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 1kbp_1_A DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.368 176.300 0.113 0.000 0.893 9 R CA 0.000 56.224 56.100 0.207 0.000 0.921 9 R CB 0.000 30.428 30.300 0.214 0.000 0.687 10 D N 2.264 122.698 120.400 0.056 0.000 2.382 10 D HA 0.196 4.836 4.640 -0.000 0.000 0.245 10 D C 0.603 176.779 176.300 -0.206 0.000 1.120 10 D CA 0.314 54.300 54.000 -0.023 0.000 0.890 10 D CB 0.843 41.726 40.800 0.138 0.000 1.201 10 D HN 0.044 nan 8.370 nan 0.000 0.433 11 M N 3.749 123.084 119.600 -0.442 0.000 2.248 11 M HA 0.124 4.604 4.480 -0.000 0.000 0.345 11 M C -1.854 174.417 176.300 -0.048 0.000 1.243 11 M CA -1.100 53.817 55.300 -0.638 0.000 1.090 11 M CB 0.436 32.563 32.600 -0.788 0.000 1.683 11 M HN 0.091 nan 8.290 nan 0.000 0.450 12 P HA 0.039 nan 4.420 nan 0.000 0.272 12 P C 0.410 177.870 177.300 0.267 0.000 1.230 12 P CA -0.109 63.071 63.100 0.132 0.000 0.788 12 P CB 0.722 32.490 31.700 0.114 0.000 0.949 13 L N 1.276 122.622 121.223 0.204 0.000 2.129 13 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 13 L C 1.777 178.825 176.870 0.297 0.000 1.087 13 L CA 2.310 57.278 54.840 0.212 0.000 0.757 13 L CB -0.986 41.106 42.059 0.056 0.000 0.896 13 L HN 0.483 nan 8.230 nan 0.000 0.434 14 D N -2.149 118.367 120.400 0.192 0.000 2.349 14 D HA -0.043 4.596 4.640 -0.000 0.000 0.224 14 D C 0.755 177.116 176.300 0.102 0.000 1.029 14 D CA -0.059 54.026 54.000 0.140 0.000 0.879 14 D CB -0.040 40.816 40.800 0.093 0.000 0.906 14 D HN 0.001 nan 8.370 nan 0.000 0.528 15 S N 1.830 117.565 115.700 0.058 0.000 2.573 15 S HA -0.079 4.390 4.470 -0.000 0.000 0.297 15 S C 1.142 175.661 174.600 -0.136 0.000 1.280 15 S CA 0.232 58.343 58.200 -0.148 0.000 1.061 15 S CB 0.577 63.465 63.200 -0.520 0.000 0.812 15 S HN 0.448 nan 8.310 nan 0.000 0.500 16 D N 2.642 122.989 120.400 -0.089 0.000 2.271 16 D HA -0.133 4.506 4.640 -0.000 0.000 0.207 16 D C 1.495 177.766 176.300 -0.047 0.000 0.983 16 D CA 0.729 54.709 54.000 -0.033 0.000 0.878 16 D CB -0.302 40.490 40.800 -0.013 0.000 0.920 16 D HN 0.357 nan 8.370 nan 0.000 0.479 17 V N -0.577 119.219 119.914 -0.196 0.000 2.871 17 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 17 V C 1.251 177.345 176.094 -0.000 0.000 1.082 17 V CA 0.807 63.012 62.300 -0.157 0.000 1.105 17 V CB -0.554 31.087 31.823 -0.303 0.000 0.713 17 V HN -0.012 nan 8.190 nan 0.000 0.473 18 F N 0.084 120.063 119.950 0.050 0.000 2.765 18 F HA 0.393 4.919 4.527 -0.000 0.000 0.302 18 F C 1.227 177.066 175.800 0.065 0.000 1.111 18 F CA -0.911 57.124 58.000 0.060 0.000 1.359 18 F CB -0.737 38.277 39.000 0.024 0.000 1.097 18 F HN 0.008 nan 8.300 nan 0.000 0.577 19 R N 0.661 121.289 120.500 0.213 0.000 2.640 19 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 19 R C -0.238 176.148 176.300 0.144 0.000 1.024 19 R CA -0.112 56.078 56.100 0.150 0.000 1.085 19 R CB 0.279 30.642 30.300 0.104 0.000 0.963 19 R HN 0.004 nan 8.270 nan 0.000 0.426 20 V N 5.005 124.990 119.914 0.117 0.000 2.407 20 V HA 0.503 4.622 4.120 -0.000 0.000 0.278 20 V C -1.994 174.156 176.094 0.092 0.000 1.037 20 V CA -2.287 60.078 62.300 0.107 0.000 0.900 20 V CB 1.364 33.242 31.823 0.092 0.000 0.983 20 V HN 0.748 nan 8.190 nan 0.000 0.459 21 P HA 0.179 nan 4.420 nan 0.000 0.262 21 P C -2.617 174.723 177.300 0.067 0.000 1.182 21 P CA -0.498 62.650 63.100 0.081 0.000 0.761 21 P CB -0.089 31.667 31.700 0.093 0.000 0.795 22 P HA 0.346 nan 4.420 nan 0.000 0.274 22 P C 0.097 177.429 177.300 0.053 0.000 1.231 22 P CA 0.402 63.534 63.100 0.054 0.000 0.790 22 P CB 0.911 32.639 31.700 0.047 0.000 0.951 23 G N 0.691 109.531 108.800 0.067 0.000 2.465 23 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.681 23 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.681 23 G C -1.909 173.056 174.900 0.109 0.000 1.340 23 G CA -0.988 44.163 45.100 0.084 0.000 0.884 23 G HN 0.549 nan 8.290 nan 0.000 0.650 24 Y N 2.557 122.879 120.300 0.037 0.000 2.402 24 Y HA 0.456 5.006 4.550 -0.000 0.000 0.333 24 Y C 1.377 177.311 175.900 0.056 0.000 1.076 24 Y CA 0.820 58.946 58.100 0.043 0.000 1.299 24 Y CB 0.377 38.856 38.460 0.032 0.000 1.197 24 Y HN 0.982 nan 8.280 nan 0.000 0.517 25 N N 3.638 121.977 118.700 -0.603 0.000 2.714 25 N HA -0.230 4.509 4.740 -0.000 0.000 0.253 25 N C -1.263 174.182 175.510 -0.109 0.000 1.024 25 N CA 0.257 53.045 53.050 -0.437 0.000 0.726 25 N CB -0.679 37.445 38.487 -0.605 0.000 0.908 25 N HN 0.761 nan 8.380 nan 0.000 0.542 26 A N 1.434 124.230 122.820 -0.040 0.000 2.320 26 A HA 0.497 4.817 4.320 -0.000 0.000 0.287 26 A C -2.125 175.504 177.584 0.075 0.000 1.181 26 A CA -1.050 51.004 52.037 0.028 0.000 0.831 26 A CB 0.588 19.612 19.000 0.039 0.000 1.102 26 A HN 0.177 nan 8.150 nan 0.000 0.513 27 P HA 0.082 nan 4.420 nan 0.000 0.261 27 P C -0.401 177.001 177.300 0.169 0.000 1.183 27 P CA 0.556 63.745 63.100 0.149 0.000 0.761 27 P CB 0.374 32.034 31.700 -0.068 0.000 0.785 28 Q N 1.810 121.743 119.800 0.221 0.000 2.528 28 Q HA 0.424 4.764 4.340 -0.000 0.000 0.289 28 Q C -0.778 175.344 176.000 0.204 0.000 1.091 28 Q CA -0.975 54.938 55.803 0.184 0.000 0.797 28 Q CB 1.284 30.113 28.738 0.152 0.000 1.466 28 Q HN 0.245 nan 8.270 nan 0.000 0.436 29 Q N -0.837 119.068 119.800 0.175 0.000 2.468 29 Q HA -0.121 4.219 4.340 -0.000 0.000 0.289 29 Q C -0.771 175.376 176.000 0.246 0.000 1.299 29 Q CA 0.518 56.438 55.803 0.194 0.000 0.838 29 Q CB -1.893 26.968 28.738 0.205 0.000 1.195 29 Q HN 0.484 nan 8.270 nan 0.000 0.456 30 V N 1.165 121.143 119.914 0.107 0.000 2.715 30 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 30 V C 0.308 176.413 176.094 0.018 0.000 1.054 30 V CA 0.863 63.141 62.300 -0.037 0.000 1.077 30 V CB 0.621 32.184 31.823 -0.433 0.000 0.972 30 V HN 0.517 nan 8.190 nan 0.000 0.484 31 H N 2.364 121.375 119.070 -0.099 0.000 3.094 31 H HA 0.764 5.320 4.556 -0.000 0.000 0.346 31 H C -0.978 174.337 175.328 -0.021 0.000 1.238 31 H CA -1.109 54.905 56.048 -0.057 0.000 1.209 31 H CB 1.189 30.988 29.762 0.061 0.000 1.911 31 H HN 0.654 nan 8.280 nan 0.000 0.540 32 I N -0.301 120.326 120.570 0.096 0.000 3.042 32 I HA 0.942 5.112 4.170 -0.000 0.000 0.310 32 I C -1.271 174.914 176.117 0.113 0.000 1.117 32 I CA -0.860 60.434 61.300 -0.010 0.000 1.003 32 I CB 2.819 40.690 38.000 -0.216 0.000 1.228 32 I HN 0.904 nan 8.210 nan 0.000 0.443 33 T N 0.357 114.931 114.554 0.034 0.000 2.792 33 T HA 0.286 4.635 4.350 -0.000 0.000 0.303 33 T C -0.878 173.794 174.700 -0.047 0.000 1.310 33 T CA -0.757 61.380 62.100 0.063 0.000 1.007 33 T CB 1.411 70.377 68.868 0.164 0.000 1.335 33 T HN 0.865 nan 8.240 nan 0.000 0.504 34 Q N -0.339 119.454 119.800 -0.013 0.000 2.361 34 Q HA 0.457 4.796 4.340 -0.000 0.000 0.276 34 Q C 0.918 176.874 176.000 -0.072 0.000 1.022 34 Q CA 0.437 56.209 55.803 -0.053 0.000 0.898 34 Q CB 0.251 28.994 28.738 0.009 0.000 1.246 34 Q HN 0.999 nan 8.270 nan 0.000 0.410 35 G N 2.882 111.610 108.800 -0.119 0.000 3.324 35 G HA2 0.116 4.076 3.960 -0.000 0.000 0.251 35 G HA3 0.116 4.076 3.960 -0.000 0.000 0.251 35 G C -0.705 174.125 174.900 -0.116 0.000 1.072 35 G CA 0.258 45.281 45.100 -0.129 0.000 0.787 35 G HN 0.797 nan 8.290 nan 0.000 0.537 36 D N -1.232 119.117 120.400 -0.085 0.000 2.812 36 D HA 0.200 4.839 4.640 -0.000 0.000 0.318 36 D C 0.836 177.122 176.300 -0.024 0.000 1.234 36 D CA -0.862 53.099 54.000 -0.065 0.000 0.989 36 D CB 0.534 41.293 40.800 -0.068 0.000 1.442 36 D HN -0.179 nan 8.370 nan 0.000 0.537 37 L N 0.106 121.323 121.223 -0.009 0.000 2.179 37 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 37 L C 1.700 178.575 176.870 0.009 0.000 1.096 37 L CA 1.818 56.663 54.840 0.009 0.000 0.779 37 L CB -0.127 41.940 42.059 0.013 0.000 0.922 37 L HN 0.542 nan 8.230 nan 0.000 0.443 38 V N -4.398 115.534 119.914 0.030 0.000 3.643 38 V HA 0.621 4.741 4.120 -0.000 0.000 0.280 38 V C 1.251 177.432 176.094 0.145 0.000 1.351 38 V CA 0.580 62.931 62.300 0.085 0.000 1.073 38 V CB 0.220 32.125 31.823 0.138 0.000 0.863 38 V HN 0.433 nan 8.190 nan 0.000 0.436 39 G N 2.125 110.960 108.800 0.059 0.000 2.336 39 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.194 39 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.194 39 G C 0.721 175.564 174.900 -0.096 0.000 0.999 39 G CA -0.074 45.058 45.100 0.052 0.000 0.669 39 G HN 0.772 nan 8.290 nan 0.000 0.482 40 R N 0.170 120.546 120.500 -0.206 0.000 3.534 40 R HA 0.760 5.099 4.340 -0.000 0.000 0.312 40 R C 0.050 176.219 176.300 -0.218 0.000 1.419 40 R CA 0.456 56.375 56.100 -0.302 0.000 1.262 40 R CB 0.340 30.341 30.300 -0.499 0.000 1.437 40 R HN 1.210 nan 8.270 nan 0.000 0.627 41 A N 1.502 124.197 122.820 -0.208 0.000 2.594 41 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 41 A C -1.287 176.134 177.584 -0.273 0.000 1.056 41 A CA -0.888 51.014 52.037 -0.225 0.000 0.693 41 A CB 1.811 20.710 19.000 -0.168 0.000 1.278 41 A HN 0.248 nan 8.150 nan 0.000 0.408 42 M N 1.539 120.934 119.600 -0.343 0.000 2.550 42 M HA 0.539 5.019 4.480 -0.000 0.000 0.292 42 M C -1.286 174.826 176.300 -0.313 0.000 1.221 42 M CA -0.263 54.791 55.300 -0.410 0.000 0.873 42 M CB 1.838 33.997 32.600 -0.734 0.000 1.727 42 M HN 0.640 nan 8.290 nan 0.000 0.459 43 I N 3.741 124.164 120.570 -0.244 0.000 2.355 43 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 43 I C -0.498 175.515 176.117 -0.174 0.000 0.999 43 I CA -0.660 60.544 61.300 -0.161 0.000 1.163 43 I CB 1.312 39.260 38.000 -0.087 0.000 1.316 43 I HN 0.405 nan 8.210 nan 0.000 0.454 44 I N 4.968 125.443 120.570 -0.159 0.000 2.392 44 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 44 I C 0.072 176.205 176.117 0.027 0.000 0.985 44 I CA -0.204 61.002 61.300 -0.156 0.000 1.221 44 I CB 1.415 39.293 38.000 -0.203 0.000 1.366 44 I HN 0.466 nan 8.210 nan 0.000 0.467 45 S N 5.495 121.145 115.700 -0.082 0.000 2.541 45 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 45 S C -1.134 173.353 174.600 -0.189 0.000 1.112 45 S CA -0.746 57.267 58.200 -0.312 0.000 0.925 45 S CB 2.359 65.169 63.200 -0.650 0.000 1.067 45 S HN 0.760 nan 8.310 nan 0.000 0.479 46 W N -0.070 120.971 121.300 -0.432 0.000 2.895 46 W HA 0.809 5.469 4.660 -0.000 0.000 0.377 46 W C -2.526 173.953 176.519 -0.066 0.000 1.191 46 W CA -1.050 56.164 57.345 -0.218 0.000 1.179 46 W CB 0.370 29.748 29.460 -0.137 0.000 1.469 46 W HN 0.471 nan 8.180 nan 0.000 0.577 47 V N 1.921 121.964 119.914 0.216 0.000 2.709 47 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 47 V C -0.371 175.893 176.094 0.284 0.000 1.062 47 V CA -0.586 61.791 62.300 0.129 0.000 0.901 47 V CB 1.849 33.714 31.823 0.069 0.000 1.003 47 V HN 0.677 nan 8.190 nan 0.000 0.425 48 T N 1.862 116.593 114.554 0.295 0.000 2.841 48 T HA 0.620 4.969 4.350 -0.000 0.000 0.283 48 T C 0.316 175.172 174.700 0.259 0.000 1.000 48 T CA -0.753 61.522 62.100 0.292 0.000 0.977 48 T CB 1.913 70.999 68.868 0.363 0.000 0.979 48 T HN 0.426 nan 8.240 nan 0.000 0.446 49 M N 0.776 120.464 119.600 0.146 0.000 2.449 49 M HA 0.140 4.620 4.480 -0.000 0.000 0.262 49 M C 0.645 177.028 176.300 0.138 0.000 1.152 49 M CA 0.174 55.529 55.300 0.093 0.000 1.104 49 M CB -0.062 32.546 32.600 0.013 0.000 1.416 49 M HN 0.614 nan 8.290 nan 0.000 0.519 50 D N 1.988 122.411 120.400 0.039 0.000 2.137 50 D HA -0.001 4.638 4.640 -0.000 0.000 0.202 50 D C 0.435 176.796 176.300 0.102 0.000 0.970 50 D CA 1.089 55.075 54.000 -0.022 0.000 0.837 50 D CB 0.420 40.951 40.800 -0.448 0.000 0.981 50 D HN 0.555 nan 8.370 nan 0.000 0.475 51 E N -1.820 118.396 120.200 0.028 0.000 2.423 51 E HA 0.256 4.606 4.350 -0.000 0.000 0.280 51 E C -2.607 173.687 176.600 -0.510 0.000 1.030 51 E CA -1.448 54.832 56.400 -0.199 0.000 0.812 51 E CB 1.759 31.418 29.700 -0.068 0.000 1.313 51 E HN -0.357 nan 8.360 nan 0.000 0.456 52 P HA -0.218 nan 4.420 nan 0.000 0.216 52 P C 0.681 177.916 177.300 -0.109 0.000 1.167 52 P CA 2.974 65.546 63.100 -0.879 0.000 0.933 52 P CB -0.242 31.054 31.700 -0.673 0.000 0.793 53 G N -2.024 106.748 108.800 -0.046 0.000 2.782 53 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.228 53 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.228 53 G C -0.207 174.771 174.900 0.131 0.000 1.372 53 G CA -0.259 44.889 45.100 0.080 0.000 0.862 53 G HN 0.428 nan 8.290 nan 0.000 0.547 54 S N -1.234 114.535 115.700 0.116 0.000 2.585 54 S HA 0.660 5.129 4.470 -0.000 0.000 0.277 54 S C 1.069 175.773 174.600 0.174 0.000 1.241 54 S CA 0.530 58.808 58.200 0.131 0.000 1.041 54 S CB 1.285 64.551 63.200 0.110 0.000 0.987 54 S HN 1.356 nan 8.310 nan 0.000 0.512 55 S N 2.475 118.308 115.700 0.222 0.000 2.574 55 S HA 0.426 4.896 4.470 -0.000 0.000 0.242 55 S C 0.240 175.042 174.600 0.336 0.000 0.982 55 S CA -0.370 58.001 58.200 0.285 0.000 0.977 55 S CB 0.077 63.404 63.200 0.212 0.000 0.814 55 S HN 0.828 nan 8.310 nan 0.000 0.464 56 A N 1.184 124.165 122.820 0.268 0.000 2.293 56 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 56 A C -0.270 177.438 177.584 0.206 0.000 1.119 56 A CA -0.388 51.777 52.037 0.214 0.000 0.823 56 A CB 0.704 19.794 19.000 0.149 0.000 1.097 56 A HN 0.237 nan 8.150 nan 0.000 0.491 57 V N 1.725 121.761 119.914 0.203 0.000 2.709 57 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 57 V C 0.021 176.301 176.094 0.309 0.000 1.062 57 V CA -0.649 61.760 62.300 0.183 0.000 0.901 57 V CB 1.767 33.679 31.823 0.150 0.000 1.003 57 V HN 1.006 nan 8.190 nan 0.000 0.425 58 R N 3.718 124.420 120.500 0.337 0.000 2.460 58 R HA 0.715 5.055 4.340 -0.000 0.000 0.303 58 R C -1.653 175.026 176.300 0.632 0.000 0.968 58 R CA -0.409 55.950 56.100 0.431 0.000 0.889 58 R CB 1.492 31.993 30.300 0.335 0.000 1.123 58 R HN 0.791 nan 8.270 nan 0.000 0.455 59 Y N 1.193 121.759 120.300 0.443 0.000 2.581 59 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 59 Y C -1.963 174.278 175.900 0.569 0.000 1.108 59 Y CA -1.721 56.594 58.100 0.358 0.000 1.033 59 Y CB 0.932 39.516 38.460 0.207 0.000 1.318 59 Y HN 0.742 nan 8.280 nan 0.000 0.459 60 W N 0.666 122.164 121.300 0.330 0.000 3.363 60 W HA 0.752 5.412 4.660 -0.000 0.000 0.306 60 W C -1.594 175.033 176.519 0.180 0.000 1.253 60 W CA -1.141 56.306 57.345 0.170 0.000 1.195 60 W CB 0.712 30.197 29.460 0.042 0.000 1.366 60 W HN 0.817 nan 8.180 nan 0.000 0.551 61 S N 0.076 115.795 115.700 0.032 0.000 2.617 61 S HA 0.179 4.648 4.470 -0.000 0.000 0.269 61 S C 0.706 175.273 174.600 -0.055 0.000 1.292 61 S CA 0.143 58.077 58.200 -0.443 0.000 1.010 61 S CB 1.955 64.784 63.200 -0.619 0.000 0.944 61 S HN 0.792 nan 8.310 nan 0.000 0.536 62 E N 1.564 121.709 120.200 -0.092 0.000 2.051 62 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 62 E C 1.762 178.418 176.600 0.094 0.000 0.991 62 E CA 1.681 58.158 56.400 0.129 0.000 0.799 62 E CB -0.148 29.602 29.700 0.083 0.000 0.748 62 E HN 0.821 nan 8.360 nan 0.000 0.449 63 K N 0.660 121.067 120.400 0.011 0.000 1.964 63 K HA -0.135 4.184 4.320 -0.000 0.000 0.218 63 K C 1.338 177.961 176.600 0.038 0.000 1.043 63 K CA 1.372 57.670 56.287 0.018 0.000 0.966 63 K CB -0.643 31.854 32.500 -0.006 0.000 0.739 63 K HN -0.025 nan 8.250 nan 0.000 0.443 64 N N 1.514 120.234 118.700 0.032 0.000 2.895 64 N HA 0.011 4.751 4.740 -0.000 0.000 0.277 64 N C 0.242 175.810 175.510 0.096 0.000 1.185 64 N CA -0.213 52.867 53.050 0.050 0.000 1.106 64 N CB 0.437 38.953 38.487 0.048 0.000 1.422 64 N HN 0.485 nan 8.380 nan 0.000 0.521 65 G N 2.333 111.196 108.800 0.106 0.000 3.024 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.202 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.202 65 G C 0.718 175.642 174.900 0.041 0.000 1.195 65 G CA -0.158 45.031 45.100 0.148 0.000 0.924 65 G HN 0.667 nan 8.290 nan 0.000 0.500 66 R N 0.534 121.073 120.500 0.065 0.000 2.316 66 R HA 0.243 4.583 4.340 -0.000 0.000 0.314 66 R C -0.268 176.054 176.300 0.037 0.000 1.069 66 R CA -0.399 55.706 56.100 0.008 0.000 0.959 66 R CB 0.388 30.696 30.300 0.014 0.000 0.987 66 R HN 0.016 nan 8.270 nan 0.000 0.446 67 K N 4.976 125.339 120.400 -0.063 0.000 2.276 67 K HA 0.191 4.511 4.320 -0.000 0.000 0.285 67 K C -0.270 176.274 176.600 -0.093 0.000 1.062 67 K CA -0.271 55.990 56.287 -0.043 0.000 0.918 67 K CB 1.272 33.645 32.500 -0.211 0.000 1.055 67 K HN 0.519 nan 8.250 nan 0.000 0.477 68 R N 2.045 122.404 120.500 -0.235 0.000 2.828 68 R HA 0.574 4.914 4.340 -0.000 0.000 0.264 68 R C -0.313 175.874 176.300 -0.187 0.000 1.022 68 R CA -0.743 55.172 56.100 -0.307 0.000 1.021 68 R CB 1.380 31.352 30.300 -0.547 0.000 1.163 68 R HN 0.465 nan 8.270 nan 0.000 0.494 69 I N 0.925 121.509 120.570 0.024 0.000 2.498 69 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 69 I C -0.863 175.415 176.117 0.269 0.000 1.032 69 I CA -0.734 60.678 61.300 0.186 0.000 1.073 69 I CB 2.100 40.172 38.000 0.120 0.000 1.251 69 I HN 0.656 nan 8.210 nan 0.000 0.426 70 A N 6.728 129.747 122.820 0.331 0.000 2.330 70 A HA 0.676 4.996 4.320 -0.000 0.000 0.327 70 A C -0.771 176.915 177.584 0.170 0.000 1.155 70 A CA -0.627 51.549 52.037 0.232 0.000 0.803 70 A CB 1.398 20.504 19.000 0.177 0.000 1.208 70 A HN 0.504 nan 8.150 nan 0.000 0.477 71 K N 1.535 122.010 120.400 0.125 0.000 2.235 71 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 71 K C 0.352 177.006 176.600 0.091 0.000 0.980 71 K CA 0.064 56.419 56.287 0.113 0.000 0.849 71 K CB 1.533 34.086 32.500 0.089 0.000 1.098 71 K HN 0.920 nan 8.250 nan 0.000 0.445 72 G N 2.105 110.969 108.800 0.107 0.000 3.039 72 G HA2 0.436 4.396 3.960 -0.000 0.000 0.159 72 G HA3 0.436 4.396 3.960 -0.000 0.000 0.159 72 G C -0.774 174.149 174.900 0.038 0.000 1.284 72 G CA -0.085 45.054 45.100 0.065 0.000 0.996 72 G HN 0.347 nan 8.290 nan 0.000 0.592 73 K N -0.341 120.058 120.400 -0.002 0.000 2.443 73 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 73 K C -1.163 175.370 176.600 -0.111 0.000 0.972 73 K CA -0.690 55.581 56.287 -0.027 0.000 0.833 73 K CB 2.123 34.616 32.500 -0.012 0.000 1.317 73 K HN 0.451 nan 8.250 nan 0.000 0.441 74 M N 1.521 121.044 119.600 -0.129 0.000 2.465 74 M HA 0.441 4.921 4.480 -0.000 0.000 0.316 74 M C -1.062 175.146 176.300 -0.154 0.000 1.121 74 M CA -0.238 54.892 55.300 -0.283 0.000 0.934 74 M CB 1.747 34.167 32.600 -0.300 0.000 1.692 74 M HN 0.689 nan 8.290 nan 0.000 0.444 75 S N 1.854 117.459 115.700 -0.159 0.000 2.625 75 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 75 S C -0.767 173.824 174.600 -0.015 0.000 1.161 75 S CA -0.659 57.541 58.200 -0.001 0.000 0.820 75 S CB 1.996 65.273 63.200 0.128 0.000 1.137 75 S HN 0.829 nan 8.310 nan 0.000 0.470 76 T N -1.227 113.340 114.554 0.020 0.000 2.864 76 T HA 0.827 5.177 4.350 -0.000 0.000 0.299 76 T C -1.319 173.282 174.700 -0.165 0.000 1.166 76 T CA -0.816 61.208 62.100 -0.126 0.000 1.007 76 T CB 1.354 70.110 68.868 -0.187 0.000 1.219 76 T HN 1.534 nan 8.240 nan 0.000 0.506 77 Y N -1.229 118.827 120.300 -0.406 0.000 2.625 77 Y HA 0.840 5.390 4.550 -0.000 0.000 0.338 77 Y C -1.236 174.520 175.900 -0.240 0.000 1.123 77 Y CA -1.491 56.307 58.100 -0.502 0.000 1.046 77 Y CB 1.518 39.276 38.460 -1.171 0.000 1.299 77 Y HN 0.820 nan 8.280 nan 0.000 0.464 78 R N 1.579 122.019 120.500 -0.100 0.000 2.670 78 R HA 0.451 4.790 4.340 -0.000 0.000 0.289 78 R C -0.973 175.482 176.300 0.257 0.000 0.965 78 R CA -0.664 55.401 56.100 -0.058 0.000 0.899 78 R CB 2.037 32.288 30.300 -0.082 0.000 1.173 78 R HN 0.792 nan 8.270 nan 0.000 0.456 79 F N 1.151 121.240 119.950 0.231 0.000 2.403 79 F HA 0.231 4.757 4.527 -0.000 0.000 0.263 79 F C 0.894 176.846 175.800 0.255 0.000 1.020 79 F CA 0.524 58.692 58.000 0.280 0.000 1.091 79 F CB 0.032 39.217 39.000 0.307 0.000 1.141 79 F HN 0.476 nan 8.300 nan 0.000 0.633 80 F N 1.045 121.038 119.950 0.071 0.000 2.083 80 F HA 0.209 4.735 4.527 -0.000 0.000 0.225 80 F C 1.244 177.043 175.800 -0.002 0.000 1.146 80 F CA 0.391 58.319 58.000 -0.120 0.000 1.267 80 F CB -0.817 38.118 39.000 -0.108 0.000 1.684 80 F HN 0.021 nan 8.300 nan 0.000 0.436 81 N N -0.055 118.505 118.700 -0.233 0.000 2.251 81 N HA 0.026 4.766 4.740 -0.000 0.000 0.217 81 N C -0.753 174.745 175.510 -0.020 0.000 1.124 81 N CA -0.174 52.697 53.050 -0.298 0.000 0.843 81 N CB -0.792 37.472 38.487 -0.371 0.000 1.024 81 N HN 0.457 nan 8.380 nan 0.000 0.501 82 Y N 0.992 121.291 120.300 -0.001 0.000 2.387 82 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 82 Y C -0.700 175.124 175.900 -0.126 0.000 1.133 82 Y CA -0.730 57.365 58.100 -0.010 0.000 1.152 82 Y CB 1.502 40.027 38.460 0.108 0.000 1.215 82 Y HN -0.026 nan 8.280 nan 0.000 0.466 83 S N 3.712 118.783 115.700 -1.047 0.000 2.672 83 S HA 0.323 4.793 4.470 -0.000 0.000 0.291 83 S C -0.775 173.062 174.600 -1.271 0.000 1.145 83 S CA -0.958 56.702 58.200 -0.899 0.000 1.013 83 S CB 0.969 63.837 63.200 -0.553 0.000 1.017 83 S HN 0.838 nan 8.310 nan 0.000 0.487 84 S N 2.759 117.813 115.700 -1.077 0.000 2.596 84 S HA 0.617 5.087 4.470 -0.000 0.000 0.260 84 S C 0.917 175.080 174.600 -0.727 0.000 1.336 84 S CA -0.130 57.593 58.200 -0.795 0.000 0.993 84 S CB 0.272 63.009 63.200 -0.772 0.000 0.923 84 S HN 0.837 nan 8.310 nan 0.000 0.567 85 G N -0.422 108.035 108.800 -0.571 0.000 2.714 85 G HA2 0.530 4.490 3.960 -0.000 0.000 0.197 85 G HA3 0.530 4.490 3.960 -0.000 0.000 0.197 85 G C -0.997 173.341 174.900 -0.936 0.000 1.449 85 G CA -0.970 43.661 45.100 -0.781 0.000 1.065 85 G HN 0.600 nan 8.290 nan 0.000 0.575 86 F N 0.471 120.315 119.950 -0.177 0.000 2.361 86 F HA 0.469 4.996 4.527 -0.000 0.000 0.364 86 F C 0.348 175.872 175.800 -0.460 0.000 1.120 86 F CA -0.546 57.273 58.000 -0.301 0.000 1.102 86 F CB 1.164 40.009 39.000 -0.258 0.000 1.183 86 F HN -0.009 nan 8.300 nan 0.000 0.476 87 I N 4.054 124.393 120.570 -0.383 0.000 2.395 87 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 87 I C -0.365 175.249 176.117 -0.839 0.000 1.023 87 I CA -0.343 60.655 61.300 -0.504 0.000 1.350 87 I CB 0.631 38.436 38.000 -0.325 0.000 1.409 87 I HN 0.549 nan 8.210 nan 0.000 0.507 88 H N 4.277 122.735 119.070 -1.020 0.000 2.569 88 H HA 0.585 5.140 4.556 -0.000 0.000 0.357 88 H C -0.862 173.673 175.328 -1.320 0.000 1.153 88 H CA -0.638 54.690 56.048 -1.199 0.000 1.193 88 H CB 1.390 29.983 29.762 -1.948 0.000 1.602 88 H HN 0.435 nan 8.280 nan 0.000 0.523 89 H N 1.279 120.051 119.070 -0.496 0.000 2.934 89 H HA 0.357 4.912 4.556 -0.000 0.000 0.340 89 H C -0.930 174.290 175.328 -0.180 0.000 1.008 89 H CA -0.535 55.288 56.048 -0.376 0.000 1.317 89 H CB 1.808 31.282 29.762 -0.480 0.000 1.670 89 H HN 0.590 nan 8.280 nan 0.000 0.516 90 T N 2.535 117.120 114.554 0.051 0.000 2.886 90 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 90 T C -0.025 174.673 174.700 -0.004 0.000 1.012 90 T CA -0.577 61.565 62.100 0.070 0.000 0.982 90 T CB 1.776 70.762 68.868 0.196 0.000 1.018 90 T HN 0.401 nan 8.240 nan 0.000 0.451 91 T N 3.609 118.138 114.554 -0.041 0.000 2.756 91 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 91 T C 0.276 174.895 174.700 -0.136 0.000 0.985 91 T CA -0.459 61.577 62.100 -0.106 0.000 0.955 91 T CB 0.190 68.997 68.868 -0.101 0.000 0.930 91 T HN 0.413 nan 8.240 nan 0.000 0.451 92 I N 4.823 125.253 120.570 -0.234 0.000 2.428 92 I HA 0.462 4.631 4.170 -0.000 0.000 0.289 92 I C 0.847 176.806 176.117 -0.263 0.000 1.019 92 I CA -0.574 60.527 61.300 -0.331 0.000 1.351 92 I CB 0.702 38.351 38.000 -0.585 0.000 1.412 92 I HN 0.579 nan 8.210 nan 0.000 0.513 93 R N 4.149 124.544 120.500 -0.175 0.000 2.922 93 R HA 0.567 4.907 4.340 -0.000 0.000 0.256 93 R C -0.619 175.629 176.300 -0.086 0.000 1.138 93 R CA -1.095 54.925 56.100 -0.133 0.000 0.995 93 R CB 0.726 30.974 30.300 -0.088 0.000 1.226 93 R HN 0.337 nan 8.270 nan 0.000 0.481 94 K N 0.713 121.065 120.400 -0.080 0.000 3.077 94 K HA -0.159 4.161 4.320 -0.000 0.000 0.264 94 K C -0.450 176.130 176.600 -0.034 0.000 1.008 94 K CA 0.480 56.739 56.287 -0.045 0.000 0.740 94 K CB -1.438 31.069 32.500 0.011 0.000 1.273 94 K HN 0.435 nan 8.250 nan 0.000 0.477 95 L N 0.466 121.619 121.223 -0.117 0.000 2.456 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.257 95 L C 0.925 177.784 176.870 -0.018 0.000 1.162 95 L CA -0.342 54.445 54.840 -0.088 0.000 0.808 95 L CB 0.438 42.336 42.059 -0.269 0.000 1.136 95 L HN 0.049 nan 8.230 nan 0.000 0.466 96 K N 0.365 120.889 120.400 0.208 0.000 2.118 96 K HA 0.345 4.664 4.320 -0.000 0.000 0.267 96 K C -1.100 175.601 176.600 0.168 0.000 0.991 96 K CA -0.592 55.791 56.287 0.160 0.000 0.916 96 K CB 1.024 33.660 32.500 0.226 0.000 1.041 96 K HN 0.193 nan 8.250 nan 0.000 0.455 97 Y N 1.286 121.682 120.300 0.159 0.000 2.379 97 Y HA -0.086 4.464 4.550 -0.000 0.000 0.337 97 Y C 1.060 177.048 175.900 0.147 0.000 1.238 97 Y CA 0.243 58.429 58.100 0.143 0.000 1.405 97 Y CB 0.305 38.825 38.460 0.100 0.000 1.310 97 Y HN 0.736 nan 8.280 nan 0.000 0.569 98 N N 0.387 119.289 118.700 0.337 0.000 2.725 98 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 98 N C -1.000 174.610 175.510 0.167 0.000 1.031 98 N CA 1.131 54.316 53.050 0.225 0.000 0.720 98 N CB -0.831 37.760 38.487 0.174 0.000 0.930 98 N HN 0.843 nan 8.380 nan 0.000 0.543 99 T N -2.634 112.035 114.554 0.191 0.000 2.909 99 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 99 T C -0.415 174.295 174.700 0.017 0.000 1.073 99 T CA -0.989 61.145 62.100 0.056 0.000 0.999 99 T CB 2.011 70.857 68.868 -0.036 0.000 1.098 99 T HN 0.317 nan 8.240 nan 0.000 0.477 100 K N 2.011 122.321 120.400 -0.151 0.000 2.249 100 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 100 K C -1.514 174.774 176.600 -0.520 0.000 1.033 100 K CA -0.553 55.585 56.287 -0.247 0.000 0.946 100 K CB 0.521 32.859 32.500 -0.268 0.000 1.005 100 K HN 0.676 nan 8.250 nan 0.000 0.469 101 Y N 2.013 121.912 120.300 -0.668 0.000 2.512 101 Y HA 0.315 4.865 4.550 -0.000 0.000 0.348 101 Y C -1.031 174.264 175.900 -1.007 0.000 0.990 101 Y CA -0.676 56.955 58.100 -0.783 0.000 1.033 101 Y CB 1.556 39.417 38.460 -0.998 0.000 1.259 101 Y HN 0.463 nan 8.280 nan 0.000 0.461 102 Y N 2.142 122.037 120.300 -0.674 0.000 2.409 102 Y HA 0.482 5.031 4.550 -0.000 0.000 0.339 102 Y C -0.801 174.697 175.900 -0.671 0.000 1.033 102 Y CA -1.110 56.525 58.100 -0.776 0.000 1.094 102 Y CB 1.449 39.131 38.460 -1.296 0.000 1.210 102 Y HN 0.496 nan 8.280 nan 0.000 0.456 103 Y N -1.105 119.061 120.300 -0.222 0.000 2.524 103 Y HA 0.781 5.330 4.550 -0.000 0.000 0.347 103 Y C -1.235 174.728 175.900 0.106 0.000 1.005 103 Y CA -1.414 56.677 58.100 -0.015 0.000 1.025 103 Y CB 1.504 40.023 38.460 0.099 0.000 1.275 103 Y HN 0.548 nan 8.280 nan 0.000 0.460 104 E N 2.225 122.579 120.200 0.257 0.000 2.256 104 E HA 0.720 5.070 4.350 -0.000 0.000 0.267 104 E C -1.666 174.983 176.600 0.082 0.000 0.892 104 E CA -1.292 55.196 56.400 0.147 0.000 0.775 104 E CB 3.241 33.075 29.700 0.223 0.000 1.207 104 E HN 0.563 nan 8.360 nan 0.000 0.420 105 V N 0.668 120.539 119.914 -0.071 0.000 2.925 105 V HA 0.625 4.745 4.120 -0.000 0.000 0.311 105 V C -0.034 175.893 176.094 -0.278 0.000 1.104 105 V CA 0.418 62.491 62.300 -0.378 0.000 0.954 105 V CB 1.976 33.369 31.823 -0.716 0.000 1.022 105 V HN 0.925 nan 8.190 nan 0.000 0.427 106 G N 4.210 112.857 108.800 -0.254 0.000 2.325 106 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.248 106 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.248 106 G C 0.334 175.225 174.900 -0.014 0.000 1.108 106 G CA 0.325 45.377 45.100 -0.080 0.000 0.881 106 G HN 0.759 nan 8.290 nan 0.000 0.494 107 L N -1.250 119.975 121.223 0.004 0.000 2.083 107 L HA -0.045 4.294 4.340 -0.000 0.000 0.209 107 L C 3.108 180.000 176.870 0.037 0.000 1.083 107 L CA 1.855 56.712 54.840 0.027 0.000 0.752 107 L CB -0.450 41.636 42.059 0.045 0.000 0.899 107 L HN 0.389 nan 8.230 nan 0.000 0.433 108 R N 0.119 120.649 120.500 0.050 0.000 2.061 108 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 108 R C 1.760 178.101 176.300 0.068 0.000 1.140 108 R CA 1.968 58.103 56.100 0.057 0.000 0.940 108 R CB -0.075 30.265 30.300 0.068 0.000 0.839 108 R HN 0.422 nan 8.270 nan 0.000 0.429 109 N N -1.204 117.552 118.700 0.092 0.000 2.395 109 N HA -0.038 4.702 4.740 -0.000 0.000 0.237 109 N C -0.012 175.551 175.510 0.088 0.000 1.063 109 N CA 0.702 53.828 53.050 0.126 0.000 1.187 109 N CB 0.153 38.794 38.487 0.256 0.000 1.551 109 N HN 0.030 nan 8.380 nan 0.000 0.621 110 T N 0.365 114.966 114.554 0.079 0.000 2.770 110 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 110 T C -0.510 174.197 174.700 0.012 0.000 0.997 110 T CA -0.699 61.429 62.100 0.046 0.000 0.949 110 T CB 0.433 69.334 68.868 0.056 0.000 0.941 110 T HN -0.017 nan 8.240 nan 0.000 0.457 111 T N 5.568 120.121 114.554 -0.002 0.000 2.907 111 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 111 T C 0.226 174.892 174.700 -0.057 0.000 1.017 111 T CA -0.414 61.671 62.100 -0.026 0.000 1.118 111 T CB 0.388 69.248 68.868 -0.013 0.000 0.948 111 T HN 0.618 nan 8.240 nan 0.000 0.531 112 R N 1.273 121.721 120.500 -0.087 0.000 2.686 112 R HA 0.577 4.917 4.340 -0.000 0.000 0.283 112 R C -0.461 175.662 176.300 -0.296 0.000 0.978 112 R CA -0.930 55.047 56.100 -0.204 0.000 0.897 112 R CB 2.420 32.628 30.300 -0.154 0.000 1.192 112 R HN 0.484 nan 8.270 nan 0.000 0.457 113 R N 2.542 122.725 120.500 -0.528 0.000 2.711 113 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 113 R C -1.294 174.468 176.300 -0.896 0.000 0.968 113 R CA -0.243 55.583 56.100 -0.457 0.000 0.924 113 R CB 0.934 31.135 30.300 -0.165 0.000 1.162 113 R HN 0.439 nan 8.270 nan 0.000 0.465 114 F N -0.116 119.537 119.950 -0.496 0.000 2.869 114 F HA 0.528 5.054 4.527 -0.000 0.000 0.325 114 F C -0.396 175.183 175.800 -0.368 0.000 1.184 114 F CA -0.581 57.117 58.000 -0.503 0.000 0.951 114 F CB 2.153 40.471 39.000 -1.135 0.000 1.421 114 F HN 0.681 nan 8.300 nan 0.000 0.501 115 S N 0.200 115.979 115.700 0.132 0.000 2.596 115 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 115 S C -1.547 173.212 174.600 0.266 0.000 1.155 115 S CA -0.791 57.376 58.200 -0.056 0.000 0.827 115 S CB 2.537 65.491 63.200 -0.411 0.000 1.130 115 S HN 0.968 nan 8.310 nan 0.000 0.467 116 F N -1.365 118.668 119.950 0.137 0.000 2.711 116 F HA 0.841 5.367 4.527 -0.000 0.000 0.313 116 F C -1.971 173.895 175.800 0.109 0.000 1.141 116 F CA -1.591 56.505 58.000 0.159 0.000 0.941 116 F CB 0.770 39.866 39.000 0.160 0.000 1.349 116 F HN 0.600 nan 8.300 nan 0.000 0.464 117 I N 1.994 122.837 120.570 0.454 0.000 2.447 117 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 117 I C -0.233 176.127 176.117 0.406 0.000 1.023 117 I CA -0.913 60.586 61.300 0.332 0.000 1.083 117 I CB 2.306 40.413 38.000 0.178 0.000 1.245 117 I HN 0.837 nan 8.210 nan 0.000 0.434 118 T N 4.393 119.209 114.554 0.436 0.000 2.932 118 T HA 0.239 4.589 4.350 -0.000 0.000 0.312 118 T C -2.185 172.696 174.700 0.300 0.000 1.071 118 T CA -1.027 61.272 62.100 0.331 0.000 1.128 118 T CB 0.514 69.561 68.868 0.298 0.000 0.984 118 T HN 0.343 nan 8.240 nan 0.000 0.549 119 P HA 0.347 nan 4.420 nan 0.000 0.277 119 P C -2.682 174.812 177.300 0.323 0.000 1.271 119 P CA -1.895 61.384 63.100 0.299 0.000 0.795 119 P CB -0.178 31.596 31.700 0.123 0.000 1.101 120 P HA 0.138 nan 4.420 nan 0.000 0.276 120 P C -0.121 177.105 177.300 -0.123 0.000 1.252 120 P CA -0.216 62.946 63.100 0.104 0.000 0.802 120 P CB 0.487 32.240 31.700 0.087 0.000 1.035 121 Q N 0.350 119.831 119.800 -0.531 0.000 2.386 121 Q HA 0.064 4.403 4.340 -0.000 0.000 0.282 121 Q C -0.293 175.485 176.000 -0.370 0.000 1.050 121 Q CA 0.246 55.448 55.803 -1.003 0.000 0.918 121 Q CB 0.073 28.275 28.738 -0.894 0.000 1.266 121 Q HN 0.390 nan 8.270 nan 0.000 0.423 122 T N 2.098 116.500 114.554 -0.253 0.000 2.934 122 T HA 0.414 4.763 4.350 -0.000 0.000 0.306 122 T C 0.107 174.773 174.700 -0.056 0.000 1.042 122 T CA 0.293 62.348 62.100 -0.075 0.000 1.145 122 T CB 0.611 69.469 68.868 -0.015 0.000 0.982 122 T HN 0.725 nan 8.240 nan 0.000 0.544 123 G N 0.937 109.736 108.800 -0.002 0.000 2.646 123 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 123 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 123 G C 0.089 175.006 174.900 0.028 0.000 1.445 123 G CA -0.804 44.297 45.100 0.002 0.000 0.814 123 G HN 0.558 nan 8.290 nan 0.000 0.495 124 L N -0.072 121.143 121.223 -0.013 0.000 2.046 124 L HA 0.128 4.467 4.340 -0.000 0.000 0.208 124 L C 1.339 178.174 176.870 -0.058 0.000 1.077 124 L CA 1.910 56.704 54.840 -0.078 0.000 0.747 124 L CB -0.018 41.930 42.059 -0.185 0.000 0.896 124 L HN 0.578 nan 8.230 nan 0.000 0.432 125 D N -0.870 119.513 120.400 -0.028 0.000 2.559 125 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 125 D C -0.334 176.007 176.300 0.069 0.000 1.226 125 D CA 0.035 54.046 54.000 0.020 0.000 0.830 125 D CB 0.722 41.510 40.800 -0.020 0.000 1.028 125 D HN 0.014 nan 8.370 nan 0.000 0.492 126 V N 3.917 123.885 119.914 0.090 0.000 2.432 126 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 126 V C -1.780 174.403 176.094 0.149 0.000 1.046 126 V CA -1.149 61.211 62.300 0.099 0.000 0.945 126 V CB 1.130 33.002 31.823 0.081 0.000 0.992 126 V HN 0.038 nan 8.190 nan 0.000 0.471 127 P HA 0.405 nan 4.420 nan 0.000 0.276 127 P C -1.371 176.030 177.300 0.169 0.000 1.252 127 P CA -0.353 62.822 63.100 0.124 0.000 0.802 127 P CB 1.251 32.992 31.700 0.068 0.000 1.035 128 Y N -1.206 119.049 120.300 -0.075 0.000 2.583 128 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 128 Y C -1.124 174.624 175.900 -0.253 0.000 1.185 128 Y CA -0.342 57.641 58.100 -0.195 0.000 1.107 128 Y CB 1.576 39.875 38.460 -0.269 0.000 1.344 128 Y HN 0.494 nan 8.280 nan 0.000 0.463 129 T N 4.546 118.781 114.554 -0.531 0.000 2.809 129 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 129 T C -1.507 173.037 174.700 -0.261 0.000 0.992 129 T CA -0.207 61.728 62.100 -0.275 0.000 0.957 129 T CB 0.076 68.823 68.868 -0.203 0.000 0.942 129 T HN 0.314 nan 8.240 nan 0.000 0.439 130 F N 2.447 122.469 119.950 0.121 0.000 2.458 130 F HA 0.707 5.233 4.527 -0.000 0.000 0.330 130 F C 1.135 176.966 175.800 0.051 0.000 1.082 130 F CA -0.517 57.546 58.000 0.105 0.000 0.995 130 F CB 1.915 40.963 39.000 0.080 0.000 1.170 130 F HN 0.822 nan 8.300 nan 0.000 0.478 131 G N 1.689 110.597 108.800 0.180 0.000 2.434 131 G HA2 0.668 4.627 3.960 -0.000 0.000 0.330 131 G HA3 0.668 4.627 3.960 -0.000 0.000 0.330 131 G C -1.757 173.025 174.900 -0.196 0.000 1.155 131 G CA -0.612 44.494 45.100 0.011 0.000 0.917 131 G HN 0.509 nan 8.290 nan 0.000 0.493 132 L N 1.166 122.278 121.223 -0.185 0.000 2.372 132 L HA 0.525 4.864 4.340 -0.000 0.000 0.274 132 L C -0.453 176.305 176.870 -0.186 0.000 0.988 132 L CA -0.231 54.459 54.840 -0.249 0.000 0.833 132 L CB 1.688 43.602 42.059 -0.241 0.000 1.236 132 L HN 0.329 nan 8.230 nan 0.000 0.410 133 I N 2.111 122.510 120.570 -0.284 0.000 2.582 133 I HA 0.786 4.956 4.170 -0.000 0.000 0.292 133 I C 0.038 175.938 176.117 -0.361 0.000 1.066 133 I CA -0.641 60.526 61.300 -0.223 0.000 1.053 133 I CB 2.300 40.139 38.000 -0.269 0.000 1.241 133 I HN 0.624 nan 8.210 nan 0.000 0.421 134 G N 1.869 110.536 108.800 -0.222 0.000 2.719 134 G HA2 0.510 4.470 3.960 -0.000 0.000 0.298 134 G HA3 0.510 4.470 3.960 -0.000 0.000 0.298 134 G C -1.063 173.824 174.900 -0.021 0.000 1.411 134 G CA -0.402 44.520 45.100 -0.297 0.000 0.991 134 G HN 0.711 nan 8.290 nan 0.000 0.509 135 D N -0.401 120.054 120.400 0.090 0.000 2.699 135 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 135 D C 1.456 177.953 176.300 0.328 0.000 1.136 135 D CA 0.705 54.909 54.000 0.340 0.000 0.668 135 D CB -0.581 40.425 40.800 0.343 0.000 1.060 135 D HN 0.350 nan 8.370 nan 0.000 0.429 136 L N 0.202 121.737 121.223 0.519 0.000 1.961 136 L HA 0.094 4.433 4.340 -0.000 0.000 0.210 136 L C 1.786 178.943 176.870 0.478 0.000 1.072 136 L CA 2.842 58.033 54.840 0.584 0.000 0.749 136 L CB -0.917 41.738 42.059 0.994 0.000 0.889 136 L HN 0.607 nan 8.230 nan 0.000 0.432 137 G N -0.887 108.269 108.800 0.592 0.000 2.645 137 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.246 137 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.246 137 G C -0.122 175.108 174.900 0.551 0.000 1.322 137 G CA 0.290 45.623 45.100 0.389 0.000 0.898 137 G HN 0.888 nan 8.290 nan 0.000 0.573 138 Q N -1.077 118.895 119.800 0.286 0.000 2.227 138 Q HA 0.533 4.873 4.340 -0.000 0.000 0.332 138 Q C 0.440 176.383 176.000 -0.095 0.000 0.878 138 Q CA 0.233 56.126 55.803 0.150 0.000 1.120 138 Q CB 0.416 29.345 28.738 0.320 0.000 1.315 138 Q HN 1.230 nan 8.270 nan 0.000 0.414 139 S N -0.845 114.778 115.700 -0.130 0.000 2.686 139 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 139 S C 0.531 174.967 174.600 -0.273 0.000 1.194 139 S CA -0.624 57.458 58.200 -0.197 0.000 0.990 139 S CB 0.175 63.296 63.200 -0.132 0.000 1.029 139 S HN 0.285 nan 8.310 nan 0.000 0.560 140 F N 0.816 120.684 119.950 -0.137 0.000 2.269 140 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 140 F C 2.301 178.010 175.800 -0.152 0.000 1.082 140 F CA 1.186 59.100 58.000 -0.143 0.000 1.360 140 F CB -0.507 38.435 39.000 -0.097 0.000 1.041 140 F HN 0.544 nan 8.300 nan 0.000 0.512 141 D N -0.158 120.226 120.400 -0.027 0.000 2.117 141 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 141 D C 2.313 178.509 176.300 -0.173 0.000 0.987 141 D CA 1.673 55.539 54.000 -0.223 0.000 0.829 141 D CB -0.277 40.124 40.800 -0.665 0.000 0.961 141 D HN 0.219 nan 8.370 nan 0.000 0.460 142 S N 1.133 116.756 115.700 -0.128 0.000 2.370 142 S HA -0.202 4.267 4.470 -0.000 0.000 0.226 142 S C 1.726 176.453 174.600 0.211 0.000 1.033 142 S CA 1.081 59.322 58.200 0.068 0.000 1.011 142 S CB -0.387 62.898 63.200 0.140 0.000 0.852 142 S HN 0.231 nan 8.310 nan 0.000 0.457 143 N N 1.276 120.023 118.700 0.079 0.000 2.104 143 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 143 N C 1.589 177.203 175.510 0.174 0.000 1.024 143 N CA 1.980 55.128 53.050 0.163 0.000 0.853 143 N CB -0.730 37.753 38.487 -0.006 0.000 1.008 143 N HN 0.357 nan 8.380 nan 0.000 0.424 144 T N -0.746 113.858 114.554 0.084 0.000 2.701 144 T HA -0.087 4.262 4.350 -0.000 0.000 0.263 144 T C 1.713 176.421 174.700 0.012 0.000 1.040 144 T CA 1.927 64.051 62.100 0.040 0.000 1.147 144 T CB -0.802 68.043 68.868 -0.040 0.000 0.865 144 T HN 0.340 nan 8.240 nan 0.000 0.426 145 T N 2.557 117.112 114.554 0.002 0.000 2.720 145 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 145 T C 1.884 176.648 174.700 0.107 0.000 1.037 145 T CA 0.948 63.073 62.100 0.042 0.000 1.144 145 T CB -0.533 68.391 68.868 0.093 0.000 0.864 145 T HN 0.085 nan 8.240 nan 0.000 0.444 146 L N 1.588 122.915 121.223 0.174 0.000 2.046 146 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 146 L C 2.506 179.489 176.870 0.188 0.000 1.077 146 L CA 1.709 56.667 54.840 0.197 0.000 0.747 146 L CB -0.778 41.417 42.059 0.226 0.000 0.896 146 L HN 0.239 nan 8.230 nan 0.000 0.432 147 S N -1.970 113.839 115.700 0.183 0.000 2.355 147 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 147 S C 1.938 176.636 174.600 0.164 0.000 1.031 147 S CA 1.122 59.417 58.200 0.160 0.000 0.993 147 S CB -0.973 62.326 63.200 0.165 0.000 0.859 147 S HN 0.585 nan 8.310 nan 0.000 0.453 148 H N -0.556 118.533 119.070 0.031 0.000 2.426 148 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 148 H C 2.113 177.394 175.328 -0.077 0.000 1.107 148 H CA 1.861 57.922 56.048 0.021 0.000 1.298 148 H CB -0.184 29.644 29.762 0.110 0.000 1.377 148 H HN 0.501 nan 8.280 nan 0.000 0.519 149 Y N 1.913 122.061 120.300 -0.253 0.000 2.163 149 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 149 Y C 2.144 177.934 175.900 -0.183 0.000 1.136 149 Y CA 1.324 59.121 58.100 -0.504 0.000 1.147 149 Y CB -0.155 37.996 38.460 -0.515 0.000 0.987 149 Y HN 0.143 nan 8.280 nan 0.000 0.509 150 E N -0.020 120.069 120.200 -0.184 0.000 2.204 150 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 150 E C 1.817 178.290 176.600 -0.212 0.000 0.990 150 E CA 1.404 57.676 56.400 -0.212 0.000 0.821 150 E CB -0.187 29.494 29.700 -0.031 0.000 0.750 150 E HN 0.512 nan 8.360 nan 0.000 0.477 151 L N 0.222 121.350 121.223 -0.158 0.000 2.554 151 L HA 0.117 4.457 4.340 -0.000 0.000 0.225 151 L C 0.849 177.630 176.870 -0.148 0.000 1.104 151 L CA -0.352 54.406 54.840 -0.137 0.000 0.866 151 L CB 0.342 42.337 42.059 -0.107 0.000 1.047 151 L HN -0.174 nan 8.230 nan 0.000 0.468 152 S N 2.285 117.888 115.700 -0.162 0.000 2.673 152 S HA 0.005 4.475 4.470 -0.000 0.000 0.308 152 S C -1.035 173.488 174.600 -0.130 0.000 1.246 152 S CA -0.834 57.303 58.200 -0.106 0.000 1.077 152 S CB 0.645 63.819 63.200 -0.044 0.000 0.814 152 S HN 0.135 nan 8.310 nan 0.000 0.503 153 P HA -0.136 nan 4.420 nan 0.000 0.219 153 P C -0.477 176.770 177.300 -0.089 0.000 1.146 153 P CA 1.044 64.091 63.100 -0.088 0.000 0.808 153 P CB -0.026 31.633 31.700 -0.068 0.000 0.779 154 K N 1.738 122.086 120.400 -0.086 0.000 2.250 154 K HA 0.194 4.514 4.320 -0.000 0.000 0.285 154 K C -0.025 176.500 176.600 -0.125 0.000 1.097 154 K CA -0.613 55.622 56.287 -0.086 0.000 0.913 154 K CB 0.001 32.461 32.500 -0.066 0.000 1.179 154 K HN -0.053 nan 8.250 nan 0.000 0.462 155 K N 1.176 121.487 120.400 -0.147 0.000 2.382 155 K HA 0.146 4.466 4.320 -0.000 0.000 0.286 155 K C 0.435 176.910 176.600 -0.209 0.000 1.062 155 K CA -0.342 55.826 56.287 -0.199 0.000 1.000 155 K CB 0.025 32.424 32.500 -0.168 0.000 0.954 155 K HN 0.553 nan 8.250 nan 0.000 0.470 156 G N 2.191 110.833 108.800 -0.264 0.000 2.527 156 G HA2 0.085 4.044 3.960 -0.000 0.000 0.248 156 G HA3 0.085 4.044 3.960 -0.000 0.000 0.248 156 G C -0.293 174.556 174.900 -0.085 0.000 1.231 156 G CA -0.716 44.331 45.100 -0.090 0.000 0.838 156 G HN 0.780 nan 8.290 nan 0.000 0.570 157 Q N -0.730 118.995 119.800 -0.127 0.000 2.189 157 Q HA 0.201 4.541 4.340 -0.000 0.000 0.223 157 Q C -0.264 175.787 176.000 0.086 0.000 0.828 157 Q CA 0.347 56.061 55.803 -0.149 0.000 0.967 157 Q CB 1.224 29.591 28.738 -0.618 0.000 1.139 157 Q HN 0.489 nan 8.270 nan 0.000 0.497 158 T N 0.028 114.685 114.554 0.171 0.000 3.289 158 T HA 0.223 4.572 4.350 -0.000 0.000 0.370 158 T C -1.325 173.476 174.700 0.169 0.000 1.546 158 T CA -0.518 61.737 62.100 0.257 0.000 1.144 158 T CB 2.081 71.204 68.868 0.424 0.000 1.379 158 T HN -0.186 nan 8.240 nan 0.000 0.478 159 V N 4.037 123.891 119.914 -0.099 0.000 2.394 159 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 159 V C -0.181 175.751 176.094 -0.270 0.000 1.031 159 V CA -0.742 61.287 62.300 -0.452 0.000 0.881 159 V CB 1.329 32.374 31.823 -1.297 0.000 0.982 159 V HN 0.677 nan 8.190 nan 0.000 0.451 160 L N 5.493 126.576 121.223 -0.234 0.000 2.255 160 L HA 0.462 4.801 4.340 -0.000 0.000 0.289 160 L C -0.629 176.145 176.870 -0.158 0.000 1.046 160 L CA -0.147 54.580 54.840 -0.188 0.000 0.816 160 L CB 0.795 42.670 42.059 -0.307 0.000 1.197 160 L HN 0.537 nan 8.230 nan 0.000 0.427 161 F N 3.516 123.368 119.950 -0.163 0.000 2.391 161 F HA 0.264 4.791 4.527 -0.000 0.000 0.359 161 F C 0.706 176.586 175.800 0.133 0.000 1.122 161 F CA -0.260 57.734 58.000 -0.009 0.000 1.120 161 F CB 1.437 40.492 39.000 0.092 0.000 1.142 161 F HN 0.111 nan 8.300 nan 0.000 0.483 162 V N 5.824 125.565 119.914 -0.289 0.000 3.620 162 V HA 0.325 4.444 4.120 -0.000 0.000 0.286 162 V C 0.739 176.939 176.094 0.176 0.000 1.288 162 V CA 1.003 63.287 62.300 -0.026 0.000 1.178 162 V CB -0.881 30.913 31.823 -0.049 0.000 0.986 162 V HN 1.105 nan 8.190 nan 0.000 0.431 163 G N -0.044 108.884 108.800 0.212 0.000 2.539 163 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 163 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 163 G C -0.781 174.300 174.900 0.302 0.000 1.258 163 G CA -0.576 44.717 45.100 0.321 0.000 0.846 163 G HN 0.223 nan 8.290 nan 0.000 0.647 164 D N -0.915 119.503 120.400 0.030 0.000 3.729 164 D HA -0.119 4.521 4.640 -0.000 0.000 0.242 164 D C 1.347 177.717 176.300 0.117 0.000 1.091 164 D CA 1.169 55.131 54.000 -0.063 0.000 1.096 164 D CB -0.822 40.020 40.800 0.069 0.000 0.901 164 D HN 0.610 nan 8.370 nan 0.000 0.416 165 L N 1.071 122.181 121.223 -0.188 0.000 2.034 165 L HA -0.021 4.318 4.340 -0.000 0.000 0.203 165 L C 2.466 178.683 176.870 -1.088 0.000 1.074 165 L CA 2.263 56.732 54.840 -0.619 0.000 0.748 165 L CB -0.531 40.828 42.059 -1.166 0.000 0.905 165 L HN 0.513 nan 8.230 nan 0.000 0.439 166 S N -4.521 110.454 115.700 -1.209 0.000 2.687 166 S HA 0.103 4.572 4.470 -0.000 0.000 0.247 166 S C 0.332 174.733 174.600 -0.331 0.000 1.050 166 S CA -0.273 57.341 58.200 -0.977 0.000 1.063 166 S CB -0.096 62.291 63.200 -1.355 0.000 1.039 166 S HN 0.268 nan 8.310 nan 0.000 0.580 167 Y N 0.549 120.537 120.300 -0.520 0.000 4.079 167 Y HA -0.337 4.213 4.550 -0.000 0.000 0.223 167 Y C 1.697 177.478 175.900 -0.198 0.000 1.155 167 Y CA -0.015 57.899 58.100 -0.310 0.000 1.805 167 Y CB -2.212 36.110 38.460 -0.230 0.000 1.571 167 Y HN 0.512 nan 8.280 nan 0.000 0.654 168 A N 0.518 123.141 122.820 -0.327 0.000 2.019 168 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 168 A C 2.036 179.597 177.584 -0.037 0.000 1.164 168 A CA 1.599 53.514 52.037 -0.204 0.000 0.644 168 A CB -0.395 18.260 19.000 -0.576 0.000 0.805 168 A HN 0.611 nan 8.150 nan 0.000 0.449 169 D N -0.329 119.965 120.400 -0.177 0.000 2.392 169 D HA -0.153 4.487 4.640 -0.000 0.000 0.228 169 D C 1.543 177.629 176.300 -0.358 0.000 1.003 169 D CA 0.628 54.385 54.000 -0.405 0.000 0.917 169 D CB -0.463 40.061 40.800 -0.459 0.000 0.890 169 D HN 0.517 nan 8.370 nan 0.000 0.532 170 R N -1.160 119.248 120.500 -0.154 0.000 2.276 170 R HA 0.086 4.426 4.340 -0.000 0.000 0.196 170 R C 0.145 176.248 176.300 -0.330 0.000 0.961 170 R CA 0.027 55.970 56.100 -0.262 0.000 1.024 170 R CB 0.103 30.175 30.300 -0.379 0.000 0.940 170 R HN 0.210 nan 8.270 nan 0.000 0.480 171 Y N 1.626 121.851 120.300 -0.125 0.000 2.316 171 Y HA 0.187 4.737 4.550 -0.000 0.000 0.324 171 Y C -1.751 174.141 175.900 -0.012 0.000 1.267 171 Y CA -2.802 55.262 58.100 -0.060 0.000 1.311 171 Y CB 0.202 38.632 38.460 -0.050 0.000 1.267 171 Y HN -0.067 nan 8.280 nan 0.000 0.516 172 P HA -0.054 nan 4.420 nan 0.000 0.267 172 P C -0.853 176.571 177.300 0.207 0.000 1.205 172 P CA 0.365 63.552 63.100 0.146 0.000 0.765 172 P CB 0.296 32.069 31.700 0.122 0.000 0.828 173 N N 1.538 120.362 118.700 0.206 0.000 2.714 173 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 173 N C -0.130 175.635 175.510 0.425 0.000 1.117 173 N CA 0.641 53.825 53.050 0.222 0.000 0.719 173 N CB -2.052 36.562 38.487 0.213 0.000 1.081 173 N HN 0.710 nan 8.380 nan 0.000 0.557 174 H N -2.378 116.769 119.070 0.128 0.000 2.776 174 H HA -0.196 4.360 4.556 -0.000 0.000 0.300 174 H C -0.102 175.228 175.328 0.003 0.000 1.161 174 H CA 0.470 56.545 56.048 0.045 0.000 1.147 174 H CB -1.122 28.580 29.762 -0.100 0.000 1.366 174 H HN 0.453 nan 8.280 nan 0.000 0.397 175 D N 1.349 121.860 120.400 0.185 0.000 7.900 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.177 175 D C 0.964 177.208 176.300 -0.093 0.000 1.430 175 D CA 0.698 54.736 54.000 0.064 0.000 0.886 175 D CB -0.505 40.308 40.800 0.022 0.000 1.676 175 D HN 0.582 nan 8.370 nan 0.000 0.967 176 N N 1.833 120.393 118.700 -0.234 0.000 2.588 176 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 176 N C 1.680 176.994 175.510 -0.326 0.000 1.094 176 N CA 0.115 52.889 53.050 -0.461 0.000 0.921 176 N CB 0.392 38.122 38.487 -1.262 0.000 0.959 176 N HN 0.264 nan 8.380 nan 0.000 0.448 177 V N 1.193 121.008 119.914 -0.165 0.000 2.427 177 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 177 V C 2.199 178.220 176.094 -0.121 0.000 1.051 177 V CA 1.339 63.616 62.300 -0.039 0.000 1.048 177 V CB -0.312 31.482 31.823 -0.048 0.000 0.666 177 V HN 0.278 nan 8.190 nan 0.000 0.456 178 R N -1.455 118.892 120.500 -0.256 0.000 2.303 178 R HA -0.174 4.166 4.340 -0.000 0.000 0.225 178 R C 1.880 178.088 176.300 -0.154 0.000 1.114 178 R CA 1.083 56.978 56.100 -0.343 0.000 1.007 178 R CB -0.676 29.269 30.300 -0.591 0.000 0.861 178 R HN 0.643 nan 8.270 nan 0.000 0.471 179 W N 0.438 121.674 121.300 -0.106 0.000 2.523 179 W HA -0.031 4.629 4.660 -0.000 0.000 0.278 179 W C 1.669 178.251 176.519 0.105 0.000 1.236 179 W CA 0.205 57.559 57.345 0.017 0.000 1.306 179 W CB 0.201 29.645 29.460 -0.026 0.000 1.101 179 W HN 0.030 nan 8.180 nan 0.000 0.577 180 D N -0.546 120.016 120.400 0.270 0.000 2.103 180 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 180 D C 2.243 178.623 176.300 0.133 0.000 0.978 180 D CA 2.412 56.529 54.000 0.195 0.000 0.829 180 D CB -1.023 39.858 40.800 0.134 0.000 0.981 180 D HN 0.158 nan 8.370 nan 0.000 0.464 181 T N -1.928 112.604 114.554 -0.035 0.000 2.788 181 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 181 T C 1.941 176.687 174.700 0.077 0.000 1.044 181 T CA 0.882 62.837 62.100 -0.243 0.000 1.139 181 T CB -0.803 67.486 68.868 -0.966 0.000 0.867 181 T HN 0.225 nan 8.240 nan 0.000 0.454 182 W N 2.317 123.632 121.300 0.025 0.000 2.388 182 W HA 0.194 4.854 4.660 -0.000 0.000 0.294 182 W C 2.500 179.169 176.519 0.250 0.000 1.212 182 W CA 1.025 58.511 57.345 0.235 0.000 1.271 182 W CB -0.604 28.927 29.460 0.117 0.000 1.126 182 W HN 0.328 nan 8.180 nan 0.000 0.535 183 G N -0.072 108.976 108.800 0.413 0.000 2.422 183 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 183 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 183 G C 1.618 176.570 174.900 0.086 0.000 1.140 183 G CA 0.681 45.914 45.100 0.222 0.000 0.775 183 G HN 0.224 nan 8.290 nan 0.000 0.545 184 R N -0.992 119.610 120.500 0.171 0.000 2.090 184 R HA 0.050 4.389 4.340 -0.000 0.000 0.228 184 R C 2.238 178.664 176.300 0.211 0.000 1.110 184 R CA 0.893 57.105 56.100 0.188 0.000 0.973 184 R CB -0.416 30.026 30.300 0.236 0.000 0.869 184 R HN 0.401 nan 8.270 nan 0.000 0.440 185 F N 1.833 121.850 119.950 0.111 0.000 2.069 185 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 185 F C 2.163 177.889 175.800 -0.124 0.000 1.113 185 F CA 2.140 60.165 58.000 0.041 0.000 1.214 185 F CB -1.025 38.054 39.000 0.131 0.000 0.978 185 F HN -0.035 nan 8.300 nan 0.000 0.474 186 T N -2.235 111.850 114.554 -0.781 0.000 3.118 186 T HA -0.063 4.287 4.350 -0.000 0.000 0.260 186 T C 1.753 176.152 174.700 -0.503 0.000 1.139 186 T CA 0.845 62.370 62.100 -0.959 0.000 1.085 186 T CB -0.687 67.328 68.868 -1.422 0.000 0.934 186 T HN 0.590 nan 8.240 nan 0.000 0.518 187 E N 2.086 122.135 120.200 -0.251 0.000 2.160 187 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 187 E C 2.441 179.048 176.600 0.013 0.000 0.991 187 E CA 1.242 57.578 56.400 -0.106 0.000 0.810 187 E CB -0.154 29.551 29.700 0.009 0.000 0.742 187 E HN 0.772 nan 8.360 nan 0.000 0.466 188 R N -0.040 120.503 120.500 0.072 0.000 2.159 188 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 188 R C 2.259 178.750 176.300 0.317 0.000 1.131 188 R CA 1.759 58.000 56.100 0.234 0.000 0.982 188 R CB -0.342 30.055 30.300 0.162 0.000 0.868 188 R HN -0.021 nan 8.270 nan 0.000 0.453 189 S N 0.225 116.041 115.700 0.192 0.000 2.517 189 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 189 S C 1.888 176.669 174.600 0.300 0.000 1.060 189 S CA 0.377 58.791 58.200 0.357 0.000 0.937 189 S CB 0.091 63.618 63.200 0.544 0.000 0.840 189 S HN 0.233 nan 8.310 nan 0.000 0.546 190 V N 2.155 121.986 119.914 -0.138 0.000 2.913 190 V HA 0.122 4.241 4.120 -0.000 0.000 0.260 190 V C 2.507 178.558 176.094 -0.071 0.000 1.098 190 V CA 1.361 63.505 62.300 -0.260 0.000 1.121 190 V CB -1.604 29.899 31.823 -0.533 0.000 0.714 190 V HN 0.527 nan 8.190 nan 0.000 0.487 191 A N -1.121 121.606 122.820 -0.156 0.000 2.119 191 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 191 A C 1.891 179.274 177.584 -0.337 0.000 1.152 191 A CA 1.136 52.915 52.037 -0.430 0.000 0.708 191 A CB -0.445 18.016 19.000 -0.898 0.000 0.805 191 A HN 0.616 nan 8.150 nan 0.000 0.460 192 Y N -0.535 119.887 120.300 0.203 0.000 2.535 192 Y HA 0.202 4.752 4.550 -0.000 0.000 0.266 192 Y C 0.937 176.998 175.900 0.269 0.000 1.088 192 Y CA 0.296 58.558 58.100 0.270 0.000 1.285 192 Y CB 0.426 39.019 38.460 0.222 0.000 1.166 192 Y HN 0.514 nan 8.280 nan 0.000 0.525 193 Q N 0.855 120.896 119.800 0.401 0.000 2.331 193 Q HA 0.460 4.800 4.340 -0.000 0.000 0.272 193 Q C -3.226 172.989 176.000 0.358 0.000 1.062 193 Q CA -2.486 53.529 55.803 0.353 0.000 0.806 193 Q CB 3.012 31.965 28.738 0.359 0.000 1.312 193 Q HN -0.171 nan 8.270 nan 0.000 0.431 194 P HA 0.030 nan 4.420 nan 0.000 0.269 194 P C -1.234 176.289 177.300 0.371 0.000 1.209 194 P CA 0.129 63.369 63.100 0.234 0.000 0.776 194 P CB 0.367 32.141 31.700 0.123 0.000 0.876 195 W N 2.140 123.355 121.300 -0.141 0.000 2.587 195 W HA 0.347 5.006 4.660 -0.000 0.000 0.324 195 W C -0.304 175.822 176.519 -0.655 0.000 1.040 195 W CA -0.589 56.508 57.345 -0.413 0.000 1.222 195 W CB 0.937 29.981 29.460 -0.693 0.000 1.381 195 W HN 0.121 nan 8.180 nan 0.000 0.483 196 I N 2.968 123.399 120.570 -0.232 0.000 2.325 196 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 196 I C -0.366 175.709 176.117 -0.069 0.000 1.019 196 I CA -1.445 59.801 61.300 -0.089 0.000 1.302 196 I CB -0.243 37.795 38.000 0.064 0.000 1.401 196 I HN 0.380 nan 8.210 nan 0.000 0.485 197 W N 5.407 127.010 121.300 0.506 0.000 2.365 197 W HA 0.501 5.160 4.660 -0.000 0.000 0.316 197 W C 0.195 177.042 176.519 0.547 0.000 1.164 197 W CA -0.393 57.276 57.345 0.540 0.000 1.204 197 W CB 1.092 30.880 29.460 0.545 0.000 1.213 197 W HN 0.341 nan 8.180 nan 0.000 0.539 198 T N 1.966 116.966 114.554 0.743 0.000 2.893 198 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 198 T C -0.537 174.362 174.700 0.331 0.000 1.027 198 T CA -0.708 61.677 62.100 0.474 0.000 0.988 198 T CB 1.518 70.591 68.868 0.341 0.000 1.043 198 T HN 0.485 nan 8.240 nan 0.000 0.461 199 A N 1.931 124.849 122.820 0.163 0.000 2.301 199 A HA 0.800 5.120 4.320 -0.000 0.000 0.298 199 A C 0.633 178.196 177.584 -0.035 0.000 1.185 199 A CA -0.367 51.582 52.037 -0.147 0.000 0.830 199 A CB 0.305 19.164 19.000 -0.236 0.000 1.112 199 A HN 0.986 nan 8.150 nan 0.000 0.508 200 G N 0.594 109.250 108.800 -0.240 0.000 2.820 200 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 200 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 200 G C 0.611 175.259 174.900 -0.421 0.000 1.323 200 G CA -0.045 44.699 45.100 -0.594 0.000 1.055 200 G HN 0.724 nan 8.290 nan 0.000 0.520 201 N N -1.018 117.323 118.700 -0.598 0.000 2.331 201 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 201 N C 1.150 176.338 175.510 -0.536 0.000 1.019 201 N CA 0.934 53.540 53.050 -0.739 0.000 0.881 201 N CB -0.384 37.578 38.487 -0.875 0.000 0.972 201 N HN 0.590 nan 8.380 nan 0.000 0.435 202 H N 0.083 118.903 119.070 -0.417 0.000 2.563 202 H HA 0.078 4.634 4.556 -0.000 0.000 0.272 202 H C 0.608 175.751 175.328 -0.308 0.000 1.005 202 H CA 0.697 56.495 56.048 -0.417 0.000 1.171 202 H CB 0.518 29.867 29.762 -0.688 0.000 1.351 202 H HN 0.354 nan 8.280 nan 0.000 0.602 203 E N -0.012 120.072 120.200 -0.193 0.000 2.400 203 E HA 0.059 4.408 4.350 -0.000 0.000 0.195 203 E C 2.054 178.583 176.600 -0.120 0.000 1.012 203 E CA -0.091 56.289 56.400 -0.035 0.000 0.875 203 E CB 0.248 29.847 29.700 -0.169 0.000 0.859 203 E HN 0.413 nan 8.360 nan 0.000 0.498 204 I N 1.258 121.557 120.570 -0.452 0.000 2.179 204 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 204 I C 0.185 176.079 176.117 -0.371 0.000 1.088 204 I CA 0.794 61.573 61.300 -0.868 0.000 1.357 204 I CB -0.373 37.189 38.000 -0.730 0.000 1.051 204 I HN 0.076 nan 8.210 nan 0.000 0.409 205 E N 0.916 121.045 120.200 -0.117 0.000 2.197 205 E HA -0.279 4.070 4.350 -0.000 0.000 0.184 205 E C -0.363 176.360 176.600 0.205 0.000 1.439 205 E CA 0.071 56.562 56.400 0.153 0.000 0.688 205 E CB -1.737 28.105 29.700 0.236 0.000 1.090 205 E HN 0.313 nan 8.360 nan 0.000 0.341 206 F N 1.214 121.145 119.950 -0.032 0.000 2.375 206 F HA 0.419 4.945 4.527 -0.000 0.000 0.362 206 F C 0.239 176.042 175.800 0.004 0.000 1.129 206 F CA -0.749 57.225 58.000 -0.043 0.000 1.154 206 F CB 0.711 39.653 39.000 -0.097 0.000 1.205 206 F HN 0.135 nan 8.300 nan 0.000 0.513 207 A N 8.506 131.139 122.820 -0.312 0.000 3.105 207 A HA 0.466 4.785 4.320 -0.000 0.000 0.336 207 A C -2.146 175.151 177.584 -0.478 0.000 1.042 207 A CA -1.284 50.547 52.037 -0.344 0.000 0.851 207 A CB -0.051 18.774 19.000 -0.290 0.000 1.068 207 A HN 0.544 nan 8.150 nan 0.000 0.477 208 P HA -0.217 nan 4.420 nan 0.000 0.216 208 P C 0.985 178.108 177.300 -0.296 0.000 1.150 208 P CA 1.660 64.467 63.100 -0.488 0.000 0.843 208 P CB 0.271 31.683 31.700 -0.480 0.000 0.787 209 E N 0.125 120.169 120.200 -0.261 0.000 2.130 209 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 209 E C 1.592 178.044 176.600 -0.247 0.000 0.998 209 E CA 1.198 57.476 56.400 -0.204 0.000 0.806 209 E CB -1.156 28.439 29.700 -0.175 0.000 0.738 209 E HN 0.459 nan 8.360 nan 0.000 0.459 210 I N -2.935 117.422 120.570 -0.354 0.000 3.877 210 I HA 0.305 4.474 4.170 -0.000 0.000 0.332 210 I C -0.332 175.625 176.117 -0.268 0.000 1.525 210 I CA -0.511 60.498 61.300 -0.485 0.000 1.146 210 I CB -0.077 37.341 38.000 -0.970 0.000 1.137 210 I HN -0.124 nan 8.210 nan 0.000 0.424 211 N N 2.272 120.840 118.700 -0.220 0.000 2.725 211 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 211 N C -0.601 174.781 175.510 -0.213 0.000 1.103 211 N CA 0.970 53.919 53.050 -0.168 0.000 0.707 211 N CB -0.610 37.835 38.487 -0.069 0.000 1.043 211 N HN 0.610 nan 8.380 nan 0.000 0.553 212 E N 0.204 120.214 120.200 -0.318 0.000 2.149 212 E HA 0.255 4.605 4.350 -0.000 0.000 0.255 212 E C 0.996 177.471 176.600 -0.208 0.000 0.888 212 E CA -0.143 56.069 56.400 -0.314 0.000 0.742 212 E CB 0.899 30.229 29.700 -0.617 0.000 1.164 212 E HN 0.348 nan 8.360 nan 0.000 0.422 213 T N -0.967 113.538 114.554 -0.082 0.000 3.145 213 T HA 0.161 4.511 4.350 -0.000 0.000 0.281 213 T C 0.352 175.200 174.700 0.247 0.000 1.003 213 T CA -0.402 61.729 62.100 0.050 0.000 0.901 213 T CB 0.419 69.312 68.868 0.043 0.000 1.112 213 T HN 0.163 nan 8.240 nan 0.000 0.535 214 E N 2.863 123.162 120.200 0.166 0.000 2.081 214 E HA 0.338 4.687 4.350 -0.000 0.000 0.281 214 E C -2.700 174.004 176.600 0.173 0.000 0.986 214 E CA -2.487 54.015 56.400 0.170 0.000 0.796 214 E CB 1.144 30.935 29.700 0.151 0.000 1.085 214 E HN 0.184 nan 8.360 nan 0.000 0.398 215 P HA -0.029 nan 4.420 nan 0.000 0.266 215 P C -0.643 176.683 177.300 0.045 0.000 1.195 215 P CA 0.198 63.241 63.100 -0.096 0.000 0.768 215 P CB 0.063 31.625 31.700 -0.229 0.000 0.838 216 F N -0.644 119.345 119.950 0.066 0.000 2.953 216 F HA -0.279 4.247 4.527 -0.000 0.000 0.292 216 F C 1.737 177.639 175.800 0.170 0.000 0.747 216 F CA 1.186 59.257 58.000 0.117 0.000 1.222 216 F CB -2.079 36.938 39.000 0.030 0.000 1.457 216 F HN 0.351 nan 8.300 nan 0.000 0.383 217 K N 0.827 121.379 120.400 0.252 0.000 1.978 217 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 217 K C -0.763 175.846 176.600 0.016 0.000 1.049 217 K CA 2.298 58.706 56.287 0.201 0.000 0.939 217 K CB -0.830 31.813 32.500 0.237 0.000 0.721 217 K HN 0.175 nan 8.250 nan 0.000 0.441 218 P HA -0.148 nan 4.420 nan 0.000 0.215 218 P C 1.097 178.020 177.300 -0.629 0.000 1.153 218 P CA 1.028 63.699 63.100 -0.716 0.000 0.853 218 P CB -0.104 31.133 31.700 -0.772 0.000 0.788 219 F N 1.495 121.167 119.950 -0.463 0.000 2.095 219 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 219 F C 2.209 177.957 175.800 -0.088 0.000 1.104 219 F CA 2.159 59.984 58.000 -0.291 0.000 1.232 219 F CB -1.148 37.899 39.000 0.078 0.000 0.987 219 F HN -0.055 nan 8.300 nan 0.000 0.475 220 S N -1.146 114.436 115.700 -0.197 0.000 2.423 220 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 220 S C 1.949 176.343 174.600 -0.344 0.000 1.014 220 S CA 1.103 59.109 58.200 -0.323 0.000 0.965 220 S CB -1.337 61.795 63.200 -0.114 0.000 0.785 220 S HN 0.526 nan 8.310 nan 0.000 0.495 221 Y N 1.869 121.990 120.300 -0.298 0.000 2.286 221 Y HA 0.195 4.745 4.550 -0.000 0.000 0.293 221 Y C 2.857 178.678 175.900 -0.131 0.000 1.124 221 Y CA 1.059 59.053 58.100 -0.175 0.000 1.178 221 Y CB -0.071 38.209 38.460 -0.299 0.000 1.010 221 Y HN 0.185 nan 8.280 nan 0.000 0.536 222 R N -1.540 118.841 120.500 -0.198 0.000 2.093 222 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 222 R C -0.589 175.296 176.300 -0.693 0.000 1.101 222 R CA 0.785 56.627 56.100 -0.430 0.000 0.979 222 R CB -0.046 29.876 30.300 -0.631 0.000 0.877 222 R HN 0.150 nan 8.270 nan 0.000 0.441 223 Y N 0.394 120.473 120.300 -0.368 0.000 2.338 223 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 223 Y C -0.097 175.592 175.900 -0.352 0.000 0.965 223 Y CA -0.730 57.099 58.100 -0.452 0.000 1.208 223 Y CB 0.992 38.833 38.460 -1.033 0.000 1.132 223 Y HN -0.042 nan 8.280 nan 0.000 0.469 224 H N 1.820 120.687 119.070 -0.339 0.000 2.525 224 H HA 0.787 5.343 4.556 -0.000 0.000 0.340 224 H C -0.685 174.530 175.328 -0.188 0.000 1.168 224 H CA -1.207 54.603 56.048 -0.396 0.000 1.247 224 H CB 2.319 31.708 29.762 -0.621 0.000 1.568 224 H HN 0.477 nan 8.280 nan 0.000 0.536 225 V N -0.464 119.336 119.914 -0.189 0.000 3.049 225 V HA 0.323 4.442 4.120 -0.000 0.000 0.309 225 V C -2.681 173.195 176.094 -0.363 0.000 1.148 225 V CA -2.299 59.808 62.300 -0.321 0.000 0.990 225 V CB 2.295 33.663 31.823 -0.758 0.000 1.039 225 V HN 0.660 nan 8.190 nan 0.000 0.430 226 P HA 0.134 nan 4.420 nan 0.000 0.225 226 P C 0.366 177.493 177.300 -0.289 0.000 1.768 226 P CA -0.026 62.898 63.100 -0.293 0.000 0.943 226 P CB -0.800 30.803 31.700 -0.163 0.000 1.936 227 Y N -0.042 120.021 120.300 -0.396 0.000 2.421 227 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 227 Y C 1.482 177.266 175.900 -0.193 0.000 1.136 227 Y CA 0.899 58.809 58.100 -0.317 0.000 1.255 227 Y CB -1.039 37.135 38.460 -0.478 0.000 0.991 227 Y HN 0.012 nan 8.280 nan 0.000 0.552 228 E N 1.050 120.858 120.200 -0.655 0.000 2.427 228 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 228 E C 2.257 178.778 176.600 -0.131 0.000 1.028 228 E CA 0.728 56.916 56.400 -0.354 0.000 0.864 228 E CB -0.141 29.307 29.700 -0.421 0.000 0.813 228 E HN 0.605 nan 8.360 nan 0.000 0.514 229 A N 0.912 123.666 122.820 -0.110 0.000 1.883 229 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 229 A C 1.482 179.110 177.584 0.073 0.000 1.186 229 A CA 1.243 53.267 52.037 -0.022 0.000 0.624 229 A CB -0.393 18.597 19.000 -0.017 0.000 0.822 229 A HN 0.256 nan 8.150 nan 0.000 0.444 230 S N -0.439 115.364 115.700 0.172 0.000 2.645 230 S HA 0.405 4.874 4.470 -0.000 0.000 0.266 230 S C -0.176 174.616 174.600 0.321 0.000 1.258 230 S CA -0.505 57.896 58.200 0.335 0.000 0.990 230 S CB 0.690 64.259 63.200 0.615 0.000 0.967 230 S HN 0.331 nan 8.310 nan 0.000 0.556 231 Q N 1.256 121.298 119.800 0.403 0.000 2.894 231 Q HA 0.335 4.674 4.340 -0.000 0.000 0.358 231 Q C 0.148 176.369 176.000 0.367 0.000 1.155 231 Q CA -0.054 55.924 55.803 0.293 0.000 0.960 231 Q CB 0.137 29.000 28.738 0.210 0.000 1.428 231 Q HN 0.593 nan 8.270 nan 0.000 0.437 232 S N -0.207 115.642 115.700 0.248 0.000 2.603 232 S HA 0.245 4.715 4.470 -0.000 0.000 0.268 232 S C 0.976 175.598 174.600 0.036 0.000 1.317 232 S CA -0.065 58.099 58.200 -0.059 0.000 1.012 232 S CB 0.669 63.567 63.200 -0.504 0.000 0.926 232 S HN 0.548 nan 8.310 nan 0.000 0.539 233 T N -0.196 114.298 114.554 -0.100 0.000 3.129 233 T HA 0.387 4.737 4.350 -0.000 0.000 0.267 233 T C 0.214 174.629 174.700 -0.475 0.000 1.018 233 T CA -0.212 61.841 62.100 -0.078 0.000 0.903 233 T CB -0.061 68.833 68.868 0.043 0.000 1.067 233 T HN 0.432 nan 8.240 nan 0.000 0.549 234 S N 1.553 116.569 115.700 -1.139 0.000 2.537 234 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 234 S C -2.671 170.654 174.600 -2.125 0.000 1.142 234 S CA -1.321 55.881 58.200 -1.665 0.000 0.870 234 S CB 2.282 64.457 63.200 -1.709 0.000 1.112 234 S HN -0.062 nan 8.310 nan 0.000 0.466 235 P HA 0.185 nan 4.420 nan 0.000 0.249 235 P C 0.459 177.162 177.300 -0.994 0.000 1.229 235 P CA 0.212 62.373 63.100 -1.566 0.000 0.788 235 P CB -0.203 30.688 31.700 -1.348 0.000 1.072 236 F N -0.537 119.046 119.950 -0.612 0.000 2.776 236 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 236 F C 0.746 176.639 175.800 0.154 0.000 1.116 236 F CA -0.411 57.485 58.000 -0.173 0.000 1.375 236 F CB -0.579 38.314 39.000 -0.178 0.000 1.109 236 F HN 0.038 nan 8.300 nan 0.000 0.585 237 W N 0.067 121.343 121.300 -0.040 0.000 3.439 237 W HA 0.557 5.217 4.660 -0.000 0.000 0.323 237 W C -1.375 174.887 176.519 -0.429 0.000 1.174 237 W CA -2.084 55.125 57.345 -0.226 0.000 1.224 237 W CB -0.074 29.203 29.460 -0.306 0.000 1.348 237 W HN 0.025 nan 8.180 nan 0.000 0.498 238 Y N -0.028 120.103 120.300 -0.280 0.000 2.953 238 Y HA 0.850 5.400 4.550 -0.000 0.000 0.321 238 Y C -1.126 174.913 175.900 0.231 0.000 1.514 238 Y CA -1.272 56.702 58.100 -0.211 0.000 1.091 238 Y CB 1.055 39.468 38.460 -0.079 0.000 1.700 238 Y HN 0.755 nan 8.280 nan 0.000 0.436 239 S N 0.545 116.517 115.700 0.454 0.000 2.537 239 S HA 0.831 5.301 4.470 -0.000 0.000 0.271 239 S C -1.706 173.057 174.600 0.271 0.000 1.148 239 S CA -0.244 58.166 58.200 0.350 0.000 0.868 239 S CB 1.114 64.628 63.200 0.523 0.000 1.115 239 S HN 1.374 nan 8.310 nan 0.000 0.461 240 I N -0.296 120.349 120.570 0.125 0.000 3.006 240 I HA 0.685 4.855 4.170 -0.000 0.000 0.306 240 I C -1.530 174.538 176.117 -0.082 0.000 1.250 240 I CA -1.062 60.269 61.300 0.052 0.000 0.996 240 I CB 2.261 40.336 38.000 0.125 0.000 1.261 240 I HN 0.507 nan 8.210 nan 0.000 0.442 241 K N 3.012 123.350 120.400 -0.103 0.000 2.259 241 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 241 K C -1.085 175.513 176.600 -0.003 0.000 0.936 241 K CA -0.878 55.346 56.287 -0.106 0.000 0.810 241 K CB 2.759 35.172 32.500 -0.144 0.000 1.143 241 K HN 0.675 nan 8.250 nan 0.000 0.427 242 R N 1.687 122.205 120.500 0.029 0.000 2.508 242 R HA 0.459 4.798 4.340 -0.000 0.000 0.283 242 R C -0.427 175.830 176.300 -0.072 0.000 1.120 242 R CA 0.412 56.497 56.100 -0.025 0.000 0.958 242 R CB 1.271 31.558 30.300 -0.022 0.000 1.215 242 R HN 0.829 nan 8.270 nan 0.000 0.427 243 A N 2.351 125.096 122.820 -0.126 0.000 5.382 243 A HA -0.337 3.982 4.320 -0.000 0.000 0.307 243 A C 0.695 178.320 177.584 0.069 0.000 1.937 243 A CA 1.519 53.516 52.037 -0.067 0.000 0.715 243 A CB -2.234 16.667 19.000 -0.165 0.000 1.293 243 A HN 1.415 nan 8.150 nan 0.000 0.374 244 S N 0.369 116.174 115.700 0.174 0.000 2.597 244 S HA 0.628 5.097 4.470 -0.000 0.000 0.224 244 S C 0.423 175.254 174.600 0.386 0.000 0.955 244 S CA 1.026 59.390 58.200 0.274 0.000 0.933 244 S CB -0.322 63.096 63.200 0.363 0.000 0.788 244 S HN 2.234 nan 8.310 nan 0.000 0.488 245 A N 1.216 124.234 122.820 0.330 0.000 2.337 245 A HA 0.720 5.039 4.320 -0.000 0.000 0.331 245 A C -0.899 176.829 177.584 0.240 0.000 1.137 245 A CA -0.725 51.517 52.037 0.343 0.000 0.807 245 A CB 0.793 19.986 19.000 0.321 0.000 1.250 245 A HN 0.621 nan 8.150 nan 0.000 0.468 246 H N 1.306 120.444 119.070 0.114 0.000 2.762 246 H HA 0.591 5.147 4.556 -0.000 0.000 0.310 246 H C -1.081 174.248 175.328 0.001 0.000 1.004 246 H CA -0.493 55.588 56.048 0.054 0.000 1.267 246 H CB 0.476 30.262 29.762 0.040 0.000 1.437 246 H HN 0.552 nan 8.280 nan 0.000 0.498 247 I N 6.510 127.164 120.570 0.141 0.000 2.353 247 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 247 I C -0.261 175.914 176.117 0.097 0.000 0.992 247 I CA -0.510 60.812 61.300 0.037 0.000 1.268 247 I CB 1.531 39.488 38.000 -0.071 0.000 1.387 247 I HN 0.508 nan 8.210 nan 0.000 0.478 248 I N 6.537 127.129 120.570 0.036 0.000 2.418 248 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 248 I C -0.690 175.420 176.117 -0.013 0.000 1.008 248 I CA -0.785 60.564 61.300 0.082 0.000 1.104 248 I CB 2.024 40.054 38.000 0.050 0.000 1.264 248 I HN 0.192 nan 8.210 nan 0.000 0.438 249 V N 7.351 127.216 119.914 -0.082 0.000 2.459 249 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 249 V C 0.066 176.173 176.094 0.022 0.000 1.029 249 V CA -0.473 61.735 62.300 -0.153 0.000 0.874 249 V CB 1.818 33.315 31.823 -0.543 0.000 0.985 249 V HN 0.500 nan 8.190 nan 0.000 0.438 250 L N 2.615 123.900 121.223 0.103 0.000 2.286 250 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 250 L C 0.089 177.089 176.870 0.215 0.000 1.012 250 L CA -0.558 54.396 54.840 0.190 0.000 0.818 250 L CB 2.148 44.314 42.059 0.179 0.000 1.337 250 L HN 0.596 nan 8.230 nan 0.000 0.438 251 S N -0.808 115.046 115.700 0.257 0.000 2.601 251 S HA 0.227 4.697 4.470 -0.000 0.000 0.312 251 S C 0.669 175.356 174.600 0.145 0.000 1.107 251 S CA -0.601 57.742 58.200 0.239 0.000 1.129 251 S CB 1.037 64.466 63.200 0.382 0.000 0.982 251 S HN 0.608 nan 8.310 nan 0.000 0.469 252 S N 3.639 119.316 115.700 -0.038 0.000 2.419 252 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 252 S C 0.456 174.787 174.600 -0.449 0.000 1.016 252 S CA 1.226 59.225 58.200 -0.335 0.000 0.974 252 S CB -0.280 62.445 63.200 -0.792 0.000 0.786 252 S HN 0.886 nan 8.310 nan 0.000 0.492 253 Y N 0.908 121.306 120.300 0.163 0.000 2.507 253 Y HA 0.450 5.000 4.550 -0.000 0.000 0.254 253 Y C 1.202 177.189 175.900 0.145 0.000 1.171 253 Y CA -0.567 57.608 58.100 0.124 0.000 1.238 253 Y CB -0.041 38.480 38.460 0.101 0.000 1.148 253 Y HN 0.051 nan 8.280 nan 0.000 0.525 254 S N -0.131 115.707 115.700 0.230 0.000 2.690 254 S HA 0.808 5.278 4.470 -0.000 0.000 0.285 254 S C -0.034 174.582 174.600 0.026 0.000 1.135 254 S CA -0.542 57.786 58.200 0.214 0.000 1.020 254 S CB 0.748 64.166 63.200 0.364 0.000 1.159 254 S HN 0.195 nan 8.310 nan 0.000 0.534 255 A N 0.384 123.182 122.820 -0.036 0.000 2.312 255 A HA 0.655 4.974 4.320 -0.000 0.000 0.326 255 A C -0.898 176.563 177.584 -0.205 0.000 1.172 255 A CA -0.460 51.423 52.037 -0.256 0.000 0.821 255 A CB 0.094 18.997 19.000 -0.161 0.000 1.166 255 A HN 0.924 nan 8.150 nan 0.000 0.493 256 Y N 0.493 120.755 120.300 -0.064 0.000 2.738 256 Y HA 0.510 5.060 4.550 -0.000 0.000 0.249 256 Y C 0.805 176.676 175.900 -0.048 0.000 1.153 256 Y CA -0.911 57.181 58.100 -0.013 0.000 1.165 256 Y CB -0.760 37.638 38.460 -0.104 0.000 1.235 256 Y HN 0.657 nan 8.280 nan 0.000 0.559 257 G N 1.442 110.160 108.800 -0.137 0.000 2.699 257 G HA2 0.160 4.120 3.960 -0.000 0.000 0.246 257 G HA3 0.160 4.120 3.960 -0.000 0.000 0.246 257 G C -0.487 174.203 174.900 -0.350 0.000 1.219 257 G CA -0.858 44.131 45.100 -0.185 0.000 0.866 257 G HN 0.475 nan 8.290 nan 0.000 0.572 258 R N -0.129 120.058 120.500 -0.522 0.000 2.401 258 R HA 0.423 4.762 4.340 -0.000 0.000 0.299 258 R C 1.403 177.381 176.300 -0.537 0.000 1.064 258 R CA 1.272 56.785 56.100 -0.978 0.000 1.000 258 R CB 0.028 29.982 30.300 -0.576 0.000 0.973 258 R HN 1.173 nan 8.270 nan 0.000 0.438 259 G N 2.263 110.773 108.800 -0.483 0.000 2.258 259 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 259 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 259 G C 0.259 175.167 174.900 0.013 0.000 1.006 259 G CA 0.251 45.292 45.100 -0.098 0.000 0.620 259 G HN 0.855 nan 8.290 nan 0.000 0.511 260 T N -0.236 114.312 114.554 -0.010 0.000 2.795 260 T HA 0.463 4.813 4.350 -0.000 0.000 0.314 260 T C -0.658 174.134 174.700 0.154 0.000 1.069 260 T CA -0.090 62.045 62.100 0.059 0.000 1.071 260 T CB 1.386 70.264 68.868 0.017 0.000 0.988 260 T HN 0.024 nan 8.240 nan 0.000 0.543 261 P HA -0.106 nan 4.420 nan 0.000 0.215 261 P C 1.814 179.214 177.300 0.167 0.000 1.153 261 P CA 1.095 64.352 63.100 0.260 0.000 0.853 261 P CB 0.028 31.965 31.700 0.395 0.000 0.788 262 Q N -1.750 117.889 119.800 -0.269 0.000 2.079 262 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 262 Q C 2.143 178.141 176.000 -0.003 0.000 0.974 262 Q CA 1.255 56.598 55.803 -0.767 0.000 0.840 262 Q CB -0.602 27.464 28.738 -1.120 0.000 0.898 262 Q HN 0.171 nan 8.270 nan 0.000 0.430 263 Y N 0.921 121.279 120.300 0.096 0.000 2.114 263 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 263 Y C 2.312 178.394 175.900 0.303 0.000 1.143 263 Y CA 2.293 60.589 58.100 0.326 0.000 1.135 263 Y CB -0.586 38.046 38.460 0.286 0.000 0.980 263 Y HN 0.079 nan 8.280 nan 0.000 0.499 264 T N 0.134 115.005 114.554 0.529 0.000 2.684 264 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 264 T C 1.334 176.175 174.700 0.235 0.000 1.036 264 T CA 1.822 64.140 62.100 0.364 0.000 1.148 264 T CB -0.885 68.168 68.868 0.309 0.000 0.863 264 T HN 0.721 nan 8.240 nan 0.000 0.436 265 W N 1.591 122.961 121.300 0.116 0.000 2.333 265 W HA -0.120 4.540 4.660 -0.000 0.000 0.316 265 W C 1.943 178.470 176.519 0.014 0.000 1.215 265 W CA 0.702 58.115 57.345 0.113 0.000 1.278 265 W CB -0.746 28.869 29.460 0.259 0.000 1.154 265 W HN 0.145 nan 8.180 nan 0.000 0.486 266 L N 1.918 123.124 121.223 -0.029 0.000 2.042 266 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 266 L C 2.522 179.088 176.870 -0.506 0.000 1.076 266 L CA 2.459 57.080 54.840 -0.365 0.000 0.749 266 L CB -1.326 40.630 42.059 -0.173 0.000 0.893 266 L HN 0.103 nan 8.230 nan 0.000 0.432 267 K N -0.633 119.493 120.400 -0.458 0.000 2.009 267 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 267 K C 2.221 178.484 176.600 -0.561 0.000 1.049 267 K CA 1.881 57.716 56.287 -0.753 0.000 0.929 267 K CB -0.046 32.090 32.500 -0.606 0.000 0.714 267 K HN 0.145 nan 8.250 nan 0.000 0.440 268 K N 0.730 120.888 120.400 -0.402 0.000 2.057 268 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 268 K C 1.956 178.293 176.600 -0.438 0.000 1.049 268 K CA 1.658 57.742 56.287 -0.338 0.000 0.931 268 K CB -0.130 32.230 32.500 -0.233 0.000 0.714 268 K HN 0.157 nan 8.250 nan 0.000 0.440 269 E N 0.621 120.427 120.200 -0.657 0.000 2.077 269 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 269 E C 1.658 177.918 176.600 -0.568 0.000 0.989 269 E CA 1.209 57.203 56.400 -0.677 0.000 0.800 269 E CB -0.216 28.785 29.700 -1.166 0.000 0.746 269 E HN 0.223 nan 8.360 nan 0.000 0.452 270 L N 0.046 120.854 121.223 -0.691 0.000 2.127 270 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 270 L C 2.509 178.925 176.870 -0.757 0.000 1.089 270 L CA 1.288 55.597 54.840 -0.885 0.000 0.757 270 L CB -0.277 40.992 42.059 -1.316 0.000 0.899 270 L HN 0.108 nan 8.230 nan 0.000 0.434 271 R N -0.045 120.148 120.500 -0.511 0.000 2.285 271 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 271 R C 1.644 177.847 176.300 -0.163 0.000 1.068 271 R CA 0.655 56.619 56.100 -0.227 0.000 1.004 271 R CB -0.008 30.194 30.300 -0.164 0.000 0.873 271 R HN 0.388 nan 8.270 nan 0.000 0.467 272 K N 0.276 120.554 120.400 -0.203 0.000 2.374 272 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 272 K C 0.159 176.724 176.600 -0.057 0.000 1.023 272 K CA 0.072 56.300 56.287 -0.097 0.000 1.103 272 K CB 0.780 33.243 32.500 -0.063 0.000 0.848 272 K HN -0.076 nan 8.250 nan 0.000 0.528 273 V N 2.458 122.262 119.914 -0.183 0.000 2.637 273 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 273 V C 0.120 176.170 176.094 -0.073 0.000 1.046 273 V CA 0.140 62.304 62.300 -0.227 0.000 1.066 273 V CB 0.694 32.261 31.823 -0.427 0.000 0.968 273 V HN 0.123 nan 8.190 nan 0.000 0.483 274 K N 4.629 125.032 120.400 0.004 0.000 2.572 274 K HA 0.410 4.730 4.320 -0.000 0.000 0.244 274 K C 0.601 177.203 176.600 0.003 0.000 0.965 274 K CA -0.700 55.592 56.287 0.007 0.000 0.943 274 K CB 1.381 33.908 32.500 0.046 0.000 1.154 274 K HN 0.409 nan 8.250 nan 0.000 0.447 275 R N 0.355 120.792 120.500 -0.106 0.000 2.285 275 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 275 R C 1.054 177.411 176.300 0.095 0.000 1.068 275 R CA 0.816 56.832 56.100 -0.141 0.000 1.004 275 R CB -0.086 29.839 30.300 -0.626 0.000 0.873 275 R HN 0.494 nan 8.270 nan 0.000 0.467 276 S N 0.040 115.808 115.700 0.113 0.000 2.522 276 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 276 S C 1.654 176.363 174.600 0.182 0.000 0.986 276 S CA 0.492 58.873 58.200 0.302 0.000 0.929 276 S CB 0.307 63.626 63.200 0.200 0.000 0.769 276 S HN 0.407 nan 8.310 nan 0.000 0.529 277 E N 1.665 121.941 120.200 0.126 0.000 2.207 277 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 277 E C -0.214 176.451 176.600 0.108 0.000 0.914 277 E CA 0.799 57.257 56.400 0.097 0.000 0.914 277 E CB 0.613 30.365 29.700 0.088 0.000 0.893 277 E HN 0.505 nan 8.360 nan 0.000 0.479 278 T N 0.184 114.822 114.554 0.140 0.000 2.977 278 T HA 0.335 4.685 4.350 -0.000 0.000 0.346 278 T C -2.111 172.698 174.700 0.181 0.000 1.140 278 T CA -1.885 60.325 62.100 0.183 0.000 1.040 278 T CB 1.613 70.618 68.868 0.228 0.000 1.046 278 T HN -0.056 nan 8.240 nan 0.000 0.494 279 P HA -0.061 nan 4.420 nan 0.000 0.217 279 P C -0.177 177.086 177.300 -0.061 0.000 1.150 279 P CA 0.683 63.837 63.100 0.090 0.000 0.832 279 P CB 0.048 31.706 31.700 -0.070 0.000 0.787 280 W N 0.874 122.314 121.300 0.233 0.000 2.322 280 W HA 0.435 5.095 4.660 -0.000 0.000 0.307 280 W C 0.087 176.683 176.519 0.128 0.000 1.220 280 W CA -0.659 56.817 57.345 0.218 0.000 1.210 280 W CB 0.460 30.090 29.460 0.284 0.000 1.223 280 W HN -0.166 nan 8.180 nan 0.000 0.511 281 L N 6.254 127.635 121.223 0.263 0.000 2.319 281 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 281 L C -0.944 175.930 176.870 0.007 0.000 1.005 281 L CA -0.795 54.096 54.840 0.086 0.000 0.828 281 L CB 0.327 42.376 42.059 -0.017 0.000 1.227 281 L HN 0.347 nan 8.230 nan 0.000 0.415 282 I N 5.123 125.659 120.570 -0.058 0.000 2.569 282 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 282 I C -0.840 175.160 176.117 -0.196 0.000 1.028 282 I CA -1.009 60.185 61.300 -0.177 0.000 1.082 282 I CB 2.238 40.114 38.000 -0.207 0.000 1.264 282 I HN 0.235 nan 8.210 nan 0.000 0.429 283 V N 6.217 125.968 119.914 -0.272 0.000 2.735 283 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 283 V C -0.348 175.658 176.094 -0.148 0.000 1.061 283 V CA -0.579 61.566 62.300 -0.259 0.000 0.913 283 V CB 2.332 33.860 31.823 -0.491 0.000 1.005 283 V HN 0.450 nan 8.190 nan 0.000 0.428 284 L N 5.576 126.758 121.223 -0.068 0.000 2.354 284 L HA 0.858 5.198 4.340 -0.000 0.000 0.269 284 L C -0.479 176.415 176.870 0.041 0.000 1.005 284 L CA -0.566 54.282 54.840 0.013 0.000 0.819 284 L CB 1.929 43.997 42.059 0.014 0.000 1.311 284 L HN 0.797 nan 8.230 nan 0.000 0.423 285 M N -0.901 118.747 119.600 0.080 0.000 2.694 285 M HA 0.334 4.814 4.480 -0.000 0.000 0.276 285 M C -0.634 175.741 176.300 0.125 0.000 1.167 285 M CA -0.710 54.651 55.300 0.101 0.000 0.849 285 M CB 2.286 34.935 32.600 0.081 0.000 1.705 285 M HN 0.498 nan 8.290 nan 0.000 0.504 286 H N 1.122 120.206 119.070 0.023 0.000 2.294 286 H HA 0.322 4.878 4.556 -0.000 0.000 0.306 286 H C 0.240 175.552 175.328 -0.028 0.000 1.065 286 H CA 2.314 58.380 56.048 0.030 0.000 1.343 286 H CB 0.335 30.151 29.762 0.090 0.000 1.396 286 H HN 0.664 nan 8.280 nan 0.000 0.506 287 S N 3.058 118.638 115.700 -0.199 0.000 2.422 287 S HA 0.181 4.651 4.470 -0.000 0.000 0.283 287 S C -2.540 171.984 174.600 -0.127 0.000 1.163 287 S CA -1.594 56.448 58.200 -0.264 0.000 1.054 287 S CB 0.404 63.408 63.200 -0.326 0.000 0.967 287 S HN 0.283 nan 8.310 nan 0.000 0.499 288 P HA 0.040 nan 4.420 nan 0.000 0.267 288 P C 0.681 177.935 177.300 -0.077 0.000 1.205 288 P CA -0.123 62.971 63.100 -0.010 0.000 0.765 288 P CB 0.606 32.324 31.700 0.031 0.000 0.828 289 L N 2.101 123.272 121.223 -0.087 0.000 2.156 289 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 289 L C 0.593 177.087 176.870 -0.627 0.000 1.095 289 L CA 1.412 56.065 54.840 -0.312 0.000 0.770 289 L CB -0.445 41.459 42.059 -0.258 0.000 0.914 289 L HN 0.356 nan 8.230 nan 0.000 0.439 290 Y N 0.395 120.472 120.300 -0.371 0.000 2.328 290 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 290 Y C -0.026 175.843 175.900 -0.050 0.000 0.960 290 Y CA -0.819 57.068 58.100 -0.355 0.000 1.134 290 Y CB 1.321 39.474 38.460 -0.512 0.000 1.166 290 Y HN -0.024 nan 8.280 nan 0.000 0.464 291 N N 0.882 119.683 118.700 0.168 0.000 2.600 291 N HA 0.093 4.833 4.740 -0.000 0.000 0.272 291 N C -0.952 174.851 175.510 0.488 0.000 1.095 291 N CA -0.188 53.051 53.050 0.315 0.000 0.993 291 N CB 1.535 40.157 38.487 0.225 0.000 1.603 291 N HN 0.551 nan 8.380 nan 0.000 0.526 292 S N 1.712 117.664 115.700 0.419 0.000 2.574 292 S HA 0.241 4.711 4.470 -0.000 0.000 0.242 292 S C -0.307 174.300 174.600 0.012 0.000 0.982 292 S CA -0.391 57.939 58.200 0.217 0.000 0.977 292 S CB -0.453 62.745 63.200 -0.004 0.000 0.814 292 S HN 0.457 nan 8.310 nan 0.000 0.464 293 Y N 2.038 122.386 120.300 0.079 0.000 2.374 293 Y HA 0.449 4.999 4.550 -0.000 0.000 0.322 293 Y C 1.670 177.584 175.900 0.022 0.000 1.275 293 Y CA -1.088 57.024 58.100 0.021 0.000 1.307 293 Y CB 0.526 39.023 38.460 0.062 0.000 1.282 293 Y HN 0.055 nan 8.280 nan 0.000 0.509 294 N N -0.531 118.247 118.700 0.131 0.000 2.216 294 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 294 N C 0.110 175.733 175.510 0.188 0.000 1.017 294 N CA 0.707 53.794 53.050 0.061 0.000 0.861 294 N CB -0.161 38.317 38.487 -0.014 0.000 0.986 294 N HN 0.621 nan 8.380 nan 0.000 0.428 295 H N 1.341 120.429 119.070 0.030 0.000 3.026 295 H HA -0.045 4.511 4.556 -0.000 0.000 0.289 295 H C 0.060 175.304 175.328 -0.140 0.000 1.022 295 H CA 0.158 56.102 56.048 -0.172 0.000 1.477 295 H CB -0.003 29.599 29.762 -0.268 0.000 1.510 295 H HN 0.310 nan 8.280 nan 0.000 0.535 296 H N 2.359 121.436 119.070 0.012 0.000 2.969 296 H HA -0.247 4.309 4.556 -0.000 0.000 0.269 296 H C -0.355 175.034 175.328 0.102 0.000 1.230 296 H CA 0.685 56.712 56.048 -0.036 0.000 1.123 296 H CB -2.182 27.464 29.762 -0.193 0.000 1.289 296 H HN 0.459 nan 8.280 nan 0.000 0.364 297 F N 1.975 121.978 119.950 0.088 0.000 2.543 297 F HA 0.248 4.775 4.527 -0.000 0.000 0.375 297 F C 1.488 177.309 175.800 0.035 0.000 1.075 297 F CA 0.792 58.833 58.000 0.069 0.000 1.225 297 F CB 0.249 39.283 39.000 0.056 0.000 1.099 297 F HN 0.300 nan 8.300 nan 0.000 0.561 298 M N 3.247 122.430 119.600 -0.694 0.000 2.939 298 M HA -0.303 4.177 4.480 -0.000 0.000 0.202 298 M C 1.053 177.174 176.300 -0.298 0.000 0.592 298 M CA 1.080 55.996 55.300 -0.640 0.000 0.749 298 M CB -1.402 30.723 32.600 -0.792 0.000 2.692 298 M HN 0.728 nan 8.290 nan 0.000 0.382 299 E N 0.027 120.140 120.200 -0.144 0.000 2.152 299 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 299 E C 1.959 178.481 176.600 -0.130 0.000 0.983 299 E CA 1.148 57.510 56.400 -0.063 0.000 0.818 299 E CB -0.008 29.734 29.700 0.070 0.000 0.758 299 E HN 0.751 nan 8.360 nan 0.000 0.467 300 G N 0.947 109.638 108.800 -0.181 0.000 2.956 300 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.207 300 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.207 300 G C 1.137 175.856 174.900 -0.300 0.000 1.162 300 G CA -0.028 44.931 45.100 -0.235 0.000 0.796 300 G HN 0.056 nan 8.290 nan 0.000 0.527 301 E N 1.381 121.404 120.200 -0.295 0.000 2.038 301 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 301 E C 2.918 179.351 176.600 -0.279 0.000 1.000 301 E CA 1.188 57.401 56.400 -0.312 0.000 0.803 301 E CB -0.589 28.939 29.700 -0.286 0.000 0.750 301 E HN 0.344 nan 8.360 nan 0.000 0.448 302 A N 1.432 124.127 122.820 -0.209 0.000 1.873 302 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 302 A C 2.285 179.674 177.584 -0.326 0.000 1.193 302 A CA 2.304 54.243 52.037 -0.163 0.000 0.629 302 A CB -0.662 18.331 19.000 -0.011 0.000 0.826 302 A HN 0.318 nan 8.150 nan 0.000 0.447 303 M N -1.226 118.061 119.600 -0.522 0.000 2.229 303 M HA -0.122 4.357 4.480 -0.000 0.000 0.264 303 M C 2.259 178.144 176.300 -0.691 0.000 1.063 303 M CA 1.762 56.490 55.300 -0.953 0.000 1.114 303 M CB -0.141 31.913 32.600 -0.911 0.000 1.387 303 M HN 0.465 nan 8.290 nan 0.000 0.420 304 R N -0.211 120.008 120.500 -0.469 0.000 2.080 304 R HA -0.183 4.156 4.340 -0.000 0.000 0.236 304 R C 2.132 178.191 176.300 -0.402 0.000 1.137 304 R CA 2.382 58.243 56.100 -0.399 0.000 0.943 304 R CB -0.769 29.285 30.300 -0.410 0.000 0.846 304 R HN 0.621 nan 8.270 nan 0.000 0.431 305 T N -1.613 112.723 114.554 -0.363 0.000 2.946 305 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 305 T C 1.726 176.208 174.700 -0.363 0.000 1.104 305 T CA 1.522 63.446 62.100 -0.294 0.000 1.114 305 T CB -0.016 68.724 68.868 -0.214 0.000 0.867 305 T HN 0.198 nan 8.240 nan 0.000 0.513 306 K N -0.957 119.106 120.400 -0.563 0.000 2.214 306 K HA 0.352 4.672 4.320 -0.000 0.000 0.201 306 K C 1.039 177.065 176.600 -0.957 0.000 1.049 306 K CA 0.398 56.237 56.287 -0.746 0.000 0.978 306 K CB 0.255 32.200 32.500 -0.925 0.000 0.842 306 K HN 0.344 nan 8.250 nan 0.000 0.474 307 F N 0.577 120.011 119.950 -0.859 0.000 2.720 307 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 307 F C 1.720 176.799 175.800 -1.201 0.000 1.103 307 F CA -0.356 56.922 58.000 -1.202 0.000 1.291 307 F CB -0.172 38.178 39.000 -1.083 0.000 1.086 307 F HN 0.087 nan 8.300 nan 0.000 0.592 308 E N 1.294 121.139 120.200 -0.592 0.000 2.049 308 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 308 E C 2.402 178.911 176.600 -0.151 0.000 1.007 308 E CA 1.695 57.896 56.400 -0.330 0.000 0.809 308 E CB -0.068 29.567 29.700 -0.109 0.000 0.749 308 E HN 0.244 nan 8.360 nan 0.000 0.450 309 A N 0.495 123.246 122.820 -0.114 0.000 1.948 309 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 309 A C 1.788 179.528 177.584 0.259 0.000 1.177 309 A CA 1.560 53.641 52.037 0.072 0.000 0.636 309 A CB -1.040 18.014 19.000 0.090 0.000 0.815 309 A HN 0.524 nan 8.150 nan 0.000 0.449 310 W N -0.879 120.403 121.300 -0.029 0.000 2.358 310 W HA -0.037 4.622 4.660 -0.000 0.000 0.303 310 W C 1.974 178.677 176.519 0.307 0.000 1.208 310 W CA 0.275 57.693 57.345 0.122 0.000 1.274 310 W CB -1.512 27.955 29.460 0.011 0.000 1.138 310 W HN 0.350 nan 8.180 nan 0.000 0.515 311 F N -0.018 120.134 119.950 0.337 0.000 2.134 311 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 311 F C 2.325 178.219 175.800 0.157 0.000 1.097 311 F CA 0.610 58.730 58.000 0.201 0.000 1.264 311 F CB -1.689 37.395 39.000 0.140 0.000 1.001 311 F HN -0.293 nan 8.300 nan 0.000 0.479 312 V N 0.175 120.282 119.914 0.322 0.000 2.379 312 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 312 V C 2.468 178.631 176.094 0.114 0.000 1.044 312 V CA 1.886 64.296 62.300 0.183 0.000 1.036 312 V CB -0.659 31.248 31.823 0.141 0.000 0.664 312 V HN 0.256 nan 8.190 nan 0.000 0.453 313 K N -0.579 119.887 120.400 0.109 0.000 2.097 313 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 313 K C 1.783 178.249 176.600 -0.224 0.000 1.049 313 K CA 1.891 58.136 56.287 -0.071 0.000 0.933 313 K CB -0.190 32.245 32.500 -0.109 0.000 0.717 313 K HN 0.539 nan 8.250 nan 0.000 0.442 314 Y N 0.534 120.866 120.300 0.054 0.000 2.457 314 Y HA 0.208 4.758 4.550 -0.000 0.000 0.263 314 Y C -0.257 175.646 175.900 0.006 0.000 1.164 314 Y CA -0.000 58.102 58.100 0.004 0.000 1.274 314 Y CB 0.512 38.960 38.460 -0.020 0.000 1.097 314 Y HN -0.030 nan 8.280 nan 0.000 0.523 315 K N 0.159 120.634 120.400 0.124 0.000 3.239 315 K HA -0.151 4.168 4.320 -0.000 0.000 0.270 315 K C -0.214 176.427 176.600 0.068 0.000 1.049 315 K CA 0.488 56.821 56.287 0.078 0.000 0.769 315 K CB -1.873 30.654 32.500 0.044 0.000 1.305 315 K HN 0.211 nan 8.250 nan 0.000 0.469 316 V N -1.663 118.284 119.914 0.055 0.000 2.740 316 V HA 0.015 4.135 4.120 -0.000 0.000 0.303 316 V C 1.355 177.429 176.094 -0.035 0.000 1.054 316 V CA 0.147 62.423 62.300 -0.040 0.000 1.106 316 V CB 1.300 33.004 31.823 -0.199 0.000 0.957 316 V HN 0.285 nan 8.190 nan 0.000 0.486 317 D N 2.624 123.036 120.400 0.019 0.000 2.085 317 D HA 0.047 4.687 4.640 -0.000 0.000 0.199 317 D C 0.580 176.898 176.300 0.031 0.000 0.981 317 D CA 1.904 55.990 54.000 0.144 0.000 0.834 317 D CB 0.369 41.404 40.800 0.392 0.000 0.992 317 D HN 0.605 nan 8.370 nan 0.000 0.457 318 V N 0.020 119.802 119.914 -0.221 0.000 3.102 318 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 318 V C -0.235 175.432 176.094 -0.711 0.000 1.135 318 V CA -0.934 61.040 62.300 -0.543 0.000 1.022 318 V CB 2.777 33.968 31.823 -1.053 0.000 1.056 318 V HN -0.211 nan 8.190 nan 0.000 0.436 319 V N 2.217 121.639 119.914 -0.819 0.000 2.462 319 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 319 V C -1.120 174.671 176.094 -0.504 0.000 1.020 319 V CA -0.173 61.776 62.300 -0.584 0.000 0.857 319 V CB 1.150 32.715 31.823 -0.431 0.000 1.013 319 V HN 0.675 nan 8.190 nan 0.000 0.431 320 F N 3.080 122.922 119.950 -0.181 0.000 2.385 320 F HA 0.853 5.380 4.527 -0.000 0.000 0.336 320 F C 0.656 176.422 175.800 -0.057 0.000 1.100 320 F CA -0.138 57.787 58.000 -0.125 0.000 1.116 320 F CB 1.695 40.595 39.000 -0.166 0.000 1.166 320 F HN 0.576 nan 8.300 nan 0.000 0.511 321 A N 1.005 123.921 122.820 0.160 0.000 2.583 321 A HA 0.916 5.236 4.320 -0.000 0.000 0.289 321 A C -0.434 177.182 177.584 0.053 0.000 1.151 321 A CA -0.060 52.024 52.037 0.080 0.000 0.695 321 A CB 1.208 20.239 19.000 0.052 0.000 1.290 321 A HN 0.904 nan 8.150 nan 0.000 0.419 322 G N -2.179 106.591 108.800 -0.049 0.000 3.310 322 G HA2 0.497 4.457 3.960 -0.000 0.000 0.174 322 G HA3 0.497 4.457 3.960 -0.000 0.000 0.174 322 G C 0.347 175.158 174.900 -0.150 0.000 1.097 322 G CA 1.289 46.365 45.100 -0.040 0.000 0.795 322 G HN 1.952 nan 8.290 nan 0.000 0.670 323 H N -2.215 116.624 119.070 -0.385 0.000 4.923 323 H HA -0.221 4.335 4.556 -0.000 0.000 0.073 323 H C 0.498 175.706 175.328 -0.199 0.000 0.574 323 H CA 1.676 57.493 56.048 -0.385 0.000 1.046 323 H CB -1.188 28.179 29.762 -0.658 0.000 0.465 323 H HN 0.407 nan 8.280 nan 0.000 0.757 324 V N 2.528 122.381 119.914 -0.102 0.000 2.432 324 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 324 V C 0.493 176.547 176.094 -0.066 0.000 1.046 324 V CA 0.291 62.501 62.300 -0.150 0.000 0.945 324 V CB 0.859 32.576 31.823 -0.176 0.000 0.992 324 V HN 0.466 nan 8.190 nan 0.000 0.471 325 H N 4.396 123.464 119.070 -0.004 0.000 3.195 325 H HA 0.564 5.119 4.556 -0.000 0.000 0.241 325 H C 0.489 175.783 175.328 -0.055 0.000 1.823 325 H CA 0.327 56.397 56.048 0.036 0.000 1.466 325 H CB 0.200 30.017 29.762 0.091 0.000 1.819 325 H HN 0.855 nan 8.280 nan 0.000 0.575 326 A N 1.275 124.102 122.820 0.011 0.000 2.428 326 A HA 0.350 4.670 4.320 -0.000 0.000 0.304 326 A C -2.292 175.324 177.584 0.053 0.000 1.085 326 A CA -0.796 51.214 52.037 -0.045 0.000 0.605 326 A CB 0.843 19.592 19.000 -0.418 0.000 1.393 326 A HN 0.317 nan 8.150 nan 0.000 0.541 327 Y N 0.644 120.904 120.300 -0.068 0.000 2.509 327 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 327 Y C -0.332 175.567 175.900 -0.003 0.000 1.038 327 Y CA -0.409 57.588 58.100 -0.171 0.000 1.089 327 Y CB 1.826 39.858 38.460 -0.713 0.000 1.241 327 Y HN 0.989 nan 8.280 nan 0.000 0.468 328 E N 4.525 124.364 120.200 -0.601 0.000 2.378 328 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 328 E C -2.080 174.223 176.600 -0.496 0.000 0.979 328 E CA -0.877 55.291 56.400 -0.387 0.000 0.795 328 E CB 1.541 31.293 29.700 0.085 0.000 1.221 328 E HN 0.777 nan 8.360 nan 0.000 0.428 329 R N 2.548 122.868 120.500 -0.300 0.000 2.574 329 R HA 0.474 4.814 4.340 -0.000 0.000 0.288 329 R C -0.944 175.347 176.300 -0.016 0.000 1.004 329 R CA -0.239 55.761 56.100 -0.166 0.000 0.895 329 R CB 1.678 31.887 30.300 -0.151 0.000 1.191 329 R HN 0.701 nan 8.270 nan 0.000 0.444 330 S N 2.192 117.910 115.700 0.030 0.000 2.677 330 S HA 0.511 4.981 4.470 -0.000 0.000 0.290 330 S C -0.335 174.278 174.600 0.021 0.000 1.124 330 S CA -0.821 57.421 58.200 0.070 0.000 1.017 330 S CB 1.390 64.668 63.200 0.129 0.000 1.215 330 S HN 0.573 nan 8.310 nan 0.000 0.524 331 E N 0.403 120.616 120.200 0.021 0.000 2.232 331 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 331 E C -0.612 175.968 176.600 -0.033 0.000 1.001 331 E CA -0.632 55.762 56.400 -0.011 0.000 0.870 331 E CB 0.896 30.601 29.700 0.009 0.000 1.175 331 E HN 0.499 nan 8.360 nan 0.000 0.407 332 R N 0.725 121.200 120.500 -0.043 0.000 2.345 332 R HA 0.224 4.564 4.340 -0.000 0.000 0.331 332 R C -0.432 175.848 176.300 -0.033 0.000 1.067 332 R CA -0.001 56.076 56.100 -0.039 0.000 0.962 332 R CB 0.116 30.396 30.300 -0.032 0.000 0.987 332 R HN 0.084 nan 8.270 nan 0.000 0.451 333 V N 1.920 121.793 119.914 -0.069 0.000 2.823 333 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 333 V C -0.343 175.701 176.094 -0.082 0.000 1.072 333 V CA -0.510 61.717 62.300 -0.121 0.000 0.937 333 V CB 2.342 34.005 31.823 -0.268 0.000 1.013 333 V HN 0.861 nan 8.190 nan 0.000 0.430 334 S N 2.666 118.364 115.700 -0.004 0.000 2.627 334 S HA 0.673 5.142 4.470 -0.000 0.000 0.283 334 S C -0.908 173.746 174.600 0.090 0.000 1.127 334 S CA -0.561 57.688 58.200 0.082 0.000 0.863 334 S CB 2.162 65.409 63.200 0.078 0.000 1.121 334 S HN 0.769 nan 8.310 nan 0.000 0.479 335 N N 1.301 120.060 118.700 0.098 0.000 2.635 335 N HA 0.197 4.937 4.740 -0.000 0.000 0.252 335 N C -0.424 175.104 175.510 0.031 0.000 1.589 335 N CA -0.248 52.834 53.050 0.053 0.000 0.828 335 N CB -0.047 38.456 38.487 0.026 0.000 1.403 335 N HN 0.799 nan 8.380 nan 0.000 0.518 336 I N -2.100 118.497 120.570 0.045 0.000 3.736 336 I HA 0.580 4.750 4.170 -0.000 0.000 0.338 336 I C 0.589 176.737 176.117 0.052 0.000 1.558 336 I CA -0.402 60.921 61.300 0.039 0.000 1.147 336 I CB 0.675 38.698 38.000 0.039 0.000 1.275 336 I HN 0.114 nan 8.210 nan 0.000 0.454 337 A N 0.124 122.986 122.820 0.070 0.000 2.431 337 A HA 0.216 4.535 4.320 -0.000 0.000 0.239 337 A C 0.448 178.097 177.584 0.108 0.000 1.230 337 A CA -0.240 51.840 52.037 0.070 0.000 0.928 337 A CB -0.117 18.917 19.000 0.057 0.000 1.006 337 A HN 0.522 nan 8.150 nan 0.000 0.520 338 Y N 1.794 122.080 120.300 -0.024 0.000 2.497 338 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 338 Y C 0.570 176.453 175.900 -0.029 0.000 1.199 338 Y CA 0.457 58.539 58.100 -0.029 0.000 1.425 338 Y CB 0.592 39.027 38.460 -0.042 0.000 1.291 338 Y HN 0.103 nan 8.280 nan 0.000 0.562 339 K N 7.768 127.828 120.400 -0.567 0.000 3.054 339 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 339 K C -0.019 176.164 176.600 -0.695 0.000 1.126 339 K CA 0.033 56.025 56.287 -0.491 0.000 1.023 339 K CB 0.540 32.904 32.500 -0.226 0.000 0.722 339 K HN 0.728 nan 8.250 nan 0.000 0.441 340 I N -0.976 118.692 120.570 -1.503 0.000 4.624 340 I HA -0.432 3.738 4.170 -0.000 0.000 0.049 340 I C 1.788 177.648 176.117 -0.428 0.000 0.621 340 I CA 2.874 63.618 61.300 -0.926 0.000 0.836 340 I CB -2.315 35.468 38.000 -0.360 0.000 0.765 340 I HN 0.412 nan 8.210 nan 0.000 0.159 341 T N -1.199 113.185 114.554 -0.283 0.000 3.022 341 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 341 T C 0.962 175.619 174.700 -0.071 0.000 1.060 341 T CA 0.705 62.737 62.100 -0.113 0.000 1.013 341 T CB -0.151 68.668 68.868 -0.082 0.000 0.982 341 T HN 0.537 nan 8.240 nan 0.000 0.508 342 D N 1.809 122.145 120.400 -0.107 0.000 2.352 342 D HA 0.132 4.772 4.640 -0.000 0.000 0.232 342 D C 1.789 178.111 176.300 0.036 0.000 1.055 342 D CA 0.556 54.534 54.000 -0.036 0.000 0.891 342 D CB -1.058 39.713 40.800 -0.050 0.000 0.897 342 D HN 0.526 nan 8.370 nan 0.000 0.529 343 G N 0.588 109.448 108.800 0.099 0.000 2.216 343 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.269 343 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.269 343 G C 0.485 175.475 174.900 0.150 0.000 0.981 343 G CA 0.530 45.715 45.100 0.141 0.000 0.658 343 G HN 0.490 nan 8.290 nan 0.000 0.539 344 L N 1.211 122.541 121.223 0.178 0.000 2.437 344 L HA 0.299 4.639 4.340 -0.000 0.000 0.243 344 L C 1.289 178.258 176.870 0.165 0.000 1.346 344 L CA 0.006 54.930 54.840 0.140 0.000 1.233 344 L CB -0.200 41.923 42.059 0.108 0.000 1.436 344 L HN 0.538 nan 8.230 nan 0.000 0.416 345 C N -2.085 117.257 119.300 0.071 0.000 2.808 345 C HA 0.521 4.980 4.460 -0.000 0.000 0.261 345 C C 0.418 175.366 174.990 -0.070 0.000 1.574 345 C CA -0.534 58.428 59.018 -0.093 0.000 1.611 345 C CB -0.807 26.722 27.740 -0.353 0.000 2.726 345 C HN 0.473 nan 8.230 nan 0.000 0.528 346 T N 2.900 117.450 114.554 -0.006 0.000 2.881 346 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 346 T C -2.856 171.871 174.700 0.044 0.000 0.990 346 T CA -0.501 61.612 62.100 0.021 0.000 0.976 346 T CB 1.764 70.654 68.868 0.036 0.000 0.970 346 T HN 0.140 nan 8.240 nan 0.000 0.438 347 P HA 0.197 nan 4.420 nan 0.000 0.264 347 P C -0.819 176.530 177.300 0.083 0.000 1.183 347 P CA -0.154 63.001 63.100 0.092 0.000 0.763 347 P CB 0.506 32.293 31.700 0.144 0.000 0.807 348 V N 3.480 123.428 119.914 0.056 0.000 3.001 348 V HA 0.314 4.434 4.120 -0.000 0.000 0.314 348 V C 0.167 176.278 176.094 0.028 0.000 1.099 348 V CA -1.016 61.309 62.300 0.043 0.000 0.989 348 V CB 2.297 34.142 31.823 0.037 0.000 1.040 348 V HN 0.415 nan 8.190 nan 0.000 0.434 349 K N 2.630 123.044 120.400 0.023 0.000 2.350 349 K HA 0.265 4.584 4.320 -0.000 0.000 0.279 349 K C -1.053 175.554 176.600 0.011 0.000 1.027 349 K CA -0.013 56.282 56.287 0.013 0.000 0.969 349 K CB 0.518 33.025 32.500 0.012 0.000 0.954 349 K HN 0.698 nan 8.250 nan 0.000 0.474 350 D N 2.981 123.385 120.400 0.007 0.000 2.890 350 D HA 0.068 4.708 4.640 -0.000 0.000 0.233 350 D C -0.240 176.064 176.300 0.007 0.000 1.306 350 D CA -0.325 53.681 54.000 0.011 0.000 0.929 350 D CB 1.602 42.416 40.800 0.023 0.000 1.512 350 D HN 0.496 nan 8.370 nan 0.000 0.568 351 Q N 1.438 121.239 119.800 0.002 0.000 2.415 351 Q HA 0.117 4.456 4.340 -0.000 0.000 0.206 351 Q C 0.716 176.719 176.000 0.004 0.000 0.946 351 Q CA 0.258 56.061 55.803 0.001 0.000 0.951 351 Q CB 0.576 29.311 28.738 -0.005 0.000 1.026 351 Q HN 0.267 nan 8.270 nan 0.000 0.510 352 S N -0.260 115.445 115.700 0.008 0.000 2.502 352 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 352 S C 0.675 175.295 174.600 0.034 0.000 1.009 352 S CA -0.104 58.104 58.200 0.013 0.000 0.908 352 S CB 0.514 63.718 63.200 0.006 0.000 0.801 352 S HN 0.363 nan 8.310 nan 0.000 0.505 353 A N 3.410 126.252 122.820 0.037 0.000 2.322 353 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 353 A C -2.398 175.181 177.584 -0.009 0.000 1.094 353 A CA -1.457 50.611 52.037 0.052 0.000 0.807 353 A CB 0.034 19.079 19.000 0.075 0.000 1.047 353 A HN 0.142 nan 8.150 nan 0.000 0.487 354 P HA 0.265 nan 4.420 nan 0.000 0.276 354 P C -0.646 176.459 177.300 -0.325 0.000 1.261 354 P CA -0.249 62.712 63.100 -0.233 0.000 0.800 354 P CB 0.775 32.219 31.700 -0.427 0.000 1.066 355 V N 1.744 121.514 119.914 -0.241 0.000 2.465 355 V HA 0.139 4.259 4.120 -0.000 0.000 0.279 355 V C -0.264 175.629 176.094 -0.335 0.000 1.045 355 V CA -0.154 62.040 62.300 -0.176 0.000 0.938 355 V CB -0.273 31.542 31.823 -0.013 0.000 0.986 355 V HN 0.347 nan 8.190 nan 0.000 0.467 356 Y N 5.350 125.574 120.300 -0.127 0.000 2.367 356 Y HA 0.588 5.138 4.550 -0.000 0.000 0.342 356 Y C 0.288 176.115 175.900 -0.122 0.000 0.979 356 Y CA -0.409 57.623 58.100 -0.112 0.000 1.161 356 Y CB 0.913 39.381 38.460 0.015 0.000 1.155 356 Y HN 0.421 nan 8.280 nan 0.000 0.503 357 I N 2.565 123.079 120.570 -0.094 0.000 2.530 357 I HA 0.402 4.571 4.170 -0.000 0.000 0.297 357 I C -0.211 175.940 176.117 0.056 0.000 1.011 357 I CA -0.782 60.475 61.300 -0.071 0.000 1.107 357 I CB 2.329 40.228 38.000 -0.169 0.000 1.285 357 I HN 0.543 nan 8.210 nan 0.000 0.436 358 T N 5.883 120.473 114.554 0.059 0.000 2.864 358 T HA 0.474 4.823 4.350 -0.000 0.000 0.299 358 T C -0.272 174.540 174.700 0.186 0.000 1.011 358 T CA -0.621 61.542 62.100 0.105 0.000 0.975 358 T CB 0.603 69.504 68.868 0.056 0.000 0.962 358 T HN 0.426 nan 8.240 nan 0.000 0.448 359 I N 2.126 122.834 120.570 0.229 0.000 3.137 359 I HA 0.451 4.621 4.170 -0.000 0.000 0.343 359 I C 0.842 177.078 176.117 0.199 0.000 1.394 359 I CA -0.827 60.637 61.300 0.273 0.000 0.952 359 I CB -0.358 37.810 38.000 0.279 0.000 1.921 359 I HN 0.797 nan 8.210 nan 0.000 0.530 360 G N 2.307 111.218 108.800 0.185 0.000 3.424 360 G HA2 0.036 3.996 3.960 -0.000 0.000 0.263 360 G HA3 0.036 3.996 3.960 -0.000 0.000 0.263 360 G C 0.313 175.385 174.900 0.286 0.000 1.310 360 G CA -0.015 45.218 45.100 0.221 0.000 1.089 360 G HN 0.626 nan 8.290 nan 0.000 0.534 361 D N -0.641 119.936 120.400 0.295 0.000 2.525 361 D HA 0.252 4.892 4.640 -0.000 0.000 0.229 361 D C 1.653 178.204 176.300 0.419 0.000 1.202 361 D CA 0.025 54.256 54.000 0.385 0.000 0.828 361 D CB 0.381 41.428 40.800 0.412 0.000 1.008 361 D HN 0.080 nan 8.370 nan 0.000 0.493 362 A N 0.118 123.092 122.820 0.256 0.000 2.168 362 A HA 0.429 4.749 4.320 -0.000 0.000 0.215 362 A C 1.863 179.460 177.584 0.022 0.000 1.152 362 A CA 1.192 53.340 52.037 0.184 0.000 0.716 362 A CB -0.211 18.900 19.000 0.186 0.000 0.794 362 A HN 0.562 nan 8.150 nan 0.000 0.465 363 G N -1.054 107.688 108.800 -0.096 0.000 3.505 363 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.210 363 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.210 363 G C 0.441 175.041 174.900 -0.500 0.000 1.047 363 G CA 0.465 45.239 45.100 -0.543 0.000 0.884 363 G HN 1.013 nan 8.290 nan 0.000 0.434 364 N N 0.621 119.066 118.700 -0.426 0.000 1.133 364 N HA -0.367 4.373 4.740 -0.000 0.000 0.111 364 N C 0.982 176.141 175.510 -0.585 0.000 0.713 364 N CA 2.286 54.861 53.050 -0.792 0.000 0.831 364 N CB -1.459 36.257 38.487 -1.284 0.000 1.095 364 N HN 1.206 nan 8.380 nan 0.000 0.648 365 Y N -0.509 119.450 120.300 -0.567 0.000 2.718 365 Y HA 0.610 5.160 4.550 -0.000 0.000 0.322 365 Y C 1.620 177.428 175.900 -0.154 0.000 1.122 365 Y CA -0.596 57.323 58.100 -0.302 0.000 1.348 365 Y CB -0.574 37.736 38.460 -0.251 0.000 1.174 365 Y HN 0.948 nan 8.280 nan 0.000 0.523 366 G N -0.101 108.507 108.800 -0.320 0.000 2.142 366 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 366 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 366 G C -0.679 174.247 174.900 0.045 0.000 1.015 366 G CA 0.010 45.025 45.100 -0.141 0.000 0.716 366 G HN 0.387 nan 8.290 nan 0.000 0.508 367 V N 1.389 121.261 119.914 -0.070 0.000 2.656 367 V HA 0.661 4.780 4.120 -0.000 0.000 0.307 367 V C 0.177 176.347 176.094 0.127 0.000 1.051 367 V CA -1.126 61.183 62.300 0.014 0.000 0.893 367 V CB 2.037 33.743 31.823 -0.195 0.000 0.999 367 V HN 0.243 nan 8.190 nan 0.000 0.426 368 I N 2.553 123.134 120.570 0.018 0.000 2.525 368 I HA 0.437 4.607 4.170 -0.000 0.000 0.301 368 I C -0.447 175.673 176.117 0.006 0.000 0.992 368 I CA -0.434 60.810 61.300 -0.093 0.000 1.162 368 I CB 2.117 39.897 38.000 -0.367 0.000 1.332 368 I HN 0.575 nan 8.210 nan 0.000 0.458 369 D N 3.628 124.053 120.400 0.043 0.000 2.380 369 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 369 D C 0.932 177.314 176.300 0.137 0.000 1.154 369 D CA 0.094 54.128 54.000 0.057 0.000 0.859 369 D CB 1.372 42.197 40.800 0.041 0.000 1.045 369 D HN 0.529 nan 8.370 nan 0.000 0.495 370 S N 1.484 117.248 115.700 0.107 0.000 2.497 370 S HA 0.031 4.501 4.470 -0.000 0.000 0.218 370 S C 0.648 175.300 174.600 0.087 0.000 1.023 370 S CA -0.332 57.940 58.200 0.120 0.000 0.913 370 S CB 0.026 63.245 63.200 0.031 0.000 0.800 370 S HN 0.317 nan 8.310 nan 0.000 0.505 371 N N 1.776 120.515 118.700 0.065 0.000 2.431 371 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 371 N C -0.863 174.628 175.510 -0.032 0.000 1.184 371 N CA 0.269 53.315 53.050 -0.007 0.000 0.943 371 N CB 0.385 38.855 38.487 -0.028 0.000 1.080 371 N HN 0.371 nan 8.380 nan 0.000 0.477 372 M N 2.159 121.640 119.600 -0.197 0.000 2.578 372 M HA 0.425 4.905 4.480 -0.000 0.000 0.321 372 M C -0.108 176.017 176.300 -0.292 0.000 1.182 372 M CA -0.813 54.252 55.300 -0.392 0.000 0.965 372 M CB 2.209 34.510 32.600 -0.498 0.000 1.694 372 M HN 0.278 nan 8.290 nan 0.000 0.461 373 I N 2.138 122.509 120.570 -0.331 0.000 2.471 373 I HA 0.065 4.235 4.170 -0.000 0.000 0.286 373 I C -0.267 175.692 176.117 -0.263 0.000 1.079 373 I CA 0.041 61.148 61.300 -0.321 0.000 1.398 373 I CB 0.889 38.625 38.000 -0.440 0.000 1.403 373 I HN 0.609 nan 8.210 nan 0.000 0.530 374 Q N 7.944 127.619 119.800 -0.209 0.000 2.322 374 Q HA 0.473 4.813 4.340 -0.000 0.000 0.265 374 Q C -2.176 173.739 176.000 -0.141 0.000 0.985 374 Q CA -1.345 54.357 55.803 -0.168 0.000 0.849 374 Q CB 1.410 30.065 28.738 -0.139 0.000 1.274 374 Q HN 0.400 nan 8.270 nan 0.000 0.449 375 P HA 0.167 nan 4.420 nan 0.000 0.282 375 P C -1.149 176.043 177.300 -0.180 0.000 1.259 375 P CA -0.786 62.228 63.100 -0.144 0.000 0.826 375 P CB 0.965 32.598 31.700 -0.112 0.000 1.064 376 Q N 2.481 122.164 119.800 -0.196 0.000 2.362 376 Q HA 0.026 4.365 4.340 -0.000 0.000 0.305 376 Q C -1.660 174.187 176.000 -0.255 0.000 1.120 376 Q CA -0.974 54.686 55.803 -0.239 0.000 1.011 376 Q CB 0.039 28.647 28.738 -0.217 0.000 1.048 376 Q HN 0.261 nan 8.270 nan 0.000 0.386 377 P HA -0.030 nan 4.420 nan 0.000 0.272 377 P C -0.381 176.675 177.300 -0.407 0.000 1.240 377 P CA 0.007 62.862 63.100 -0.408 0.000 0.791 377 P CB 0.727 32.024 31.700 -0.672 0.000 0.978 378 E N 0.814 120.864 120.200 -0.251 0.000 2.130 378 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 378 E C 1.845 178.396 176.600 -0.082 0.000 0.998 378 E CA 1.897 58.226 56.400 -0.119 0.000 0.806 378 E CB -1.450 28.241 29.700 -0.016 0.000 0.738 378 E HN 0.657 nan 8.360 nan 0.000 0.459 379 Y N -0.068 120.235 120.300 0.005 0.000 2.509 379 Y HA 0.192 4.742 4.550 -0.000 0.000 0.293 379 Y C 0.891 176.782 175.900 -0.014 0.000 1.133 379 Y CA 0.262 58.355 58.100 -0.012 0.000 1.283 379 Y CB -0.381 38.088 38.460 0.015 0.000 1.001 379 Y HN -0.117 nan 8.280 nan 0.000 0.555 380 S N 0.462 116.054 115.700 -0.181 0.000 2.489 380 S HA 0.613 5.082 4.470 -0.000 0.000 0.277 380 S C 0.991 175.561 174.600 -0.050 0.000 1.230 380 S CA -0.079 58.072 58.200 -0.082 0.000 1.053 380 S CB 1.012 64.067 63.200 -0.242 0.000 0.955 380 S HN 0.571 nan 8.310 nan 0.000 0.488 381 A N 4.557 127.388 122.820 0.018 0.000 2.063 381 A HA 0.481 4.801 4.320 -0.000 0.000 0.211 381 A C 0.145 177.811 177.584 0.136 0.000 1.177 381 A CA 0.129 52.200 52.037 0.056 0.000 0.759 381 A CB 0.080 19.120 19.000 0.067 0.000 0.857 381 A HN 0.886 nan 8.150 nan 0.000 0.468 382 F N -0.352 119.551 119.950 -0.080 0.000 2.669 382 F HA 0.552 5.079 4.527 -0.000 0.000 0.315 382 F C -1.609 174.094 175.800 -0.161 0.000 1.109 382 F CA -0.988 56.969 58.000 -0.071 0.000 1.028 382 F CB 1.009 40.006 39.000 -0.005 0.000 1.287 382 F HN 0.184 nan 8.300 nan 0.000 0.452 383 R N 3.729 123.864 120.500 -0.608 0.000 2.584 383 R HA 0.724 5.064 4.340 -0.000 0.000 0.276 383 R C -1.846 174.236 176.300 -0.364 0.000 1.046 383 R CA -1.054 54.858 56.100 -0.312 0.000 0.906 383 R CB 2.400 32.578 30.300 -0.203 0.000 1.215 383 R HN 0.662 nan 8.270 nan 0.000 0.449 384 E N 1.526 121.722 120.200 -0.006 0.000 2.335 384 E HA 0.509 4.859 4.350 -0.000 0.000 0.280 384 E C -1.374 175.403 176.600 0.295 0.000 0.918 384 E CA -0.933 55.544 56.400 0.128 0.000 0.765 384 E CB 2.163 32.045 29.700 0.302 0.000 1.218 384 E HN 0.775 nan 8.360 nan 0.000 0.425 385 A N 2.854 125.826 122.820 0.254 0.000 3.078 385 A HA 0.481 4.801 4.320 -0.000 0.000 0.279 385 A C -0.682 176.978 177.584 0.127 0.000 1.594 385 A CA -0.129 52.031 52.037 0.205 0.000 1.301 385 A CB -0.015 19.082 19.000 0.162 0.000 1.162 385 A HN 0.296 nan 8.150 nan 0.000 0.585 386 S N -0.020 115.838 115.700 0.265 0.000 2.570 386 S HA 0.727 5.197 4.470 -0.000 0.000 0.286 386 S C -0.748 173.984 174.600 0.221 0.000 1.099 386 S CA -0.444 57.868 58.200 0.187 0.000 0.913 386 S CB 0.777 64.181 63.200 0.340 0.000 1.085 386 S HN 0.393 nan 8.310 nan 0.000 0.480 387 F N 1.730 121.787 119.950 0.179 0.000 2.418 387 F HA 0.679 5.206 4.527 -0.000 0.000 0.341 387 F C 1.258 177.106 175.800 0.080 0.000 1.120 387 F CA 0.303 58.382 58.000 0.132 0.000 1.232 387 F CB 0.884 39.912 39.000 0.046 0.000 1.175 387 F HN 0.761 nan 8.300 nan 0.000 0.569 388 G N 1.020 110.020 108.800 0.333 0.000 2.320 388 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 388 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 388 G C -2.098 172.952 174.900 0.249 0.000 1.306 388 G CA -0.806 44.364 45.100 0.116 0.000 0.836 388 G HN 0.946 nan 8.290 nan 0.000 0.517 389 H N -2.214 116.893 119.070 0.061 0.000 2.941 389 H HA 0.871 5.426 4.556 -0.000 0.000 0.344 389 H C 0.148 175.541 175.328 0.108 0.000 1.235 389 H CA -0.534 55.568 56.048 0.090 0.000 1.149 389 H CB 1.722 31.500 29.762 0.026 0.000 1.885 389 H HN 1.132 nan 8.280 nan 0.000 0.558 390 G N 0.150 108.969 108.800 0.031 0.000 2.714 390 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 390 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 390 G C -1.332 173.550 174.900 -0.030 0.000 1.308 390 G CA -1.197 43.855 45.100 -0.080 0.000 0.964 390 G HN 0.521 nan 8.290 nan 0.000 0.484 391 M N 0.457 119.940 119.600 -0.195 0.000 2.322 391 M HA 0.325 4.805 4.480 -0.000 0.000 0.286 391 M C -2.111 174.186 176.300 -0.005 0.000 1.111 391 M CA -0.425 54.857 55.300 -0.030 0.000 0.941 391 M CB 2.501 35.065 32.600 -0.061 0.000 1.671 391 M HN 0.522 nan 8.290 nan 0.000 0.470 392 F N 3.168 123.120 119.950 0.004 0.000 2.366 392 F HA 0.394 4.921 4.527 -0.000 0.000 0.366 392 F C -0.474 175.320 175.800 -0.010 0.000 1.096 392 F CA -0.526 57.498 58.000 0.040 0.000 1.060 392 F CB 0.533 39.584 39.000 0.085 0.000 1.282 392 F HN 0.464 nan 8.300 nan 0.000 0.450 393 D N 7.111 127.298 120.400 -0.356 0.000 2.428 393 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 393 D C -0.064 176.005 176.300 -0.386 0.000 1.123 393 D CA -0.084 53.752 54.000 -0.272 0.000 0.869 393 D CB 0.567 41.248 40.800 -0.199 0.000 1.032 393 D HN 0.464 nan 8.370 nan 0.000 0.506 394 I N 4.016 124.428 120.570 -0.264 0.000 2.529 394 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 394 I C 1.644 177.737 176.117 -0.040 0.000 1.082 394 I CA -0.210 60.923 61.300 -0.279 0.000 1.406 394 I CB 1.102 38.996 38.000 -0.176 0.000 1.405 394 I HN 0.239 nan 8.210 nan 0.000 0.548 395 K N 4.026 124.482 120.400 0.094 0.000 2.353 395 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 395 K C 0.179 176.910 176.600 0.220 0.000 1.191 395 K CA 0.534 56.935 56.287 0.189 0.000 0.897 395 K CB 0.296 32.986 32.500 0.317 0.000 1.283 395 K HN 0.593 nan 8.250 nan 0.000 0.477 396 N N 0.162 119.065 118.700 0.338 0.000 3.343 396 N HA 0.153 4.893 4.740 -0.000 0.000 0.330 396 N C 0.690 176.452 175.510 0.420 0.000 1.560 396 N CA -0.383 52.831 53.050 0.273 0.000 0.752 396 N CB 0.790 39.402 38.487 0.209 0.000 1.863 396 N HN -0.051 nan 8.380 nan 0.000 0.636 397 R N -0.618 119.986 120.500 0.173 0.000 2.276 397 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 397 R C 1.002 177.343 176.300 0.069 0.000 1.017 397 R CA 1.539 57.626 56.100 -0.022 0.000 1.010 397 R CB -0.424 29.539 30.300 -0.562 0.000 0.900 397 R HN 0.616 nan 8.270 nan 0.000 0.469 398 T N -3.449 111.281 114.554 0.293 0.000 2.999 398 T HA 0.177 4.527 4.350 -0.000 0.000 0.247 398 T C 0.551 175.572 174.700 0.535 0.000 1.012 398 T CA -0.211 62.088 62.100 0.331 0.000 1.048 398 T CB -0.041 68.905 68.868 0.130 0.000 1.020 398 T HN 0.203 nan 8.240 nan 0.000 0.478 399 H N 0.910 120.365 119.070 0.643 0.000 2.524 399 H HA 0.764 5.320 4.556 -0.000 0.000 0.353 399 H C -1.015 174.694 175.328 0.636 0.000 1.136 399 H CA -0.802 55.710 56.048 0.772 0.000 1.193 399 H CB 2.126 32.243 29.762 0.592 0.000 1.558 399 H HN 0.462 nan 8.280 nan 0.000 0.515 400 A N 2.511 125.633 122.820 0.503 0.000 2.517 400 A HA 0.252 4.572 4.320 -0.000 0.000 0.297 400 A C -1.625 175.746 177.584 -0.355 0.000 1.050 400 A CA -0.647 51.206 52.037 -0.306 0.000 0.694 400 A CB 1.629 19.851 19.000 -1.296 0.000 1.277 400 A HN 0.875 nan 8.150 nan 0.000 0.400 401 H N 2.490 121.064 119.070 -0.827 0.000 2.481 401 H HA 0.610 5.166 4.556 -0.000 0.000 0.333 401 H C -1.843 173.159 175.328 -0.544 0.000 1.066 401 H CA -0.476 54.971 56.048 -1.001 0.000 1.209 401 H CB 1.021 29.863 29.762 -1.534 0.000 1.445 401 H HN 0.605 nan 8.280 nan 0.000 0.488 402 F N 3.939 123.480 119.950 -0.681 0.000 2.422 402 F HA 0.431 4.958 4.527 -0.000 0.000 0.333 402 F C -0.948 174.526 175.800 -0.543 0.000 1.095 402 F CA -0.213 57.543 58.000 -0.406 0.000 1.038 402 F CB 1.401 40.470 39.000 0.115 0.000 1.156 402 F HN 0.455 nan 8.300 nan 0.000 0.483 403 S N 3.846 118.679 115.700 -1.445 0.000 2.588 403 S HA 0.496 4.965 4.470 -0.000 0.000 0.275 403 S C -2.112 171.917 174.600 -0.953 0.000 1.130 403 S CA -0.707 56.936 58.200 -0.928 0.000 0.855 403 S CB 1.756 64.590 63.200 -0.610 0.000 1.116 403 S HN 0.782 nan 8.310 nan 0.000 0.472 404 W N 3.194 124.066 121.300 -0.713 0.000 2.715 404 W HA 0.519 5.179 4.660 -0.000 0.000 0.331 404 W C -1.419 174.822 176.519 -0.463 0.000 1.031 404 W CA -0.648 56.310 57.345 -0.645 0.000 1.237 404 W CB 0.983 29.993 29.460 -0.751 0.000 1.378 404 W HN 0.784 nan 8.180 nan 0.000 0.454 405 N N 5.884 124.071 118.700 -0.855 0.000 2.424 405 N HA 0.398 5.138 4.740 -0.000 0.000 0.271 405 N C -0.443 174.554 175.510 -0.855 0.000 0.985 405 N CA -0.345 52.285 53.050 -0.701 0.000 0.921 405 N CB 1.076 39.312 38.487 -0.417 0.000 1.149 405 N HN 0.548 nan 8.380 nan 0.000 0.492 406 R N 2.287 122.302 120.500 -0.808 0.000 2.582 406 R HA 0.121 4.460 4.340 -0.000 0.000 0.271 406 R C 0.851 177.012 176.300 -0.231 0.000 1.078 406 R CA -0.583 55.115 56.100 -0.669 0.000 1.127 406 R CB 0.544 30.513 30.300 -0.551 0.000 1.038 406 R HN 0.596 nan 8.270 nan 0.000 0.500 407 N N 1.382 119.977 118.700 -0.174 0.000 2.381 407 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 407 N C 1.153 176.645 175.510 -0.030 0.000 1.025 407 N CA 1.193 54.105 53.050 -0.230 0.000 0.888 407 N CB 0.191 38.592 38.487 -0.144 0.000 0.965 407 N HN 0.477 nan 8.380 nan 0.000 0.438 408 Q N 0.104 119.908 119.800 0.007 0.000 2.245 408 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 408 Q C 0.043 176.080 176.000 0.062 0.000 0.955 408 Q CA 0.632 56.461 55.803 0.043 0.000 0.870 408 Q CB 0.144 28.898 28.738 0.028 0.000 0.945 408 Q HN 0.319 nan 8.270 nan 0.000 0.461 409 D N 0.063 120.491 120.400 0.046 0.000 2.414 409 D HA 0.260 4.900 4.640 -0.000 0.000 0.251 409 D C 0.402 176.731 176.300 0.048 0.000 1.252 409 D CA 0.135 54.149 54.000 0.023 0.000 0.999 409 D CB 0.153 40.928 40.800 -0.042 0.000 1.093 409 D HN 0.170 nan 8.370 nan 0.000 0.515 410 G N -0.989 107.794 108.800 -0.028 0.000 2.537 410 G HA2 0.284 4.243 3.960 -0.000 0.000 0.273 410 G HA3 0.284 4.243 3.960 -0.000 0.000 0.273 410 G C 1.200 175.981 174.900 -0.197 0.000 1.189 410 G CA -0.609 44.433 45.100 -0.097 0.000 0.881 410 G HN 0.247 nan 8.290 nan 0.000 0.535 411 V N 1.105 120.814 119.914 -0.341 0.000 2.439 411 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 411 V C 2.783 178.774 176.094 -0.172 0.000 1.074 411 V CA 2.592 64.671 62.300 -0.369 0.000 1.076 411 V CB -0.589 31.048 31.823 -0.309 0.000 0.664 411 V HN 0.839 nan 8.190 nan 0.000 0.461 412 A N -1.189 121.554 122.820 -0.128 0.000 2.387 412 A HA 0.343 4.663 4.320 -0.000 0.000 0.234 412 A C 0.703 178.242 177.584 -0.075 0.000 1.253 412 A CA -0.004 51.981 52.037 -0.087 0.000 0.894 412 A CB 0.188 19.146 19.000 -0.069 0.000 0.963 412 A HN 0.284 nan 8.150 nan 0.000 0.508 413 V N 2.078 121.941 119.914 -0.085 0.000 2.339 413 V HA 0.112 4.232 4.120 -0.000 0.000 0.261 413 V C -0.209 175.819 176.094 -0.110 0.000 1.058 413 V CA -0.393 61.862 62.300 -0.074 0.000 0.897 413 V CB 0.378 32.164 31.823 -0.061 0.000 1.052 413 V HN 0.479 nan 8.190 nan 0.000 0.480 414 E N 3.629 123.776 120.200 -0.089 0.000 2.029 414 E HA 0.283 4.633 4.350 -0.000 0.000 0.276 414 E C 1.074 177.630 176.600 -0.074 0.000 1.163 414 E CA 0.004 56.333 56.400 -0.118 0.000 0.909 414 E CB 1.125 30.779 29.700 -0.077 0.000 1.046 414 E HN 0.802 nan 8.360 nan 0.000 0.406 415 A N 3.694 126.440 122.820 -0.123 0.000 2.172 415 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 415 A C 0.560 178.237 177.584 0.155 0.000 1.154 415 A CA 0.853 52.898 52.037 0.013 0.000 0.701 415 A CB 0.100 19.041 19.000 -0.099 0.000 0.789 415 A HN 0.566 nan 8.150 nan 0.000 0.465 416 D N -2.078 118.366 120.400 0.074 0.000 2.803 416 D HA 0.503 5.142 4.640 -0.000 0.000 0.218 416 D C -1.096 175.190 176.300 -0.024 0.000 1.245 416 D CA 0.302 54.273 54.000 -0.049 0.000 0.821 416 D CB 1.530 42.163 40.800 -0.278 0.000 1.626 416 D HN 0.066 nan 8.370 nan 0.000 0.487 417 S N 1.759 117.469 115.700 0.017 0.000 2.550 417 S HA 0.841 5.311 4.470 -0.000 0.000 0.270 417 S C -1.981 172.705 174.600 0.143 0.000 1.145 417 S CA -0.421 57.809 58.200 0.051 0.000 0.852 417 S CB 1.312 64.602 63.200 0.149 0.000 1.119 417 S HN 0.463 nan 8.310 nan 0.000 0.465 418 V N 2.306 122.313 119.914 0.155 0.000 3.098 418 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 418 V C -1.721 174.471 176.094 0.163 0.000 1.351 418 V CA -0.730 61.681 62.300 0.184 0.000 0.999 418 V CB 1.916 33.843 31.823 0.174 0.000 1.104 418 V HN 0.970 nan 8.190 nan 0.000 0.438 419 W N 2.406 123.787 121.300 0.136 0.000 2.469 419 W HA 0.779 5.439 4.660 -0.000 0.000 0.320 419 W C -0.668 175.717 176.519 -0.222 0.000 1.086 419 W CA -0.287 57.109 57.345 0.086 0.000 1.211 419 W CB 1.507 30.958 29.460 -0.015 0.000 1.298 419 W HN 0.363 nan 8.180 nan 0.000 0.525 420 F N 3.260 123.222 119.950 0.019 0.000 2.436 420 F HA 0.462 4.989 4.527 -0.000 0.000 0.340 420 F C -0.442 175.451 175.800 0.155 0.000 1.113 420 F CA -0.903 57.130 58.000 0.056 0.000 1.022 420 F CB 0.639 39.805 39.000 0.277 0.000 1.128 420 F HN -0.054 nan 8.300 nan 0.000 0.466 421 F N 2.258 122.492 119.950 0.473 0.000 2.436 421 F HA 0.243 4.769 4.527 -0.000 0.000 0.340 421 F C 0.552 176.566 175.800 0.357 0.000 1.113 421 F CA -1.721 56.510 58.000 0.385 0.000 1.022 421 F CB 0.804 40.013 39.000 0.349 0.000 1.128 421 F HN 0.367 nan 8.300 nan 0.000 0.466 422 N N 3.701 122.656 118.700 0.425 0.000 2.417 422 N HA -0.076 4.664 4.740 -0.000 0.000 0.272 422 N C 1.186 176.770 175.510 0.123 0.000 1.304 422 N CA 0.015 53.067 53.050 0.004 0.000 0.906 422 N CB 0.531 38.860 38.487 -0.262 0.000 1.135 422 N HN 0.480 nan 8.380 nan 0.000 0.483 423 R N 2.114 122.674 120.500 0.101 0.000 2.276 423 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 423 R C 1.202 177.514 176.300 0.020 0.000 1.161 423 R CA 1.244 57.388 56.100 0.072 0.000 1.007 423 R CB -0.731 29.609 30.300 0.067 0.000 0.867 423 R HN 0.752 nan 8.270 nan 0.000 0.472 424 H N -2.286 116.719 119.070 -0.108 0.000 2.506 424 H HA 0.019 4.575 4.556 -0.000 0.000 0.289 424 H C 1.265 176.359 175.328 -0.390 0.000 1.009 424 H CA 0.659 56.542 56.048 -0.276 0.000 1.303 424 H CB 0.104 29.635 29.762 -0.385 0.000 1.453 424 H HN 0.077 nan 8.280 nan 0.000 0.526 425 W N -1.019 120.350 121.300 0.116 0.000 2.762 425 W HA 0.169 4.829 4.660 -0.000 0.000 0.265 425 W C -0.082 176.538 176.519 0.168 0.000 1.263 425 W CA -0.010 57.408 57.345 0.122 0.000 1.411 425 W CB 0.554 30.083 29.460 0.115 0.000 1.065 425 W HN 0.123 nan 8.180 nan 0.000 0.609 426 Y N 0.290 120.685 120.300 0.158 0.000 2.721 426 Y HA 0.334 4.884 4.550 -0.000 0.000 0.284 426 Y C -2.577 173.357 175.900 0.057 0.000 0.976 426 Y CA -2.778 55.371 58.100 0.081 0.000 1.142 426 Y CB 0.330 38.845 38.460 0.091 0.000 1.168 426 Y HN -0.243 nan 8.280 nan 0.000 0.615 427 P HA -0.051 nan 4.420 nan 0.000 0.261 427 P C -0.325 176.889 177.300 -0.144 0.000 1.463 427 P CA 0.936 63.998 63.100 -0.063 0.000 0.834 427 P CB -0.452 31.187 31.700 -0.102 0.000 1.715 428 V N -0.478 119.294 119.914 -0.237 0.000 2.716 428 V HA 0.146 4.266 4.120 -0.000 0.000 0.304 428 V C 0.974 177.110 176.094 0.070 0.000 1.053 428 V CA -0.849 61.294 62.300 -0.262 0.000 0.984 428 V CB 1.227 32.591 31.823 -0.764 0.000 1.021 428 V HN 0.119 nan 8.190 nan 0.000 0.467 429 D N 2.839 123.270 120.400 0.051 0.000 2.356 429 D HA -0.053 4.587 4.640 -0.000 0.000 0.272 429 D C 0.328 176.774 176.300 0.244 0.000 1.337 429 D CA -0.085 53.980 54.000 0.109 0.000 0.970 429 D CB 0.774 41.607 40.800 0.054 0.000 1.092 429 D HN 0.749 nan 8.370 nan 0.000 0.516 430 D N 0.884 121.422 120.400 0.229 0.000 2.349 430 D HA -0.067 4.572 4.640 -0.000 0.000 0.215 430 D C 0.346 176.624 176.300 -0.036 0.000 1.016 430 D CA -0.226 53.807 54.000 0.054 0.000 0.870 430 D CB -0.208 40.359 40.800 -0.390 0.000 0.917 430 D HN -0.009 nan 8.370 nan 0.000 0.524 431 S N 0.784 116.482 115.700 -0.004 0.000 2.629 431 S HA 0.083 4.552 4.470 -0.000 0.000 0.302 431 S C 0.495 175.107 174.600 0.019 0.000 1.244 431 S CA 0.066 58.256 58.200 -0.017 0.000 1.098 431 S CB 0.374 63.570 63.200 -0.007 0.000 0.858 431 S HN 0.220 nan 8.310 nan 0.000 0.502 432 T N 0.000 114.560 114.554 0.010 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.127 62.100 0.046 0.000 1.349 432 T CB 0.000 68.899 68.868 0.052 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658