230 nan 0.000 0.454 381 S N 0.000 115.686 115.700 -0.024 0.000 2.498 381 S HA 0.000 4.547 4.470 0.129 0.000 0.327 381 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 381 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517