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 2qfp_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 KITNGLCTPV 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 0.000 176.372 176.300 0.120 0.000 0.893 9 R CA 0.000 56.208 56.100 0.180 0.000 0.921 9 R CB 0.000 30.367 30.300 0.112 0.000 0.687 10 D N 1.992 122.426 120.400 0.056 0.000 2.424 10 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 10 D C 0.606 176.831 176.300 -0.124 0.000 1.134 10 D CA 0.546 54.538 54.000 -0.013 0.000 0.881 10 D CB 0.619 41.480 40.800 0.102 0.000 1.191 10 D HN -0.053 nan 8.370 nan 0.000 0.445 11 M N 4.349 123.744 119.600 -0.341 0.000 2.238 11 M HA 0.144 4.624 4.480 -0.000 0.000 0.350 11 M C -1.822 174.508 176.300 0.051 0.000 1.321 11 M CA -1.249 53.750 55.300 -0.502 0.000 1.097 11 M CB 0.531 32.700 32.600 -0.719 0.000 1.713 11 M HN 0.154 nan 8.290 nan 0.000 0.455 12 P HA -0.011 nan 4.420 nan 0.000 0.270 12 P C 0.349 177.811 177.300 0.270 0.000 1.227 12 P CA 0.014 63.211 63.100 0.162 0.000 0.788 12 P CB 0.698 32.486 31.700 0.147 0.000 0.926 13 L N 0.773 122.105 121.223 0.183 0.000 2.131 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 13 L C 1.868 178.882 176.870 0.240 0.000 1.092 13 L CA 1.872 56.815 54.840 0.171 0.000 0.759 13 L CB -0.938 41.153 42.059 0.054 0.000 0.903 13 L HN 0.442 nan 8.230 nan 0.000 0.435 14 D N -1.527 118.976 120.400 0.171 0.000 2.349 14 D HA -0.041 4.598 4.640 -0.000 0.000 0.224 14 D C 0.761 177.127 176.300 0.111 0.000 1.029 14 D CA 0.014 54.093 54.000 0.132 0.000 0.879 14 D CB -0.244 40.613 40.800 0.095 0.000 0.906 14 D HN 0.028 nan 8.370 nan 0.000 0.528 15 S N 1.503 117.268 115.700 0.107 0.000 2.563 15 S HA -0.008 4.462 4.470 -0.000 0.000 0.284 15 S C 1.047 175.600 174.600 -0.079 0.000 1.331 15 S CA 0.098 58.267 58.200 -0.051 0.000 1.047 15 S CB 0.911 63.928 63.200 -0.306 0.000 0.859 15 S HN 0.400 nan 8.310 nan 0.000 0.514 16 D N 1.859 122.211 120.400 -0.080 0.000 2.178 16 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 16 D C 1.757 178.015 176.300 -0.069 0.000 0.980 16 D CA 1.428 55.404 54.000 -0.039 0.000 0.842 16 D CB -0.869 39.922 40.800 -0.015 0.000 0.948 16 D HN 0.420 nan 8.370 nan 0.000 0.472 17 V N -2.573 117.202 119.914 -0.232 0.000 2.759 17 V HA -0.056 4.064 4.120 -0.000 0.000 0.256 17 V C 1.466 177.506 176.094 -0.090 0.000 1.080 17 V CA 0.874 63.050 62.300 -0.206 0.000 1.101 17 V CB -1.156 30.427 31.823 -0.400 0.000 0.698 17 V HN -0.037 nan 8.190 nan 0.000 0.477 18 F N 0.692 120.668 119.950 0.044 0.000 2.645 18 F HA 0.471 4.998 4.527 -0.000 0.000 0.300 18 F C 1.219 177.057 175.800 0.062 0.000 1.115 18 F CA -1.476 56.557 58.000 0.054 0.000 1.355 18 F CB -0.805 38.204 39.000 0.016 0.000 1.026 18 F HN 0.072 nan 8.300 nan 0.000 0.536 19 R N 1.167 121.781 120.500 0.190 0.000 2.522 19 R HA 0.228 4.568 4.340 -0.000 0.000 0.284 19 R C -0.350 176.035 176.300 0.143 0.000 1.032 19 R CA -0.042 56.142 56.100 0.141 0.000 1.049 19 R CB 0.650 31.008 30.300 0.096 0.000 0.956 19 R HN 0.056 nan 8.270 nan 0.000 0.422 20 V N 7.701 127.689 119.914 0.124 0.000 2.488 20 V HA 0.342 4.462 4.120 -0.000 0.000 0.277 20 V C -1.891 174.262 176.094 0.099 0.000 1.046 20 V CA -1.979 60.389 62.300 0.114 0.000 0.986 20 V CB 0.999 32.881 31.823 0.098 0.000 0.989 20 V HN 0.859 nan 8.190 nan 0.000 0.475 21 P HA 0.253 nan 4.420 nan 0.000 0.267 21 P C -2.586 174.759 177.300 0.074 0.000 1.205 21 P CA -0.860 62.294 63.100 0.091 0.000 0.765 21 P CB 0.163 31.929 31.700 0.109 0.000 0.828 22 P HA 0.249 nan 4.420 nan 0.000 0.272 22 P C 0.158 177.494 177.300 0.059 0.000 1.230 22 P CA 0.568 63.704 63.100 0.059 0.000 0.788 22 P CB 0.402 32.133 31.700 0.050 0.000 0.949 23 G N 0.079 108.923 108.800 0.072 0.000 2.784 23 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 23 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 23 G C -1.139 173.828 174.900 0.113 0.000 1.156 23 G CA -0.829 44.325 45.100 0.091 0.000 0.757 23 G HN 0.595 nan 8.290 nan 0.000 0.642 24 Y N 2.823 123.146 120.300 0.038 0.000 2.717 24 Y HA 0.166 4.715 4.550 -0.000 0.000 0.330 24 Y C 1.676 177.610 175.900 0.056 0.000 1.217 24 Y CA 1.477 59.604 58.100 0.044 0.000 1.506 24 Y CB 0.244 38.724 38.460 0.033 0.000 1.268 24 Y HN 1.027 nan 8.280 nan 0.000 0.561 25 N N 2.546 120.802 118.700 -0.740 0.000 2.696 25 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 25 N C -0.733 174.700 175.510 -0.127 0.000 1.090 25 N CA 0.109 52.871 53.050 -0.479 0.000 0.716 25 N CB -0.573 37.571 38.487 -0.573 0.000 1.020 25 N HN 0.773 nan 8.380 nan 0.000 0.548 26 A N 0.660 123.449 122.820 -0.051 0.000 2.520 26 A HA 0.294 4.614 4.320 -0.000 0.000 0.245 26 A C -1.998 175.631 177.584 0.075 0.000 1.072 26 A CA -0.534 51.518 52.037 0.024 0.000 0.761 26 A CB 0.289 19.316 19.000 0.044 0.000 1.004 26 A HN 0.170 nan 8.150 nan 0.000 0.499 27 P HA 0.201 nan 4.420 nan 0.000 0.268 27 P C -0.348 177.069 177.300 0.194 0.000 1.205 27 P CA 0.212 63.421 63.100 0.183 0.000 0.771 27 P CB 0.613 32.299 31.700 -0.023 0.000 0.858 28 Q N 0.981 120.925 119.800 0.240 0.000 2.687 28 Q HA 0.428 4.768 4.340 -0.000 0.000 0.305 28 Q C -0.824 175.295 176.000 0.198 0.000 1.006 28 Q CA -1.007 54.913 55.803 0.194 0.000 0.763 28 Q CB 1.008 29.843 28.738 0.162 0.000 1.506 28 Q HN 0.219 nan 8.270 nan 0.000 0.459 29 Q N -0.843 119.052 119.800 0.158 0.000 2.457 29 Q HA -0.129 4.211 4.340 -0.000 0.000 0.283 29 Q C -0.833 175.295 176.000 0.213 0.000 1.234 29 Q CA 0.543 56.435 55.803 0.149 0.000 0.877 29 Q CB -1.813 27.011 28.738 0.143 0.000 1.250 29 Q HN 0.441 nan 8.270 nan 0.000 0.481 30 V N 1.419 121.394 119.914 0.100 0.000 2.572 30 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 30 V C 0.338 176.448 176.094 0.027 0.000 1.039 30 V CA 0.743 63.036 62.300 -0.012 0.000 1.055 30 V CB 0.306 31.857 31.823 -0.452 0.000 0.969 30 V HN 0.466 nan 8.190 nan 0.000 0.482 31 H N 3.043 122.052 119.070 -0.102 0.000 3.037 31 H HA 0.848 5.403 4.556 -0.000 0.000 0.355 31 H C -0.818 174.510 175.328 -0.002 0.000 1.263 31 H CA -1.192 54.827 56.048 -0.047 0.000 1.129 31 H CB 1.717 31.532 29.762 0.087 0.000 1.861 31 H HN 0.628 nan 8.280 nan 0.000 0.546 32 I N -0.982 119.634 120.570 0.077 0.000 3.074 32 I HA 0.889 5.059 4.170 -0.000 0.000 0.310 32 I C -1.338 174.852 176.117 0.122 0.000 1.153 32 I CA -0.834 60.450 61.300 -0.027 0.000 0.993 32 I CB 2.757 40.648 38.000 -0.182 0.000 1.237 32 I HN 0.808 nan 8.210 nan 0.000 0.443 33 T N 1.179 115.757 114.554 0.041 0.000 2.830 33 T HA 0.191 4.541 4.350 -0.000 0.000 0.322 33 T C -1.461 173.234 174.700 -0.008 0.000 1.501 33 T CA -0.447 61.712 62.100 0.099 0.000 1.036 33 T CB 1.881 70.904 68.868 0.258 0.000 1.379 33 T HN 0.912 nan 8.240 nan 0.000 0.493 34 Q N 0.771 120.586 119.800 0.025 0.000 2.315 34 Q HA 0.358 4.698 4.340 -0.000 0.000 0.289 34 Q C 0.937 176.919 176.000 -0.030 0.000 1.044 34 Q CA 0.886 56.683 55.803 -0.011 0.000 0.920 34 Q CB 0.307 29.079 28.738 0.056 0.000 1.214 34 Q HN 0.847 nan 8.270 nan 0.000 0.392 35 G N 3.336 112.087 108.800 -0.082 0.000 3.453 35 G HA2 0.107 4.067 3.960 -0.000 0.000 0.263 35 G HA3 0.107 4.067 3.960 -0.000 0.000 0.263 35 G C -0.676 174.172 174.900 -0.087 0.000 1.060 35 G CA 0.245 45.286 45.100 -0.097 0.000 0.793 35 G HN 0.804 nan 8.290 nan 0.000 0.532 36 D N -1.325 119.044 120.400 -0.051 0.000 2.759 36 D HA 0.136 4.776 4.640 -0.000 0.000 0.321 36 D C 0.745 177.051 176.300 0.009 0.000 1.267 36 D CA -0.801 53.178 54.000 -0.035 0.000 0.933 36 D CB 0.672 41.447 40.800 -0.042 0.000 1.431 36 D HN -0.168 nan 8.370 nan 0.000 0.504 37 L N 0.439 121.673 121.223 0.019 0.000 2.072 37 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 37 L C 2.027 178.914 176.870 0.028 0.000 1.079 37 L CA 2.127 56.987 54.840 0.033 0.000 0.752 37 L CB -0.307 41.770 42.059 0.031 0.000 0.906 37 L HN 0.546 nan 8.230 nan 0.000 0.436 38 V N -3.797 116.149 119.914 0.052 0.000 3.354 38 V HA 0.510 4.630 4.120 -0.000 0.000 0.258 38 V C 1.398 177.590 176.094 0.164 0.000 1.159 38 V CA 0.584 62.943 62.300 0.098 0.000 1.125 38 V CB -0.165 31.755 31.823 0.162 0.000 0.774 38 V HN 0.548 nan 8.190 nan 0.000 0.464 39 G N 1.063 109.931 108.800 0.113 0.000 2.159 39 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.170 39 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.170 39 G C 0.651 175.572 174.900 0.034 0.000 1.007 39 G CA 0.136 45.303 45.100 0.112 0.000 0.672 39 G HN 0.473 nan 8.290 nan 0.000 0.507 40 R N 0.110 120.571 120.500 -0.064 0.000 2.334 40 R HA 0.602 4.942 4.340 -0.000 0.000 0.220 40 R C 0.968 177.169 176.300 -0.165 0.000 0.917 40 R CA 0.868 56.844 56.100 -0.208 0.000 1.073 40 R CB 0.520 30.654 30.300 -0.278 0.000 1.056 40 R HN 0.592 nan 8.270 nan 0.000 0.506 41 A N 0.392 123.129 122.820 -0.138 0.000 2.527 41 A HA 0.801 5.120 4.320 -0.000 0.000 0.293 41 A C -1.029 176.424 177.584 -0.218 0.000 1.117 41 A CA -0.641 51.290 52.037 -0.178 0.000 0.723 41 A CB 1.756 20.673 19.000 -0.139 0.000 1.313 41 A HN -0.007 nan 8.150 nan 0.000 0.411 42 M N 1.330 120.761 119.600 -0.282 0.000 2.365 42 M HA 0.375 4.855 4.480 -0.000 0.000 0.287 42 M C -1.531 174.595 176.300 -0.289 0.000 1.154 42 M CA 0.020 55.109 55.300 -0.351 0.000 0.941 42 M CB 1.744 33.943 32.600 -0.667 0.000 1.704 42 M HN 0.635 nan 8.290 nan 0.000 0.479 43 I N 4.210 124.654 120.570 -0.209 0.000 2.331 43 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 43 I C -0.299 175.707 176.117 -0.184 0.000 0.998 43 I CA -0.636 60.579 61.300 -0.141 0.000 1.267 43 I CB 0.983 38.953 38.000 -0.050 0.000 1.386 43 I HN 0.400 nan 8.210 nan 0.000 0.476 44 I N 5.392 125.860 120.570 -0.170 0.000 2.354 44 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 44 I C 0.038 176.126 176.117 -0.048 0.000 0.989 44 I CA -0.172 61.014 61.300 -0.189 0.000 1.188 44 I CB 1.333 39.185 38.000 -0.247 0.000 1.342 44 I HN 0.470 nan 8.210 nan 0.000 0.457 45 S N 6.166 121.735 115.700 -0.218 0.000 2.542 45 S HA 0.802 5.272 4.470 -0.000 0.000 0.293 45 S C -1.153 173.360 174.600 -0.145 0.000 1.089 45 S CA -0.678 57.239 58.200 -0.471 0.000 0.961 45 S CB 2.396 64.952 63.200 -1.074 0.000 1.062 45 S HN 0.688 nan 8.310 nan 0.000 0.483 46 W N 0.019 121.119 121.300 -0.333 0.000 2.982 46 W HA 0.734 5.394 4.660 -0.000 0.000 0.344 46 W C -2.658 173.868 176.519 0.012 0.000 1.215 46 W CA -0.992 56.284 57.345 -0.116 0.000 1.182 46 W CB 0.232 29.637 29.460 -0.091 0.000 1.437 46 W HN 0.463 nan 8.180 nan 0.000 0.570 47 V N 2.161 122.190 119.914 0.193 0.000 2.735 47 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 47 V C -0.193 176.072 176.094 0.285 0.000 1.061 47 V CA -0.610 61.772 62.300 0.136 0.000 0.913 47 V CB 1.872 33.735 31.823 0.066 0.000 1.005 47 V HN 0.694 nan 8.190 nan 0.000 0.428 48 T N 1.469 116.217 114.554 0.322 0.000 2.829 48 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 48 T C 0.359 175.231 174.700 0.287 0.000 0.999 48 T CA -0.792 61.494 62.100 0.310 0.000 0.983 48 T CB 1.802 70.879 68.868 0.348 0.000 0.968 48 T HN 0.342 nan 8.240 nan 0.000 0.446 49 M N 0.974 120.672 119.600 0.164 0.000 2.567 49 M HA 0.164 4.644 4.480 -0.000 0.000 0.261 49 M C 0.888 177.272 176.300 0.141 0.000 1.180 49 M CA 0.429 55.795 55.300 0.110 0.000 1.143 49 M CB -0.659 31.969 32.600 0.046 0.000 1.319 49 M HN 0.639 nan 8.290 nan 0.000 0.490 50 D N 1.604 122.032 120.400 0.046 0.000 2.183 50 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 50 D C 0.502 176.853 176.300 0.084 0.000 0.962 50 D CA 0.812 54.802 54.000 -0.016 0.000 0.849 50 D CB 0.609 41.160 40.800 -0.415 0.000 0.978 50 D HN 0.560 nan 8.370 nan 0.000 0.488 51 E N -1.800 118.406 120.200 0.011 0.000 2.429 51 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 51 E C -2.663 173.494 176.600 -0.738 0.000 1.068 51 E CA -1.295 54.936 56.400 -0.281 0.000 0.837 51 E CB 1.586 31.216 29.700 -0.117 0.000 1.357 51 E HN -0.371 nan 8.360 nan 0.000 0.455 52 P HA -0.190 nan 4.420 nan 0.000 0.217 52 P C 0.729 177.943 177.300 -0.144 0.000 1.162 52 P CA 2.892 65.424 63.100 -0.947 0.000 0.901 52 P CB -0.268 31.066 31.700 -0.609 0.000 0.793 53 G N -1.510 107.235 108.800 -0.091 0.000 2.804 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.230 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.230 53 G C -0.098 174.870 174.900 0.114 0.000 1.386 53 G CA -0.215 44.910 45.100 0.043 0.000 0.875 53 G HN 0.438 nan 8.290 nan 0.000 0.557 54 S N -1.245 114.520 115.700 0.108 0.000 2.585 54 S HA 0.635 5.105 4.470 -0.000 0.000 0.277 54 S C 1.229 175.969 174.600 0.233 0.000 1.241 54 S CA 0.526 58.813 58.200 0.145 0.000 1.041 54 S CB 1.412 64.681 63.200 0.115 0.000 0.987 54 S HN 1.262 nan 8.310 nan 0.000 0.512 55 S N 2.437 118.304 115.700 0.280 0.000 2.597 55 S HA 0.366 4.836 4.470 -0.000 0.000 0.224 55 S C 0.477 175.325 174.600 0.412 0.000 0.955 55 S CA -0.182 58.243 58.200 0.375 0.000 0.933 55 S CB -0.107 63.230 63.200 0.229 0.000 0.788 55 S HN 0.859 nan 8.310 nan 0.000 0.488 56 A N 1.428 124.419 122.820 0.286 0.000 2.388 56 A HA 0.560 4.880 4.320 -0.000 0.000 0.257 56 A C -0.147 177.552 177.584 0.191 0.000 1.095 56 A CA -0.115 52.050 52.037 0.215 0.000 0.791 56 A CB 0.389 19.477 19.000 0.147 0.000 1.029 56 A HN 0.213 nan 8.150 nan 0.000 0.489 57 V N 3.350 123.379 119.914 0.191 0.000 2.444 57 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 57 V C 0.267 176.529 176.094 0.279 0.000 1.022 57 V CA -0.581 61.813 62.300 0.157 0.000 0.850 57 V CB 1.431 33.329 31.823 0.125 0.000 0.992 57 V HN 0.981 nan 8.190 nan 0.000 0.426 58 R N 4.520 125.185 120.500 0.274 0.000 2.265 58 R HA 0.608 4.948 4.340 -0.000 0.000 0.319 58 R C -1.235 175.348 176.300 0.471 0.000 1.006 58 R CA -0.313 55.997 56.100 0.349 0.000 0.880 58 R CB 0.902 31.384 30.300 0.303 0.000 1.077 58 R HN 0.766 nan 8.270 nan 0.000 0.454 59 Y N 1.913 122.409 120.300 0.326 0.000 2.644 59 Y HA 0.814 5.364 4.550 -0.000 0.000 0.338 59 Y C -1.709 174.482 175.900 0.484 0.000 1.119 59 Y CA -1.816 56.422 58.100 0.229 0.000 1.060 59 Y CB 1.008 39.548 38.460 0.134 0.000 1.294 59 Y HN 0.736 nan 8.280 nan 0.000 0.472 60 W N 0.041 121.539 121.300 0.329 0.000 3.319 60 W HA 0.637 5.297 4.660 -0.000 0.000 0.300 60 W C -1.790 174.893 176.519 0.273 0.000 1.244 60 W CA -0.927 56.552 57.345 0.223 0.000 1.193 60 W CB 0.136 29.635 29.460 0.065 0.000 1.359 60 W HN 0.874 nan 8.180 nan 0.000 0.568 61 S N -0.069 115.734 115.700 0.171 0.000 2.632 61 S HA 0.217 4.686 4.470 -0.000 0.000 0.267 61 S C 0.661 175.294 174.600 0.055 0.000 1.276 61 S CA 0.346 58.335 58.200 -0.353 0.000 0.998 61 S CB 1.840 64.696 63.200 -0.572 0.000 0.953 61 S HN 0.805 nan 8.310 nan 0.000 0.547 62 E N 1.044 121.210 120.200 -0.055 0.000 2.150 62 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 62 E C 1.698 178.366 176.600 0.115 0.000 0.985 62 E CA 1.305 57.800 56.400 0.158 0.000 0.814 62 E CB -0.065 29.669 29.700 0.057 0.000 0.752 62 E HN 0.809 nan 8.360 nan 0.000 0.466 63 K N 0.044 120.458 120.400 0.022 0.000 2.065 63 K HA -0.032 4.288 4.320 -0.000 0.000 0.211 63 K C 1.154 177.779 176.600 0.042 0.000 1.025 63 K CA 0.586 56.887 56.287 0.024 0.000 0.948 63 K CB -0.594 31.902 32.500 -0.006 0.000 0.798 63 K HN -0.113 nan 8.250 nan 0.000 0.450 64 N N 1.496 120.215 118.700 0.031 0.000 2.819 64 N HA 0.013 4.753 4.740 -0.000 0.000 0.284 64 N C 0.307 175.878 175.510 0.101 0.000 1.196 64 N CA -0.372 52.710 53.050 0.053 0.000 1.114 64 N CB 0.142 38.662 38.487 0.056 0.000 1.437 64 N HN 0.517 nan 8.380 nan 0.000 0.518 65 G N 1.873 110.731 108.800 0.097 0.000 3.024 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.202 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.202 65 G C 0.681 175.584 174.900 0.006 0.000 1.195 65 G CA -0.173 44.992 45.100 0.109 0.000 0.924 65 G HN 0.552 nan 8.290 nan 0.000 0.500 66 R N 0.949 121.481 120.500 0.053 0.000 2.343 66 R HA 0.154 4.494 4.340 -0.000 0.000 0.326 66 R C -0.029 176.289 176.300 0.031 0.000 1.055 66 R CA -0.250 55.853 56.100 0.004 0.000 0.961 66 R CB 0.204 30.514 30.300 0.016 0.000 0.978 66 R HN 0.094 nan 8.270 nan 0.000 0.443 67 K N 4.703 125.068 120.400 -0.057 0.000 2.379 67 K HA 0.133 4.453 4.320 -0.000 0.000 0.284 67 K C -0.022 176.531 176.600 -0.078 0.000 1.044 67 K CA 0.208 56.486 56.287 -0.014 0.000 0.974 67 K CB 0.982 33.392 32.500 -0.150 0.000 0.962 67 K HN 0.489 nan 8.250 nan 0.000 0.474 68 R N 1.900 122.269 120.500 -0.219 0.000 2.912 68 R HA 0.576 4.916 4.340 -0.000 0.000 0.262 68 R C -0.773 175.434 176.300 -0.156 0.000 1.057 68 R CA -1.011 54.916 56.100 -0.289 0.000 0.981 68 R CB 1.699 31.683 30.300 -0.528 0.000 1.201 68 R HN 0.542 nan 8.270 nan 0.000 0.484 69 I N 0.103 120.703 120.570 0.050 0.000 2.647 69 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 69 I C -1.518 174.765 176.117 0.276 0.000 1.078 69 I CA -0.602 60.817 61.300 0.198 0.000 1.048 69 I CB 1.995 40.073 38.000 0.129 0.000 1.239 69 I HN 0.760 nan 8.210 nan 0.000 0.421 70 A N 7.178 130.177 122.820 0.298 0.000 2.356 70 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 70 A C -1.178 176.500 177.584 0.158 0.000 1.075 70 A CA -0.791 51.371 52.037 0.208 0.000 0.746 70 A CB 1.324 20.415 19.000 0.152 0.000 1.221 70 A HN 0.574 nan 8.150 nan 0.000 0.443 71 K N 1.172 121.644 120.400 0.119 0.000 2.118 71 K HA 0.639 4.959 4.320 -0.000 0.000 0.267 71 K C 0.434 177.093 176.600 0.098 0.000 0.991 71 K CA 0.012 56.366 56.287 0.112 0.000 0.916 71 K CB 1.775 34.325 32.500 0.083 0.000 1.041 71 K HN 0.864 nan 8.250 nan 0.000 0.455 72 G N 1.068 109.935 108.800 0.112 0.000 3.222 72 G HA2 0.553 4.513 3.960 -0.000 0.000 0.263 72 G HA3 0.553 4.513 3.960 -0.000 0.000 0.263 72 G C -1.121 173.808 174.900 0.049 0.000 1.312 72 G CA -0.591 44.556 45.100 0.078 0.000 0.934 72 G HN 0.333 nan 8.290 nan 0.000 0.577 73 K N -0.074 120.335 120.400 0.015 0.000 2.316 73 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 73 K C -0.839 175.715 176.600 -0.077 0.000 0.934 73 K CA -0.764 55.521 56.287 -0.004 0.000 0.802 73 K CB 2.410 34.918 32.500 0.013 0.000 1.171 73 K HN 0.352 nan 8.250 nan 0.000 0.426 74 M N 2.183 121.727 119.600 -0.093 0.000 2.436 74 M HA 0.411 4.891 4.480 -0.000 0.000 0.331 74 M C -1.069 175.166 176.300 -0.109 0.000 1.135 74 M CA -0.100 55.059 55.300 -0.234 0.000 0.987 74 M CB 1.514 33.972 32.600 -0.237 0.000 1.687 74 M HN 0.808 nan 8.290 nan 0.000 0.445 75 S N 2.223 117.850 115.700 -0.121 0.000 2.625 75 S HA 0.928 5.398 4.470 -0.000 0.000 0.271 75 S C -0.670 173.922 174.600 -0.013 0.000 1.161 75 S CA -0.427 57.786 58.200 0.023 0.000 0.820 75 S CB 1.956 65.255 63.200 0.166 0.000 1.137 75 S HN 0.913 nan 8.310 nan 0.000 0.470 76 T N -1.560 112.991 114.554 -0.005 0.000 2.816 76 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 76 T C -1.359 173.203 174.700 -0.230 0.000 1.230 76 T CA -0.744 61.260 62.100 -0.160 0.000 1.007 76 T CB 1.273 69.993 68.868 -0.246 0.000 1.289 76 T HN 1.879 nan 8.240 nan 0.000 0.508 77 Y N -1.466 118.561 120.300 -0.455 0.000 2.689 77 Y HA 0.842 5.392 4.550 -0.000 0.000 0.333 77 Y C -1.446 174.309 175.900 -0.241 0.000 1.208 77 Y CA -1.477 56.310 58.100 -0.522 0.000 1.055 77 Y CB 1.257 39.088 38.460 -1.048 0.000 1.304 77 Y HN 0.906 nan 8.280 nan 0.000 0.455 78 R N 1.000 121.438 120.500 -0.103 0.000 2.795 78 R HA 0.547 4.887 4.340 -0.000 0.000 0.275 78 R C -1.223 175.256 176.300 0.298 0.000 0.981 78 R CA -0.636 55.433 56.100 -0.053 0.000 0.917 78 R CB 2.338 32.586 30.300 -0.086 0.000 1.202 78 R HN 0.730 nan 8.270 nan 0.000 0.469 79 F N 0.234 120.310 119.950 0.211 0.000 2.223 79 F HA 0.315 4.841 4.527 -0.000 0.000 0.229 79 F C 0.725 176.665 175.800 0.233 0.000 1.066 79 F CA 0.029 58.178 58.000 0.250 0.000 1.199 79 F CB -0.087 39.087 39.000 0.289 0.000 1.539 79 F HN 0.414 nan 8.300 nan 0.000 0.554 80 F N 1.711 121.742 119.950 0.136 0.000 2.480 80 F HA 0.172 4.699 4.527 -0.000 0.000 0.212 80 F C 1.505 177.325 175.800 0.033 0.000 1.113 80 F CA 0.736 58.716 58.000 -0.033 0.000 0.970 80 F CB -1.037 37.995 39.000 0.053 0.000 1.177 80 F HN 0.137 nan 8.300 nan 0.000 0.663 81 N N -0.676 117.924 118.700 -0.167 0.000 2.268 81 N HA 0.005 4.745 4.740 -0.000 0.000 0.204 81 N C -0.766 174.738 175.510 -0.012 0.000 1.124 81 N CA -0.167 52.734 53.050 -0.249 0.000 0.838 81 N CB -1.022 37.266 38.487 -0.331 0.000 0.994 81 N HN 0.386 nan 8.380 nan 0.000 0.489 82 Y N 0.788 121.097 120.300 0.016 0.000 2.308 82 Y HA 0.547 5.097 4.550 -0.000 0.000 0.329 82 Y C -0.633 175.197 175.900 -0.116 0.000 1.111 82 Y CA -0.751 57.346 58.100 -0.005 0.000 1.179 82 Y CB 1.178 39.697 38.460 0.097 0.000 1.201 82 Y HN -0.073 nan 8.280 nan 0.000 0.483 83 S N 4.227 119.337 115.700 -0.982 0.000 2.561 83 S HA 0.342 4.812 4.470 -0.000 0.000 0.303 83 S C -0.661 173.178 174.600 -1.269 0.000 1.110 83 S CA -0.892 56.793 58.200 -0.857 0.000 1.034 83 S CB 1.057 63.947 63.200 -0.518 0.000 1.010 83 S HN 0.850 nan 8.310 nan 0.000 0.482 84 S N 2.900 117.970 115.700 -1.050 0.000 2.617 84 S HA 0.661 5.131 4.470 -0.000 0.000 0.259 84 S C 0.813 175.014 174.600 -0.665 0.000 1.301 84 S CA -0.227 57.507 58.200 -0.776 0.000 0.984 84 S CB 0.364 63.093 63.200 -0.786 0.000 0.954 84 S HN 0.781 nan 8.310 nan 0.000 0.572 85 G N -0.604 107.903 108.800 -0.490 0.000 2.543 85 G HA2 0.549 4.509 3.960 -0.000 0.000 0.267 85 G HA3 0.549 4.509 3.960 -0.000 0.000 0.267 85 G C -1.049 173.408 174.900 -0.739 0.000 1.406 85 G CA -1.061 43.676 45.100 -0.605 0.000 1.048 85 G HN 0.596 nan 8.290 nan 0.000 0.548 86 F N 0.324 120.193 119.950 -0.136 0.000 2.390 86 F HA 0.420 4.947 4.527 -0.000 0.000 0.361 86 F C 0.520 176.076 175.800 -0.407 0.000 1.124 86 F CA -0.392 57.457 58.000 -0.251 0.000 1.149 86 F CB 0.930 39.817 39.000 -0.188 0.000 1.160 86 F HN -0.023 nan 8.300 nan 0.000 0.501 87 I N 4.344 124.703 120.570 -0.352 0.000 2.325 87 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 87 I C -0.421 175.222 176.117 -0.789 0.000 1.019 87 I CA -0.404 60.620 61.300 -0.459 0.000 1.302 87 I CB 0.497 38.346 38.000 -0.252 0.000 1.401 87 I HN 0.529 nan 8.210 nan 0.000 0.485 88 H N 4.671 123.192 119.070 -0.916 0.000 2.469 88 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 88 H C -0.761 173.831 175.328 -1.226 0.000 1.115 88 H CA -0.546 54.814 56.048 -1.146 0.000 1.204 88 H CB 1.148 29.662 29.762 -2.080 0.000 1.492 88 H HN 0.429 nan 8.280 nan 0.000 0.499 89 H N 1.753 120.542 119.070 -0.467 0.000 2.840 89 H HA 0.386 4.942 4.556 -0.000 0.000 0.340 89 H C -0.849 174.385 175.328 -0.156 0.000 1.004 89 H CA -0.561 55.286 56.048 -0.335 0.000 1.288 89 H CB 1.848 31.385 29.762 -0.375 0.000 1.607 89 H HN 0.629 nan 8.280 nan 0.000 0.522 90 T N 2.579 117.157 114.554 0.039 0.000 2.952 90 T HA 0.286 4.636 4.350 -0.000 0.000 0.305 90 T C -0.035 174.660 174.700 -0.009 0.000 1.064 90 T CA -0.627 61.510 62.100 0.062 0.000 1.008 90 T CB 1.964 70.940 68.868 0.181 0.000 1.078 90 T HN 0.390 nan 8.240 nan 0.000 0.459 91 T N 3.228 117.757 114.554 -0.041 0.000 2.794 91 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 91 T C 0.045 174.656 174.700 -0.149 0.000 0.987 91 T CA -0.511 61.525 62.100 -0.106 0.000 0.993 91 T CB 0.458 69.268 68.868 -0.098 0.000 0.939 91 T HN 0.420 nan 8.240 nan 0.000 0.449 92 I N 3.821 124.240 120.570 -0.251 0.000 2.339 92 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 92 I C 0.650 176.588 176.117 -0.297 0.000 0.994 92 I CA -0.693 60.375 61.300 -0.386 0.000 1.191 92 I CB 1.072 38.679 38.000 -0.654 0.000 1.343 92 I HN 0.382 nan 8.210 nan 0.000 0.458 93 R N 4.394 124.771 120.500 -0.205 0.000 2.893 93 R HA 0.502 4.842 4.340 -0.000 0.000 0.245 93 R C -0.215 176.024 176.300 -0.100 0.000 1.192 93 R CA -1.110 54.908 56.100 -0.137 0.000 1.077 93 R CB 0.826 31.078 30.300 -0.079 0.000 1.253 93 R HN 0.389 nan 8.270 nan 0.000 0.505 94 K N 0.842 121.194 120.400 -0.081 0.000 3.156 94 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 94 K C -0.558 176.013 176.600 -0.048 0.000 0.966 94 K CA 0.390 56.645 56.287 -0.052 0.000 0.719 94 K CB -1.609 30.893 32.500 0.004 0.000 1.333 94 K HN 0.401 nan 8.250 nan 0.000 0.468 95 L N 0.720 121.868 121.223 -0.125 0.000 2.421 95 L HA 0.237 4.577 4.340 -0.000 0.000 0.263 95 L C 0.887 177.724 176.870 -0.056 0.000 1.122 95 L CA -0.539 54.239 54.840 -0.104 0.000 0.804 95 L CB 0.668 42.564 42.059 -0.272 0.000 1.150 95 L HN 0.063 nan 8.230 nan 0.000 0.457 96 K N 1.042 121.550 120.400 0.181 0.000 2.144 96 K HA 0.291 4.611 4.320 -0.000 0.000 0.270 96 K C -1.058 175.605 176.600 0.105 0.000 1.005 96 K CA -0.567 55.779 56.287 0.099 0.000 0.932 96 K CB 0.734 33.347 32.500 0.189 0.000 1.021 96 K HN 0.190 nan 8.250 nan 0.000 0.462 97 Y N 1.382 121.778 120.300 0.161 0.000 2.457 97 Y HA -0.112 4.438 4.550 -0.000 0.000 0.341 97 Y C 1.159 177.142 175.900 0.137 0.000 1.240 97 Y CA 0.202 58.385 58.100 0.138 0.000 1.437 97 Y CB 0.182 38.698 38.460 0.093 0.000 1.328 97 Y HN 0.787 nan 8.280 nan 0.000 0.588 98 N N -0.258 118.640 118.700 0.330 0.000 2.710 98 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 98 N C -0.910 174.692 175.510 0.153 0.000 1.059 98 N CA 1.179 54.361 53.050 0.220 0.000 0.720 98 N CB -0.719 37.871 38.487 0.172 0.000 0.983 98 N HN 0.822 nan 8.380 nan 0.000 0.544 99 T N -2.429 112.221 114.554 0.159 0.000 2.876 99 T HA 0.409 4.759 4.350 -0.000 0.000 0.289 99 T C -0.359 174.307 174.700 -0.058 0.000 1.014 99 T CA -0.993 61.113 62.100 0.009 0.000 0.986 99 T CB 1.686 70.500 68.868 -0.090 0.000 1.021 99 T HN 0.361 nan 8.240 nan 0.000 0.458 100 K N 2.611 122.899 120.400 -0.187 0.000 2.298 100 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 100 K C -1.433 174.831 176.600 -0.561 0.000 1.032 100 K CA -0.450 55.671 56.287 -0.275 0.000 0.958 100 K CB 0.410 32.749 32.500 -0.269 0.000 0.978 100 K HN 0.674 nan 8.250 nan 0.000 0.472 101 Y N 2.120 122.059 120.300 -0.601 0.000 2.570 101 Y HA 0.350 4.900 4.550 -0.000 0.000 0.345 101 Y C -1.031 174.290 175.900 -0.964 0.000 1.014 101 Y CA -0.666 57.014 58.100 -0.701 0.000 1.063 101 Y CB 1.553 39.553 38.460 -0.767 0.000 1.272 101 Y HN 0.447 nan 8.280 nan 0.000 0.477 102 Y N 1.654 121.592 120.300 -0.603 0.000 2.409 102 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 102 Y C -0.981 174.493 175.900 -0.709 0.000 0.973 102 Y CA -1.303 56.313 58.100 -0.806 0.000 1.064 102 Y CB 1.520 39.212 38.460 -1.281 0.000 1.207 102 Y HN 0.469 nan 8.280 nan 0.000 0.452 103 Y N -0.661 119.471 120.300 -0.279 0.000 2.492 103 Y HA 0.788 5.338 4.550 -0.000 0.000 0.346 103 Y C -1.333 174.561 175.900 -0.009 0.000 0.997 103 Y CA -1.434 56.609 58.100 -0.095 0.000 1.025 103 Y CB 1.535 40.034 38.460 0.064 0.000 1.263 103 Y HN 0.562 nan 8.280 nan 0.000 0.454 104 E N 2.829 123.127 120.200 0.164 0.000 2.238 104 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 104 E C -1.485 175.121 176.600 0.011 0.000 0.887 104 E CA -1.286 55.156 56.400 0.070 0.000 0.769 104 E CB 3.232 33.002 29.700 0.116 0.000 1.187 104 E HN 0.535 nan 8.360 nan 0.000 0.416 105 V N 0.671 120.497 119.914 -0.146 0.000 2.914 105 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 105 V C 0.465 176.349 176.094 -0.351 0.000 1.084 105 V CA 0.144 62.142 62.300 -0.503 0.000 0.963 105 V CB 1.844 33.020 31.823 -1.079 0.000 1.025 105 V HN 0.979 nan 8.190 nan 0.000 0.432 106 G N 3.043 111.653 108.800 -0.317 0.000 2.255 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 106 G C 0.387 175.267 174.900 -0.034 0.000 1.083 106 G CA 0.312 45.346 45.100 -0.110 0.000 0.826 106 G HN 0.675 nan 8.290 nan 0.000 0.493 107 L N -1.186 120.028 121.223 -0.015 0.000 2.127 107 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 107 L C 3.388 180.279 176.870 0.034 0.000 1.089 107 L CA 2.404 57.256 54.840 0.019 0.000 0.757 107 L CB -1.080 41.003 42.059 0.040 0.000 0.899 107 L HN 0.559 nan 8.230 nan 0.000 0.434 108 R N 0.692 121.219 120.500 0.045 0.000 2.083 108 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 108 R C 1.422 177.763 176.300 0.068 0.000 1.137 108 R CA 2.225 58.359 56.100 0.056 0.000 0.951 108 R CB -1.214 29.125 30.300 0.064 0.000 0.851 108 R HN 0.609 nan 8.270 nan 0.000 0.434 109 N N -2.541 116.205 118.700 0.076 0.000 2.289 109 N HA 0.164 4.904 4.740 -0.000 0.000 0.109 109 N C -0.461 175.093 175.510 0.073 0.000 1.647 109 N CA 0.095 53.209 53.050 0.107 0.000 1.181 109 N CB 0.076 38.690 38.487 0.212 0.000 1.080 109 N HN 0.099 nan 8.380 nan 0.000 0.310 110 T N 1.861 116.461 114.554 0.077 0.000 2.761 110 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 110 T C -0.502 174.205 174.700 0.010 0.000 0.931 110 T CA 0.344 62.472 62.100 0.046 0.000 1.164 110 T CB -0.221 68.679 68.868 0.053 0.000 0.876 110 T HN 0.155 nan 8.240 nan 0.000 0.534 111 T N 5.678 120.230 114.554 -0.004 0.000 2.882 111 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 111 T C 0.420 175.089 174.700 -0.052 0.000 0.992 111 T CA -0.726 61.356 62.100 -0.030 0.000 1.076 111 T CB 0.868 69.726 68.868 -0.017 0.000 0.961 111 T HN 0.419 nan 8.240 nan 0.000 0.490 112 R N 1.312 121.768 120.500 -0.075 0.000 2.686 112 R HA 0.581 4.921 4.340 -0.000 0.000 0.286 112 R C -0.485 175.665 176.300 -0.251 0.000 0.969 112 R CA -0.927 55.081 56.100 -0.153 0.000 0.898 112 R CB 2.454 32.730 30.300 -0.041 0.000 1.183 112 R HN 0.451 nan 8.270 nan 0.000 0.456 113 R N 2.842 123.047 120.500 -0.492 0.000 2.562 113 R HA 0.519 4.859 4.340 -0.000 0.000 0.298 113 R C -1.238 174.535 176.300 -0.878 0.000 0.961 113 R CA -0.254 55.564 56.100 -0.471 0.000 0.881 113 R CB 0.864 31.031 30.300 -0.221 0.000 1.159 113 R HN 0.417 nan 8.270 nan 0.000 0.450 114 F N 0.100 119.731 119.950 -0.530 0.000 2.922 114 F HA 0.582 5.109 4.527 -0.000 0.000 0.345 114 F C -0.091 175.441 175.800 -0.445 0.000 1.209 114 F CA -0.541 57.146 58.000 -0.521 0.000 1.018 114 F CB 1.858 40.278 39.000 -0.966 0.000 1.472 114 F HN 0.661 nan 8.300 nan 0.000 0.521 115 S N -0.002 115.721 115.700 0.039 0.000 2.611 115 S HA 0.853 5.323 4.470 -0.000 0.000 0.268 115 S C -1.646 173.114 174.600 0.266 0.000 1.156 115 S CA -0.871 57.301 58.200 -0.048 0.000 0.817 115 S CB 2.343 65.363 63.200 -0.301 0.000 1.122 115 S HN 1.053 nan 8.310 nan 0.000 0.466 116 F N -1.429 118.612 119.950 0.152 0.000 2.693 116 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 116 F C -2.024 173.855 175.800 0.132 0.000 1.129 116 F CA -1.491 56.618 58.000 0.183 0.000 0.948 116 F CB 0.665 39.791 39.000 0.210 0.000 1.315 116 F HN 0.596 nan 8.300 nan 0.000 0.447 117 I N 2.555 123.379 120.570 0.423 0.000 2.354 117 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 117 I C 0.156 176.528 176.117 0.426 0.000 1.007 117 I CA -0.813 60.673 61.300 0.310 0.000 1.167 117 I CB 1.985 40.089 38.000 0.173 0.000 1.320 117 I HN 0.851 nan 8.210 nan 0.000 0.458 118 T N 4.880 119.720 114.554 0.478 0.000 2.906 118 T HA 0.203 4.553 4.350 -0.000 0.000 0.320 118 T C -2.163 172.731 174.700 0.322 0.000 1.088 118 T CA -1.033 61.300 62.100 0.389 0.000 1.120 118 T CB 0.388 69.475 68.868 0.365 0.000 1.000 118 T HN 0.327 nan 8.240 nan 0.000 0.550 119 P HA 0.328 nan 4.420 nan 0.000 0.274 119 P C -2.641 174.808 177.300 0.248 0.000 1.256 119 P CA -1.819 61.422 63.100 0.234 0.000 0.795 119 P CB -0.261 31.440 31.700 0.003 0.000 1.038 120 P HA 0.143 nan 4.420 nan 0.000 0.276 120 P C -0.159 177.041 177.300 -0.166 0.000 1.252 120 P CA -0.319 62.821 63.100 0.067 0.000 0.802 120 P CB 0.547 32.281 31.700 0.056 0.000 1.035 121 Q N 0.660 120.137 119.800 -0.538 0.000 2.386 121 Q HA 0.073 4.413 4.340 -0.000 0.000 0.282 121 Q C 0.103 175.849 176.000 -0.423 0.000 1.050 121 Q CA 0.097 55.263 55.803 -1.062 0.000 0.918 121 Q CB 0.249 28.399 28.738 -0.980 0.000 1.266 121 Q HN 0.543 nan 8.270 nan 0.000 0.423 122 T N 0.378 114.744 114.554 -0.314 0.000 2.900 122 T HA 0.582 4.932 4.350 -0.000 0.000 0.307 122 T C 0.319 174.961 174.700 -0.097 0.000 1.065 122 T CA -0.071 61.950 62.100 -0.132 0.000 1.105 122 T CB 1.161 69.990 68.868 -0.066 0.000 0.979 122 T HN 0.767 nan 8.240 nan 0.000 0.544 123 G N 0.848 109.625 108.800 -0.037 0.000 2.489 123 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 123 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 123 G C -0.078 174.814 174.900 -0.013 0.000 1.487 123 G CA -0.390 44.691 45.100 -0.031 0.000 0.795 123 G HN 0.804 nan 8.290 nan 0.000 0.513 124 L N -0.096 121.091 121.223 -0.060 0.000 1.990 124 L HA 0.067 4.407 4.340 -0.000 0.000 0.213 124 L C 1.269 178.073 176.870 -0.109 0.000 1.072 124 L CA 2.315 57.066 54.840 -0.149 0.000 0.755 124 L CB -0.036 41.854 42.059 -0.281 0.000 0.889 124 L HN 0.577 nan 8.230 nan 0.000 0.432 125 D N -0.485 119.876 120.400 -0.065 0.000 2.755 125 D HA 0.168 4.808 4.640 -0.000 0.000 0.257 125 D C -0.493 175.838 176.300 0.052 0.000 1.291 125 D CA 0.003 54.002 54.000 -0.002 0.000 0.836 125 D CB 0.526 41.304 40.800 -0.037 0.000 1.059 125 D HN 0.046 nan 8.370 nan 0.000 0.486 126 V N 3.799 123.758 119.914 0.076 0.000 2.408 126 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 126 V C -1.835 174.345 176.094 0.143 0.000 1.047 126 V CA -1.262 61.089 62.300 0.085 0.000 0.937 126 V CB 1.136 32.989 31.823 0.051 0.000 0.999 126 V HN 0.056 nan 8.190 nan 0.000 0.472 127 P HA 0.343 nan 4.420 nan 0.000 0.278 127 P C -1.357 176.061 177.300 0.197 0.000 1.238 127 P CA -0.214 62.965 63.100 0.131 0.000 0.794 127 P CB 1.062 32.808 31.700 0.077 0.000 0.955 128 Y N -0.053 120.199 120.300 -0.079 0.000 2.521 128 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 128 Y C -0.773 174.959 175.900 -0.281 0.000 1.176 128 Y CA -0.286 57.690 58.100 -0.207 0.000 1.079 128 Y CB 1.820 40.116 38.460 -0.274 0.000 1.341 128 Y HN 0.457 nan 8.280 nan 0.000 0.456 129 T N 2.139 116.333 114.554 -0.601 0.000 2.791 129 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 129 T C -1.215 173.258 174.700 -0.379 0.000 0.999 129 T CA -0.348 61.534 62.100 -0.363 0.000 0.952 129 T CB -0.018 68.682 68.868 -0.280 0.000 0.938 129 T HN 0.259 nan 8.240 nan 0.000 0.444 130 F N 2.258 122.255 119.950 0.077 0.000 2.421 130 F HA 0.654 5.181 4.527 -0.000 0.000 0.337 130 F C 1.167 176.989 175.800 0.037 0.000 1.105 130 F CA -0.470 57.587 58.000 0.095 0.000 1.049 130 F CB 1.647 40.739 39.000 0.152 0.000 1.139 130 F HN 0.905 nan 8.300 nan 0.000 0.479 131 G N 3.144 112.036 108.800 0.154 0.000 2.420 131 G HA2 0.582 4.542 3.960 -0.000 0.000 0.284 131 G HA3 0.582 4.542 3.960 -0.000 0.000 0.284 131 G C -1.324 173.446 174.900 -0.217 0.000 1.177 131 G CA -0.549 44.510 45.100 -0.069 0.000 0.841 131 G HN 0.577 nan 8.290 nan 0.000 0.527 132 L N 2.021 123.137 121.223 -0.179 0.000 2.342 132 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 132 L C -0.468 176.320 176.870 -0.137 0.000 0.997 132 L CA -0.327 54.372 54.840 -0.235 0.000 0.838 132 L CB 1.455 43.350 42.059 -0.272 0.000 1.224 132 L HN 0.324 nan 8.230 nan 0.000 0.416 133 I N 2.319 122.762 120.570 -0.212 0.000 2.545 133 I HA 0.723 4.893 4.170 -0.000 0.000 0.292 133 I C 0.070 175.999 176.117 -0.312 0.000 1.040 133 I CA -0.605 60.623 61.300 -0.119 0.000 1.068 133 I CB 2.303 40.262 38.000 -0.068 0.000 1.251 133 I HN 0.589 nan 8.210 nan 0.000 0.424 134 G N 2.072 110.770 108.800 -0.170 0.000 2.701 134 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 134 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 134 G C -1.143 173.787 174.900 0.050 0.000 1.410 134 G CA -0.429 44.512 45.100 -0.265 0.000 1.014 134 G HN 0.717 nan 8.290 nan 0.000 0.509 135 D N -0.039 120.443 120.400 0.138 0.000 2.705 135 D HA -0.187 4.453 4.640 -0.000 0.000 0.240 135 D C 1.321 177.939 176.300 0.531 0.000 1.137 135 D CA 0.742 55.045 54.000 0.506 0.000 0.677 135 D CB -0.829 40.310 40.800 0.565 0.000 1.049 135 D HN 0.379 nan 8.370 nan 0.000 0.427 136 L N 0.197 121.840 121.223 0.700 0.000 1.976 136 L HA 0.134 4.474 4.340 -0.000 0.000 0.209 136 L C 1.766 178.975 176.870 0.566 0.000 1.071 136 L CA 2.810 58.074 54.840 0.707 0.000 0.746 136 L CB -0.837 41.864 42.059 1.070 0.000 0.890 136 L HN 0.648 nan 8.230 nan 0.000 0.432 137 G N -0.656 108.568 108.800 0.706 0.000 2.601 137 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 137 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 137 G C -0.152 175.108 174.900 0.600 0.000 1.294 137 G CA 0.318 45.669 45.100 0.419 0.000 0.912 137 G HN 0.906 nan 8.290 nan 0.000 0.574 138 Q N -1.175 118.796 119.800 0.284 0.000 2.409 138 Q HA 0.536 4.876 4.340 -0.000 0.000 0.345 138 Q C 0.232 176.182 176.000 -0.083 0.000 0.847 138 Q CA 0.223 56.127 55.803 0.170 0.000 1.092 138 Q CB 0.440 29.386 28.738 0.346 0.000 1.377 138 Q HN 1.296 nan 8.270 nan 0.000 0.399 139 S N -0.994 114.630 115.700 -0.128 0.000 2.730 139 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 139 S C 0.498 174.918 174.600 -0.301 0.000 1.153 139 S CA -0.626 57.448 58.200 -0.211 0.000 0.995 139 S CB 0.293 63.409 63.200 -0.140 0.000 1.058 139 S HN 0.253 nan 8.310 nan 0.000 0.552 140 F N 0.973 120.831 119.950 -0.154 0.000 2.216 140 F HA -0.053 4.473 4.527 -0.000 0.000 0.300 140 F C 2.214 177.899 175.800 -0.191 0.000 1.085 140 F CA 1.384 59.285 58.000 -0.164 0.000 1.326 140 F CB -0.485 38.438 39.000 -0.128 0.000 1.027 140 F HN 0.554 nan 8.300 nan 0.000 0.497 141 D N -0.493 119.830 120.400 -0.129 0.000 2.178 141 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 141 D C 2.294 178.477 176.300 -0.195 0.000 0.974 141 D CA 1.427 55.221 54.000 -0.343 0.000 0.841 141 D CB -0.284 39.946 40.800 -0.950 0.000 0.953 141 D HN 0.220 nan 8.370 nan 0.000 0.478 142 S N 1.100 116.740 115.700 -0.099 0.000 2.368 142 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 142 S C 1.760 176.513 174.600 0.256 0.000 1.030 142 S CA 0.909 59.182 58.200 0.121 0.000 0.999 142 S CB -0.279 63.049 63.200 0.213 0.000 0.844 142 S HN 0.209 nan 8.310 nan 0.000 0.459 143 N N 1.263 120.039 118.700 0.126 0.000 2.120 143 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 143 N C 1.634 177.245 175.510 0.168 0.000 1.024 143 N CA 1.842 55.022 53.050 0.217 0.000 0.852 143 N CB -0.657 37.827 38.487 -0.004 0.000 1.003 143 N HN 0.322 nan 8.380 nan 0.000 0.424 144 T N -0.744 113.845 114.554 0.058 0.000 2.674 144 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 144 T C 1.742 176.399 174.700 -0.071 0.000 1.039 144 T CA 1.892 63.981 62.100 -0.019 0.000 1.150 144 T CB -0.825 67.971 68.868 -0.120 0.000 0.864 144 T HN 0.314 nan 8.240 nan 0.000 0.427 145 T N 2.561 117.094 114.554 -0.036 0.000 2.635 145 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 145 T C 1.890 176.639 174.700 0.082 0.000 1.040 145 T CA 1.153 63.271 62.100 0.030 0.000 1.156 145 T CB -0.566 68.384 68.868 0.137 0.000 0.863 145 T HN 0.103 nan 8.240 nan 0.000 0.430 146 L N 1.228 122.545 121.223 0.156 0.000 2.017 146 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 146 L C 2.515 179.480 176.870 0.157 0.000 1.073 146 L CA 1.760 56.702 54.840 0.170 0.000 0.745 146 L CB -1.109 41.044 42.059 0.156 0.000 0.894 146 L HN 0.120 nan 8.230 nan 0.000 0.432 147 S N -1.181 114.617 115.700 0.163 0.000 2.359 147 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 147 S C 1.852 176.553 174.600 0.169 0.000 1.035 147 S CA 1.474 59.766 58.200 0.155 0.000 1.018 147 S CB -0.689 62.616 63.200 0.175 0.000 0.876 147 S HN 0.648 nan 8.310 nan 0.000 0.448 148 H N -1.477 117.602 119.070 0.016 0.000 2.421 148 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 148 H C 2.121 177.402 175.328 -0.079 0.000 1.087 148 H CA 1.606 57.660 56.048 0.009 0.000 1.330 148 H CB -0.138 29.686 29.762 0.103 0.000 1.388 148 H HN 0.459 nan 8.280 nan 0.000 0.526 149 Y N 2.138 122.278 120.300 -0.267 0.000 2.200 149 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 149 Y C 2.097 177.914 175.900 -0.139 0.000 1.137 149 Y CA 1.444 59.286 58.100 -0.430 0.000 1.163 149 Y CB -0.177 38.009 38.460 -0.457 0.000 0.988 149 Y HN 0.154 nan 8.280 nan 0.000 0.518 150 E N 0.100 120.156 120.200 -0.241 0.000 2.077 150 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 150 E C 1.710 178.173 176.600 -0.228 0.000 0.989 150 E CA 1.508 57.748 56.400 -0.267 0.000 0.800 150 E CB -0.285 29.372 29.700 -0.070 0.000 0.746 150 E HN 0.468 nan 8.360 nan 0.000 0.452 151 L N 1.171 122.305 121.223 -0.147 0.000 2.627 151 L HA 0.109 4.449 4.340 -0.000 0.000 0.232 151 L C 0.985 177.764 176.870 -0.152 0.000 1.150 151 L CA -0.482 54.277 54.840 -0.135 0.000 0.917 151 L CB 0.054 42.047 42.059 -0.109 0.000 1.104 151 L HN -0.084 nan 8.230 nan 0.000 0.445 152 S N 1.436 117.032 115.700 -0.174 0.000 2.549 152 S HA 0.090 4.560 4.470 -0.000 0.000 0.286 152 S C -0.675 173.838 174.600 -0.145 0.000 1.314 152 S CA -1.159 56.960 58.200 -0.134 0.000 1.062 152 S CB 0.792 63.925 63.200 -0.110 0.000 0.865 152 S HN 0.116 nan 8.310 nan 0.000 0.498 153 P HA -0.152 nan 4.420 nan 0.000 0.216 153 P C -0.300 176.928 177.300 -0.120 0.000 1.153 153 P CA 1.265 64.296 63.100 -0.115 0.000 0.858 153 P CB -0.194 31.441 31.700 -0.107 0.000 0.789 154 K N 1.920 122.241 120.400 -0.131 0.000 2.297 154 K HA 0.243 4.563 4.320 -0.000 0.000 0.286 154 K C 0.000 176.503 176.600 -0.162 0.000 1.053 154 K CA -0.729 55.476 56.287 -0.137 0.000 0.940 154 K CB 0.427 32.839 32.500 -0.148 0.000 1.019 154 K HN 0.073 nan 8.250 nan 0.000 0.475 155 K N 1.879 122.180 120.400 -0.165 0.000 2.294 155 K HA 0.127 4.447 4.320 -0.000 0.000 0.288 155 K C 0.224 176.693 176.600 -0.218 0.000 1.072 155 K CA -0.497 55.674 56.287 -0.193 0.000 0.960 155 K CB 0.173 32.577 32.500 -0.161 0.000 1.043 155 K HN 0.715 nan 8.250 nan 0.000 0.455 156 G N 2.849 111.499 108.800 -0.251 0.000 2.361 156 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.260 156 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.260 156 G C 0.021 174.852 174.900 -0.114 0.000 1.261 156 G CA -0.561 44.462 45.100 -0.128 0.000 0.897 156 G HN 0.790 nan 8.290 nan 0.000 0.499 157 Q N 0.363 120.035 119.800 -0.214 0.000 2.352 157 Q HA 0.170 4.510 4.340 -0.000 0.000 0.212 157 Q C 0.116 176.129 176.000 0.021 0.000 0.888 157 Q CA 0.527 56.202 55.803 -0.214 0.000 0.934 157 Q CB 1.003 29.342 28.738 -0.665 0.000 1.093 157 Q HN 0.502 nan 8.270 nan 0.000 0.523 158 T N -0.018 114.586 114.554 0.084 0.000 3.047 158 T HA 0.306 4.656 4.350 -0.000 0.000 0.340 158 T C -1.349 173.427 174.700 0.126 0.000 1.421 158 T CA -0.545 61.687 62.100 0.219 0.000 1.090 158 T CB 2.273 71.407 68.868 0.444 0.000 1.292 158 T HN -0.201 nan 8.240 nan 0.000 0.480 159 V N 3.665 123.478 119.914 -0.169 0.000 2.427 159 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 159 V C -0.301 175.615 176.094 -0.296 0.000 1.034 159 V CA -0.772 61.214 62.300 -0.524 0.000 0.893 159 V CB 1.466 32.379 31.823 -1.518 0.000 0.982 159 V HN 0.676 nan 8.190 nan 0.000 0.452 160 L N 5.367 126.453 121.223 -0.228 0.000 2.264 160 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 160 L C -0.649 176.147 176.870 -0.123 0.000 1.039 160 L CA -0.141 54.602 54.840 -0.161 0.000 0.829 160 L CB 0.681 42.595 42.059 -0.242 0.000 1.211 160 L HN 0.542 nan 8.230 nan 0.000 0.427 161 F N 3.292 123.154 119.950 -0.147 0.000 2.390 161 F HA 0.168 4.695 4.527 -0.000 0.000 0.361 161 F C 0.875 176.777 175.800 0.170 0.000 1.124 161 F CA -0.072 57.949 58.000 0.034 0.000 1.149 161 F CB 1.494 40.613 39.000 0.199 0.000 1.160 161 F HN 0.151 nan 8.300 nan 0.000 0.501 162 V N 6.388 126.177 119.914 -0.208 0.000 3.623 162 V HA 0.332 4.452 4.120 -0.000 0.000 0.274 162 V C 0.640 176.825 176.094 0.152 0.000 1.244 162 V CA 1.245 63.542 62.300 -0.004 0.000 1.182 162 V CB -1.149 30.670 31.823 -0.008 0.000 0.925 162 V HN 1.090 nan 8.190 nan 0.000 0.462 163 G N -0.042 108.834 108.800 0.126 0.000 2.587 163 G HA2 0.076 4.035 3.960 -0.000 0.000 0.686 163 G HA3 0.076 4.035 3.960 -0.000 0.000 0.686 163 G C -0.650 174.383 174.900 0.221 0.000 1.236 163 G CA -0.435 44.822 45.100 0.263 0.000 0.820 163 G HN 0.428 nan 8.290 nan 0.000 0.645 164 D N -0.882 119.551 120.400 0.055 0.000 3.916 164 D HA -0.102 4.538 4.640 -0.000 0.000 0.250 164 D C 1.172 177.562 176.300 0.151 0.000 1.058 164 D CA 1.195 55.157 54.000 -0.064 0.000 1.130 164 D CB -0.950 39.886 40.800 0.059 0.000 0.913 164 D HN 0.614 nan 8.370 nan 0.000 0.418 165 L N 1.192 122.318 121.223 -0.161 0.000 2.038 165 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 165 L C 2.674 178.851 176.870 -1.155 0.000 1.151 165 L CA 1.840 56.297 54.840 -0.639 0.000 0.799 165 L CB -1.213 40.118 42.059 -1.213 0.000 0.926 165 L HN 0.458 nan 8.230 nan 0.000 0.457 166 S N -2.715 111.973 115.700 -1.688 0.000 2.446 166 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 166 S C 0.641 174.956 174.600 -0.476 0.000 1.016 166 S CA 0.250 57.633 58.200 -1.362 0.000 0.943 166 S CB -0.526 61.704 63.200 -1.617 0.000 0.786 166 S HN 0.371 nan 8.310 nan 0.000 0.508 167 Y N 0.024 119.904 120.300 -0.699 0.000 4.272 167 Y HA -0.297 4.252 4.550 -0.000 0.000 0.232 167 Y C 1.618 177.321 175.900 -0.329 0.000 1.149 167 Y CA -0.127 57.703 58.100 -0.450 0.000 1.961 167 Y CB -2.145 36.128 38.460 -0.312 0.000 1.611 167 Y HN 0.439 nan 8.280 nan 0.000 0.682 168 A N 0.499 123.038 122.820 -0.468 0.000 2.019 168 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 168 A C 2.039 179.534 177.584 -0.149 0.000 1.164 168 A CA 1.646 53.459 52.037 -0.374 0.000 0.644 168 A CB -0.384 18.183 19.000 -0.721 0.000 0.805 168 A HN 0.614 nan 8.150 nan 0.000 0.449 169 D N -0.300 119.957 120.400 -0.238 0.000 2.392 169 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 169 D C 1.521 177.622 176.300 -0.332 0.000 1.003 169 D CA 0.620 54.333 54.000 -0.480 0.000 0.917 169 D CB -0.449 40.033 40.800 -0.531 0.000 0.890 169 D HN 0.530 nan 8.370 nan 0.000 0.532 170 R N -1.185 119.260 120.500 -0.092 0.000 2.246 170 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 170 R C 0.146 176.359 176.300 -0.145 0.000 0.984 170 R CA -0.001 56.017 56.100 -0.137 0.000 1.015 170 R CB 0.075 30.237 30.300 -0.230 0.000 0.930 170 R HN 0.176 nan 8.270 nan 0.000 0.475 171 Y N 1.779 122.002 120.300 -0.128 0.000 2.298 171 Y HA 0.176 4.725 4.550 -0.000 0.000 0.329 171 Y C -1.746 174.149 175.900 -0.008 0.000 1.293 171 Y CA -2.864 55.197 58.100 -0.065 0.000 1.388 171 Y CB 0.048 38.472 38.460 -0.060 0.000 1.309 171 Y HN -0.074 nan 8.280 nan 0.000 0.544 172 P HA -0.077 nan 4.420 nan 0.000 0.264 172 P C -0.799 176.606 177.300 0.175 0.000 1.193 172 P CA 0.439 63.617 63.100 0.129 0.000 0.763 172 P CB 0.241 32.005 31.700 0.106 0.000 0.810 173 N N 1.624 120.408 118.700 0.140 0.000 2.714 173 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 173 N C 0.015 175.731 175.510 0.344 0.000 1.117 173 N CA 0.740 53.857 53.050 0.112 0.000 0.719 173 N CB -1.926 36.605 38.487 0.073 0.000 1.081 173 N HN 0.710 nan 8.380 nan 0.000 0.557 174 H N -2.761 116.370 119.070 0.102 0.000 3.010 174 H HA -0.217 4.339 4.556 -0.000 0.000 0.272 174 H C -0.000 175.289 175.328 -0.064 0.000 1.151 174 H CA 0.541 56.592 56.048 0.005 0.000 1.159 174 H CB -1.073 28.598 29.762 -0.152 0.000 1.295 174 H HN 0.469 nan 8.280 nan 0.000 0.344 175 D N 1.302 121.779 120.400 0.127 0.000 8.216 175 D HA -0.173 4.466 4.640 -0.000 0.000 0.154 175 D C 0.877 177.057 176.300 -0.200 0.000 1.349 175 D CA 0.789 54.787 54.000 -0.003 0.000 0.887 175 D CB -0.660 40.122 40.800 -0.030 0.000 1.719 175 D HN 0.588 nan 8.370 nan 0.000 0.984 176 N N 1.625 120.107 118.700 -0.364 0.000 2.588 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 176 N C 1.725 176.969 175.510 -0.443 0.000 1.094 176 N CA 0.173 52.913 53.050 -0.517 0.000 0.921 176 N CB 0.357 38.174 38.487 -1.117 0.000 0.959 176 N HN 0.255 nan 8.380 nan 0.000 0.448 177 V N 1.247 120.978 119.914 -0.304 0.000 2.392 177 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 177 V C 2.174 178.165 176.094 -0.172 0.000 1.059 177 V CA 1.438 63.689 62.300 -0.082 0.000 1.051 177 V CB -0.345 31.454 31.823 -0.039 0.000 0.658 177 V HN 0.306 nan 8.190 nan 0.000 0.455 178 R N -1.666 118.635 120.500 -0.332 0.000 2.328 178 R HA -0.138 4.202 4.340 -0.000 0.000 0.207 178 R C 1.845 177.999 176.300 -0.242 0.000 1.056 178 R CA 0.855 56.694 56.100 -0.434 0.000 1.016 178 R CB -0.624 29.220 30.300 -0.760 0.000 0.872 178 R HN 0.649 nan 8.270 nan 0.000 0.471 179 W N 0.586 121.794 121.300 -0.154 0.000 2.481 179 W HA -0.037 4.623 4.660 -0.000 0.000 0.293 179 W C 1.726 178.300 176.519 0.092 0.000 1.201 179 W CA 0.289 57.626 57.345 -0.014 0.000 1.328 179 W CB 0.136 29.570 29.460 -0.045 0.000 1.112 179 W HN 0.037 nan 8.180 nan 0.000 0.546 180 D N -0.368 120.192 120.400 0.268 0.000 2.117 180 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 180 D C 2.135 178.526 176.300 0.151 0.000 0.987 180 D CA 2.420 56.540 54.000 0.199 0.000 0.829 180 D CB -0.986 39.900 40.800 0.144 0.000 0.961 180 D HN 0.214 nan 8.370 nan 0.000 0.460 181 T N -1.761 112.792 114.554 -0.002 0.000 2.746 181 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 181 T C 1.926 176.726 174.700 0.167 0.000 1.039 181 T CA 0.959 62.956 62.100 -0.171 0.000 1.142 181 T CB -0.939 67.341 68.868 -0.980 0.000 0.866 181 T HN 0.221 nan 8.240 nan 0.000 0.444 182 W N 2.449 123.779 121.300 0.050 0.000 2.342 182 W HA 0.104 4.764 4.660 -0.000 0.000 0.297 182 W C 2.533 179.215 176.519 0.272 0.000 1.213 182 W CA 1.249 58.748 57.345 0.257 0.000 1.251 182 W CB -0.676 28.856 29.460 0.119 0.000 1.136 182 W HN 0.366 nan 8.180 nan 0.000 0.526 183 G N -0.163 108.859 108.800 0.370 0.000 2.408 183 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 183 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 183 G C 1.616 176.556 174.900 0.067 0.000 1.150 183 G CA 0.712 45.914 45.100 0.172 0.000 0.776 183 G HN 0.226 nan 8.290 nan 0.000 0.542 184 R N -0.837 119.765 120.500 0.171 0.000 2.090 184 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 184 R C 2.252 178.665 176.300 0.188 0.000 1.110 184 R CA 0.893 57.103 56.100 0.183 0.000 0.973 184 R CB -0.482 29.963 30.300 0.243 0.000 0.869 184 R HN 0.428 nan 8.270 nan 0.000 0.440 185 F N 2.272 122.268 119.950 0.076 0.000 2.075 185 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 185 F C 2.262 177.956 175.800 -0.175 0.000 1.113 185 F CA 2.031 60.014 58.000 -0.028 0.000 1.218 185 F CB -0.853 38.184 39.000 0.061 0.000 0.984 185 F HN -0.049 nan 8.300 nan 0.000 0.472 186 T N -2.249 111.827 114.554 -0.796 0.000 3.085 186 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 186 T C 1.785 176.177 174.700 -0.514 0.000 1.127 186 T CA 0.849 62.370 62.100 -0.964 0.000 1.103 186 T CB -0.667 67.392 68.868 -1.349 0.000 0.921 186 T HN 0.592 nan 8.240 nan 0.000 0.510 187 E N 2.415 122.450 120.200 -0.275 0.000 2.086 187 E HA -0.330 4.020 4.350 -0.000 0.000 0.200 187 E C 2.397 179.002 176.600 0.009 0.000 1.012 187 E CA 1.644 57.974 56.400 -0.116 0.000 0.812 187 E CB -0.273 29.425 29.700 -0.003 0.000 0.743 187 E HN 0.742 nan 8.360 nan 0.000 0.453 188 R N 0.102 120.646 120.500 0.072 0.000 2.316 188 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 188 R C 2.034 178.514 176.300 0.299 0.000 1.137 188 R CA 1.682 57.919 56.100 0.228 0.000 1.012 188 R CB -0.237 30.143 30.300 0.133 0.000 0.859 188 R HN 0.087 nan 8.270 nan 0.000 0.474 189 S N -0.258 115.557 115.700 0.192 0.000 2.979 189 S HA 0.051 4.521 4.470 -0.000 0.000 0.243 189 S C 1.773 176.579 174.600 0.344 0.000 1.036 189 S CA 0.226 58.637 58.200 0.352 0.000 0.846 189 S CB 0.076 63.573 63.200 0.496 0.000 0.806 189 S HN 0.140 nan 8.310 nan 0.000 0.568 190 V N 3.082 122.947 119.914 -0.082 0.000 2.688 190 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 190 V C 2.744 178.826 176.094 -0.020 0.000 1.084 190 V CA 1.686 63.811 62.300 -0.293 0.000 1.103 190 V CB -1.482 29.920 31.823 -0.701 0.000 0.688 190 V HN 0.590 nan 8.190 nan 0.000 0.480 191 A N -1.339 121.432 122.820 -0.083 0.000 2.067 191 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 191 A C 1.893 179.354 177.584 -0.204 0.000 1.156 191 A CA 1.098 52.968 52.037 -0.277 0.000 0.683 191 A CB -0.443 18.128 19.000 -0.716 0.000 0.808 191 A HN 0.602 nan 8.150 nan 0.000 0.455 192 Y N -0.365 120.080 120.300 0.242 0.000 2.458 192 Y HA 0.214 4.763 4.550 -0.000 0.000 0.254 192 Y C 0.843 176.929 175.900 0.310 0.000 1.120 192 Y CA 0.362 58.641 58.100 0.299 0.000 1.282 192 Y CB 0.412 39.010 38.460 0.231 0.000 1.109 192 Y HN 0.565 nan 8.280 nan 0.000 0.526 193 Q N -0.142 119.909 119.800 0.419 0.000 2.391 193 Q HA 0.447 4.787 4.340 -0.000 0.000 0.279 193 Q C -3.297 172.940 176.000 0.394 0.000 1.028 193 Q CA -2.469 53.559 55.803 0.375 0.000 0.836 193 Q CB 3.002 31.961 28.738 0.368 0.000 1.414 193 Q HN -0.213 nan 8.270 nan 0.000 0.397 194 P HA 0.114 nan 4.420 nan 0.000 0.271 194 P C -1.277 176.264 177.300 0.402 0.000 1.218 194 P CA 0.041 63.312 63.100 0.285 0.000 0.780 194 P CB 0.415 32.203 31.700 0.148 0.000 0.901 195 W N 2.150 123.357 121.300 -0.155 0.000 2.656 195 W HA 0.345 5.005 4.660 -0.000 0.000 0.327 195 W C -0.392 175.736 176.519 -0.653 0.000 1.041 195 W CA -0.568 56.493 57.345 -0.474 0.000 1.229 195 W CB 1.062 29.971 29.460 -0.918 0.000 1.397 195 W HN 0.110 nan 8.180 nan 0.000 0.479 196 I N 3.300 123.743 120.570 -0.212 0.000 2.291 196 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 196 I C -0.348 175.800 176.117 0.052 0.000 1.050 196 I CA -1.487 59.802 61.300 -0.019 0.000 1.245 196 I CB -0.651 37.397 38.000 0.081 0.000 1.405 196 I HN 0.371 nan 8.210 nan 0.000 0.478 197 W N 5.651 127.262 121.300 0.518 0.000 2.218 197 W HA 0.403 5.063 4.660 -0.000 0.000 0.326 197 W C 0.472 177.316 176.519 0.542 0.000 1.276 197 W CA -0.262 57.419 57.345 0.560 0.000 1.210 197 W CB 0.614 30.417 29.460 0.572 0.000 1.143 197 W HN 0.339 nan 8.180 nan 0.000 0.563 198 T N 2.040 117.036 114.554 0.737 0.000 2.876 198 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 198 T C -0.441 174.470 174.700 0.351 0.000 1.014 198 T CA -0.714 61.669 62.100 0.471 0.000 0.986 198 T CB 1.451 70.513 68.868 0.323 0.000 1.021 198 T HN 0.495 nan 8.240 nan 0.000 0.458 199 A N 2.138 125.077 122.820 0.197 0.000 2.309 199 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 199 A C 0.706 178.276 177.584 -0.023 0.000 1.206 199 A CA -0.405 51.570 52.037 -0.104 0.000 0.850 199 A CB 0.075 18.925 19.000 -0.249 0.000 1.118 199 A HN 0.962 nan 8.150 nan 0.000 0.523 200 G N 0.903 109.582 108.800 -0.202 0.000 2.552 200 G HA2 0.384 4.344 3.960 -0.000 0.000 0.318 200 G HA3 0.384 4.344 3.960 -0.000 0.000 0.318 200 G C 0.756 175.483 174.900 -0.287 0.000 1.240 200 G CA -0.082 44.689 45.100 -0.547 0.000 1.002 200 G HN 0.776 nan 8.290 nan 0.000 0.493 201 N N -0.885 117.529 118.700 -0.476 0.000 2.453 201 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 201 N C 1.057 176.251 175.510 -0.526 0.000 1.041 201 N CA 1.057 53.689 53.050 -0.696 0.000 0.900 201 N CB -0.295 37.707 38.487 -0.808 0.000 0.961 201 N HN 0.584 nan 8.380 nan 0.000 0.443 202 H N -0.037 118.814 119.070 -0.365 0.000 2.548 202 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 202 H C 0.703 175.879 175.328 -0.253 0.000 0.975 202 H CA 0.604 56.436 56.048 -0.360 0.000 1.195 202 H CB 0.591 29.989 29.762 -0.607 0.000 1.397 202 H HN 0.340 nan 8.280 nan 0.000 0.572 203 E N 0.116 120.247 120.200 -0.115 0.000 2.400 203 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 203 E C 2.102 178.709 176.600 0.013 0.000 1.012 203 E CA -0.100 56.324 56.400 0.041 0.000 0.875 203 E CB 0.213 29.811 29.700 -0.170 0.000 0.859 203 E HN 0.402 nan 8.360 nan 0.000 0.498 204 I N 1.206 121.595 120.570 -0.301 0.000 2.127 204 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 204 I C 0.378 176.318 176.117 -0.295 0.000 1.075 204 I CA 1.068 61.910 61.300 -0.763 0.000 1.334 204 I CB -0.340 37.278 38.000 -0.637 0.000 1.040 204 I HN 0.122 nan 8.210 nan 0.000 0.405 205 E N 0.453 120.617 120.200 -0.060 0.000 2.228 205 E HA -0.275 4.075 4.350 -0.000 0.000 0.213 205 E C -0.360 176.411 176.600 0.285 0.000 1.282 205 E CA 0.071 56.600 56.400 0.214 0.000 0.707 205 E CB -1.701 28.166 29.700 0.277 0.000 1.150 205 E HN 0.314 nan 8.360 nan 0.000 0.362 206 F N 1.129 121.085 119.950 0.011 0.000 2.404 206 F HA 0.400 4.927 4.527 -0.000 0.000 0.359 206 F C 0.282 176.105 175.800 0.038 0.000 1.134 206 F CA -0.565 57.425 58.000 -0.017 0.000 1.160 206 F CB 0.679 39.619 39.000 -0.099 0.000 1.186 206 F HN 0.085 nan 8.300 nan 0.000 0.526 207 A N 8.529 131.131 122.820 -0.363 0.000 2.978 207 A HA 0.467 4.787 4.320 -0.000 0.000 0.341 207 A C -2.171 175.104 177.584 -0.515 0.000 1.105 207 A CA -1.219 50.592 52.037 -0.377 0.000 0.819 207 A CB 0.005 18.840 19.000 -0.274 0.000 1.080 207 A HN 0.535 nan 8.150 nan 0.000 0.476 208 P HA -0.194 nan 4.420 nan 0.000 0.218 208 P C 0.938 178.066 177.300 -0.287 0.000 1.148 208 P CA 1.525 64.328 63.100 -0.495 0.000 0.822 208 P CB 0.293 31.705 31.700 -0.481 0.000 0.784 209 E N 0.258 120.306 120.200 -0.253 0.000 2.118 209 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 209 E C 1.614 178.098 176.600 -0.193 0.000 0.992 209 E CA 1.089 57.380 56.400 -0.181 0.000 0.804 209 E CB -1.150 28.457 29.700 -0.156 0.000 0.741 209 E HN 0.456 nan 8.360 nan 0.000 0.458 210 I N -2.500 117.905 120.570 -0.275 0.000 3.816 210 I HA 0.290 4.460 4.170 -0.000 0.000 0.334 210 I C 0.248 176.248 176.117 -0.195 0.000 1.551 210 I CA -0.368 60.761 61.300 -0.285 0.000 1.153 210 I CB -0.267 37.350 38.000 -0.639 0.000 1.197 210 I HN 0.021 nan 8.210 nan 0.000 0.439 211 N N 2.650 121.236 118.700 -0.190 0.000 2.735 211 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 211 N C -0.716 174.659 175.510 -0.224 0.000 1.083 211 N CA 0.508 53.461 53.050 -0.162 0.000 0.703 211 N CB -0.132 38.307 38.487 -0.080 0.000 1.005 211 N HN 0.517 nan 8.380 nan 0.000 0.550 212 E N 0.530 120.530 120.200 -0.334 0.000 2.256 212 E HA 0.166 4.516 4.350 -0.000 0.000 0.243 212 E C 0.815 177.288 176.600 -0.211 0.000 0.925 212 E CA -0.191 55.995 56.400 -0.357 0.000 0.748 212 E CB 1.109 30.358 29.700 -0.752 0.000 1.206 212 E HN 0.420 nan 8.360 nan 0.000 0.428 213 T N -1.197 113.320 114.554 -0.062 0.000 3.085 213 T HA 0.150 4.500 4.350 -0.000 0.000 0.264 213 T C 0.494 175.351 174.700 0.261 0.000 1.019 213 T CA -0.351 61.828 62.100 0.132 0.000 0.910 213 T CB 0.262 69.219 68.868 0.148 0.000 1.059 213 T HN 0.176 nan 8.240 nan 0.000 0.542 214 E N 2.908 123.216 120.200 0.179 0.000 2.014 214 E HA 0.320 4.669 4.350 -0.000 0.000 0.275 214 E C -2.639 174.063 176.600 0.171 0.000 0.997 214 E CA -2.685 53.820 56.400 0.176 0.000 0.804 214 E CB 0.736 30.539 29.700 0.170 0.000 1.090 214 E HN 0.199 nan 8.360 nan 0.000 0.401 215 P HA -0.069 nan 4.420 nan 0.000 0.265 215 P C -0.571 176.704 177.300 -0.042 0.000 1.187 215 P CA 0.213 63.214 63.100 -0.164 0.000 0.766 215 P CB 0.094 31.586 31.700 -0.347 0.000 0.820 216 F N -0.747 119.230 119.950 0.045 0.000 2.973 216 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 216 F C 1.847 177.751 175.800 0.173 0.000 0.737 216 F CA 1.335 59.392 58.000 0.095 0.000 1.151 216 F CB -2.102 36.848 39.000 -0.084 0.000 1.440 216 F HN 0.372 nan 8.300 nan 0.000 0.367 217 K N 0.651 121.212 120.400 0.268 0.000 1.988 217 K HA -0.212 4.107 4.320 -0.000 0.000 0.221 217 K C -0.712 175.903 176.600 0.024 0.000 1.053 217 K CA 2.580 58.998 56.287 0.218 0.000 0.959 217 K CB -0.935 31.723 32.500 0.263 0.000 0.728 217 K HN 0.200 nan 8.250 nan 0.000 0.447 218 P HA -0.166 nan 4.420 nan 0.000 0.214 218 P C 1.220 178.143 177.300 -0.629 0.000 1.163 218 P CA 1.184 63.866 63.100 -0.696 0.000 0.883 218 P CB -0.168 31.134 31.700 -0.664 0.000 0.788 219 F N 1.573 121.200 119.950 -0.539 0.000 2.043 219 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 219 F C 2.274 177.998 175.800 -0.127 0.000 1.121 219 F CA 2.362 60.135 58.000 -0.378 0.000 1.199 219 F CB -1.294 37.699 39.000 -0.011 0.000 0.968 219 F HN -0.049 nan 8.300 nan 0.000 0.478 220 S N -1.000 114.587 115.700 -0.190 0.000 2.400 220 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 220 S C 1.987 176.395 174.600 -0.321 0.000 1.025 220 S CA 1.380 59.394 58.200 -0.309 0.000 0.993 220 S CB -1.438 61.724 63.200 -0.063 0.000 0.808 220 S HN 0.543 nan 8.310 nan 0.000 0.478 221 Y N 1.855 121.970 120.300 -0.308 0.000 2.243 221 Y HA 0.187 4.737 4.550 -0.000 0.000 0.293 221 Y C 2.864 178.617 175.900 -0.246 0.000 1.124 221 Y CA 1.176 59.130 58.100 -0.244 0.000 1.159 221 Y CB -0.106 38.118 38.460 -0.393 0.000 1.008 221 Y HN 0.186 nan 8.280 nan 0.000 0.527 222 R N -1.665 118.672 120.500 -0.271 0.000 2.119 222 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 222 R C -0.656 175.219 176.300 -0.708 0.000 1.088 222 R CA 0.748 56.557 56.100 -0.485 0.000 0.984 222 R CB 0.007 29.889 30.300 -0.695 0.000 0.884 222 R HN 0.161 nan 8.270 nan 0.000 0.447 223 Y N 0.014 120.081 120.300 -0.388 0.000 2.326 223 Y HA 0.342 4.892 4.550 -0.000 0.000 0.329 223 Y C -0.149 175.544 175.900 -0.345 0.000 0.973 223 Y CA -0.816 57.043 58.100 -0.402 0.000 1.162 223 Y CB 1.110 39.014 38.460 -0.927 0.000 1.147 223 Y HN -0.049 nan 8.280 nan 0.000 0.456 224 H N 1.705 120.621 119.070 -0.258 0.000 2.525 224 H HA 0.791 5.347 4.556 -0.000 0.000 0.340 224 H C -0.676 174.563 175.328 -0.147 0.000 1.168 224 H CA -1.245 54.587 56.048 -0.360 0.000 1.247 224 H CB 2.206 31.617 29.762 -0.586 0.000 1.568 224 H HN 0.483 nan 8.280 nan 0.000 0.536 225 V N -0.467 119.365 119.914 -0.138 0.000 3.049 225 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 225 V C -2.664 173.243 176.094 -0.311 0.000 1.148 225 V CA -2.276 59.870 62.300 -0.257 0.000 0.990 225 V CB 2.306 33.742 31.823 -0.645 0.000 1.039 225 V HN 0.679 nan 8.190 nan 0.000 0.430 226 P HA 0.121 nan 4.420 nan 0.000 0.228 226 P C 0.466 177.602 177.300 -0.273 0.000 1.748 226 P CA -0.038 62.903 63.100 -0.266 0.000 0.909 226 P CB -0.759 30.864 31.700 -0.129 0.000 1.882 227 Y N 0.241 120.293 120.300 -0.413 0.000 2.274 227 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 227 Y C 1.661 177.455 175.900 -0.177 0.000 1.145 227 Y CA 1.039 58.944 58.100 -0.325 0.000 1.203 227 Y CB -1.337 36.817 38.460 -0.511 0.000 0.984 227 Y HN 0.007 nan 8.280 nan 0.000 0.533 228 E N 1.443 121.225 120.200 -0.696 0.000 2.204 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 228 E C 2.302 178.819 176.600 -0.139 0.000 0.990 228 E CA 1.140 57.305 56.400 -0.392 0.000 0.821 228 E CB -0.354 29.047 29.700 -0.498 0.000 0.750 228 E HN 0.632 nan 8.360 nan 0.000 0.477 229 A N 0.901 123.650 122.820 -0.119 0.000 2.070 229 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 229 A C 2.013 179.648 177.584 0.085 0.000 1.159 229 A CA 1.626 53.652 52.037 -0.019 0.000 0.656 229 A CB -0.334 18.656 19.000 -0.017 0.000 0.800 229 A HN 0.283 nan 8.150 nan 0.000 0.453 230 S N -2.586 113.221 115.700 0.179 0.000 2.575 230 S HA 0.370 4.839 4.470 -0.000 0.000 0.237 230 S C 0.327 175.193 174.600 0.444 0.000 0.975 230 S CA 0.336 58.737 58.200 0.335 0.000 0.960 230 S CB 0.324 63.846 63.200 0.536 0.000 0.822 230 S HN 0.398 nan 8.310 nan 0.000 0.472 231 Q N 0.637 120.599 119.800 0.270 0.000 2.489 231 Q HA -0.148 4.192 4.340 -0.000 0.000 0.259 231 Q C 0.151 176.376 176.000 0.374 0.000 0.934 231 Q CA 1.049 57.014 55.803 0.270 0.000 1.131 231 Q CB -2.634 26.257 28.738 0.254 0.000 1.472 231 Q HN 0.704 nan 8.270 nan 0.000 0.560 232 S N -0.864 114.994 115.700 0.264 0.000 2.617 232 S HA 0.516 4.986 4.470 -0.000 0.000 0.269 232 S C 1.145 175.778 174.600 0.054 0.000 1.292 232 S CA 0.239 58.417 58.200 -0.037 0.000 1.010 232 S CB 0.938 63.822 63.200 -0.525 0.000 0.944 232 S HN 0.449 nan 8.310 nan 0.000 0.536 233 T N -0.291 114.227 114.554 -0.060 0.000 3.085 233 T HA 0.367 4.717 4.350 -0.000 0.000 0.264 233 T C 0.228 174.664 174.700 -0.440 0.000 1.019 233 T CA -0.240 61.830 62.100 -0.050 0.000 0.910 233 T CB -0.042 68.858 68.868 0.054 0.000 1.059 233 T HN 0.414 nan 8.240 nan 0.000 0.542 234 S N 1.590 116.662 115.700 -1.047 0.000 2.540 234 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 234 S C -2.440 170.942 174.600 -2.031 0.000 1.123 234 S CA -1.457 55.733 58.200 -1.683 0.000 0.907 234 S CB 2.312 64.289 63.200 -2.039 0.000 1.081 234 S HN -0.076 nan 8.310 nan 0.000 0.476 235 P HA 0.079 nan 4.420 nan 0.000 0.229 235 P C 0.934 177.708 177.300 -0.876 0.000 1.160 235 P CA 0.705 62.874 63.100 -1.552 0.000 0.777 235 P CB -0.186 30.693 31.700 -1.369 0.000 0.814 236 F N -0.850 118.735 119.950 -0.607 0.000 2.748 236 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 236 F C 0.766 176.633 175.800 0.112 0.000 1.154 236 F CA -0.417 57.453 58.000 -0.217 0.000 1.446 236 F CB -0.374 38.468 39.000 -0.263 0.000 1.112 236 F HN 0.007 nan 8.300 nan 0.000 0.584 237 W N -0.043 121.241 121.300 -0.027 0.000 3.259 237 W HA 0.579 5.239 4.660 -0.000 0.000 0.331 237 W C -1.433 174.845 176.519 -0.402 0.000 1.144 237 W CA -2.056 55.177 57.345 -0.187 0.000 1.227 237 W CB -0.105 29.201 29.460 -0.257 0.000 1.371 237 W HN 0.014 nan 8.180 nan 0.000 0.491 238 Y N -0.316 119.745 120.300 -0.398 0.000 2.852 238 Y HA 0.801 5.351 4.550 -0.000 0.000 0.350 238 Y C -1.487 174.547 175.900 0.224 0.000 1.272 238 Y CA -1.504 56.403 58.100 -0.322 0.000 1.086 238 Y CB 0.733 39.124 38.460 -0.116 0.000 1.408 238 Y HN 0.671 nan 8.280 nan 0.000 0.447 239 S N 0.585 116.569 115.700 0.473 0.000 2.564 239 S HA 0.906 5.376 4.470 -0.000 0.000 0.274 239 S C -1.390 173.383 174.600 0.289 0.000 1.124 239 S CA -0.350 58.068 58.200 0.363 0.000 0.869 239 S CB 1.092 64.621 63.200 0.549 0.000 1.105 239 S HN 1.188 nan 8.310 nan 0.000 0.472 240 I N -0.449 120.203 120.570 0.136 0.000 3.006 240 I HA 0.682 4.852 4.170 -0.000 0.000 0.306 240 I C -1.554 174.511 176.117 -0.086 0.000 1.250 240 I CA -1.084 60.257 61.300 0.069 0.000 0.996 240 I CB 2.245 40.329 38.000 0.139 0.000 1.261 240 I HN 0.408 nan 8.210 nan 0.000 0.442 241 K N 2.490 122.830 120.400 -0.100 0.000 2.270 241 K HA 0.690 5.010 4.320 -0.000 0.000 0.255 241 K C -1.085 175.507 176.600 -0.013 0.000 0.936 241 K CA -0.807 55.403 56.287 -0.128 0.000 0.809 241 K CB 2.610 35.005 32.500 -0.176 0.000 1.131 241 K HN 0.608 nan 8.250 nan 0.000 0.427 242 R N 2.101 122.614 120.500 0.023 0.000 2.510 242 R HA 0.491 4.831 4.340 -0.000 0.000 0.287 242 R C -0.377 175.877 176.300 -0.077 0.000 1.084 242 R CA 0.360 56.452 56.100 -0.013 0.000 0.934 242 R CB 1.249 31.598 30.300 0.082 0.000 1.201 242 R HN 0.834 nan 8.270 nan 0.000 0.431 243 A N 2.288 124.992 122.820 -0.192 0.000 5.382 243 A HA -0.337 3.983 4.320 -0.000 0.000 0.307 243 A C 0.703 178.301 177.584 0.023 0.000 1.937 243 A CA 1.557 53.501 52.037 -0.156 0.000 0.715 243 A CB -2.148 16.653 19.000 -0.331 0.000 1.293 243 A HN 1.323 nan 8.150 nan 0.000 0.374 244 S N 0.323 116.113 115.700 0.149 0.000 2.614 244 S HA 0.611 5.081 4.470 -0.000 0.000 0.230 244 S C 0.367 175.199 174.600 0.387 0.000 0.952 244 S CA 0.994 59.346 58.200 0.254 0.000 0.949 244 S CB -0.516 62.887 63.200 0.338 0.000 0.786 244 S HN 2.250 nan 8.310 nan 0.000 0.478 245 A N 1.152 124.180 122.820 0.347 0.000 2.355 245 A HA 0.694 5.014 4.320 -0.000 0.000 0.324 245 A C -0.895 176.821 177.584 0.219 0.000 1.117 245 A CA -0.728 51.530 52.037 0.368 0.000 0.785 245 A CB 0.775 20.013 19.000 0.397 0.000 1.254 245 A HN 0.658 nan 8.150 nan 0.000 0.453 246 H N 1.550 120.687 119.070 0.112 0.000 2.638 246 H HA 0.615 5.171 4.556 -0.000 0.000 0.317 246 H C -1.090 174.229 175.328 -0.016 0.000 1.006 246 H CA -0.531 55.542 56.048 0.040 0.000 1.222 246 H CB 0.549 30.322 29.762 0.019 0.000 1.419 246 H HN 0.551 nan 8.280 nan 0.000 0.489 247 I N 6.970 127.633 120.570 0.156 0.000 2.354 247 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 247 I C -0.363 175.803 176.117 0.081 0.000 0.989 247 I CA -0.502 60.817 61.300 0.031 0.000 1.188 247 I CB 1.560 39.499 38.000 -0.101 0.000 1.342 247 I HN 0.510 nan 8.210 nan 0.000 0.457 248 I N 6.851 127.430 120.570 0.015 0.000 2.362 248 I HA 0.327 4.496 4.170 -0.000 0.000 0.289 248 I C -0.515 175.585 176.117 -0.028 0.000 0.994 248 I CA -0.788 60.545 61.300 0.056 0.000 1.158 248 I CB 1.777 39.792 38.000 0.026 0.000 1.315 248 I HN 0.203 nan 8.210 nan 0.000 0.451 249 V N 7.629 127.473 119.914 -0.116 0.000 2.394 249 V HA 0.464 4.584 4.120 -0.000 0.000 0.282 249 V C 0.156 176.264 176.094 0.024 0.000 1.031 249 V CA -0.412 61.788 62.300 -0.167 0.000 0.881 249 V CB 1.498 32.974 31.823 -0.578 0.000 0.982 249 V HN 0.506 nan 8.190 nan 0.000 0.451 250 L N 2.968 124.255 121.223 0.106 0.000 2.286 250 L HA 0.675 5.014 4.340 -0.000 0.000 0.265 250 L C 0.092 177.085 176.870 0.205 0.000 1.012 250 L CA -0.527 54.425 54.840 0.187 0.000 0.818 250 L CB 2.193 44.349 42.059 0.163 0.000 1.337 250 L HN 0.594 nan 8.230 nan 0.000 0.438 251 S N -0.806 115.042 115.700 0.246 0.000 2.594 251 S HA 0.238 4.708 4.470 -0.000 0.000 0.322 251 S C 0.643 175.302 174.600 0.097 0.000 1.085 251 S CA -0.609 57.716 58.200 0.209 0.000 1.116 251 S CB 1.174 64.598 63.200 0.373 0.000 0.979 251 S HN 0.607 nan 8.310 nan 0.000 0.465 252 S N 3.738 119.355 115.700 -0.139 0.000 2.419 252 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 252 S C 0.323 174.634 174.600 -0.483 0.000 1.016 252 S CA 1.126 59.063 58.200 -0.438 0.000 0.974 252 S CB -0.302 62.358 63.200 -0.900 0.000 0.786 252 S HN 0.894 nan 8.310 nan 0.000 0.492 253 Y N 1.229 121.659 120.300 0.217 0.000 2.756 253 Y HA 0.468 5.018 4.550 -0.000 0.000 0.300 253 Y C 0.620 176.653 175.900 0.221 0.000 1.113 253 Y CA -0.566 57.646 58.100 0.186 0.000 1.291 253 Y CB 0.211 38.760 38.460 0.147 0.000 1.175 253 Y HN 0.015 nan 8.280 nan 0.000 0.534 254 S N 0.311 116.171 115.700 0.268 0.000 2.638 254 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 254 S C -0.168 174.465 174.600 0.055 0.000 1.096 254 S CA -0.929 57.426 58.200 0.258 0.000 0.953 254 S CB 1.251 64.711 63.200 0.433 0.000 1.107 254 S HN 0.322 nan 8.310 nan 0.000 0.503 255 A N 1.014 123.830 122.820 -0.007 0.000 2.511 255 A HA 0.385 4.704 4.320 -0.000 0.000 0.242 255 A C -0.285 177.220 177.584 -0.133 0.000 1.069 255 A CA 0.348 52.281 52.037 -0.174 0.000 0.763 255 A CB -0.559 18.394 19.000 -0.078 0.000 1.001 255 A HN 1.003 nan 8.150 nan 0.000 0.498 256 Y N 0.621 120.876 120.300 -0.075 0.000 2.809 256 Y HA 0.501 5.051 4.550 -0.000 0.000 0.251 256 Y C 0.675 176.523 175.900 -0.086 0.000 1.136 256 Y CA -0.898 57.175 58.100 -0.046 0.000 1.185 256 Y CB -0.793 37.596 38.460 -0.118 0.000 1.260 256 Y HN 0.664 nan 8.280 nan 0.000 0.576 257 G N 1.430 110.165 108.800 -0.108 0.000 2.606 257 G HA2 0.242 4.202 3.960 -0.000 0.000 0.252 257 G HA3 0.242 4.202 3.960 -0.000 0.000 0.252 257 G C -0.520 174.105 174.900 -0.458 0.000 1.206 257 G CA -0.956 44.016 45.100 -0.213 0.000 0.861 257 G HN 0.457 nan 8.290 nan 0.000 0.561 258 R N -0.226 119.829 120.500 -0.742 0.000 2.522 258 R HA 0.368 4.708 4.340 -0.000 0.000 0.284 258 R C 1.392 177.343 176.300 -0.581 0.000 1.032 258 R CA 1.287 56.610 56.100 -1.295 0.000 1.049 258 R CB -0.064 29.820 30.300 -0.694 0.000 0.956 258 R HN 1.231 nan 8.270 nan 0.000 0.422 259 G N 2.374 110.949 108.800 -0.374 0.000 2.195 259 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.246 259 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.246 259 G C 0.177 175.104 174.900 0.044 0.000 0.984 259 G CA 0.398 45.476 45.100 -0.036 0.000 0.633 259 G HN 0.839 nan 8.290 nan 0.000 0.525 260 T N -1.257 113.320 114.554 0.038 0.000 2.882 260 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 260 T C -0.684 174.117 174.700 0.168 0.000 1.014 260 T CA -0.714 61.435 62.100 0.081 0.000 1.049 260 T CB 2.065 70.949 68.868 0.027 0.000 1.001 260 T HN -0.057 nan 8.240 nan 0.000 0.525 261 P HA -0.181 nan 4.420 nan 0.000 0.215 261 P C 1.789 179.180 177.300 0.152 0.000 1.163 261 P CA 1.286 64.553 63.100 0.279 0.000 0.894 261 P CB 0.042 32.015 31.700 0.456 0.000 0.791 262 Q N -1.787 117.763 119.800 -0.418 0.000 2.050 262 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 262 Q C 2.202 178.168 176.000 -0.058 0.000 0.980 262 Q CA 1.418 56.629 55.803 -0.988 0.000 0.840 262 Q CB -0.712 27.177 28.738 -1.415 0.000 0.898 262 Q HN 0.175 nan 8.270 nan 0.000 0.424 263 Y N 0.970 121.318 120.300 0.079 0.000 2.128 263 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 263 Y C 2.236 178.343 175.900 0.345 0.000 1.154 263 Y CA 2.288 60.602 58.100 0.358 0.000 1.149 263 Y CB -0.476 38.155 38.460 0.286 0.000 0.976 263 Y HN 0.121 nan 8.280 nan 0.000 0.505 264 T N -0.377 114.449 114.554 0.453 0.000 2.777 264 T HA -0.246 4.103 4.350 -0.000 0.000 0.266 264 T C 1.337 176.152 174.700 0.192 0.000 1.040 264 T CA 1.510 63.798 62.100 0.314 0.000 1.141 264 T CB -0.815 68.226 68.868 0.289 0.000 0.868 264 T HN 0.701 nan 8.240 nan 0.000 0.444 265 W N 1.688 123.045 121.300 0.096 0.000 2.355 265 W HA -0.074 4.586 4.660 -0.000 0.000 0.309 265 W C 1.911 178.429 176.519 -0.002 0.000 1.206 265 W CA 0.588 57.994 57.345 0.102 0.000 1.284 265 W CB -0.661 28.955 29.460 0.260 0.000 1.145 265 W HN 0.140 nan 8.180 nan 0.000 0.502 266 L N 1.851 123.090 121.223 0.026 0.000 2.046 266 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 266 L C 2.533 179.117 176.870 -0.477 0.000 1.077 266 L CA 2.436 57.094 54.840 -0.304 0.000 0.747 266 L CB -1.200 40.748 42.059 -0.186 0.000 0.896 266 L HN 0.066 nan 8.230 nan 0.000 0.432 267 K N -0.547 119.589 120.400 -0.440 0.000 2.026 267 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 267 K C 2.081 178.333 176.600 -0.580 0.000 1.048 267 K CA 1.710 57.536 56.287 -0.770 0.000 0.929 267 K CB -0.022 32.071 32.500 -0.678 0.000 0.713 267 K HN 0.354 nan 8.250 nan 0.000 0.439 268 K N 0.085 120.228 120.400 -0.430 0.000 2.103 268 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 268 K C 2.065 178.381 176.600 -0.473 0.000 1.052 268 K CA 1.286 57.354 56.287 -0.365 0.000 0.945 268 K CB -0.022 32.336 32.500 -0.237 0.000 0.722 268 K HN 0.116 nan 8.250 nan 0.000 0.443 269 E N 1.782 121.565 120.200 -0.695 0.000 2.077 269 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 269 E C 1.811 178.026 176.600 -0.642 0.000 0.989 269 E CA 1.071 57.022 56.400 -0.749 0.000 0.800 269 E CB -0.259 28.663 29.700 -1.297 0.000 0.746 269 E HN 0.181 nan 8.360 nan 0.000 0.452 270 L N -0.047 120.729 121.223 -0.744 0.000 2.187 270 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 270 L C 2.557 178.835 176.870 -0.987 0.000 1.100 270 L CA 1.300 55.556 54.840 -0.973 0.000 0.765 270 L CB -0.247 41.051 42.059 -1.269 0.000 0.904 270 L HN 0.093 nan 8.230 nan 0.000 0.437 271 R N -0.257 119.856 120.500 -0.646 0.000 2.193 271 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 271 R C 1.851 178.021 176.300 -0.216 0.000 1.055 271 R CA 0.696 56.602 56.100 -0.323 0.000 0.995 271 R CB 0.028 30.197 30.300 -0.218 0.000 0.893 271 R HN 0.292 nan 8.270 nan 0.000 0.459 272 K N 0.387 120.637 120.400 -0.250 0.000 2.444 272 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 272 K C -0.008 176.534 176.600 -0.097 0.000 1.024 272 K CA 0.067 56.273 56.287 -0.136 0.000 1.077 272 K CB 0.669 33.106 32.500 -0.105 0.000 0.833 272 K HN -0.058 nan 8.250 nan 0.000 0.517 273 V N 2.626 122.409 119.914 -0.218 0.000 2.585 273 V HA -0.034 4.086 4.120 -0.000 0.000 0.296 273 V C 0.132 176.181 176.094 -0.074 0.000 1.035 273 V CA 0.453 62.624 62.300 -0.214 0.000 1.084 273 V CB 0.459 32.030 31.823 -0.420 0.000 0.953 273 V HN 0.135 nan 8.190 nan 0.000 0.483 274 K N 5.276 125.690 120.400 0.023 0.000 2.521 274 K HA 0.402 4.722 4.320 -0.000 0.000 0.248 274 K C 0.655 177.272 176.600 0.027 0.000 0.978 274 K CA -0.706 55.591 56.287 0.017 0.000 0.947 274 K CB 1.185 33.715 32.500 0.049 0.000 1.165 274 K HN 0.336 nan 8.250 nan 0.000 0.445 275 R N 0.426 120.876 120.500 -0.083 0.000 2.293 275 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 275 R C 0.856 177.311 176.300 0.259 0.000 1.091 275 R CA 0.750 56.804 56.100 -0.077 0.000 1.004 275 R CB -0.250 29.609 30.300 -0.735 0.000 0.865 275 R HN 0.404 nan 8.270 nan 0.000 0.469 276 S N 0.408 116.244 115.700 0.228 0.000 2.425 276 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 276 S C 1.754 176.450 174.600 0.160 0.000 1.024 276 S CA 0.622 59.023 58.200 0.335 0.000 0.951 276 S CB 0.274 63.620 63.200 0.242 0.000 0.796 276 S HN 0.420 nan 8.310 nan 0.000 0.498 277 E N 0.999 121.267 120.200 0.113 0.000 2.127 277 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 277 E C -0.001 176.643 176.600 0.074 0.000 0.964 277 E CA 0.880 57.321 56.400 0.069 0.000 0.832 277 E CB 0.426 30.162 29.700 0.059 0.000 0.790 277 E HN 0.462 nan 8.360 nan 0.000 0.465 278 T N -0.600 114.023 114.554 0.115 0.000 3.141 278 T HA 0.316 4.666 4.350 -0.000 0.000 0.377 278 T C -2.073 172.722 174.700 0.158 0.000 1.258 278 T CA -1.777 60.414 62.100 0.152 0.000 1.263 278 T CB 1.499 70.474 68.868 0.178 0.000 1.066 278 T HN -0.086 nan 8.240 nan 0.000 0.546 279 P HA -0.057 nan 4.420 nan 0.000 0.220 279 P C -0.274 176.940 177.300 -0.144 0.000 1.148 279 P CA 0.610 63.733 63.100 0.038 0.000 0.803 279 P CB 0.009 31.636 31.700 -0.122 0.000 0.782 280 W N 0.997 122.441 121.300 0.241 0.000 2.342 280 W HA 0.417 5.076 4.660 -0.000 0.000 0.310 280 W C 0.013 176.612 176.519 0.133 0.000 1.128 280 W CA -0.776 56.709 57.345 0.232 0.000 1.322 280 W CB 0.483 30.138 29.460 0.325 0.000 1.251 280 W HN -0.180 nan 8.180 nan 0.000 0.439 281 L N 6.460 127.808 121.223 0.208 0.000 2.262 281 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 281 L C -0.763 176.085 176.870 -0.036 0.000 1.035 281 L CA -0.743 54.130 54.840 0.055 0.000 0.820 281 L CB -0.043 41.991 42.059 -0.042 0.000 1.204 281 L HN 0.312 nan 8.230 nan 0.000 0.424 282 I N 5.210 125.731 120.570 -0.081 0.000 2.474 282 I HA 0.516 4.686 4.170 -0.000 0.000 0.294 282 I C -0.758 175.223 176.117 -0.226 0.000 1.005 282 I CA -0.963 60.204 61.300 -0.221 0.000 1.113 282 I CB 2.118 39.974 38.000 -0.240 0.000 1.289 282 I HN 0.195 nan 8.210 nan 0.000 0.436 283 V N 6.671 126.393 119.914 -0.320 0.000 2.540 283 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 283 V C -0.200 175.788 176.094 -0.176 0.000 1.035 283 V CA -0.551 61.575 62.300 -0.291 0.000 0.873 283 V CB 2.038 33.532 31.823 -0.548 0.000 0.992 283 V HN 0.456 nan 8.190 nan 0.000 0.428 284 L N 6.085 127.262 121.223 -0.076 0.000 2.342 284 L HA 0.865 5.205 4.340 -0.000 0.000 0.271 284 L C -0.365 176.528 176.870 0.038 0.000 1.008 284 L CA -0.569 54.276 54.840 0.009 0.000 0.818 284 L CB 1.810 43.883 42.059 0.023 0.000 1.296 284 L HN 0.775 nan 8.230 nan 0.000 0.427 285 M N -0.971 118.671 119.600 0.070 0.000 2.562 285 M HA 0.334 4.814 4.480 -0.000 0.000 0.281 285 M C -0.443 175.913 176.300 0.093 0.000 1.195 285 M CA -0.752 54.596 55.300 0.081 0.000 0.888 285 M CB 2.196 34.835 32.600 0.065 0.000 1.731 285 M HN 0.474 nan 8.290 nan 0.000 0.493 286 H N 1.225 120.285 119.070 -0.016 0.000 2.317 286 H HA 0.289 4.845 4.556 -0.000 0.000 0.304 286 H C 0.383 175.689 175.328 -0.037 0.000 1.067 286 H CA 2.332 58.378 56.048 -0.003 0.000 1.352 286 H CB 0.362 30.140 29.762 0.026 0.000 1.398 286 H HN 0.678 nan 8.280 nan 0.000 0.510 287 S N 2.646 118.196 115.700 -0.251 0.000 2.474 287 S HA 0.215 4.685 4.470 -0.000 0.000 0.276 287 S C -2.566 171.959 174.600 -0.125 0.000 1.227 287 S CA -1.691 56.341 58.200 -0.281 0.000 1.050 287 S CB 0.494 63.500 63.200 -0.323 0.000 0.939 287 S HN 0.281 nan 8.310 nan 0.000 0.490 288 P HA 0.105 nan 4.420 nan 0.000 0.276 288 P C 0.702 177.964 177.300 -0.063 0.000 1.235 288 P CA -0.298 62.803 63.100 0.002 0.000 0.772 288 P CB 0.706 32.434 31.700 0.047 0.000 0.871 289 L N 2.128 123.303 121.223 -0.081 0.000 2.156 289 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 289 L C 0.557 177.084 176.870 -0.573 0.000 1.095 289 L CA 1.393 56.050 54.840 -0.306 0.000 0.770 289 L CB -0.511 41.388 42.059 -0.267 0.000 0.914 289 L HN 0.362 nan 8.230 nan 0.000 0.439 290 Y N 0.314 120.405 120.300 -0.348 0.000 2.331 290 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 290 Y C -0.055 175.847 175.900 0.004 0.000 0.960 290 Y CA -0.765 57.164 58.100 -0.286 0.000 1.130 290 Y CB 1.407 39.610 38.460 -0.428 0.000 1.164 290 Y HN -0.030 nan 8.280 nan 0.000 0.458 291 N N 0.905 119.758 118.700 0.255 0.000 2.537 291 N HA 0.114 4.853 4.740 -0.000 0.000 0.281 291 N C -0.840 174.964 175.510 0.491 0.000 1.097 291 N CA -0.173 53.084 53.050 0.345 0.000 0.964 291 N CB 1.324 39.956 38.487 0.242 0.000 1.588 291 N HN 0.552 nan 8.380 nan 0.000 0.511 292 S N 1.943 117.885 115.700 0.402 0.000 2.583 292 S HA 0.229 4.699 4.470 -0.000 0.000 0.239 292 S C -0.426 174.158 174.600 -0.027 0.000 0.966 292 S CA -0.381 57.922 58.200 0.172 0.000 0.973 292 S CB -0.420 62.727 63.200 -0.088 0.000 0.794 292 S HN 0.463 nan 8.310 nan 0.000 0.463 293 Y N 1.623 121.957 120.300 0.057 0.000 2.403 293 Y HA 0.448 4.998 4.550 -0.000 0.000 0.323 293 Y C 1.680 177.577 175.900 -0.005 0.000 1.226 293 Y CA -1.087 57.013 58.100 -0.000 0.000 1.235 293 Y CB 0.573 39.055 38.460 0.037 0.000 1.248 293 Y HN 0.069 nan 8.280 nan 0.000 0.489 294 N N 0.220 118.982 118.700 0.103 0.000 2.142 294 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 294 N C 0.172 175.785 175.510 0.173 0.000 1.023 294 N CA 0.794 53.871 53.050 0.044 0.000 0.852 294 N CB -0.204 38.278 38.487 -0.008 0.000 0.998 294 N HN 0.689 nan 8.380 nan 0.000 0.424 295 H N 0.518 119.595 119.070 0.012 0.000 2.929 295 H HA -0.058 4.498 4.556 -0.000 0.000 0.317 295 H C 0.148 175.415 175.328 -0.102 0.000 1.031 295 H CA 0.054 55.994 56.048 -0.180 0.000 1.466 295 H CB 0.128 29.696 29.762 -0.323 0.000 1.482 295 H HN 0.355 nan 8.280 nan 0.000 0.561 296 H N 2.236 121.309 119.070 0.005 0.000 2.921 296 H HA -0.266 4.289 4.556 -0.000 0.000 0.281 296 H C -0.050 175.341 175.328 0.107 0.000 1.165 296 H CA 0.866 56.891 56.048 -0.039 0.000 1.151 296 H CB -2.188 27.425 29.762 -0.247 0.000 1.311 296 H HN 0.443 nan 8.280 nan 0.000 0.361 297 F N 1.693 121.706 119.950 0.106 0.000 2.607 297 F HA 0.070 4.597 4.527 -0.000 0.000 0.374 297 F C 1.599 177.428 175.800 0.049 0.000 1.104 297 F CA 1.165 59.214 58.000 0.080 0.000 1.296 297 F CB 0.216 39.255 39.000 0.064 0.000 1.085 297 F HN 0.306 nan 8.300 nan 0.000 0.584 298 M N 2.722 121.927 119.600 -0.658 0.000 2.872 298 M HA -0.343 4.137 4.480 -0.000 0.000 0.183 298 M C 1.108 177.241 176.300 -0.279 0.000 0.631 298 M CA 1.332 56.257 55.300 -0.625 0.000 0.672 298 M CB -1.421 30.683 32.600 -0.826 0.000 2.432 298 M HN 0.758 nan 8.290 nan 0.000 0.376 299 E N -0.089 120.041 120.200 -0.116 0.000 2.274 299 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 299 E C 1.980 178.521 176.600 -0.099 0.000 0.996 299 E CA 1.019 57.396 56.400 -0.039 0.000 0.840 299 E CB 0.018 29.769 29.700 0.085 0.000 0.772 299 E HN 0.763 nan 8.360 nan 0.000 0.491 300 G N 0.598 109.301 108.800 -0.160 0.000 2.985 300 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 300 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 300 G C 1.160 175.890 174.900 -0.285 0.000 1.165 300 G CA -0.143 44.828 45.100 -0.215 0.000 0.776 300 G HN 0.045 nan 8.290 nan 0.000 0.541 301 E N 1.613 121.639 120.200 -0.290 0.000 2.033 301 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 301 E C 2.900 179.340 176.600 -0.267 0.000 1.011 301 E CA 1.259 57.475 56.400 -0.306 0.000 0.815 301 E CB -0.725 28.806 29.700 -0.281 0.000 0.755 301 E HN 0.323 nan 8.360 nan 0.000 0.451 302 A N 1.708 124.413 122.820 -0.193 0.000 1.859 302 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 302 A C 2.314 179.708 177.584 -0.316 0.000 1.209 302 A CA 2.555 54.510 52.037 -0.136 0.000 0.639 302 A CB -0.850 18.182 19.000 0.054 0.000 0.835 302 A HN 0.342 nan 8.150 nan 0.000 0.450 303 M N -1.186 118.081 119.600 -0.554 0.000 2.213 303 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 303 M C 2.314 178.230 176.300 -0.639 0.000 1.062 303 M CA 1.943 56.682 55.300 -0.936 0.000 1.105 303 M CB -0.186 31.876 32.600 -0.896 0.000 1.385 303 M HN 0.533 nan 8.290 nan 0.000 0.417 304 R N -0.117 120.120 120.500 -0.437 0.000 2.080 304 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 304 R C 2.089 178.164 176.300 -0.375 0.000 1.137 304 R CA 2.427 58.306 56.100 -0.368 0.000 0.943 304 R CB -0.777 29.289 30.300 -0.391 0.000 0.846 304 R HN 0.609 nan 8.270 nan 0.000 0.431 305 T N -1.030 113.320 114.554 -0.341 0.000 2.849 305 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 305 T C 1.784 176.273 174.700 -0.352 0.000 1.066 305 T CA 1.341 63.276 62.100 -0.273 0.000 1.130 305 T CB -0.077 68.674 68.868 -0.194 0.000 0.864 305 T HN 0.094 nan 8.240 nan 0.000 0.481 306 K N 0.248 120.327 120.400 -0.534 0.000 2.067 306 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 306 K C 1.415 177.401 176.600 -1.024 0.000 1.048 306 K CA 0.876 56.708 56.287 -0.759 0.000 0.954 306 K CB -0.286 31.573 32.500 -1.069 0.000 0.737 306 K HN 0.489 nan 8.250 nan 0.000 0.444 307 F N 0.002 119.429 119.950 -0.872 0.000 2.724 307 F HA 0.308 4.835 4.527 -0.000 0.000 0.306 307 F C 1.812 176.929 175.800 -1.139 0.000 1.100 307 F CA -0.455 56.813 58.000 -1.220 0.000 1.255 307 F CB -0.358 37.958 39.000 -1.141 0.000 1.072 307 F HN 0.120 nan 8.300 nan 0.000 0.589 308 E N 1.453 121.337 120.200 -0.527 0.000 2.070 308 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 308 E C 2.364 178.904 176.600 -0.101 0.000 1.004 308 E CA 1.713 57.970 56.400 -0.238 0.000 0.805 308 E CB -0.094 29.563 29.700 -0.071 0.000 0.744 308 E HN 0.251 nan 8.360 nan 0.000 0.451 309 A N 0.537 123.293 122.820 -0.107 0.000 1.940 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 309 A C 1.802 179.515 177.584 0.215 0.000 1.176 309 A CA 1.547 53.617 52.037 0.055 0.000 0.631 309 A CB -1.058 17.981 19.000 0.065 0.000 0.814 309 A HN 0.543 nan 8.150 nan 0.000 0.446 310 W N -0.908 120.357 121.300 -0.058 0.000 2.381 310 W HA -0.020 4.640 4.660 -0.000 0.000 0.301 310 W C 1.942 178.591 176.519 0.216 0.000 1.205 310 W CA 0.289 57.663 57.345 0.048 0.000 1.285 310 W CB -1.516 27.918 29.460 -0.044 0.000 1.133 310 W HN 0.355 nan 8.180 nan 0.000 0.521 311 F N 0.002 120.136 119.950 0.306 0.000 2.171 311 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 311 F C 2.310 178.191 175.800 0.135 0.000 1.090 311 F CA 0.545 58.651 58.000 0.176 0.000 1.293 311 F CB -1.695 37.375 39.000 0.116 0.000 1.013 311 F HN -0.301 nan 8.300 nan 0.000 0.486 312 V N 0.191 120.292 119.914 0.311 0.000 2.307 312 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 312 V C 2.503 178.659 176.094 0.103 0.000 1.045 312 V CA 1.987 64.393 62.300 0.177 0.000 1.024 312 V CB -0.684 31.223 31.823 0.140 0.000 0.651 312 V HN 0.253 nan 8.190 nan 0.000 0.449 313 K N -0.397 120.053 120.400 0.084 0.000 2.032 313 K HA -0.219 4.100 4.320 -0.000 0.000 0.209 313 K C 1.830 178.294 176.600 -0.227 0.000 1.048 313 K CA 2.075 58.305 56.287 -0.094 0.000 0.927 313 K CB -0.271 32.135 32.500 -0.157 0.000 0.712 313 K HN 0.513 nan 8.250 nan 0.000 0.441 314 Y N 1.210 121.539 120.300 0.049 0.000 2.462 314 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 314 Y C -0.287 175.617 175.900 0.007 0.000 1.195 314 Y CA 0.159 58.260 58.100 0.001 0.000 1.276 314 Y CB 0.069 38.514 38.460 -0.025 0.000 1.082 314 Y HN 0.014 nan 8.280 nan 0.000 0.514 315 K N 0.314 120.780 120.400 0.109 0.000 3.490 315 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 315 K C -0.132 176.508 176.600 0.067 0.000 0.916 315 K CA 0.487 56.821 56.287 0.078 0.000 0.718 315 K CB -1.779 30.752 32.500 0.052 0.000 1.477 315 K HN 0.249 nan 8.250 nan 0.000 0.452 316 V N -1.873 118.072 119.914 0.053 0.000 2.740 316 V HA 0.004 4.124 4.120 -0.000 0.000 0.303 316 V C 1.418 177.484 176.094 -0.047 0.000 1.054 316 V CA -0.054 62.217 62.300 -0.050 0.000 1.106 316 V CB 1.240 32.932 31.823 -0.218 0.000 0.957 316 V HN 0.263 nan 8.190 nan 0.000 0.486 317 D N 2.244 122.641 120.400 -0.004 0.000 2.103 317 D HA 0.063 4.703 4.640 -0.000 0.000 0.199 317 D C 0.518 176.832 176.300 0.025 0.000 0.978 317 D CA 1.673 55.755 54.000 0.135 0.000 0.829 317 D CB 0.437 41.457 40.800 0.366 0.000 0.981 317 D HN 0.580 nan 8.370 nan 0.000 0.464 318 V N 0.058 119.799 119.914 -0.287 0.000 3.087 318 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 318 V C -0.501 175.127 176.094 -0.776 0.000 1.187 318 V CA -0.982 60.959 62.300 -0.598 0.000 0.999 318 V CB 2.931 34.084 31.823 -1.117 0.000 1.049 318 V HN -0.272 nan 8.190 nan 0.000 0.431 319 V N 2.807 122.209 119.914 -0.853 0.000 2.443 319 V HA 0.566 4.686 4.120 -0.000 0.000 0.293 319 V C -1.206 174.555 176.094 -0.556 0.000 1.021 319 V CA -0.266 61.641 62.300 -0.656 0.000 0.848 319 V CB 1.490 32.984 31.823 -0.549 0.000 0.998 319 V HN 0.673 nan 8.190 nan 0.000 0.424 320 F N 3.263 123.087 119.950 -0.211 0.000 2.421 320 F HA 0.863 5.390 4.527 -0.000 0.000 0.337 320 F C 0.543 176.301 175.800 -0.069 0.000 1.105 320 F CA -0.329 57.585 58.000 -0.144 0.000 1.049 320 F CB 1.897 40.794 39.000 -0.173 0.000 1.139 320 F HN 0.589 nan 8.300 nan 0.000 0.479 321 A N 1.292 124.211 122.820 0.165 0.000 2.569 321 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 321 A C -0.297 177.317 177.584 0.050 0.000 1.136 321 A CA -0.045 52.038 52.037 0.076 0.000 0.710 321 A CB 1.257 20.284 19.000 0.045 0.000 1.303 321 A HN 0.856 nan 8.150 nan 0.000 0.413 322 G N -1.823 106.947 108.800 -0.051 0.000 3.244 322 G HA2 0.457 4.417 3.960 -0.000 0.000 0.197 322 G HA3 0.457 4.417 3.960 -0.000 0.000 0.197 322 G C 0.552 175.391 174.900 -0.103 0.000 1.531 322 G CA 1.372 46.456 45.100 -0.026 0.000 0.747 322 G HN 1.753 nan 8.290 nan 0.000 0.763 323 H N -1.662 117.186 119.070 -0.371 0.000 4.988 323 H HA -0.222 4.334 4.556 -0.000 0.000 0.062 323 H C 0.647 175.940 175.328 -0.059 0.000 0.573 323 H CA 1.618 57.480 56.048 -0.310 0.000 0.989 323 H CB -1.295 28.117 29.762 -0.584 0.000 0.461 323 H HN 0.354 nan 8.280 nan 0.000 0.781 324 V N 2.478 122.346 119.914 -0.077 0.000 2.488 324 V HA 0.098 4.218 4.120 -0.000 0.000 0.277 324 V C 0.733 176.782 176.094 -0.076 0.000 1.046 324 V CA 0.556 62.753 62.300 -0.172 0.000 0.986 324 V CB 0.790 32.491 31.823 -0.203 0.000 0.989 324 V HN 0.509 nan 8.190 nan 0.000 0.475 325 H N 4.072 123.133 119.070 -0.013 0.000 3.268 325 H HA 0.534 5.090 4.556 -0.000 0.000 0.213 325 H C 0.502 175.750 175.328 -0.133 0.000 1.858 325 H CA 0.236 56.281 56.048 -0.006 0.000 1.386 325 H CB 0.184 29.964 29.762 0.030 0.000 1.734 325 H HN 0.817 nan 8.280 nan 0.000 0.612 326 A N 0.809 123.580 122.820 -0.081 0.000 2.806 326 A HA 0.460 4.780 4.320 -0.000 0.000 0.310 326 A C -2.182 175.392 177.584 -0.018 0.000 1.169 326 A CA -0.733 51.215 52.037 -0.149 0.000 0.621 326 A CB 1.133 19.768 19.000 -0.608 0.000 1.412 326 A HN 0.289 nan 8.150 nan 0.000 0.576 327 Y N 0.408 120.615 120.300 -0.154 0.000 2.442 327 Y HA 0.710 5.260 4.550 -0.000 0.000 0.344 327 Y C -0.633 175.234 175.900 -0.055 0.000 0.976 327 Y CA -0.367 57.594 58.100 -0.232 0.000 1.040 327 Y CB 1.851 39.831 38.460 -0.799 0.000 1.228 327 Y HN 0.944 nan 8.280 nan 0.000 0.451 328 E N 4.918 124.654 120.200 -0.774 0.000 2.363 328 E HA 0.446 4.796 4.350 -0.000 0.000 0.281 328 E C -1.996 174.280 176.600 -0.539 0.000 0.953 328 E CA -0.904 55.213 56.400 -0.471 0.000 0.778 328 E CB 1.632 31.358 29.700 0.044 0.000 1.220 328 E HN 0.764 nan 8.360 nan 0.000 0.431 329 R N 2.444 122.760 120.500 -0.308 0.000 2.502 329 R HA 0.369 4.709 4.340 -0.000 0.000 0.300 329 R C -0.791 175.506 176.300 -0.005 0.000 0.984 329 R CA -0.350 55.667 56.100 -0.139 0.000 0.882 329 R CB 1.558 31.820 30.300 -0.062 0.000 1.180 329 R HN 0.704 nan 8.270 nan 0.000 0.444 330 S N 2.189 117.908 115.700 0.032 0.000 2.686 330 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 330 S C 0.047 174.655 174.600 0.013 0.000 1.194 330 S CA -0.767 57.471 58.200 0.064 0.000 0.990 330 S CB 1.492 64.739 63.200 0.078 0.000 1.029 330 S HN 0.607 nan 8.310 nan 0.000 0.560 331 E N -0.142 120.064 120.200 0.009 0.000 2.292 331 E HA 0.305 4.655 4.350 -0.000 0.000 0.258 331 E C -0.433 176.140 176.600 -0.044 0.000 1.115 331 E CA -0.765 55.623 56.400 -0.019 0.000 0.929 331 E CB 0.610 30.311 29.700 0.002 0.000 1.161 331 E HN 0.474 nan 8.360 nan 0.000 0.453 332 R N 1.247 121.717 120.500 -0.049 0.000 2.309 332 R HA 0.149 4.489 4.340 -0.000 0.000 0.331 332 R C -0.349 175.933 176.300 -0.030 0.000 1.116 332 R CA -0.157 55.919 56.100 -0.041 0.000 0.970 332 R CB -0.166 30.112 30.300 -0.037 0.000 1.024 332 R HN 0.249 nan 8.270 nan 0.000 0.472 333 V N -0.856 119.025 119.914 -0.056 0.000 3.160 333 V HA 0.820 4.939 4.120 -0.000 0.000 0.310 333 V C -0.486 175.596 176.094 -0.020 0.000 1.181 333 V CA -0.908 61.355 62.300 -0.061 0.000 1.047 333 V CB 2.311 34.062 31.823 -0.121 0.000 1.068 333 V HN 0.694 nan 8.190 nan 0.000 0.441 334 S N 0.592 116.316 115.700 0.041 0.000 2.618 334 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 334 S C -0.878 173.785 174.600 0.106 0.000 1.138 334 S CA -0.346 57.924 58.200 0.117 0.000 0.844 334 S CB 1.960 65.222 63.200 0.103 0.000 1.127 334 S HN 1.428 nan 8.310 nan 0.000 0.474 335 N N 0.626 119.386 118.700 0.100 0.000 2.651 335 N HA 0.266 5.006 4.740 -0.000 0.000 0.277 335 N C -0.067 175.454 175.510 0.020 0.000 1.787 335 N CA -0.402 52.671 53.050 0.038 0.000 0.818 335 N CB -0.049 38.427 38.487 -0.017 0.000 1.316 335 N HN 0.782 nan 8.380 nan 0.000 0.503 336 I N -2.950 117.646 120.570 0.043 0.000 3.976 336 I HA 0.518 4.688 4.170 -0.000 0.000 0.337 336 I C 0.903 177.051 176.117 0.051 0.000 1.359 336 I CA -0.202 61.120 61.300 0.038 0.000 1.098 336 I CB 0.652 38.676 38.000 0.040 0.000 1.027 336 I HN 0.111 nan 8.210 nan 0.000 0.394 337 A N 0.142 123.003 122.820 0.067 0.000 2.387 337 A HA 0.199 4.519 4.320 -0.000 0.000 0.234 337 A C 0.396 178.039 177.584 0.098 0.000 1.253 337 A CA -0.305 51.771 52.037 0.064 0.000 0.894 337 A CB -0.362 18.669 19.000 0.051 0.000 0.963 337 A HN 0.487 nan 8.150 nan 0.000 0.508 338 Y N 1.401 121.685 120.300 -0.027 0.000 2.411 338 Y HA 0.336 4.886 4.550 -0.000 0.000 0.333 338 Y C 0.601 176.482 175.900 -0.031 0.000 1.186 338 Y CA 0.132 58.213 58.100 -0.032 0.000 1.381 338 Y CB 0.618 39.050 38.460 -0.047 0.000 1.273 338 Y HN 0.125 nan 8.280 nan 0.000 0.546 339 K N 7.446 127.467 120.400 -0.632 0.000 2.860 339 K HA 0.209 4.529 4.320 -0.000 0.000 0.204 339 K C -0.099 176.099 176.600 -0.670 0.000 1.127 339 K CA 0.040 56.012 56.287 -0.526 0.000 1.050 339 K CB 0.542 32.900 32.500 -0.236 0.000 0.745 339 K HN 0.693 nan 8.250 nan 0.000 0.459 340 I N -0.910 118.840 120.570 -1.366 0.000 4.431 340 I HA -0.400 3.770 4.170 -0.000 0.000 0.062 340 I C 1.509 177.448 176.117 -0.296 0.000 0.596 340 I CA 2.776 63.638 61.300 -0.731 0.000 1.045 340 I CB -2.173 35.638 38.000 -0.314 0.000 0.935 340 I HN 0.411 nan 8.210 nan 0.000 0.166 341 T N -1.497 112.923 114.554 -0.224 0.000 3.040 341 T HA 0.182 4.531 4.350 -0.000 0.000 0.266 341 T C 0.896 175.569 174.700 -0.046 0.000 1.005 341 T CA 0.472 62.525 62.100 -0.078 0.000 0.906 341 T CB -0.236 68.594 68.868 -0.062 0.000 1.082 341 T HN 0.476 nan 8.240 nan 0.000 0.531 342 N N 1.858 120.515 118.700 -0.072 0.000 2.461 342 N HA 0.189 4.929 4.740 -0.000 0.000 0.188 342 N C 1.744 177.278 175.510 0.041 0.000 1.134 342 N CA 0.715 53.753 53.050 -0.020 0.000 0.878 342 N CB -0.716 37.749 38.487 -0.037 0.000 0.972 342 N HN 0.577 nan 8.380 nan 0.000 0.456 343 G N 0.147 109.007 108.800 0.099 0.000 2.189 343 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 343 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 343 G C -0.133 174.846 174.900 0.132 0.000 0.975 343 G CA 0.457 45.632 45.100 0.124 0.000 0.644 343 G HN 0.407 nan 8.290 nan 0.000 0.537 344 L N 1.316 122.636 121.223 0.162 0.000 2.399 344 L HA 0.339 4.679 4.340 -0.000 0.000 0.257 344 L C 1.529 178.498 176.870 0.166 0.000 1.236 344 L CA -0.054 54.864 54.840 0.131 0.000 1.144 344 L CB 0.017 42.136 42.059 0.100 0.000 1.379 344 L HN 0.524 nan 8.230 nan 0.000 0.414 345 C N -2.340 116.997 119.300 0.061 0.000 3.115 345 C HA 0.348 4.808 4.460 -0.000 0.000 0.277 345 C C 0.794 175.740 174.990 -0.074 0.000 1.460 345 C CA -0.519 58.443 59.018 -0.093 0.000 1.789 345 C CB -0.779 26.787 27.740 -0.290 0.000 2.674 345 C HN 0.513 nan 8.230 nan 0.000 0.582 346 T N 3.549 118.099 114.554 -0.006 0.000 2.794 346 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 346 T C -2.717 172.005 174.700 0.036 0.000 0.987 346 T CA -0.409 61.703 62.100 0.019 0.000 0.993 346 T CB 1.426 70.317 68.868 0.037 0.000 0.939 346 T HN 0.119 nan 8.240 nan 0.000 0.449 347 P HA 0.299 nan 4.420 nan 0.000 0.268 347 P C -0.904 176.440 177.300 0.074 0.000 1.204 347 P CA -0.304 62.840 63.100 0.073 0.000 0.768 347 P CB 0.625 32.384 31.700 0.098 0.000 0.842 348 V N 3.515 123.462 119.914 0.055 0.000 2.960 348 V HA 0.350 4.470 4.120 -0.000 0.000 0.315 348 V C -0.440 175.674 176.094 0.033 0.000 1.087 348 V CA -1.128 61.199 62.300 0.045 0.000 0.982 348 V CB 2.007 33.852 31.823 0.037 0.000 1.039 348 V HN 0.377 nan 8.190 nan 0.000 0.437 349 K N 3.177 123.593 120.400 0.027 0.000 2.412 349 K HA 0.251 4.571 4.320 -0.000 0.000 0.281 349 K C -0.954 175.655 176.600 0.016 0.000 1.027 349 K CA 0.199 56.496 56.287 0.017 0.000 0.989 349 K CB 0.296 32.805 32.500 0.014 0.000 0.935 349 K HN 0.584 nan 8.250 nan 0.000 0.475 350 D N 2.709 123.117 120.400 0.013 0.000 2.386 350 D HA 0.035 4.674 4.640 -0.000 0.000 0.247 350 D C 0.317 176.626 176.300 0.014 0.000 1.336 350 D CA -0.296 53.715 54.000 0.018 0.000 0.976 350 D CB 1.045 41.865 40.800 0.034 0.000 1.257 350 D HN 0.310 nan 8.370 nan 0.000 0.570 351 Q N 0.881 120.686 119.800 0.008 0.000 2.561 351 Q HA -0.063 4.277 4.340 -0.000 0.000 0.217 351 Q C 1.182 177.190 176.000 0.013 0.000 0.980 351 Q CA 0.496 56.303 55.803 0.007 0.000 0.927 351 Q CB 0.235 28.974 28.738 0.002 0.000 0.980 351 Q HN 0.325 nan 8.270 nan 0.000 0.525 352 S N -0.932 114.777 115.700 0.016 0.000 2.535 352 S HA 0.275 4.745 4.470 -0.000 0.000 0.214 352 S C 0.545 175.170 174.600 0.041 0.000 0.980 352 S CA 0.075 58.288 58.200 0.021 0.000 0.907 352 S CB 0.267 63.475 63.200 0.013 0.000 0.790 352 S HN 0.320 nan 8.310 nan 0.000 0.510 353 A N 2.850 125.696 122.820 0.043 0.000 2.279 353 A HA 0.726 5.046 4.320 -0.000 0.000 0.303 353 A C -2.525 175.057 177.584 -0.004 0.000 1.108 353 A CA -1.734 50.337 52.037 0.057 0.000 0.830 353 A CB 0.394 19.448 19.000 0.091 0.000 1.106 353 A HN 0.376 nan 8.150 nan 0.000 0.493 354 P HA 0.344 nan 4.420 nan 0.000 0.278 354 P C -0.627 176.492 177.300 -0.301 0.000 1.266 354 P CA -0.314 62.658 63.100 -0.213 0.000 0.807 354 P CB 0.918 32.376 31.700 -0.402 0.000 1.094 355 V N 1.444 121.232 119.914 -0.209 0.000 2.607 355 V HA 0.144 4.264 4.120 -0.000 0.000 0.289 355 V C -0.246 175.646 176.094 -0.337 0.000 1.053 355 V CA -0.015 62.190 62.300 -0.158 0.000 0.996 355 V CB -0.190 31.607 31.823 -0.044 0.000 0.995 355 V HN 0.376 nan 8.190 nan 0.000 0.476 356 Y N 4.606 124.824 120.300 -0.138 0.000 2.331 356 Y HA 0.633 5.183 4.550 -0.000 0.000 0.338 356 Y C 0.159 175.986 175.900 -0.122 0.000 0.976 356 Y CA -0.475 57.549 58.100 -0.125 0.000 1.137 356 Y CB 1.361 39.816 38.460 -0.008 0.000 1.172 356 Y HN 0.396 nan 8.280 nan 0.000 0.478 357 I N 3.150 123.688 120.570 -0.054 0.000 2.465 357 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 357 I C -0.469 175.696 176.117 0.080 0.000 1.014 357 I CA -0.789 60.490 61.300 -0.035 0.000 1.093 357 I CB 2.222 40.157 38.000 -0.108 0.000 1.267 357 I HN 0.585 nan 8.210 nan 0.000 0.431 358 T N 5.387 119.961 114.554 0.033 0.000 2.758 358 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 358 T C -0.114 174.659 174.700 0.122 0.000 0.981 358 T CA -0.585 61.555 62.100 0.066 0.000 0.965 358 T CB 0.937 69.813 68.868 0.014 0.000 0.927 358 T HN 0.437 nan 8.240 nan 0.000 0.448 359 I N 0.922 121.607 120.570 0.192 0.000 2.944 359 I HA 0.426 4.596 4.170 -0.000 0.000 0.334 359 I C 0.624 176.866 176.117 0.209 0.000 1.420 359 I CA -0.789 60.676 61.300 0.276 0.000 0.856 359 I CB 0.004 38.199 38.000 0.325 0.000 2.091 359 I HN 0.852 nan 8.210 nan 0.000 0.571 360 G N 2.152 111.061 108.800 0.181 0.000 3.678 360 G HA2 0.105 4.065 3.960 -0.000 0.000 0.287 360 G HA3 0.105 4.065 3.960 -0.000 0.000 0.287 360 G C 0.323 175.400 174.900 0.295 0.000 1.280 360 G CA -0.076 45.161 45.100 0.229 0.000 1.118 360 G HN 0.598 nan 8.290 nan 0.000 0.563 361 D N -0.569 120.008 120.400 0.295 0.000 2.463 361 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 361 D C 1.687 178.251 176.300 0.440 0.000 1.174 361 D CA 0.074 54.272 54.000 0.330 0.000 0.829 361 D CB 0.430 41.426 40.800 0.327 0.000 0.993 361 D HN 0.108 nan 8.370 nan 0.000 0.497 362 A N 0.340 123.377 122.820 0.362 0.000 2.121 362 A HA 0.364 4.684 4.320 -0.000 0.000 0.218 362 A C 1.916 179.662 177.584 0.270 0.000 1.154 362 A CA 1.412 53.648 52.037 0.333 0.000 0.679 362 A CB -0.299 18.896 19.000 0.324 0.000 0.795 362 A HN 0.576 nan 8.150 nan 0.000 0.458 363 G N -0.993 107.968 108.800 0.268 0.000 3.134 363 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.195 363 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.195 363 G C 0.454 175.250 174.900 -0.175 0.000 1.054 363 G CA 0.372 45.443 45.100 -0.048 0.000 0.828 363 G HN 1.389 nan 8.290 nan 0.000 0.462 364 N N 0.072 118.631 118.700 -0.234 0.000 1.129 364 N HA -0.387 4.353 4.740 -0.000 0.000 0.117 364 N C 0.999 176.141 175.510 -0.613 0.000 0.722 364 N CA 2.944 55.537 53.050 -0.762 0.000 0.850 364 N CB -1.448 36.420 38.487 -1.032 0.000 1.124 364 N HN 1.477 nan 8.380 nan 0.000 0.607 365 Y N -1.404 118.535 120.300 -0.602 0.000 2.583 365 Y HA 0.609 5.159 4.550 -0.000 0.000 0.294 365 Y C 1.597 177.402 175.900 -0.158 0.000 1.170 365 Y CA -0.535 57.372 58.100 -0.321 0.000 1.265 365 Y CB -0.234 38.074 38.460 -0.254 0.000 1.119 365 Y HN 1.144 nan 8.280 nan 0.000 0.522 366 G N -0.315 108.294 108.800 -0.318 0.000 2.148 366 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.203 366 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.203 366 G C -0.530 174.378 174.900 0.014 0.000 0.993 366 G CA -0.091 44.915 45.100 -0.157 0.000 0.661 366 G HN 0.320 nan 8.290 nan 0.000 0.518 367 V N 1.786 121.593 119.914 -0.179 0.000 2.581 367 V HA 0.769 4.889 4.120 -0.000 0.000 0.303 367 V C 0.219 176.306 176.094 -0.011 0.000 1.041 367 V CA -1.104 61.156 62.300 -0.067 0.000 0.907 367 V CB 2.116 33.817 31.823 -0.204 0.000 0.994 367 V HN 0.260 nan 8.190 nan 0.000 0.442 368 I N 2.129 122.666 120.570 -0.054 0.000 2.603 368 I HA 0.485 4.655 4.170 -0.000 0.000 0.300 368 I C -0.771 175.320 176.117 -0.044 0.000 1.017 368 I CA -0.438 60.741 61.300 -0.203 0.000 1.098 368 I CB 2.275 39.970 38.000 -0.508 0.000 1.279 368 I HN 0.630 nan 8.210 nan 0.000 0.437 369 D N 5.087 125.488 120.400 0.002 0.000 2.396 369 D HA 0.190 4.830 4.640 -0.000 0.000 0.225 369 D C 0.822 177.200 176.300 0.130 0.000 1.121 369 D CA 0.077 54.104 54.000 0.044 0.000 0.853 369 D CB 1.298 42.120 40.800 0.036 0.000 1.043 369 D HN 0.532 nan 8.370 nan 0.000 0.500 370 S N 1.269 117.024 115.700 0.093 0.000 2.502 370 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 370 S C 0.674 175.311 174.600 0.061 0.000 1.009 370 S CA -0.404 57.856 58.200 0.100 0.000 0.908 370 S CB -0.010 63.210 63.200 0.034 0.000 0.801 370 S HN 0.298 nan 8.310 nan 0.000 0.505 371 N N 2.175 120.904 118.700 0.049 0.000 2.416 371 N HA 0.330 5.070 4.740 -0.000 0.000 0.265 371 N C -0.665 174.825 175.510 -0.033 0.000 1.195 371 N CA 0.305 53.349 53.050 -0.010 0.000 0.943 371 N CB 0.262 38.737 38.487 -0.019 0.000 1.115 371 N HN 0.396 nan 8.380 nan 0.000 0.481 372 M N 2.131 121.634 119.600 -0.162 0.000 2.598 372 M HA 0.465 4.944 4.480 -0.000 0.000 0.317 372 M C -0.344 175.788 176.300 -0.280 0.000 1.179 372 M CA -1.140 53.966 55.300 -0.324 0.000 0.936 372 M CB 1.929 34.222 32.600 -0.511 0.000 1.713 372 M HN 0.152 nan 8.290 nan 0.000 0.460 373 I N 2.209 122.578 120.570 -0.333 0.000 2.618 373 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 373 I C -0.029 175.926 176.117 -0.270 0.000 1.146 373 I CA 0.507 61.605 61.300 -0.337 0.000 1.425 373 I CB 0.234 37.960 38.000 -0.456 0.000 1.383 373 I HN 0.683 nan 8.210 nan 0.000 0.562 374 Q N 7.416 127.089 119.800 -0.212 0.000 2.353 374 Q HA 0.581 4.920 4.340 -0.000 0.000 0.268 374 Q C -2.184 173.732 176.000 -0.140 0.000 1.045 374 Q CA -1.266 54.434 55.803 -0.172 0.000 0.811 374 Q CB 1.728 30.382 28.738 -0.141 0.000 1.305 374 Q HN 0.467 nan 8.270 nan 0.000 0.447 375 P HA 0.142 nan 4.420 nan 0.000 0.276 375 P C -1.087 176.106 177.300 -0.179 0.000 1.261 375 P CA -0.679 62.338 63.100 -0.138 0.000 0.800 375 P CB 0.666 32.302 31.700 -0.107 0.000 1.066 376 Q N 1.810 121.492 119.800 -0.197 0.000 2.269 376 Q HA 0.067 4.407 4.340 -0.000 0.000 0.300 376 Q C -1.742 174.104 176.000 -0.256 0.000 1.070 376 Q CA -1.108 54.546 55.803 -0.247 0.000 0.957 376 Q CB 0.084 28.681 28.738 -0.234 0.000 1.131 376 Q HN 0.261 nan 8.270 nan 0.000 0.377 377 P HA -0.055 nan 4.420 nan 0.000 0.272 377 P C -0.186 176.893 177.300 -0.367 0.000 1.230 377 P CA 0.046 62.898 63.100 -0.413 0.000 0.788 377 P CB 0.837 32.080 31.700 -0.761 0.000 0.949 378 E N 1.121 121.206 120.200 -0.192 0.000 2.153 378 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 378 E C 1.536 178.110 176.600 -0.045 0.000 0.988 378 E CA 1.106 57.455 56.400 -0.084 0.000 0.811 378 E CB -0.336 29.363 29.700 -0.003 0.000 0.746 378 E HN 0.598 nan 8.360 nan 0.000 0.466 379 Y N -0.489 119.809 120.300 -0.004 0.000 2.571 379 Y HA 0.155 4.705 4.550 -0.000 0.000 0.294 379 Y C 0.995 176.873 175.900 -0.036 0.000 1.141 379 Y CA 0.355 58.439 58.100 -0.027 0.000 1.308 379 Y CB -0.355 38.103 38.460 -0.003 0.000 1.002 379 Y HN -0.200 nan 8.280 nan 0.000 0.551 380 S N 0.620 116.174 115.700 -0.244 0.000 2.411 380 S HA 0.631 5.101 4.470 -0.000 0.000 0.294 380 S C 1.053 175.608 174.600 -0.076 0.000 1.115 380 S CA -0.108 58.003 58.200 -0.148 0.000 1.071 380 S CB 0.785 63.796 63.200 -0.315 0.000 0.967 380 S HN 0.587 nan 8.310 nan 0.000 0.488 381 A N 5.047 127.871 122.820 0.005 0.000 1.878 381 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 381 A C 0.272 177.930 177.584 0.123 0.000 1.192 381 A CA 0.551 52.618 52.037 0.051 0.000 0.619 381 A CB -0.065 18.975 19.000 0.067 0.000 0.837 381 A HN 0.783 nan 8.150 nan 0.000 0.446 382 F N -0.772 119.143 119.950 -0.059 0.000 2.608 382 F HA 0.615 5.142 4.527 -0.000 0.000 0.309 382 F C -1.006 174.718 175.800 -0.128 0.000 1.103 382 F CA -1.101 56.874 58.000 -0.042 0.000 0.954 382 F CB 1.533 40.563 39.000 0.050 0.000 1.267 382 F HN 0.327 nan 8.300 nan 0.000 0.444 383 R N 3.294 123.600 120.500 -0.322 0.000 2.629 383 R HA 0.706 5.046 4.340 -0.000 0.000 0.266 383 R C -1.989 174.200 176.300 -0.185 0.000 1.051 383 R CA -1.053 54.961 56.100 -0.143 0.000 0.895 383 R CB 2.215 32.401 30.300 -0.189 0.000 1.246 383 R HN 0.670 nan 8.270 nan 0.000 0.459 384 E N 1.525 121.798 120.200 0.122 0.000 2.381 384 E HA 0.434 4.784 4.350 -0.000 0.000 0.286 384 E C -1.532 175.254 176.600 0.310 0.000 0.960 384 E CA -0.816 55.699 56.400 0.191 0.000 0.793 384 E CB 2.152 32.063 29.700 0.352 0.000 1.225 384 E HN 0.803 nan 8.360 nan 0.000 0.420 385 A N 2.867 125.841 122.820 0.257 0.000 3.056 385 A HA 0.477 4.797 4.320 -0.000 0.000 0.274 385 A C -0.642 177.019 177.584 0.128 0.000 1.661 385 A CA -0.045 52.110 52.037 0.196 0.000 1.363 385 A CB -0.116 18.975 19.000 0.153 0.000 1.139 385 A HN 0.293 nan 8.150 nan 0.000 0.598 386 S N -0.074 115.776 115.700 0.250 0.000 2.570 386 S HA 0.720 5.190 4.470 -0.000 0.000 0.286 386 S C -0.663 174.061 174.600 0.207 0.000 1.099 386 S CA -0.449 57.880 58.200 0.216 0.000 0.913 386 S CB 0.816 64.250 63.200 0.390 0.000 1.085 386 S HN 0.410 nan 8.310 nan 0.000 0.480 387 F N 1.624 121.704 119.950 0.217 0.000 2.418 387 F HA 0.667 5.194 4.527 -0.000 0.000 0.341 387 F C 1.316 177.202 175.800 0.144 0.000 1.120 387 F CA 0.722 58.825 58.000 0.172 0.000 1.232 387 F CB 0.887 39.930 39.000 0.072 0.000 1.175 387 F HN 0.792 nan 8.300 nan 0.000 0.569 388 G N 0.782 109.819 108.800 0.394 0.000 2.335 388 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 388 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 388 G C -2.006 173.100 174.900 0.343 0.000 1.261 388 G CA -0.550 44.670 45.100 0.201 0.000 0.871 388 G HN 1.010 nan 8.290 nan 0.000 0.491 389 H N -2.444 116.705 119.070 0.131 0.000 2.948 389 H HA 0.801 5.357 4.556 -0.000 0.000 0.315 389 H C -0.042 175.386 175.328 0.167 0.000 1.360 389 H CA -0.376 55.774 56.048 0.170 0.000 1.125 389 H CB 1.342 31.157 29.762 0.088 0.000 1.844 389 H HN 1.311 nan 8.280 nan 0.000 0.529 390 G N 0.285 109.135 108.800 0.083 0.000 2.685 390 G HA2 0.607 4.567 3.960 -0.000 0.000 0.298 390 G HA3 0.607 4.567 3.960 -0.000 0.000 0.298 390 G C -1.317 173.551 174.900 -0.053 0.000 1.277 390 G CA -1.126 43.938 45.100 -0.059 0.000 0.986 390 G HN 0.494 nan 8.290 nan 0.000 0.487 391 M N 0.576 120.012 119.600 -0.273 0.000 2.271 391 M HA 0.324 4.804 4.480 -0.000 0.000 0.285 391 M C -2.056 174.243 176.300 -0.001 0.000 1.059 391 M CA -0.547 54.703 55.300 -0.085 0.000 0.940 391 M CB 2.253 34.770 32.600 -0.138 0.000 1.636 391 M HN 0.479 nan 8.290 nan 0.000 0.460 392 F N 3.398 123.397 119.950 0.083 0.000 2.311 392 F HA 0.349 4.876 4.527 -0.000 0.000 0.371 392 F C -0.178 175.651 175.800 0.048 0.000 1.083 392 F CA -0.679 57.421 58.000 0.167 0.000 1.113 392 F CB 0.352 39.492 39.000 0.233 0.000 1.349 392 F HN 0.407 nan 8.300 nan 0.000 0.470 393 D N 6.452 126.637 120.400 -0.358 0.000 2.428 393 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 393 D C -0.134 175.930 176.300 -0.394 0.000 1.123 393 D CA -0.079 53.742 54.000 -0.299 0.000 0.869 393 D CB 0.486 41.137 40.800 -0.249 0.000 1.032 393 D HN 0.414 nan 8.370 nan 0.000 0.506 394 I N 4.713 125.089 120.570 -0.323 0.000 2.379 394 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 394 I C 1.633 177.721 176.117 -0.048 0.000 1.063 394 I CA -0.321 60.780 61.300 -0.331 0.000 1.351 394 I CB 1.001 38.839 38.000 -0.270 0.000 1.410 394 I HN 0.134 nan 8.210 nan 0.000 0.505 395 K N 4.700 125.148 120.400 0.081 0.000 2.128 395 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 395 K C 0.131 176.844 176.600 0.187 0.000 1.050 395 K CA 0.853 57.241 56.287 0.169 0.000 0.966 395 K CB -0.178 32.487 32.500 0.275 0.000 0.759 395 K HN 0.813 nan 8.250 nan 0.000 0.454 396 N N -1.671 117.211 118.700 0.303 0.000 3.387 396 N HA 0.038 4.778 4.740 -0.000 0.000 0.294 396 N C 0.321 176.119 175.510 0.480 0.000 1.519 396 N CA -0.694 52.528 53.050 0.287 0.000 0.875 396 N CB 0.390 38.973 38.487 0.161 0.000 1.657 396 N HN -0.142 nan 8.380 nan 0.000 0.527 397 R N -1.369 119.263 120.500 0.220 0.000 2.200 397 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 397 R C 0.674 177.054 176.300 0.134 0.000 1.127 397 R CA 2.151 58.277 56.100 0.044 0.000 0.989 397 R CB -0.895 29.143 30.300 -0.436 0.000 0.869 397 R HN 0.771 nan 8.270 nan 0.000 0.459 398 T N -3.083 111.636 114.554 0.273 0.000 3.023 398 T HA 0.108 4.458 4.350 -0.000 0.000 0.249 398 T C 0.592 175.541 174.700 0.415 0.000 1.050 398 T CA -0.096 62.148 62.100 0.241 0.000 1.088 398 T CB -0.047 68.781 68.868 -0.067 0.000 0.946 398 T HN 0.273 nan 8.240 nan 0.000 0.480 399 H N 0.679 120.106 119.070 0.595 0.000 2.572 399 H HA 0.738 5.294 4.556 -0.000 0.000 0.359 399 H C -1.115 174.537 175.328 0.540 0.000 1.134 399 H CA -0.807 55.644 56.048 0.671 0.000 1.187 399 H CB 2.175 32.148 29.762 0.352 0.000 1.597 399 H HN 0.428 nan 8.280 nan 0.000 0.524 400 A N 2.388 125.490 122.820 0.470 0.000 2.437 400 A HA 0.244 4.564 4.320 -0.000 0.000 0.293 400 A C -1.620 175.915 177.584 -0.082 0.000 1.038 400 A CA -0.593 51.260 52.037 -0.307 0.000 0.708 400 A CB 1.114 19.217 19.000 -1.495 0.000 1.251 400 A HN 0.906 nan 8.150 nan 0.000 0.409 401 H N 2.140 120.906 119.070 -0.507 0.000 2.504 401 H HA 0.586 5.142 4.556 -0.000 0.000 0.322 401 H C -1.511 173.564 175.328 -0.423 0.000 1.055 401 H CA -0.618 54.969 56.048 -0.768 0.000 1.231 401 H CB 0.747 29.658 29.762 -1.417 0.000 1.417 401 H HN 0.614 nan 8.280 nan 0.000 0.472 402 F N 4.657 124.605 119.950 -0.003 0.000 2.421 402 F HA 0.382 4.909 4.527 -0.000 0.000 0.337 402 F C -0.830 174.939 175.800 -0.052 0.000 1.105 402 F CA -0.411 57.623 58.000 0.057 0.000 1.049 402 F CB 1.278 40.548 39.000 0.451 0.000 1.139 402 F HN 0.494 nan 8.300 nan 0.000 0.479 403 S N 4.518 119.490 115.700 -1.214 0.000 2.549 403 S HA 0.511 4.981 4.470 -0.000 0.000 0.280 403 S C -1.860 172.179 174.600 -0.935 0.000 1.109 403 S CA -0.730 56.943 58.200 -0.878 0.000 0.905 403 S CB 1.318 64.109 63.200 -0.681 0.000 1.081 403 S HN 0.825 nan 8.310 nan 0.000 0.477 404 W N 3.829 124.686 121.300 -0.738 0.000 2.417 404 W HA 0.548 5.208 4.660 -0.000 0.000 0.315 404 W C -0.924 175.292 176.519 -0.504 0.000 1.045 404 W CA -0.792 56.150 57.345 -0.671 0.000 1.221 404 W CB 1.125 30.073 29.460 -0.853 0.000 1.309 404 W HN 0.863 nan 8.180 nan 0.000 0.453 405 N N 5.957 124.090 118.700 -0.944 0.000 2.392 405 N HA 0.405 5.144 4.740 -0.000 0.000 0.283 405 N C -0.619 174.363 175.510 -0.879 0.000 1.003 405 N CA -0.379 52.196 53.050 -0.792 0.000 0.892 405 N CB 1.113 39.303 38.487 -0.494 0.000 1.193 405 N HN 0.548 nan 8.380 nan 0.000 0.487 406 R N 2.273 122.298 120.500 -0.791 0.000 2.500 406 R HA 0.198 4.538 4.340 -0.000 0.000 0.275 406 R C 0.805 177.015 176.300 -0.150 0.000 1.051 406 R CA -0.698 55.063 56.100 -0.566 0.000 1.088 406 R CB 0.609 30.590 30.300 -0.531 0.000 1.063 406 R HN 0.579 nan 8.270 nan 0.000 0.511 407 N N 1.395 120.036 118.700 -0.098 0.000 2.331 407 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 407 N C 1.063 176.580 175.510 0.011 0.000 1.019 407 N CA 1.201 54.146 53.050 -0.175 0.000 0.881 407 N CB 0.141 38.548 38.487 -0.133 0.000 0.972 407 N HN 0.479 nan 8.380 nan 0.000 0.435 408 Q N 0.224 120.046 119.800 0.037 0.000 2.436 408 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 408 Q C -0.213 175.823 176.000 0.059 0.000 0.965 408 Q CA 0.657 56.493 55.803 0.056 0.000 0.910 408 Q CB 0.172 28.940 28.738 0.050 0.000 0.980 408 Q HN 0.303 nan 8.270 nan 0.000 0.491 409 D N -0.479 119.958 120.400 0.060 0.000 2.487 409 D HA 0.406 5.045 4.640 -0.000 0.000 0.262 409 D C 0.207 176.527 176.300 0.032 0.000 1.130 409 D CA -0.450 53.562 54.000 0.021 0.000 1.038 409 D CB 0.345 41.112 40.800 -0.055 0.000 1.142 409 D HN 0.106 nan 8.370 nan 0.000 0.575 410 G N -0.602 108.165 108.800 -0.054 0.000 2.483 410 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 410 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 410 G C 1.302 176.060 174.900 -0.238 0.000 1.248 410 G CA -0.467 44.555 45.100 -0.130 0.000 0.838 410 G HN 0.317 nan 8.290 nan 0.000 0.566 411 V N -0.510 119.163 119.914 -0.403 0.000 2.944 411 V HA -0.029 4.091 4.120 -0.000 0.000 0.265 411 V C 2.082 178.047 176.094 -0.214 0.000 1.125 411 V CA 2.206 64.245 62.300 -0.434 0.000 1.145 411 V CB -0.778 30.805 31.823 -0.400 0.000 0.725 411 V HN 0.849 nan 8.190 nan 0.000 0.510 412 A N -0.710 122.006 122.820 -0.173 0.000 2.343 412 A HA 0.553 4.873 4.320 -0.000 0.000 0.223 412 A C 0.837 178.342 177.584 -0.132 0.000 1.214 412 A CA 0.214 52.169 52.037 -0.136 0.000 0.900 412 A CB 0.208 19.142 19.000 -0.110 0.000 0.942 412 A HN 0.394 nan 8.150 nan 0.000 0.507 413 V N 1.585 121.417 119.914 -0.136 0.000 2.649 413 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 413 V C -0.276 175.710 176.094 -0.180 0.000 1.055 413 V CA -0.268 61.955 62.300 -0.128 0.000 1.023 413 V CB 1.120 32.882 31.823 -0.103 0.000 0.992 413 V HN 0.495 nan 8.190 nan 0.000 0.480 414 E N 2.903 123.003 120.200 -0.168 0.000 2.207 414 E HA 0.481 4.831 4.350 -0.000 0.000 0.250 414 E C 0.521 177.032 176.600 -0.148 0.000 0.890 414 E CA -0.431 55.840 56.400 -0.215 0.000 0.749 414 E CB 1.655 31.224 29.700 -0.218 0.000 1.193 414 E HN 0.748 nan 8.360 nan 0.000 0.423 415 A N 3.093 125.801 122.820 -0.186 0.000 2.067 415 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 415 A C 0.574 178.191 177.584 0.056 0.000 1.158 415 A CA 1.193 53.209 52.037 -0.036 0.000 0.661 415 A CB 0.023 18.974 19.000 -0.082 0.000 0.801 415 A HN 0.566 nan 8.150 nan 0.000 0.452 416 D N -1.553 118.847 120.400 -0.001 0.000 2.927 416 D HA 0.506 5.146 4.640 -0.000 0.000 0.219 416 D C -1.112 175.159 176.300 -0.049 0.000 1.248 416 D CA 0.336 54.271 54.000 -0.109 0.000 0.861 416 D CB 1.615 42.212 40.800 -0.339 0.000 1.677 416 D HN 0.164 nan 8.370 nan 0.000 0.511 417 S N 1.199 116.899 115.700 0.000 0.000 2.533 417 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 417 S C -1.028 173.675 174.600 0.172 0.000 1.143 417 S CA -0.651 57.584 58.200 0.057 0.000 0.891 417 S CB 1.033 64.250 63.200 0.027 0.000 1.105 417 S HN 0.997 nan 8.310 nan 0.000 0.468 418 V N -1.343 118.725 119.914 0.256 0.000 3.049 418 V HA 0.796 4.916 4.120 -0.000 0.000 0.309 418 V C -1.607 174.544 176.094 0.095 0.000 1.148 418 V CA -1.172 61.220 62.300 0.154 0.000 0.990 418 V CB 1.048 32.951 31.823 0.134 0.000 1.039 418 V HN 1.001 nan 8.190 nan 0.000 0.430 419 W N 2.052 123.336 121.300 -0.026 0.000 2.361 419 W HA 0.736 5.395 4.660 -0.000 0.000 0.309 419 W C -0.566 175.848 176.519 -0.174 0.000 1.122 419 W CA -0.358 56.958 57.345 -0.048 0.000 1.208 419 W CB 1.500 30.908 29.460 -0.085 0.000 1.246 419 W HN 0.516 nan 8.180 nan 0.000 0.490 420 F N 3.857 123.950 119.950 0.239 0.000 2.408 420 F HA 0.368 4.895 4.527 -0.000 0.000 0.344 420 F C -0.266 175.832 175.800 0.497 0.000 1.112 420 F CA -0.609 57.556 58.000 0.276 0.000 1.096 420 F CB 0.418 39.690 39.000 0.454 0.000 1.129 420 F HN -0.006 nan 8.300 nan 0.000 0.486 421 F N 3.086 123.333 119.950 0.494 0.000 2.388 421 F HA 0.207 4.733 4.527 -0.000 0.000 0.358 421 F C 0.633 176.675 175.800 0.403 0.000 1.122 421 F CA -1.695 56.558 58.000 0.422 0.000 1.056 421 F CB 0.328 39.512 39.000 0.307 0.000 1.155 421 F HN 0.392 nan 8.300 nan 0.000 0.461 422 N N 3.401 122.403 118.700 0.503 0.000 2.294 422 N HA -0.100 4.640 4.740 -0.000 0.000 0.263 422 N C 1.231 176.830 175.510 0.148 0.000 1.281 422 N CA 0.026 53.103 53.050 0.046 0.000 0.846 422 N CB 0.658 38.946 38.487 -0.332 0.000 1.061 422 N HN 0.470 nan 8.380 nan 0.000 0.478 423 R N 2.197 122.766 120.500 0.115 0.000 2.193 423 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 423 R C 1.255 177.575 176.300 0.033 0.000 1.110 423 R CA 1.214 57.366 56.100 0.086 0.000 0.988 423 R CB -0.743 29.607 30.300 0.083 0.000 0.871 423 R HN 0.722 nan 8.270 nan 0.000 0.458 424 H N -1.899 117.114 119.070 -0.094 0.000 2.439 424 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 424 H C 0.918 176.017 175.328 -0.381 0.000 1.033 424 H CA 0.939 56.829 56.048 -0.264 0.000 1.348 424 H CB 0.093 29.662 29.762 -0.322 0.000 1.449 424 H HN 0.064 nan 8.280 nan 0.000 0.544 425 W N -1.151 120.146 121.300 -0.005 0.000 3.220 425 W HA 0.231 4.891 4.660 -0.000 0.000 0.328 425 W C -0.489 176.096 176.519 0.110 0.000 1.205 425 W CA -0.191 57.154 57.345 0.001 0.000 1.773 425 W CB 0.566 30.043 29.460 0.027 0.000 1.086 425 W HN 0.101 nan 8.180 nan 0.000 0.622 426 Y N 0.894 121.240 120.300 0.076 0.000 2.580 426 Y HA 0.313 4.863 4.550 -0.000 0.000 0.305 426 Y C -2.693 173.207 175.900 0.001 0.000 1.069 426 Y CA -3.345 54.761 58.100 0.010 0.000 1.193 426 Y CB 0.476 38.928 38.460 -0.014 0.000 1.126 426 Y HN -0.216 nan 8.280 nan 0.000 0.610 427 P HA 0.060 nan 4.420 nan 0.000 0.235 427 P C -0.533 176.637 177.300 -0.216 0.000 1.670 427 P CA 0.848 63.867 63.100 -0.135 0.000 1.017 427 P CB -0.131 31.488 31.700 -0.134 0.000 1.945 428 V N 0.587 120.343 119.914 -0.264 0.000 2.815 428 V HA 0.258 4.378 4.120 -0.000 0.000 0.314 428 V C 0.368 176.549 176.094 0.144 0.000 1.064 428 V CA -0.828 61.332 62.300 -0.233 0.000 0.952 428 V CB 2.196 33.578 31.823 -0.735 0.000 1.020 428 V HN 0.088 nan 8.190 nan 0.000 0.439 429 D N 2.724 123.197 120.400 0.121 0.000 2.342 429 D HA 0.058 4.698 4.640 -0.000 0.000 0.260 429 D C 0.213 176.648 176.300 0.224 0.000 1.278 429 D CA -0.214 53.869 54.000 0.138 0.000 0.910 429 D CB 0.956 41.796 40.800 0.067 0.000 1.079 429 D HN 0.694 nan 8.370 nan 0.000 0.496 430 D N 1.157 121.597 120.400 0.068 0.000 2.427 430 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 430 D C 0.053 176.231 176.300 -0.203 0.000 1.157 430 D CA -0.478 53.349 54.000 -0.289 0.000 0.828 430 D CB -0.240 40.097 40.800 -0.773 0.000 0.974 430 D HN -0.020 nan 8.370 nan 0.000 0.498 431 S N 0.308 115.964 115.700 -0.074 0.000 2.584 431 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 431 S C 0.786 175.374 174.600 -0.021 0.000 1.346 431 S CA -0.257 57.911 58.200 -0.053 0.000 1.018 431 S CB 0.845 64.037 63.200 -0.015 0.000 0.899 431 S HN 0.552 nan 8.310 nan 0.000 0.542 432 T N 0.000 114.553 114.554 -0.002 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.122 62.100 0.037 0.000 1.349 432 T CB 0.000 68.904 68.868 0.060 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658