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 2c49_1_B DATA FIRST_RESID 3 DATA SEQUENCE GKMEKITCVG HTALDYIFNV EKFPEPNTSI QIPSARKYYG GAAANTAVGI DATA SEQUENCE KKLGVNSELL SCVGYDFKNS GYERYLKNLD INISKLYYSE EEETPKAWIF DATA SEQUENCE TDKDNNQITF FLWGAAKHYK ELNPPNFNTE IVHIATGDPE FNLKCAKKAY DATA SEQUENCE GNNLVSFDPG QDLPQYSKEM LLEIIEHTNF LFMNKHEFER ASNLLNFEID DATA SEQUENCE DYLERVDALI VTKGSKGSVI YTKDKKIEIP CIKAGKVIDP TGAGDSYRAG DATA SEQUENCE FLSAYVKGYD LEKCGLIGAA TASFVVEAKG CQTNLPTWDK VVERLEKH 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.944 174.900 0.074 0.000 0.946 3 G CA 0.000 45.155 45.100 0.092 0.000 0.502 4 K N 1.759 122.199 120.400 0.068 0.000 2.658 4 K HA 0.157 4.477 4.320 -0.000 0.000 0.202 4 K C 1.172 177.797 176.600 0.042 0.000 1.563 4 K CA 0.111 56.427 56.287 0.049 0.000 1.129 4 K CB 0.426 32.947 32.500 0.036 0.000 1.507 4 K HN 0.696 nan 8.250 nan 0.000 0.581 5 M N 1.307 120.937 119.600 0.049 0.000 2.249 5 M HA 0.312 4.792 4.480 -0.000 0.000 0.351 5 M C -0.390 175.933 176.300 0.038 0.000 1.180 5 M CA 0.109 55.431 55.300 0.037 0.000 1.127 5 M CB 0.958 33.582 32.600 0.041 0.000 1.546 5 M HN -0.142 nan 8.290 nan 0.000 0.461 6 E N 3.309 123.518 120.200 0.016 0.000 1.954 6 E HA 0.027 4.377 4.350 -0.000 0.000 0.272 6 E C -0.929 175.683 176.600 0.020 0.000 1.170 6 E CA 0.629 57.033 56.400 0.006 0.000 1.101 6 E CB -0.194 29.489 29.700 -0.028 0.000 1.076 6 E HN 0.466 nan 8.360 nan 0.000 0.449 7 K N 2.348 122.775 120.400 0.046 0.000 2.583 7 K HA 0.336 4.656 4.320 -0.000 0.000 0.260 7 K C -1.623 175.025 176.600 0.079 0.000 0.931 7 K CA -0.502 55.819 56.287 0.057 0.000 0.849 7 K CB 1.187 33.724 32.500 0.061 0.000 1.347 7 K HN 0.145 nan 8.250 nan 0.000 0.425 8 I N 2.619 123.235 120.570 0.077 0.000 2.465 8 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 8 I C -0.356 175.812 176.117 0.085 0.000 1.014 8 I CA -0.892 60.460 61.300 0.086 0.000 1.093 8 I CB 2.356 40.402 38.000 0.076 0.000 1.267 8 I HN 0.522 nan 8.210 nan 0.000 0.431 9 T N 4.509 119.106 114.554 0.072 0.000 2.806 9 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 9 T C -0.469 174.275 174.700 0.072 0.000 0.966 9 T CA -0.244 61.895 62.100 0.067 0.000 1.060 9 T CB 0.471 69.319 68.868 -0.033 0.000 0.927 9 T HN 0.516 nan 8.240 nan 0.000 0.485 10 C N 3.798 123.167 119.300 0.114 0.000 2.351 10 C HA 0.688 5.148 4.460 -0.000 0.000 0.326 10 C C 0.215 175.286 174.990 0.134 0.000 1.272 10 C CA -0.891 58.221 59.018 0.156 0.000 1.650 10 C CB 0.295 28.144 27.740 0.182 0.000 2.257 10 C HN 0.654 nan 8.230 nan 0.000 0.505 11 V N 3.772 123.750 119.914 0.108 0.000 2.459 11 V HA 0.961 5.081 4.120 -0.000 0.000 0.295 11 V C 0.620 176.763 176.094 0.082 0.000 1.029 11 V CA 0.849 63.230 62.300 0.134 0.000 0.874 11 V CB 0.946 32.859 31.823 0.151 0.000 0.985 11 V HN 1.367 nan 8.190 nan 0.000 0.438 12 G N 3.348 112.193 108.800 0.075 0.000 2.250 12 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.252 12 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.252 12 G C -0.938 173.998 174.900 0.060 0.000 1.325 12 G CA -0.933 44.134 45.100 -0.054 0.000 1.091 12 G HN 0.658 nan 8.290 nan 0.000 0.476 13 H N 0.835 119.977 119.070 0.120 0.000 2.929 13 H HA 0.455 5.011 4.556 -0.000 0.000 0.317 13 H C 0.130 175.527 175.328 0.115 0.000 1.031 13 H CA 0.982 57.116 56.048 0.142 0.000 1.466 13 H CB 0.555 30.429 29.762 0.187 0.000 1.482 13 H HN 0.420 nan 8.280 nan 0.000 0.561 14 T N 3.207 117.874 114.554 0.189 0.000 2.772 14 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 14 T C -0.159 174.627 174.700 0.143 0.000 0.994 14 T CA -0.643 61.508 62.100 0.084 0.000 0.951 14 T CB 0.722 69.487 68.868 -0.170 0.000 0.933 14 T HN 0.703 nan 8.240 nan 0.000 0.447 15 A N 3.716 126.732 122.820 0.327 0.000 2.486 15 A HA 0.779 5.099 4.320 -0.000 0.000 0.300 15 A C -0.991 176.814 177.584 0.369 0.000 1.048 15 A CA -0.774 51.438 52.037 0.292 0.000 0.696 15 A CB 1.074 20.221 19.000 0.245 0.000 1.278 15 A HN 0.776 nan 8.150 nan 0.000 0.405 16 L N 2.211 123.569 121.223 0.225 0.000 2.305 16 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 16 L C -0.675 176.083 176.870 -0.186 0.000 1.085 16 L CA -0.384 54.445 54.840 -0.019 0.000 0.813 16 L CB 0.904 42.950 42.059 -0.023 0.000 1.157 16 L HN 0.561 nan 8.230 nan 0.000 0.436 17 D N 2.518 122.734 120.400 -0.307 0.000 2.192 17 D HA 0.382 5.022 4.640 -0.000 0.000 0.246 17 D C -1.081 174.968 176.300 -0.418 0.000 1.042 17 D CA -0.102 53.783 54.000 -0.191 0.000 0.847 17 D CB 1.661 42.454 40.800 -0.010 0.000 1.186 17 D HN 0.195 nan 8.370 nan 0.000 0.461 18 Y N 1.121 121.460 120.300 0.065 0.000 2.331 18 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 18 Y C 0.112 175.992 175.900 -0.033 0.000 0.960 18 Y CA -0.958 57.130 58.100 -0.020 0.000 1.130 18 Y CB 1.725 40.250 38.460 0.108 0.000 1.164 18 Y HN 0.128 nan 8.280 nan 0.000 0.458 19 I N 4.663 125.216 120.570 -0.030 0.000 2.336 19 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 19 I C -0.967 175.021 176.117 -0.214 0.000 0.991 19 I CA -0.886 60.419 61.300 0.007 0.000 1.227 19 I CB 0.639 38.716 38.000 0.129 0.000 1.366 19 I HN 0.480 nan 8.210 nan 0.000 0.466 20 F N 4.861 124.793 119.950 -0.031 0.000 2.382 20 F HA 0.368 4.895 4.527 0.000 0.000 0.361 20 F C 0.654 176.520 175.800 0.111 0.000 1.109 20 F CA -0.656 57.348 58.000 0.007 0.000 1.031 20 F CB 0.854 39.777 39.000 -0.128 0.000 1.234 20 F HN 0.344 nan 8.300 nan 0.000 0.445 21 N N 3.015 121.846 118.700 0.217 0.000 2.414 21 N HA 0.348 5.088 4.740 -0.000 0.000 0.256 21 N C -0.899 174.705 175.510 0.156 0.000 1.029 21 N CA -0.033 53.114 53.050 0.161 0.000 0.948 21 N CB 2.436 40.976 38.487 0.088 0.000 1.102 21 N HN 0.372 nan 8.380 nan 0.000 0.496 22 V N 2.368 122.356 119.914 0.122 0.000 3.019 22 V HA 0.176 4.296 4.120 -0.000 0.000 0.317 22 V C 0.818 176.884 176.094 -0.047 0.000 1.094 22 V CA -0.395 61.941 62.300 0.061 0.000 1.000 22 V CB 2.192 34.078 31.823 0.105 0.000 1.060 22 V HN 0.601 nan 8.190 nan 0.000 0.443 23 E N 1.739 121.913 120.200 -0.044 0.000 2.008 23 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 23 E C 0.008 176.521 176.600 -0.145 0.000 0.986 23 E CA 1.324 57.683 56.400 -0.068 0.000 0.807 23 E CB 0.128 29.808 29.700 -0.033 0.000 0.766 23 E HN 0.490 nan 8.360 nan 0.000 0.450 24 K N -0.360 119.954 120.400 -0.144 0.000 2.469 24 K HA 0.325 4.645 4.320 -0.000 0.000 0.254 24 K C -1.098 175.408 176.600 -0.157 0.000 0.939 24 K CA -0.613 55.555 56.287 -0.199 0.000 0.812 24 K CB 1.460 33.915 32.500 -0.075 0.000 1.301 24 K HN -0.099 nan 8.250 nan 0.000 0.433 25 F N 3.095 123.065 119.950 0.033 0.000 2.553 25 F HA 0.078 4.605 4.527 -0.000 0.000 0.356 25 F C -1.260 174.532 175.800 -0.013 0.000 1.142 25 F CA -1.213 56.791 58.000 0.008 0.000 1.322 25 F CB 0.129 39.135 39.000 0.010 0.000 1.126 25 F HN 0.256 nan 8.300 nan 0.000 0.599 26 P HA 0.049 nan 4.420 nan 0.000 0.276 26 P C -0.642 176.691 177.300 0.055 0.000 1.235 26 P CA -0.201 62.937 63.100 0.062 0.000 0.772 26 P CB 0.726 32.428 31.700 0.004 0.000 0.871 27 E N 3.824 124.048 120.200 0.040 0.000 2.408 27 E HA 0.172 4.522 4.350 -0.000 0.000 0.259 27 E C -2.002 174.602 176.600 0.005 0.000 1.110 27 E CA -1.956 54.459 56.400 0.025 0.000 0.929 27 E CB -0.880 28.833 29.700 0.021 0.000 0.971 27 E HN 0.363 nan 8.360 nan 0.000 0.438 28 P HA -0.097 nan 4.420 nan 0.000 0.263 28 P C -0.279 177.013 177.300 -0.013 0.000 1.168 28 P CA 0.568 63.662 63.100 -0.010 0.000 0.759 28 P CB 0.230 31.925 31.700 -0.007 0.000 0.782 29 N N -0.997 117.690 118.700 -0.021 0.000 2.747 29 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 29 N C -0.007 175.491 175.510 -0.019 0.000 1.107 29 N CA 1.643 54.680 53.050 -0.022 0.000 0.707 29 N CB -1.800 36.677 38.487 -0.016 0.000 1.054 29 N HN 0.644 nan 8.380 nan 0.000 0.555 30 T N -4.456 110.085 114.554 -0.022 0.000 2.838 30 T HA 0.793 5.142 4.350 -0.000 0.000 0.292 30 T C -0.259 174.423 174.700 -0.029 0.000 1.113 30 T CA -0.601 61.488 62.100 -0.018 0.000 1.008 30 T CB 2.691 71.555 68.868 -0.007 0.000 1.259 30 T HN -0.041 nan 8.240 nan 0.000 0.520 31 S N 0.234 115.920 115.700 -0.023 0.000 2.549 31 S HA 0.759 5.229 4.470 -0.000 0.000 0.280 31 S C -0.646 173.946 174.600 -0.013 0.000 1.109 31 S CA -0.941 57.240 58.200 -0.031 0.000 0.905 31 S CB 0.969 64.151 63.200 -0.031 0.000 1.081 31 S HN 0.951 nan 8.310 nan 0.000 0.477 32 I N -0.027 120.537 120.570 -0.011 0.000 2.646 32 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 32 I C -1.246 174.889 176.117 0.029 0.000 1.036 32 I CA -1.071 60.239 61.300 0.016 0.000 1.074 32 I CB 1.751 39.772 38.000 0.036 0.000 1.258 32 I HN 0.345 nan 8.210 nan 0.000 0.430 33 Q N 4.911 124.735 119.800 0.041 0.000 2.337 33 Q HA 0.736 5.075 4.340 -0.000 0.000 0.266 33 Q C -0.908 175.138 176.000 0.078 0.000 1.023 33 Q CA -0.471 55.364 55.803 0.054 0.000 0.829 33 Q CB 3.087 31.846 28.738 0.034 0.000 1.306 33 Q HN 0.775 nan 8.270 nan 0.000 0.449 34 I N 0.618 121.253 120.570 0.108 0.000 2.686 34 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 34 I C -1.827 174.348 176.117 0.097 0.000 1.114 34 I CA -2.180 59.194 61.300 0.123 0.000 1.038 34 I CB 2.147 40.274 38.000 0.212 0.000 1.238 34 I HN 0.486 nan 8.210 nan 0.000 0.420 35 P HA -0.070 nan 4.420 nan 0.000 0.216 35 P C -0.510 176.810 177.300 0.033 0.000 1.157 35 P CA 1.239 64.363 63.100 0.039 0.000 0.880 35 P CB -0.007 31.707 31.700 0.023 0.000 0.791 36 S N -3.553 112.162 115.700 0.025 0.000 2.578 36 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 36 S C -1.404 173.129 174.600 -0.111 0.000 1.145 36 S CA -0.712 57.472 58.200 -0.027 0.000 0.835 36 S CB 1.491 64.663 63.200 -0.047 0.000 1.104 36 S HN 0.191 nan 8.310 nan 0.000 0.458 37 A N 1.075 123.742 122.820 -0.255 0.000 2.337 37 A HA 0.843 5.163 4.320 -0.000 0.000 0.329 37 A C -0.275 177.122 177.584 -0.310 0.000 1.146 37 A CA -0.884 50.843 52.037 -0.516 0.000 0.800 37 A CB 0.976 19.225 19.000 -1.252 0.000 1.220 37 A HN 0.764 nan 8.150 nan 0.000 0.472 38 R N 1.209 121.530 120.500 -0.299 0.000 2.308 38 R HA 0.296 4.636 4.340 -0.000 0.000 0.305 38 R C 0.000 176.002 176.300 -0.496 0.000 1.053 38 R CA -0.235 55.645 56.100 -0.367 0.000 0.957 38 R CB 1.047 31.152 30.300 -0.324 0.000 1.022 38 R HN 0.724 nan 8.270 nan 0.000 0.461 39 K N 3.189 123.226 120.400 -0.605 0.000 2.205 39 K HA 0.199 4.519 4.320 -0.000 0.000 0.279 39 K C -1.310 174.592 176.600 -1.163 0.000 1.027 39 K CA -0.270 55.552 56.287 -0.775 0.000 0.932 39 K CB 0.669 32.831 32.500 -0.562 0.000 1.032 39 K HN 0.463 nan 8.250 nan 0.000 0.466 40 Y N 2.196 122.098 120.300 -0.663 0.000 2.442 40 Y HA 0.230 4.780 4.550 -0.000 0.000 0.344 40 Y C -0.872 174.620 175.900 -0.679 0.000 0.976 40 Y CA -0.954 56.776 58.100 -0.617 0.000 1.040 40 Y CB 1.427 39.681 38.460 -0.344 0.000 1.228 40 Y HN 0.443 nan 8.280 nan 0.000 0.451 41 Y N 1.909 121.952 120.300 -0.429 0.000 2.436 41 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 41 Y C 0.871 176.675 175.900 -0.161 0.000 1.049 41 Y CA 0.063 57.756 58.100 -0.677 0.000 1.294 41 Y CB 0.551 38.307 38.460 -1.172 0.000 1.179 41 Y HN 0.795 nan 8.280 nan 0.000 0.520 42 G N 0.759 109.678 108.800 0.199 0.000 3.107 42 G HA2 0.609 4.569 3.960 -0.000 0.000 0.233 42 G HA3 0.609 4.569 3.960 -0.000 0.000 0.233 42 G C -0.408 174.692 174.900 0.332 0.000 1.168 42 G CA -0.593 44.642 45.100 0.225 0.000 0.801 42 G HN 0.990 nan 8.290 nan 0.000 0.605 43 G N -1.772 107.171 108.800 0.239 0.000 3.019 43 G HA2 0.374 4.333 3.960 -0.000 0.000 0.686 43 G HA3 0.374 4.333 3.960 -0.000 0.000 0.686 43 G C 0.897 175.928 174.900 0.219 0.000 1.056 43 G CA 0.538 45.789 45.100 0.252 0.000 0.774 43 G HN 1.872 nan 8.290 nan 0.000 0.583 44 A N 1.971 124.909 122.820 0.197 0.000 1.908 44 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 44 A C 2.887 180.570 177.584 0.166 0.000 1.181 44 A CA 3.165 55.292 52.037 0.150 0.000 0.627 44 A CB -0.682 18.390 19.000 0.119 0.000 0.818 44 A HN 2.490 nan 8.150 nan 0.000 0.445 45 A N -0.262 122.666 122.820 0.180 0.000 1.873 45 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 45 A C 2.517 180.202 177.584 0.168 0.000 1.186 45 A CA 1.989 54.132 52.037 0.177 0.000 0.616 45 A CB -1.036 18.052 19.000 0.147 0.000 0.823 45 A HN 1.050 nan 8.150 nan 0.000 0.442 46 A N 0.213 123.142 122.820 0.182 0.000 1.930 46 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 46 A C 1.903 179.621 177.584 0.223 0.000 1.175 46 A CA 1.720 53.880 52.037 0.205 0.000 0.627 46 A CB -0.639 18.517 19.000 0.260 0.000 0.815 46 A HN 0.535 nan 8.150 nan 0.000 0.443 47 N N 0.121 118.947 118.700 0.209 0.000 2.069 47 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 47 N C 1.758 177.332 175.510 0.108 0.000 1.031 47 N CA 2.106 55.255 53.050 0.165 0.000 0.852 47 N CB -0.971 37.591 38.487 0.125 0.000 1.018 47 N HN 0.508 nan 8.380 nan 0.000 0.423 48 T N 1.073 115.674 114.554 0.079 0.000 2.708 48 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 48 T C 2.003 176.718 174.700 0.025 0.000 1.037 48 T CA 1.466 63.568 62.100 0.004 0.000 1.146 48 T CB -0.453 68.380 68.868 -0.059 0.000 0.865 48 T HN 0.353 nan 8.240 nan 0.000 0.435 49 A N 1.044 123.908 122.820 0.074 0.000 1.908 49 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 49 A C 2.597 180.221 177.584 0.067 0.000 1.181 49 A CA 1.515 53.596 52.037 0.073 0.000 0.627 49 A CB -1.027 18.031 19.000 0.096 0.000 0.818 49 A HN 0.366 nan 8.150 nan 0.000 0.445 50 V N -0.170 119.801 119.914 0.094 0.000 2.358 50 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 50 V C 2.836 178.963 176.094 0.054 0.000 1.047 50 V CA 1.822 64.169 62.300 0.079 0.000 1.035 50 V CB -1.552 30.361 31.823 0.149 0.000 0.658 50 V HN 0.597 nan 8.190 nan 0.000 0.452 51 G N 0.076 108.911 108.800 0.058 0.000 2.440 51 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 51 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 51 G C 1.599 176.517 174.900 0.030 0.000 1.154 51 G CA 1.137 46.259 45.100 0.037 0.000 0.767 51 G HN 0.477 nan 8.290 nan 0.000 0.552 52 I N 0.323 120.907 120.570 0.023 0.000 2.163 52 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 52 I C 2.708 178.842 176.117 0.029 0.000 1.085 52 I CA 1.577 62.893 61.300 0.027 0.000 1.347 52 I CB -0.128 37.881 38.000 0.016 0.000 1.044 52 I HN 0.110 nan 8.210 nan 0.000 0.408 53 K N 1.336 121.750 120.400 0.023 0.000 2.026 53 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 53 K C 2.059 178.665 176.600 0.009 0.000 1.048 53 K CA 1.534 57.827 56.287 0.011 0.000 0.929 53 K CB -0.127 32.373 32.500 -0.000 0.000 0.713 53 K HN -0.051 nan 8.250 nan 0.000 0.439 54 K N 0.387 120.793 120.400 0.010 0.000 2.160 54 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 54 K C 1.779 178.399 176.600 0.033 0.000 1.047 54 K CA 1.243 57.534 56.287 0.008 0.000 0.930 54 K CB -0.257 32.244 32.500 0.000 0.000 0.720 54 K HN 0.283 nan 8.250 nan 0.000 0.450 55 L N -0.287 120.975 121.223 0.065 0.000 2.599 55 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 55 L C 0.989 177.923 176.870 0.106 0.000 1.141 55 L CA 0.449 55.382 54.840 0.155 0.000 0.877 55 L CB -0.150 42.048 42.059 0.232 0.000 1.009 55 L HN 0.349 nan 8.230 nan 0.000 0.447 56 G N 0.004 108.823 108.800 0.031 0.000 2.130 56 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 56 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 56 G C -0.103 174.765 174.900 -0.052 0.000 0.999 56 G CA -0.150 44.938 45.100 -0.021 0.000 0.686 56 G HN 0.088 nan 8.290 nan 0.000 0.515 57 V N 1.202 121.100 119.914 -0.027 0.000 2.448 57 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 57 V C 0.202 176.295 176.094 -0.002 0.000 1.025 57 V CA -1.471 60.813 62.300 -0.027 0.000 0.859 57 V CB 1.630 33.443 31.823 -0.018 0.000 0.988 57 V HN 0.317 nan 8.190 nan 0.000 0.431 58 N N 3.071 121.772 118.700 0.001 0.000 2.458 58 N HA 0.227 4.967 4.740 -0.000 0.000 0.258 58 N C 0.035 175.564 175.510 0.033 0.000 1.219 58 N CA 0.166 53.225 53.050 0.016 0.000 0.902 58 N CB 1.084 39.582 38.487 0.018 0.000 1.076 58 N HN 0.893 nan 8.380 nan 0.000 0.455 59 S N -0.289 115.434 115.700 0.039 0.000 2.570 59 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 59 S C -0.761 173.879 174.600 0.067 0.000 1.099 59 S CA -1.002 57.231 58.200 0.055 0.000 0.913 59 S CB 2.382 65.613 63.200 0.052 0.000 1.085 59 S HN 0.586 nan 8.310 nan 0.000 0.480 60 E N 1.208 121.461 120.200 0.087 0.000 2.343 60 E HA 0.720 5.070 4.350 -0.000 0.000 0.270 60 E C -1.563 175.104 176.600 0.112 0.000 0.895 60 E CA -1.151 55.310 56.400 0.101 0.000 0.767 60 E CB 1.652 31.425 29.700 0.123 0.000 1.248 60 E HN 0.568 nan 8.360 nan 0.000 0.440 61 L N 2.533 123.819 121.223 0.106 0.000 2.362 61 L HA 0.501 4.840 4.340 -0.000 0.000 0.275 61 L C -1.081 175.856 176.870 0.111 0.000 0.998 61 L CA -1.101 53.799 54.840 0.100 0.000 0.820 61 L CB 1.862 43.955 42.059 0.057 0.000 1.270 61 L HN 0.589 nan 8.230 nan 0.000 0.415 62 L N 3.330 124.642 121.223 0.148 0.000 2.345 62 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 62 L C -1.030 175.930 176.870 0.150 0.000 0.999 62 L CA 0.216 55.164 54.840 0.180 0.000 0.849 62 L CB 1.295 43.557 42.059 0.337 0.000 1.220 62 L HN 0.623 nan 8.230 nan 0.000 0.422 63 S N 2.279 117.995 115.700 0.027 0.000 2.579 63 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 63 S C -1.130 173.322 174.600 -0.246 0.000 1.141 63 S CA -0.565 57.629 58.200 -0.009 0.000 0.843 63 S CB 1.826 64.974 63.200 -0.087 0.000 1.122 63 S HN 0.572 nan 8.310 nan 0.000 0.468 64 C N 3.194 122.246 119.300 -0.414 0.000 2.303 64 C HA 0.692 5.152 4.460 -0.000 0.000 0.341 64 C C 0.744 175.465 174.990 -0.449 0.000 1.244 64 C CA -0.613 58.098 59.018 -0.512 0.000 1.765 64 C CB -1.106 26.154 27.740 -0.801 0.000 2.379 64 C HN 0.668 nan 8.230 nan 0.000 0.530 65 V N 2.647 122.206 119.914 -0.592 0.000 3.096 65 V HA 1.056 5.176 4.120 -0.000 0.000 0.319 65 V C 0.308 176.135 176.094 -0.444 0.000 1.103 65 V CA -0.204 61.686 62.300 -0.683 0.000 1.016 65 V CB 1.388 32.344 31.823 -1.445 0.000 1.090 65 V HN 0.858 nan 8.190 nan 0.000 0.449 66 G N -0.158 108.478 108.800 -0.273 0.000 2.887 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.277 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.277 66 G C -0.152 174.729 174.900 -0.032 0.000 1.346 66 G CA -0.086 44.897 45.100 -0.195 0.000 1.058 66 G HN 1.203 nan 8.290 nan 0.000 0.535 67 Y N -0.758 119.604 120.300 0.103 0.000 2.632 67 Y HA 0.105 4.655 4.550 -0.000 0.000 0.301 67 Y C 1.420 177.411 175.900 0.152 0.000 1.172 67 Y CA 0.541 58.718 58.100 0.129 0.000 1.328 67 Y CB -0.188 38.325 38.460 0.088 0.000 1.016 67 Y HN 0.312 nan 8.280 nan 0.000 0.529 68 D N -1.433 119.060 120.400 0.156 0.000 2.369 68 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 68 D C 1.353 177.786 176.300 0.222 0.000 1.077 68 D CA -0.350 53.775 54.000 0.207 0.000 0.842 68 D CB -0.923 39.955 40.800 0.130 0.000 0.947 68 D HN 0.342 nan 8.370 nan 0.000 0.509 69 F N 1.662 121.659 119.950 0.079 0.000 2.293 69 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 69 F C 1.894 177.786 175.800 0.152 0.000 1.086 69 F CA 1.083 59.130 58.000 0.078 0.000 1.375 69 F CB 0.289 39.264 39.000 -0.041 0.000 1.045 69 F HN -0.162 nan 8.300 nan 0.000 0.516 70 K N -1.347 119.205 120.400 0.253 0.000 2.399 70 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 70 K C 0.840 177.571 176.600 0.218 0.000 1.103 70 K CA 0.183 56.721 56.287 0.419 0.000 0.986 70 K CB 0.258 32.991 32.500 0.389 0.000 0.952 70 K HN 0.060 nan 8.250 nan 0.000 0.541 71 N N 0.281 119.052 118.700 0.119 0.000 2.194 71 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 71 N C -0.116 175.412 175.510 0.030 0.000 1.247 71 N CA 0.029 53.116 53.050 0.061 0.000 0.884 71 N CB 0.842 39.359 38.487 0.049 0.000 1.146 71 N HN -0.115 nan 8.380 nan 0.000 0.516 72 S N -1.719 113.988 115.700 0.012 0.000 2.393 72 S HA 0.443 4.913 4.470 -0.000 0.000 0.255 72 S C 1.578 176.162 174.600 -0.026 0.000 1.210 72 S CA 0.234 58.441 58.200 0.012 0.000 1.013 72 S CB 0.023 63.256 63.200 0.055 0.000 1.055 72 S HN 0.311 nan 8.310 nan 0.000 0.483 73 G N -0.838 107.975 108.800 0.023 0.000 2.394 73 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 73 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 73 G C 1.299 176.157 174.900 -0.070 0.000 1.165 73 G CA 0.530 45.671 45.100 0.068 0.000 0.784 73 G HN 0.702 nan 8.290 nan 0.000 0.535 74 Y N 0.600 120.685 120.300 -0.359 0.000 2.220 74 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 74 Y C 2.890 178.377 175.900 -0.687 0.000 1.129 74 Y CA 1.322 58.988 58.100 -0.723 0.000 1.161 74 Y CB 0.201 38.315 38.460 -0.577 0.000 0.997 74 Y HN 0.331 nan 8.280 nan 0.000 0.522 75 E N 0.410 120.196 120.200 -0.691 0.000 2.051 75 E HA -0.313 4.037 4.350 -0.000 0.000 0.192 75 E C 2.251 178.817 176.600 -0.058 0.000 0.991 75 E CA 1.322 57.491 56.400 -0.385 0.000 0.799 75 E CB -0.112 29.469 29.700 -0.197 0.000 0.748 75 E HN 0.278 nan 8.360 nan 0.000 0.449 76 R N -0.510 119.963 120.500 -0.045 0.000 2.092 76 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 76 R C 2.314 178.638 176.300 0.040 0.000 1.119 76 R CA 1.613 57.722 56.100 0.014 0.000 0.970 76 R CB -0.652 29.661 30.300 0.022 0.000 0.864 76 R HN 0.339 nan 8.270 nan 0.000 0.440 77 Y N 0.486 120.710 120.300 -0.126 0.000 2.165 77 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 77 Y C 1.538 177.398 175.900 -0.066 0.000 1.155 77 Y CA 1.860 59.876 58.100 -0.140 0.000 1.164 77 Y CB -0.142 38.074 38.460 -0.408 0.000 0.978 77 Y HN 0.053 nan 8.280 nan 0.000 0.513 78 L N 0.173 121.402 121.223 0.011 0.000 2.056 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 78 L C 2.488 179.335 176.870 -0.037 0.000 1.078 78 L CA 1.513 56.335 54.840 -0.029 0.000 0.749 78 L CB -0.557 41.577 42.059 0.125 0.000 0.901 78 L HN 0.129 nan 8.230 nan 0.000 0.433 79 K N 0.044 120.448 120.400 0.008 0.000 2.063 79 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 79 K C 1.845 178.431 176.600 -0.023 0.000 1.048 79 K CA 1.454 57.746 56.287 0.009 0.000 0.928 79 K CB -0.304 32.213 32.500 0.028 0.000 0.713 79 K HN 0.253 nan 8.250 nan 0.000 0.442 80 N N 0.956 119.628 118.700 -0.047 0.000 2.289 80 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 80 N C 1.438 176.894 175.510 -0.089 0.000 1.016 80 N CA 0.898 53.913 53.050 -0.058 0.000 0.872 80 N CB -0.032 38.425 38.487 -0.050 0.000 0.973 80 N HN 0.151 nan 8.380 nan 0.000 0.433 81 L N -0.049 121.088 121.223 -0.143 0.000 2.592 81 L HA 0.090 4.429 4.340 -0.000 0.000 0.227 81 L C -0.187 176.638 176.870 -0.075 0.000 1.127 81 L CA 0.028 54.782 54.840 -0.142 0.000 0.884 81 L CB -0.002 41.911 42.059 -0.243 0.000 1.065 81 L HN -0.044 nan 8.230 nan 0.000 0.457 82 D N 0.469 120.841 120.400 -0.048 0.000 2.870 82 D HA -0.182 4.458 4.640 -0.000 0.000 0.228 82 D C -0.040 176.256 176.300 -0.006 0.000 1.147 82 D CA 0.879 54.868 54.000 -0.018 0.000 0.757 82 D CB -1.121 39.670 40.800 -0.015 0.000 1.091 82 D HN 0.228 nan 8.370 nan 0.000 0.429 83 I N 0.677 121.243 120.570 -0.006 0.000 2.416 83 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 83 I C 1.122 177.263 176.117 0.041 0.000 1.051 83 I CA -0.366 60.946 61.300 0.020 0.000 1.375 83 I CB 0.800 38.812 38.000 0.021 0.000 1.407 83 I HN -0.051 nan 8.210 nan 0.000 0.516 84 N N 6.716 125.446 118.700 0.050 0.000 2.416 84 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 84 N C 0.634 176.189 175.510 0.074 0.000 1.195 84 N CA -0.152 52.935 53.050 0.061 0.000 0.943 84 N CB 0.450 38.975 38.487 0.064 0.000 1.115 84 N HN 0.599 nan 8.380 nan 0.000 0.481 85 I N 0.828 121.447 120.570 0.082 0.000 3.936 85 I HA 0.225 4.395 4.170 -0.000 0.000 0.330 85 I C 1.234 177.413 176.117 0.103 0.000 1.509 85 I CA -0.465 60.890 61.300 0.092 0.000 1.126 85 I CB 0.348 38.423 38.000 0.125 0.000 1.115 85 I HN 0.360 nan 8.210 nan 0.000 0.424 86 S N 1.150 116.902 115.700 0.087 0.000 2.442 86 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 86 S C 1.581 176.230 174.600 0.082 0.000 1.007 86 S CA 0.799 59.045 58.200 0.078 0.000 0.965 86 S CB -0.464 62.771 63.200 0.058 0.000 0.773 86 S HN 0.626 nan 8.310 nan 0.000 0.504 87 K N 0.663 121.117 120.400 0.090 0.000 2.417 87 K HA 0.327 4.647 4.320 -0.000 0.000 0.196 87 K C -0.087 176.559 176.600 0.076 0.000 1.023 87 K CA -0.186 56.160 56.287 0.099 0.000 1.122 87 K CB -0.040 32.544 32.500 0.140 0.000 0.850 87 K HN 0.417 nan 8.250 nan 0.000 0.521 88 L N 1.417 122.664 121.223 0.040 0.000 2.426 88 L HA 0.073 4.413 4.340 -0.000 0.000 0.271 88 L C -0.001 176.843 176.870 -0.043 0.000 1.169 88 L CA -0.384 54.400 54.840 -0.092 0.000 0.836 88 L CB 0.011 41.902 42.059 -0.280 0.000 1.112 88 L HN 0.084 nan 8.230 nan 0.000 0.465 89 Y N 2.510 122.653 120.300 -0.262 0.000 2.326 89 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 89 Y C -0.922 174.768 175.900 -0.350 0.000 1.023 89 Y CA -0.502 57.459 58.100 -0.232 0.000 1.143 89 Y CB 0.708 38.984 38.460 -0.307 0.000 1.183 89 Y HN 0.269 nan 8.280 nan 0.000 0.485 90 Y N 4.350 124.066 120.300 -0.974 0.000 2.417 90 Y HA 0.265 4.815 4.550 -0.000 0.000 0.336 90 Y C 0.429 175.885 175.900 -0.740 0.000 0.961 90 Y CA -0.341 57.378 58.100 -0.635 0.000 1.215 90 Y CB 1.343 39.563 38.460 -0.401 0.000 1.120 90 Y HN 0.605 nan 8.280 nan 0.000 0.499 91 S N 2.349 117.869 115.700 -0.300 0.000 2.549 91 S HA 0.085 4.555 4.470 -0.000 0.000 0.279 91 S C 0.939 175.586 174.600 0.078 0.000 1.321 91 S CA -0.414 57.721 58.200 -0.109 0.000 1.054 91 S CB 0.628 63.928 63.200 0.167 0.000 0.899 91 S HN 0.819 nan 8.310 nan 0.000 0.497 92 E N 2.563 122.823 120.200 0.101 0.000 2.435 92 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 92 E C 1.137 177.919 176.600 0.303 0.000 1.029 92 E CA 0.537 57.047 56.400 0.183 0.000 0.865 92 E CB 0.230 29.979 29.700 0.082 0.000 0.833 92 E HN 0.789 nan 8.360 nan 0.000 0.510 93 E N 0.358 120.767 120.200 0.349 0.000 2.431 93 E HA 0.089 4.439 4.350 -0.000 0.000 0.200 93 E C 0.207 177.045 176.600 0.396 0.000 0.995 93 E CA 0.341 56.937 56.400 0.327 0.000 0.915 93 E CB 0.593 30.448 29.700 0.259 0.000 0.930 93 E HN 0.044 nan 8.360 nan 0.000 0.496 94 E N 1.260 121.657 120.200 0.328 0.000 2.367 94 E HA 0.280 4.629 4.350 -0.000 0.000 0.273 94 E C -0.700 175.679 176.600 -0.368 0.000 0.903 94 E CA -0.419 56.019 56.400 0.063 0.000 0.764 94 E CB 1.867 31.580 29.700 0.023 0.000 1.252 94 E HN 0.050 nan 8.360 nan 0.000 0.446 95 E N 0.644 120.565 120.200 -0.465 0.000 2.392 95 E HA 0.183 4.533 4.350 -0.000 0.000 0.256 95 E C -0.317 176.108 176.600 -0.291 0.000 1.145 95 E CA -0.068 56.013 56.400 -0.532 0.000 0.929 95 E CB 0.529 30.064 29.700 -0.275 0.000 0.998 95 E HN 0.257 nan 8.360 nan 0.000 0.442 96 T N 3.680 118.112 114.554 -0.202 0.000 2.934 96 T HA 0.042 4.392 4.350 -0.000 0.000 0.306 96 T C -2.227 172.371 174.700 -0.170 0.000 1.042 96 T CA -0.916 61.109 62.100 -0.126 0.000 1.145 96 T CB 0.056 68.968 68.868 0.074 0.000 0.982 96 T HN 0.228 nan 8.240 nan 0.000 0.544 97 P HA 0.130 nan 4.420 nan 0.000 0.266 97 P C -0.436 176.680 177.300 -0.306 0.000 1.193 97 P CA 0.060 62.928 63.100 -0.388 0.000 0.770 97 P CB 0.331 31.852 31.700 -0.299 0.000 0.836 98 K N 0.374 120.442 120.400 -0.554 0.000 2.575 98 K HA 0.831 5.151 4.320 -0.000 0.000 0.279 98 K C -1.818 174.539 176.600 -0.406 0.000 0.969 98 K CA -1.252 54.828 56.287 -0.345 0.000 0.868 98 K CB 1.648 33.970 32.500 -0.295 0.000 1.457 98 K HN 0.241 nan 8.250 nan 0.000 0.426 99 A N 1.602 124.375 122.820 -0.078 0.000 2.303 99 A HA 0.579 4.899 4.320 -0.000 0.000 0.320 99 A C -1.428 176.207 177.584 0.085 0.000 1.192 99 A CA -0.713 51.384 52.037 0.100 0.000 0.821 99 A CB 0.453 19.611 19.000 0.263 0.000 1.188 99 A HN 0.583 nan 8.150 nan 0.000 0.492 100 W N 3.267 124.804 121.300 0.395 0.000 2.291 100 W HA 0.479 5.139 4.660 -0.000 0.000 0.312 100 W C -0.841 175.817 176.519 0.232 0.000 1.061 100 W CA -0.758 56.803 57.345 0.360 0.000 1.296 100 W CB 0.924 30.593 29.460 0.348 0.000 1.223 100 W HN 0.404 nan 8.180 nan 0.000 0.421 101 I N 4.460 125.224 120.570 0.323 0.000 2.382 101 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 101 I C -0.790 175.423 176.117 0.160 0.000 1.007 101 I CA -0.698 60.743 61.300 0.235 0.000 1.142 101 I CB 0.618 38.741 38.000 0.204 0.000 1.289 101 I HN 0.030 nan 8.210 nan 0.000 0.453 102 F N 3.790 123.987 119.950 0.412 0.000 2.411 102 F HA 0.465 4.992 4.527 0.000 0.000 0.352 102 F C 0.669 176.774 175.800 0.508 0.000 1.123 102 F CA -0.645 57.635 58.000 0.466 0.000 1.044 102 F CB 1.952 41.206 39.000 0.423 0.000 1.135 102 F HN 0.298 nan 8.300 nan 0.000 0.461 103 T N 1.616 116.481 114.554 0.519 0.000 2.841 103 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 103 T C -0.581 174.165 174.700 0.078 0.000 0.991 103 T CA -0.938 61.365 62.100 0.338 0.000 0.966 103 T CB 0.857 69.855 68.868 0.215 0.000 0.962 103 T HN 0.584 nan 8.240 nan 0.000 0.438 104 D N 3.260 123.549 120.400 -0.184 0.000 2.440 104 D HA 0.209 4.849 4.640 -0.000 0.000 0.269 104 D C 1.385 177.596 176.300 -0.148 0.000 1.249 104 D CA -0.630 53.133 54.000 -0.395 0.000 1.055 104 D CB 0.713 41.005 40.800 -0.846 0.000 1.104 104 D HN 0.705 nan 8.370 nan 0.000 0.561 105 K N -1.124 119.190 120.400 -0.142 0.000 2.228 105 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 105 K C 0.472 177.047 176.600 -0.041 0.000 1.051 105 K CA 0.961 57.208 56.287 -0.067 0.000 0.960 105 K CB -0.078 32.386 32.500 -0.059 0.000 0.743 105 K HN 0.276 nan 8.250 nan 0.000 0.458 106 D N 0.761 121.133 120.400 -0.047 0.000 2.328 106 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 106 D C -0.207 176.097 176.300 0.006 0.000 1.072 106 D CA 0.109 54.100 54.000 -0.015 0.000 0.850 106 D CB 0.108 40.903 40.800 -0.008 0.000 0.922 106 D HN 0.261 nan 8.370 nan 0.000 0.516 107 N N 0.816 119.520 118.700 0.006 0.000 2.948 107 N HA -0.153 4.587 4.740 -0.000 0.000 0.239 107 N C -0.603 174.956 175.510 0.082 0.000 0.954 107 N CA 0.275 53.348 53.050 0.038 0.000 0.941 107 N CB -1.116 37.388 38.487 0.028 0.000 1.101 107 N HN 0.162 nan 8.380 nan 0.000 0.579 108 N N 1.146 119.913 118.700 0.112 0.000 2.441 108 N HA 0.076 4.816 4.740 -0.000 0.000 0.251 108 N C -0.183 175.550 175.510 0.372 0.000 1.242 108 N CA 0.591 53.772 53.050 0.218 0.000 0.898 108 N CB 0.596 39.257 38.487 0.290 0.000 1.100 108 N HN 0.404 nan 8.380 nan 0.000 0.443 109 Q N 0.946 120.932 119.800 0.311 0.000 2.372 109 Q HA 0.581 4.921 4.340 -0.000 0.000 0.273 109 Q C -1.107 174.947 176.000 0.089 0.000 1.078 109 Q CA -0.559 55.422 55.803 0.297 0.000 0.806 109 Q CB 2.009 30.845 28.738 0.164 0.000 1.332 109 Q HN 0.512 nan 8.270 nan 0.000 0.435 110 I N 1.784 122.372 120.570 0.030 0.000 2.466 110 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 110 I C -0.798 175.267 176.117 -0.088 0.000 1.026 110 I CA -0.469 60.703 61.300 -0.215 0.000 1.078 110 I CB 2.376 40.056 38.000 -0.534 0.000 1.249 110 I HN 0.473 nan 8.210 nan 0.000 0.429 111 T N 6.131 120.565 114.554 -0.200 0.000 2.807 111 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 111 T C -0.684 173.891 174.700 -0.207 0.000 0.993 111 T CA -0.310 61.764 62.100 -0.042 0.000 0.970 111 T CB 0.671 69.563 68.868 0.040 0.000 0.950 111 T HN 0.114 nan 8.240 nan 0.000 0.441 112 F N 2.967 123.154 119.950 0.394 0.000 2.388 112 F HA 0.516 5.043 4.527 -0.000 0.000 0.358 112 F C -0.210 175.824 175.800 0.389 0.000 1.122 112 F CA -1.158 57.089 58.000 0.413 0.000 1.056 112 F CB 0.825 40.157 39.000 0.554 0.000 1.155 112 F HN 0.468 nan 8.300 nan 0.000 0.461 113 F N 5.284 125.387 119.950 0.254 0.000 2.405 113 F HA 0.515 5.041 4.527 -0.000 0.000 0.355 113 F C -0.758 175.115 175.800 0.122 0.000 1.121 113 F CA -1.284 56.780 58.000 0.105 0.000 1.112 113 F CB 0.885 39.929 39.000 0.074 0.000 1.126 113 F HN 0.293 nan 8.300 nan 0.000 0.481 114 L N 8.527 129.334 121.223 -0.693 0.000 2.278 114 L HA 0.138 4.478 4.340 -0.000 0.000 0.287 114 L C 0.457 176.904 176.870 -0.705 0.000 1.072 114 L CA 0.080 54.621 54.840 -0.498 0.000 0.819 114 L CB 0.471 42.215 42.059 -0.526 0.000 1.176 114 L HN 0.900 nan 8.230 nan 0.000 0.435 115 W N 6.048 127.114 121.300 -0.389 0.000 2.378 115 W HA -0.020 4.640 4.660 -0.000 0.000 0.313 115 W C 1.307 177.730 176.519 -0.161 0.000 1.197 115 W CA 1.425 58.653 57.345 -0.194 0.000 1.304 115 W CB 0.007 29.478 29.460 0.019 0.000 1.148 115 W HN 0.850 nan 8.180 nan 0.000 0.494 116 G N 1.134 109.895 108.800 -0.066 0.000 2.665 116 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.326 116 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.326 116 G C 1.084 175.829 174.900 -0.258 0.000 1.231 116 G CA 1.842 46.850 45.100 -0.152 0.000 0.992 116 G HN 0.773 nan 8.290 nan 0.000 0.549 117 A N 0.131 122.798 122.820 -0.256 0.000 2.070 117 A HA 0.371 4.691 4.320 -0.000 0.000 0.220 117 A C 2.867 180.218 177.584 -0.388 0.000 1.159 117 A CA 2.602 54.535 52.037 -0.174 0.000 0.656 117 A CB -0.821 18.093 19.000 -0.143 0.000 0.800 117 A HN 2.175 nan 8.150 nan 0.000 0.453 118 A N 1.002 123.409 122.820 -0.688 0.000 2.186 118 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 118 A C 1.955 179.023 177.584 -0.860 0.000 1.159 118 A CA 1.667 53.119 52.037 -0.976 0.000 0.680 118 A CB -0.604 17.475 19.000 -1.534 0.000 0.787 118 A HN 0.779 nan 8.150 nan 0.000 0.467 119 K N -0.980 119.021 120.400 -0.666 0.000 2.281 119 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 119 K C 1.333 177.773 176.600 -0.268 0.000 1.046 119 K CA 1.608 57.802 56.287 -0.156 0.000 0.938 119 K CB -0.501 31.924 32.500 -0.125 0.000 0.737 119 K HN 0.606 nan 8.250 nan 0.000 0.458 120 H N -0.381 118.501 119.070 -0.314 0.000 2.502 120 H HA -0.033 4.523 4.556 -0.000 0.000 0.283 120 H C 1.311 176.371 175.328 -0.447 0.000 1.015 120 H CA 1.063 56.852 56.048 -0.431 0.000 1.298 120 H CB -0.202 29.160 29.762 -0.666 0.000 1.411 120 H HN 0.341 nan 8.280 nan 0.000 0.556 121 Y N 2.195 122.352 120.300 -0.238 0.000 2.193 121 Y HA -0.261 4.288 4.550 -0.000 0.000 0.285 121 Y C 2.598 178.455 175.900 -0.070 0.000 1.166 121 Y CA 1.450 59.358 58.100 -0.319 0.000 1.181 121 Y CB 0.019 38.288 38.460 -0.318 0.000 0.976 121 Y HN 0.241 nan 8.280 nan 0.000 0.520 122 K N 0.930 121.425 120.400 0.159 0.000 2.362 122 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 122 K C 0.627 177.278 176.600 0.085 0.000 1.046 122 K CA 1.742 58.117 56.287 0.146 0.000 0.952 122 K CB -0.308 32.272 32.500 0.133 0.000 0.753 122 K HN 0.458 nan 8.250 nan 0.000 0.466 123 E N 0.926 121.138 120.200 0.019 0.000 2.474 123 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 123 E C 0.158 176.752 176.600 -0.009 0.000 1.039 123 E CA -0.171 56.228 56.400 -0.002 0.000 0.881 123 E CB 0.119 29.803 29.700 -0.026 0.000 0.970 123 E HN 0.159 nan 8.360 nan 0.000 0.486 124 L N 0.879 122.114 121.223 0.021 0.000 2.332 124 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 124 L C 0.017 177.077 176.870 0.316 0.000 1.016 124 L CA -1.091 53.804 54.840 0.092 0.000 0.809 124 L CB 1.098 43.138 42.059 -0.032 0.000 1.280 124 L HN 0.027 nan 8.230 nan 0.000 0.447 125 N N 0.602 119.481 118.700 0.299 0.000 2.229 125 N HA 0.463 5.203 4.740 -0.000 0.000 0.298 125 N C -2.677 172.960 175.510 0.212 0.000 1.114 125 N CA -1.089 52.091 53.050 0.218 0.000 0.776 125 N CB 2.348 40.880 38.487 0.074 0.000 1.501 125 N HN 0.339 nan 8.380 nan 0.000 0.474 126 P HA 0.248 nan 4.420 nan 0.000 0.271 126 P C -2.485 174.712 177.300 -0.171 0.000 1.218 126 P CA -0.675 62.396 63.100 -0.049 0.000 0.780 126 P CB 0.034 31.628 31.700 -0.177 0.000 0.901 127 P HA 0.169 nan 4.420 nan 0.000 0.277 127 P C -0.439 176.507 177.300 -0.590 0.000 1.271 127 P CA -0.426 62.452 63.100 -0.370 0.000 0.795 127 P CB 0.475 31.983 31.700 -0.320 0.000 1.101 128 N N -0.352 118.144 118.700 -0.340 0.000 2.483 128 N HA 0.138 4.878 4.740 -0.000 0.000 0.264 128 N C -0.563 174.740 175.510 -0.345 0.000 1.197 128 N CA 0.074 52.970 53.050 -0.256 0.000 0.927 128 N CB -0.211 38.221 38.487 -0.091 0.000 1.065 128 N HN 0.287 nan 8.380 nan 0.000 0.461 129 F N 0.773 120.751 119.950 0.046 0.000 2.399 129 F HA 0.309 4.835 4.527 -0.000 0.000 0.334 129 F C 1.046 176.878 175.800 0.053 0.000 1.097 129 F CA -0.717 57.318 58.000 0.058 0.000 1.076 129 F CB 1.082 40.123 39.000 0.069 0.000 1.162 129 F HN 0.467 nan 8.300 nan 0.000 0.495 130 N N -0.499 118.343 118.700 0.237 0.000 2.238 130 N HA 0.063 4.803 4.740 -0.000 0.000 0.222 130 N C -0.511 175.084 175.510 0.142 0.000 1.133 130 N CA -0.123 53.017 53.050 0.150 0.000 0.854 130 N CB 0.451 38.997 38.487 0.099 0.000 1.041 130 N HN 0.620 nan 8.380 nan 0.000 0.510 131 T N -2.642 112.018 114.554 0.176 0.000 2.934 131 T HA 0.281 4.631 4.350 -0.000 0.000 0.283 131 T C 1.038 175.813 174.700 0.125 0.000 1.005 131 T CA -0.703 61.479 62.100 0.135 0.000 1.041 131 T CB 1.865 70.813 68.868 0.133 0.000 1.042 131 T HN -0.015 nan 8.240 nan 0.000 0.505 132 E N 0.308 120.579 120.200 0.118 0.000 2.110 132 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 132 E C 0.280 176.982 176.600 0.169 0.000 0.988 132 E CA 1.037 57.522 56.400 0.142 0.000 0.804 132 E CB -0.025 29.767 29.700 0.152 0.000 0.745 132 E HN 0.579 nan 8.360 nan 0.000 0.458 133 I N 0.675 121.339 120.570 0.157 0.000 2.619 133 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 133 I C -0.978 175.194 176.117 0.093 0.000 1.100 133 I CA -0.838 60.568 61.300 0.177 0.000 1.043 133 I CB 2.744 40.883 38.000 0.232 0.000 1.239 133 I HN -0.270 nan 8.210 nan 0.000 0.420 134 V N 4.538 124.479 119.914 0.044 0.000 2.357 134 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 134 V C -0.669 175.448 176.094 0.038 0.000 1.018 134 V CA -0.569 61.659 62.300 -0.119 0.000 0.841 134 V CB 1.249 32.808 31.823 -0.440 0.000 0.991 134 V HN 0.627 nan 8.190 nan 0.000 0.437 135 H N 5.454 124.517 119.070 -0.010 0.000 2.519 135 H HA 0.640 5.196 4.556 0.000 0.000 0.316 135 H C -0.757 174.609 175.328 0.063 0.000 1.065 135 H CA -0.484 55.602 56.048 0.063 0.000 1.264 135 H CB 1.071 30.859 29.762 0.044 0.000 1.413 135 H HN 0.586 nan 8.280 nan 0.000 0.465 136 I N 5.542 125.868 120.570 -0.407 0.000 2.354 136 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 136 I C 0.138 176.125 176.117 -0.218 0.000 1.007 136 I CA -0.372 60.829 61.300 -0.164 0.000 1.167 136 I CB 1.169 39.199 38.000 0.051 0.000 1.320 136 I HN 0.714 nan 8.210 nan 0.000 0.458 137 A N 4.204 126.936 122.820 -0.148 0.000 2.889 137 A HA 0.772 5.092 4.320 -0.000 0.000 0.235 137 A C 0.270 177.852 177.584 -0.003 0.000 1.307 137 A CA -0.451 51.536 52.037 -0.082 0.000 0.917 137 A CB 0.405 19.427 19.000 0.036 0.000 1.546 137 A HN 0.630 nan 8.150 nan 0.000 0.472 138 T N -2.238 112.323 114.554 0.012 0.000 2.937 138 T HA 0.498 4.848 4.350 -0.000 0.000 0.316 138 T C 0.613 175.154 174.700 -0.265 0.000 1.079 138 T CA 0.537 62.641 62.100 0.006 0.000 1.131 138 T CB 0.885 69.829 68.868 0.127 0.000 1.000 138 T HN 2.149 nan 8.240 nan 0.000 0.549 139 G N 1.653 110.253 108.800 -0.333 0.000 2.492 139 G HA2 0.243 4.203 3.960 -0.000 0.000 0.065 139 G HA3 0.243 4.203 3.960 -0.000 0.000 0.065 139 G C -1.669 173.156 174.900 -0.126 0.000 0.956 139 G CA -0.262 44.434 45.100 -0.674 0.000 1.223 139 G HN 0.929 nan 8.290 nan 0.000 0.511 140 D N 1.042 121.290 120.400 -0.253 0.000 2.414 140 D HA 0.645 5.285 4.640 -0.000 0.000 0.232 140 D C -1.373 174.933 176.300 0.010 0.000 1.070 140 D CA -1.854 52.180 54.000 0.056 0.000 0.839 140 D CB 2.677 43.494 40.800 0.029 0.000 1.079 140 D HN -0.032 nan 8.370 nan 0.000 0.521 141 P HA -0.205 nan 4.420 nan 0.000 0.216 141 P C 1.095 178.334 177.300 -0.101 0.000 1.153 141 P CA 0.844 63.828 63.100 -0.192 0.000 0.858 141 P CB 0.153 31.406 31.700 -0.745 0.000 0.789 142 E N -0.947 119.221 120.200 -0.054 0.000 2.077 142 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 142 E C 1.907 178.527 176.600 0.035 0.000 0.989 142 E CA 1.079 57.471 56.400 -0.012 0.000 0.800 142 E CB -0.783 28.930 29.700 0.021 0.000 0.746 142 E HN 0.166 nan 8.360 nan 0.000 0.452 143 F N 1.954 121.880 119.950 -0.040 0.000 2.171 143 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 143 F C 1.843 177.615 175.800 -0.047 0.000 1.090 143 F CA 1.937 59.922 58.000 -0.025 0.000 1.293 143 F CB -0.306 38.677 39.000 -0.029 0.000 1.013 143 F HN 0.057 nan 8.300 nan 0.000 0.486 144 N N 0.079 118.791 118.700 0.020 0.000 2.120 144 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 144 N C 1.791 177.203 175.510 -0.163 0.000 1.024 144 N CA 1.069 54.090 53.050 -0.048 0.000 0.852 144 N CB -0.248 38.282 38.487 0.072 0.000 1.003 144 N HN 0.234 nan 8.380 nan 0.000 0.424 145 L N 2.116 123.255 121.223 -0.140 0.000 2.042 145 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 145 L C 1.803 178.534 176.870 -0.233 0.000 1.076 145 L CA 1.741 56.467 54.840 -0.190 0.000 0.749 145 L CB -0.385 41.596 42.059 -0.130 0.000 0.893 145 L HN -0.002 nan 8.230 nan 0.000 0.432 146 K N -1.265 118.991 120.400 -0.241 0.000 2.063 146 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 146 K C 2.121 178.568 176.600 -0.256 0.000 1.048 146 K CA 1.807 57.937 56.287 -0.261 0.000 0.928 146 K CB -0.597 31.716 32.500 -0.312 0.000 0.713 146 K HN 0.463 nan 8.250 nan 0.000 0.442 147 C N 0.445 119.552 119.300 -0.321 0.000 2.432 147 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 147 C C 2.934 177.892 174.990 -0.053 0.000 1.249 147 C CA 0.898 59.842 59.018 -0.123 0.000 1.725 147 C CB -0.953 26.711 27.740 -0.126 0.000 2.028 147 C HN 0.561 nan 8.230 nan 0.000 0.477 148 A N 0.401 123.139 122.820 -0.136 0.000 1.930 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 148 A C 2.146 179.691 177.584 -0.065 0.000 1.175 148 A CA 1.601 53.580 52.037 -0.098 0.000 0.627 148 A CB -0.440 18.441 19.000 -0.198 0.000 0.815 148 A HN 0.699 nan 8.150 nan 0.000 0.443 149 K N -0.554 119.707 120.400 -0.231 0.000 2.148 149 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 149 K C 2.153 178.732 176.600 -0.034 0.000 1.050 149 K CA 1.472 57.565 56.287 -0.324 0.000 0.942 149 K CB -0.070 32.139 32.500 -0.485 0.000 0.724 149 K HN 0.489 nan 8.250 nan 0.000 0.446 150 K N 0.592 120.991 120.400 -0.002 0.000 2.076 150 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 150 K C 2.009 178.700 176.600 0.152 0.000 1.051 150 K CA 1.016 57.342 56.287 0.066 0.000 0.949 150 K CB 0.029 32.559 32.500 0.049 0.000 0.726 150 K HN 0.086 nan 8.250 nan 0.000 0.443 151 A N 0.169 123.111 122.820 0.204 0.000 1.970 151 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 151 A C 0.583 178.286 177.584 0.198 0.000 1.170 151 A CA 0.344 52.515 52.037 0.224 0.000 0.645 151 A CB -0.489 18.604 19.000 0.154 0.000 0.816 151 A HN 0.437 nan 8.150 nan 0.000 0.447 152 Y N 0.706 121.062 120.300 0.093 0.000 2.620 152 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 152 Y C 1.435 177.383 175.900 0.081 0.000 1.186 152 Y CA 0.744 58.902 58.100 0.096 0.000 1.467 152 Y CB 0.230 38.793 38.460 0.171 0.000 1.262 152 Y HN 0.552 nan 8.280 nan 0.000 0.550 153 G N 3.857 112.350 108.800 -0.512 0.000 2.179 153 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.260 153 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.260 153 G C 0.712 175.538 174.900 -0.123 0.000 0.977 153 G CA 0.730 45.626 45.100 -0.340 0.000 0.641 153 G HN 0.737 nan 8.290 nan 0.000 0.533 154 N N 0.101 118.771 118.700 -0.050 0.000 2.979 154 N HA 0.108 4.848 4.740 -0.000 0.000 0.247 154 N C 0.455 175.988 175.510 0.038 0.000 1.012 154 N CA 1.099 54.157 53.050 0.014 0.000 1.061 154 N CB 0.116 38.641 38.487 0.063 0.000 1.677 154 N HN 0.488 nan 8.380 nan 0.000 0.558 155 N N 0.297 119.041 118.700 0.074 0.000 2.466 155 N HA 0.397 5.137 4.740 -0.000 0.000 0.294 155 N C -0.906 174.649 175.510 0.076 0.000 1.129 155 N CA -0.550 52.554 53.050 0.091 0.000 0.931 155 N CB 1.931 40.486 38.487 0.114 0.000 1.193 155 N HN 0.098 nan 8.380 nan 0.000 0.500 156 L N 1.205 122.490 121.223 0.103 0.000 2.455 156 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 156 L C -0.477 176.495 176.870 0.170 0.000 1.174 156 L CA -0.421 54.487 54.840 0.112 0.000 0.869 156 L CB 0.280 42.448 42.059 0.183 0.000 1.130 156 L HN 0.250 nan 8.230 nan 0.000 0.474 157 V N 2.894 122.919 119.914 0.185 0.000 2.394 157 V HA 0.285 4.405 4.120 -0.000 0.000 0.282 157 V C 0.214 176.497 176.094 0.315 0.000 1.031 157 V CA -0.300 62.130 62.300 0.216 0.000 0.881 157 V CB 1.564 33.511 31.823 0.207 0.000 0.982 157 V HN 0.806 nan 8.190 nan 0.000 0.451 158 S N 4.941 120.874 115.700 0.389 0.000 2.472 158 S HA 0.803 5.273 4.470 -0.000 0.000 0.303 158 S C -1.288 173.550 174.600 0.396 0.000 1.099 158 S CA -0.432 58.097 58.200 0.548 0.000 1.077 158 S CB 0.990 64.609 63.200 0.699 0.000 1.031 158 S HN 0.565 nan 8.310 nan 0.000 0.487 159 F N 3.571 123.651 119.950 0.217 0.000 2.574 159 F HA 0.629 5.156 4.527 -0.000 0.000 0.313 159 F C -1.421 174.450 175.800 0.118 0.000 1.130 159 F CA -1.142 56.882 58.000 0.041 0.000 0.936 159 F CB 2.069 41.076 39.000 0.012 0.000 1.219 159 F HN 0.599 nan 8.300 nan 0.000 0.445 160 D N 7.953 128.013 120.400 -0.567 0.000 2.381 160 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 160 D C -2.182 173.713 176.300 -0.674 0.000 1.297 160 D CA -1.856 51.866 54.000 -0.463 0.000 0.931 160 D CB 1.762 42.511 40.800 -0.085 0.000 1.334 160 D HN 0.230 nan 8.370 nan 0.000 0.535 161 P HA 0.015 nan 4.420 nan 0.000 0.218 161 P C 1.114 178.295 177.300 -0.197 0.000 1.149 161 P CA 1.501 64.215 63.100 -0.643 0.000 0.817 161 P CB 0.253 31.538 31.700 -0.692 0.000 0.785 162 G N 0.757 109.450 108.800 -0.179 0.000 2.611 162 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 162 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 162 G C 0.937 175.830 174.900 -0.010 0.000 1.233 162 G CA 0.659 45.719 45.100 -0.066 0.000 0.993 162 G HN 0.328 nan 8.290 nan 0.000 0.553 163 Q N 0.232 120.036 119.800 0.006 0.000 2.435 163 Q HA 0.033 4.373 4.340 -0.000 0.000 0.207 163 Q C 1.746 177.778 176.000 0.053 0.000 0.956 163 Q CA 0.900 56.713 55.803 0.016 0.000 0.917 163 Q CB 0.029 28.752 28.738 -0.024 0.000 0.997 163 Q HN 0.563 nan 8.270 nan 0.000 0.497 164 D N 0.520 120.980 120.400 0.099 0.000 2.312 164 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 164 D C 1.602 178.067 176.300 0.275 0.000 0.964 164 D CA 0.238 54.349 54.000 0.185 0.000 0.877 164 D CB 0.041 41.015 40.800 0.290 0.000 0.924 164 D HN 0.113 nan 8.370 nan 0.000 0.515 165 L N 1.334 122.669 121.223 0.187 0.000 2.030 165 L HA -0.196 4.144 4.340 -0.000 0.000 0.222 165 L C -0.924 176.074 176.870 0.214 0.000 1.082 165 L CA 2.182 57.126 54.840 0.174 0.000 0.785 165 L CB -1.501 40.580 42.059 0.037 0.000 0.895 165 L HN 0.046 nan 8.230 nan 0.000 0.439 166 P HA -0.172 nan 4.420 nan 0.000 0.223 166 P C 1.256 178.602 177.300 0.076 0.000 1.144 166 P CA 1.295 64.444 63.100 0.082 0.000 0.783 166 P CB -0.102 31.628 31.700 0.048 0.000 0.771 167 Q N -2.334 117.521 119.800 0.091 0.000 2.331 167 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 167 Q C 0.044 175.995 176.000 -0.081 0.000 0.944 167 Q CA 0.359 56.146 55.803 -0.026 0.000 0.892 167 Q CB -0.176 28.498 28.738 -0.105 0.000 0.983 167 Q HN 0.344 nan 8.270 nan 0.000 0.482 168 Y N 1.650 121.958 120.300 0.013 0.000 2.402 168 Y HA 0.022 4.572 4.550 -0.000 0.000 0.333 168 Y C 0.849 176.740 175.900 -0.014 0.000 1.076 168 Y CA -0.650 57.457 58.100 0.011 0.000 1.299 168 Y CB 0.645 39.132 38.460 0.045 0.000 1.197 168 Y HN -0.019 nan 8.280 nan 0.000 0.517 169 S N 2.653 118.400 115.700 0.078 0.000 2.600 169 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 169 S C 1.402 176.028 174.600 0.044 0.000 1.325 169 S CA -0.692 57.529 58.200 0.036 0.000 1.002 169 S CB 1.139 64.339 63.200 0.000 0.000 0.921 169 S HN 0.865 nan 8.310 nan 0.000 0.554 170 K N 0.955 121.350 120.400 -0.009 0.000 2.020 170 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 170 K C 1.697 178.264 176.600 -0.054 0.000 1.050 170 K CA 2.114 58.367 56.287 -0.057 0.000 0.929 170 K CB -0.477 31.976 32.500 -0.080 0.000 0.714 170 K HN 0.702 nan 8.250 nan 0.000 0.443 171 E N 0.674 120.855 120.200 -0.032 0.000 2.065 171 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 171 E C 1.969 178.568 176.600 -0.002 0.000 1.016 171 E CA 2.202 58.588 56.400 -0.022 0.000 0.818 171 E CB -0.231 29.460 29.700 -0.015 0.000 0.749 171 E HN 0.405 nan 8.360 nan 0.000 0.453 172 M N -0.228 119.390 119.600 0.029 0.000 2.175 172 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 172 M C 1.953 178.334 176.300 0.134 0.000 1.063 172 M CA 1.021 56.364 55.300 0.071 0.000 1.119 172 M CB 0.060 32.706 32.600 0.077 0.000 1.377 172 M HN 0.225 nan 8.290 nan 0.000 0.415 173 L N 0.611 121.919 121.223 0.142 0.000 2.056 173 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 173 L C 2.090 178.937 176.870 -0.038 0.000 1.078 173 L CA 1.490 56.361 54.840 0.050 0.000 0.749 173 L CB -0.998 41.058 42.059 -0.005 0.000 0.901 173 L HN 0.387 nan 8.230 nan 0.000 0.433 174 L N -0.128 121.049 121.223 -0.077 0.000 2.013 174 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 174 L C 2.490 179.345 176.870 -0.026 0.000 1.073 174 L CA 2.299 57.085 54.840 -0.090 0.000 0.753 174 L CB -0.998 41.005 42.059 -0.095 0.000 0.890 174 L HN 0.486 nan 8.230 nan 0.000 0.432 175 E N -0.577 119.620 120.200 -0.006 0.000 2.077 175 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 175 E C 2.180 178.808 176.600 0.047 0.000 0.989 175 E CA 1.478 57.898 56.400 0.033 0.000 0.800 175 E CB -0.456 29.253 29.700 0.015 0.000 0.746 175 E HN 0.512 nan 8.360 nan 0.000 0.452 176 I N 0.594 121.125 120.570 -0.064 0.000 2.315 176 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 176 I C 1.959 177.965 176.117 -0.184 0.000 1.117 176 I CA 1.189 62.363 61.300 -0.210 0.000 1.404 176 I CB -0.395 37.327 38.000 -0.463 0.000 1.071 176 I HN 0.255 nan 8.210 nan 0.000 0.419 177 I N 0.710 121.231 120.570 -0.082 0.000 2.286 177 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 177 I C 2.188 178.262 176.117 -0.072 0.000 1.115 177 I CA 1.070 62.378 61.300 0.014 0.000 1.392 177 I CB -0.356 37.719 38.000 0.125 0.000 1.065 177 I HN 0.245 nan 8.210 nan 0.000 0.418 178 E N -0.069 120.061 120.200 -0.117 0.000 2.338 178 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 178 E C 0.832 176.969 176.600 -0.771 0.000 1.007 178 E CA 0.774 56.996 56.400 -0.297 0.000 0.849 178 E CB -0.062 29.505 29.700 -0.222 0.000 0.774 178 E HN 0.654 nan 8.360 nan 0.000 0.506 179 H N -0.052 118.650 119.070 -0.613 0.000 2.469 179 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 179 H C -0.247 174.628 175.328 -0.756 0.000 1.106 179 H CA 0.094 55.476 56.048 -1.109 0.000 1.055 179 H CB 0.608 30.062 29.762 -0.513 0.000 1.618 179 H HN -0.115 nan 8.280 nan 0.000 0.559 180 T N 0.723 115.038 114.554 -0.400 0.000 2.824 180 T HA 0.182 4.532 4.350 -0.000 0.000 0.282 180 T C 1.080 175.810 174.700 0.050 0.000 0.993 180 T CA -0.664 61.412 62.100 -0.039 0.000 0.967 180 T CB 2.007 70.912 68.868 0.062 0.000 0.960 180 T HN 0.363 nan 8.240 nan 0.000 0.441 181 N N 1.344 120.094 118.700 0.082 0.000 2.333 181 N HA 0.098 4.837 4.740 -0.000 0.000 0.183 181 N C -0.283 175.034 175.510 -0.322 0.000 1.030 181 N CA 0.833 53.794 53.050 -0.149 0.000 0.867 181 N CB 0.240 38.515 38.487 -0.354 0.000 1.027 181 N HN 0.441 nan 8.380 nan 0.000 0.435 182 F N 1.289 121.260 119.950 0.035 0.000 2.426 182 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 182 F C -0.121 175.646 175.800 -0.057 0.000 1.124 182 F CA -0.946 56.993 58.000 -0.102 0.000 1.008 182 F CB 1.392 40.313 39.000 -0.132 0.000 1.139 182 F HN -0.148 nan 8.300 nan 0.000 0.452 183 L N 5.012 126.226 121.223 -0.014 0.000 2.305 183 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 183 L C -1.606 175.152 176.870 -0.185 0.000 1.013 183 L CA -0.628 54.224 54.840 0.020 0.000 0.819 183 L CB 0.321 42.410 42.059 0.051 0.000 1.227 183 L HN 0.371 nan 8.230 nan 0.000 0.417 184 F N 5.878 125.784 119.950 -0.075 0.000 2.469 184 F HA 0.743 5.269 4.527 -0.000 0.000 0.332 184 F C 0.131 175.831 175.800 -0.166 0.000 1.103 184 F CA -0.361 57.562 58.000 -0.129 0.000 0.979 184 F CB 1.793 40.733 39.000 -0.099 0.000 1.137 184 F HN 0.320 nan 8.300 nan 0.000 0.463 185 M N 2.733 122.348 119.600 0.026 0.000 2.413 185 M HA 0.250 4.730 4.480 -0.000 0.000 0.287 185 M C -0.831 175.460 176.300 -0.014 0.000 1.186 185 M CA -1.079 54.215 55.300 -0.011 0.000 0.927 185 M CB 2.441 35.041 32.600 -0.001 0.000 1.715 185 M HN 0.671 nan 8.290 nan 0.000 0.478 186 N N 1.999 120.696 118.700 -0.005 0.000 2.288 186 N HA 0.083 4.823 4.740 -0.000 0.000 0.237 186 N C 0.337 175.887 175.510 0.067 0.000 1.311 186 N CA 0.008 53.057 53.050 -0.001 0.000 0.909 186 N CB 0.649 39.133 38.487 -0.004 0.000 1.167 186 N HN 0.726 nan 8.380 nan 0.000 0.476 187 K N -0.816 119.627 120.400 0.071 0.000 2.063 187 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 187 K C 1.849 178.569 176.600 0.201 0.000 1.048 187 K CA 1.491 57.866 56.287 0.146 0.000 0.928 187 K CB -0.347 32.213 32.500 0.101 0.000 0.713 187 K HN 0.730 nan 8.250 nan 0.000 0.442 188 H N 0.381 119.488 119.070 0.061 0.000 2.357 188 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 188 H C 1.602 176.948 175.328 0.031 0.000 1.082 188 H CA 2.125 58.195 56.048 0.037 0.000 1.342 188 H CB 0.231 30.002 29.762 0.013 0.000 1.389 188 H HN 0.307 nan 8.280 nan 0.000 0.511 189 E N -0.358 119.933 120.200 0.151 0.000 2.058 189 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 189 E C 1.888 178.508 176.600 0.034 0.000 0.997 189 E CA 1.269 57.708 56.400 0.065 0.000 0.801 189 E CB -0.281 29.451 29.700 0.053 0.000 0.746 189 E HN 0.504 nan 8.360 nan 0.000 0.450 190 F N 2.012 121.923 119.950 -0.066 0.000 2.134 190 F HA -0.169 4.358 4.527 0.000 0.000 0.299 190 F C 1.997 177.770 175.800 -0.045 0.000 1.097 190 F CA 1.584 59.535 58.000 -0.082 0.000 1.264 190 F CB -0.035 38.900 39.000 -0.108 0.000 1.001 190 F HN -0.095 nan 8.300 nan 0.000 0.479 191 E N -0.034 120.063 120.200 -0.171 0.000 2.077 191 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 191 E C 2.393 178.830 176.600 -0.272 0.000 0.989 191 E CA 1.262 57.499 56.400 -0.272 0.000 0.800 191 E CB -0.185 29.435 29.700 -0.134 0.000 0.746 191 E HN 0.366 nan 8.360 nan 0.000 0.452 192 R N -0.015 120.341 120.500 -0.241 0.000 2.062 192 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 192 R C 2.238 178.445 176.300 -0.155 0.000 1.136 192 R CA 1.296 57.275 56.100 -0.202 0.000 0.948 192 R CB -0.191 30.000 30.300 -0.182 0.000 0.845 192 R HN 0.146 nan 8.270 nan 0.000 0.430 193 A N -0.055 122.686 122.820 -0.132 0.000 1.930 193 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 193 A C 2.155 179.665 177.584 -0.124 0.000 1.175 193 A CA 1.811 53.794 52.037 -0.091 0.000 0.627 193 A CB -0.434 18.564 19.000 -0.004 0.000 0.815 193 A HN 0.392 nan 8.150 nan 0.000 0.443 194 S N 0.188 115.783 115.700 -0.176 0.000 2.382 194 S HA -0.174 4.295 4.470 -0.000 0.000 0.228 194 S C 2.009 176.516 174.600 -0.156 0.000 1.027 194 S CA 1.147 59.246 58.200 -0.168 0.000 0.991 194 S CB -0.506 62.458 63.200 -0.394 0.000 0.823 194 S HN 0.751 nan 8.310 nan 0.000 0.469 195 N N 1.324 119.924 118.700 -0.166 0.000 2.120 195 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 195 N C 1.807 177.247 175.510 -0.116 0.000 1.024 195 N CA 0.898 53.873 53.050 -0.124 0.000 0.852 195 N CB -0.215 38.201 38.487 -0.119 0.000 1.003 195 N HN 0.340 nan 8.380 nan 0.000 0.424 196 L N 0.863 122.006 121.223 -0.133 0.000 1.989 196 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 196 L C 2.190 178.953 176.870 -0.178 0.000 1.071 196 L CA 1.146 55.907 54.840 -0.132 0.000 0.749 196 L CB -0.215 41.767 42.059 -0.128 0.000 0.890 196 L HN 0.220 nan 8.230 nan 0.000 0.431 197 L N -1.270 119.784 121.223 -0.281 0.000 2.492 197 L HA -0.052 4.288 4.340 -0.000 0.000 0.223 197 L C 0.995 177.695 176.870 -0.284 0.000 1.132 197 L CA 0.357 54.906 54.840 -0.485 0.000 0.850 197 L CB -0.442 40.945 42.059 -1.120 0.000 0.966 197 L HN 0.463 nan 8.230 nan 0.000 0.454 198 N N -0.419 118.211 118.700 -0.116 0.000 2.754 198 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 198 N C -0.248 175.374 175.510 0.187 0.000 1.093 198 N CA -0.197 52.861 53.050 0.013 0.000 0.699 198 N CB -0.696 37.802 38.487 0.018 0.000 1.016 198 N HN 0.235 nan 8.380 nan 0.000 0.552 199 F N 0.632 120.461 119.950 -0.202 0.000 2.425 199 F HA 0.381 4.908 4.527 -0.000 0.000 0.331 199 F C 1.085 176.793 175.800 -0.152 0.000 1.085 199 F CA -0.805 57.032 58.000 -0.271 0.000 1.028 199 F CB 1.257 39.881 39.000 -0.626 0.000 1.177 199 F HN 0.010 nan 8.300 nan 0.000 0.487 200 E N 1.720 121.921 120.200 0.002 0.000 2.259 200 E HA 0.272 4.622 4.350 -0.000 0.000 0.257 200 E C 0.890 177.564 176.600 0.124 0.000 0.998 200 E CA -0.778 55.654 56.400 0.053 0.000 0.866 200 E CB 2.061 31.754 29.700 -0.011 0.000 1.220 200 E HN 0.571 nan 8.360 nan 0.000 0.415 201 I N 1.096 121.756 120.570 0.150 0.000 2.194 201 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 201 I C 1.590 177.732 176.117 0.043 0.000 1.093 201 I CA 1.312 62.671 61.300 0.098 0.000 1.355 201 I CB -0.138 37.713 38.000 -0.248 0.000 1.046 201 I HN 0.464 nan 8.210 nan 0.000 0.413 202 D N 0.630 121.006 120.400 -0.040 0.000 2.178 202 D HA -0.173 4.466 4.640 -0.000 0.000 0.201 202 D C 1.773 177.964 176.300 -0.181 0.000 0.980 202 D CA 1.142 55.096 54.000 -0.077 0.000 0.842 202 D CB -0.342 40.415 40.800 -0.072 0.000 0.948 202 D HN 0.390 nan 8.370 nan 0.000 0.472 203 D N -0.210 119.970 120.400 -0.367 0.000 2.117 203 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 203 D C 2.043 177.909 176.300 -0.723 0.000 0.987 203 D CA 0.747 54.256 54.000 -0.817 0.000 0.829 203 D CB -0.384 39.415 40.800 -1.669 0.000 0.961 203 D HN 0.379 nan 8.370 nan 0.000 0.460 204 Y N 0.954 121.081 120.300 -0.287 0.000 2.181 204 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 204 Y C 2.534 178.412 175.900 -0.038 0.000 1.146 204 Y CA 0.618 58.715 58.100 -0.005 0.000 1.164 204 Y CB -0.325 38.192 38.460 0.095 0.000 0.982 204 Y HN -0.076 nan 8.280 nan 0.000 0.515 205 L N -0.355 120.918 121.223 0.084 0.000 2.395 205 L HA -0.110 4.230 4.340 -0.000 0.000 0.218 205 L C 1.935 178.806 176.870 0.001 0.000 1.130 205 L CA 0.757 55.628 54.840 0.051 0.000 0.826 205 L CB -0.313 41.774 42.059 0.047 0.000 0.941 205 L HN 0.266 nan 8.230 nan 0.000 0.451 206 E N 0.087 120.253 120.200 -0.057 0.000 2.265 206 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 206 E C 1.992 178.572 176.600 -0.034 0.000 0.996 206 E CA 0.917 57.278 56.400 -0.064 0.000 0.832 206 E CB 0.165 29.790 29.700 -0.124 0.000 0.756 206 E HN 0.425 nan 8.360 nan 0.000 0.491 207 R N -0.432 120.063 120.500 -0.008 0.000 2.191 207 R HA 0.083 4.423 4.340 -0.000 0.000 0.196 207 R C 0.637 176.950 176.300 0.022 0.000 0.991 207 R CA 0.247 56.350 56.100 0.006 0.000 1.075 207 R CB 0.883 31.203 30.300 0.033 0.000 1.040 207 R HN 0.003 nan 8.270 nan 0.000 0.526 208 V N -1.801 118.144 119.914 0.052 0.000 3.019 208 V HA 0.401 4.521 4.120 -0.000 0.000 0.317 208 V C -0.085 176.017 176.094 0.012 0.000 1.094 208 V CA -0.806 61.517 62.300 0.038 0.000 1.000 208 V CB 2.268 34.130 31.823 0.064 0.000 1.060 208 V HN -0.052 nan 8.190 nan 0.000 0.443 209 D N 1.464 121.833 120.400 -0.051 0.000 2.249 209 D HA 0.336 4.976 4.640 -0.000 0.000 0.205 209 D C 0.687 176.975 176.300 -0.020 0.000 0.962 209 D CA 1.764 55.726 54.000 -0.063 0.000 0.860 209 D CB 0.848 41.546 40.800 -0.170 0.000 0.955 209 D HN 0.991 nan 8.370 nan 0.000 0.505 210 A N 0.634 123.437 122.820 -0.029 0.000 2.465 210 A HA 0.484 4.804 4.320 -0.000 0.000 0.292 210 A C -1.687 175.883 177.584 -0.024 0.000 1.041 210 A CA -0.663 51.398 52.037 0.040 0.000 0.718 210 A CB 1.358 20.456 19.000 0.162 0.000 1.266 210 A HN 0.067 nan 8.150 nan 0.000 0.403 211 L N 3.197 124.414 121.223 -0.009 0.000 2.287 211 L HA 0.834 5.174 4.340 -0.000 0.000 0.287 211 L C -1.431 175.373 176.870 -0.111 0.000 1.022 211 L CA -0.291 54.492 54.840 -0.095 0.000 0.814 211 L CB 0.786 42.786 42.059 -0.098 0.000 1.217 211 L HN 0.503 nan 8.230 nan 0.000 0.420 212 I N 6.092 126.479 120.570 -0.304 0.000 2.382 212 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 212 I C -0.626 175.364 176.117 -0.212 0.000 1.002 212 I CA -0.370 60.755 61.300 -0.293 0.000 1.135 212 I CB 1.841 39.471 38.000 -0.615 0.000 1.288 212 I HN 0.260 nan 8.210 nan 0.000 0.448 213 V N 5.151 124.959 119.914 -0.176 0.000 2.384 213 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 213 V C 0.271 176.251 176.094 -0.189 0.000 1.020 213 V CA -0.608 61.564 62.300 -0.214 0.000 0.850 213 V CB 1.615 33.217 31.823 -0.369 0.000 0.987 213 V HN 0.833 nan 8.190 nan 0.000 0.436 214 T N 1.762 116.197 114.554 -0.198 0.000 2.907 214 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 214 T C -0.011 174.597 174.700 -0.152 0.000 1.004 214 T CA -0.828 61.112 62.100 -0.267 0.000 1.063 214 T CB 1.713 70.338 68.868 -0.405 0.000 0.992 214 T HN 0.653 nan 8.240 nan 0.000 0.483 215 K N 1.476 121.797 120.400 -0.131 0.000 2.706 215 K HA 0.392 4.712 4.320 -0.000 0.000 0.203 215 K C 1.363 177.929 176.600 -0.057 0.000 1.102 215 K CA -0.401 55.845 56.287 -0.068 0.000 1.058 215 K CB 0.474 32.945 32.500 -0.048 0.000 0.779 215 K HN 0.983 nan 8.250 nan 0.000 0.483 216 G N 2.376 111.133 108.800 -0.073 0.000 2.660 216 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.321 216 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.321 216 G C 1.067 175.946 174.900 -0.035 0.000 1.246 216 G CA 1.242 46.312 45.100 -0.049 0.000 1.000 216 G HN 0.417 nan 8.290 nan 0.000 0.550 217 S N 0.202 115.884 115.700 -0.029 0.000 2.507 217 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 217 S C 1.707 176.292 174.600 -0.026 0.000 0.988 217 S CA 1.774 59.957 58.200 -0.028 0.000 0.944 217 S CB -0.014 63.168 63.200 -0.030 0.000 0.762 217 S HN 0.691 nan 8.310 nan 0.000 0.526 218 K N 1.316 121.701 120.400 -0.024 0.000 2.417 218 K HA 0.360 4.679 4.320 -0.000 0.000 0.196 218 K C 1.210 177.797 176.600 -0.022 0.000 1.023 218 K CA 0.271 56.545 56.287 -0.021 0.000 1.122 218 K CB 0.072 32.562 32.500 -0.017 0.000 0.850 218 K HN 0.536 nan 8.250 nan 0.000 0.521 219 G N 1.278 110.065 108.800 -0.021 0.000 2.484 219 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 219 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 219 G C -0.491 174.387 174.900 -0.037 0.000 1.250 219 G CA -0.320 44.776 45.100 -0.006 0.000 0.926 219 G HN 0.350 nan 8.290 nan 0.000 0.581 220 S N -2.305 113.384 115.700 -0.018 0.000 2.688 220 S HA 0.853 5.323 4.470 -0.000 0.000 0.275 220 S C -1.073 173.493 174.600 -0.055 0.000 1.175 220 S CA -0.088 58.072 58.200 -0.066 0.000 0.818 220 S CB 2.143 65.275 63.200 -0.114 0.000 1.157 220 S HN 1.978 nan 8.310 nan 0.000 0.482 221 V N 0.721 120.568 119.914 -0.112 0.000 2.808 221 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 221 V C -1.155 174.792 176.094 -0.244 0.000 1.099 221 V CA -0.623 61.539 62.300 -0.230 0.000 0.920 221 V CB 1.627 33.199 31.823 -0.418 0.000 1.014 221 V HN 0.905 nan 8.190 nan 0.000 0.425 222 I N 3.749 124.179 120.570 -0.233 0.000 2.378 222 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 222 I C -1.250 174.720 176.117 -0.245 0.000 0.992 222 I CA -0.495 60.735 61.300 -0.117 0.000 1.154 222 I CB 1.441 39.496 38.000 0.091 0.000 1.315 222 I HN 0.527 nan 8.210 nan 0.000 0.448 223 Y N 4.065 124.342 120.300 -0.037 0.000 2.331 223 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 223 Y C 0.734 176.638 175.900 0.007 0.000 0.992 223 Y CA -0.618 57.468 58.100 -0.022 0.000 1.121 223 Y CB 1.920 40.347 38.460 -0.054 0.000 1.184 223 Y HN 0.541 nan 8.280 nan 0.000 0.469 224 T N -1.688 112.962 114.554 0.160 0.000 2.926 224 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 224 T C 0.767 175.530 174.700 0.104 0.000 1.054 224 T CA -1.123 61.048 62.100 0.118 0.000 1.015 224 T CB 1.789 70.718 68.868 0.100 0.000 1.167 224 T HN 0.558 nan 8.240 nan 0.000 0.526 225 K N -0.018 120.426 120.400 0.074 0.000 2.173 225 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 225 K C 1.249 177.881 176.600 0.054 0.000 1.046 225 K CA 1.936 58.256 56.287 0.055 0.000 0.929 225 K CB -0.054 32.468 32.500 0.038 0.000 0.720 225 K HN 0.524 nan 8.250 nan 0.000 0.453 226 D N -0.291 120.144 120.400 0.059 0.000 2.259 226 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 226 D C 0.145 176.476 176.300 0.051 0.000 0.961 226 D CA 0.962 54.992 54.000 0.050 0.000 0.878 226 D CB 0.439 41.268 40.800 0.047 0.000 1.009 226 D HN 0.262 nan 8.370 nan 0.000 0.490 227 K N -0.488 119.947 120.400 0.059 0.000 2.522 227 K HA 0.500 4.820 4.320 -0.000 0.000 0.275 227 K C -0.914 175.707 176.600 0.034 0.000 1.006 227 K CA -1.008 55.305 56.287 0.044 0.000 0.890 227 K CB 2.312 34.830 32.500 0.029 0.000 1.475 227 K HN -0.252 nan 8.250 nan 0.000 0.441 228 K N 1.734 122.127 120.400 -0.011 0.000 2.274 228 K HA 0.433 4.753 4.320 -0.000 0.000 0.262 228 K C -1.313 175.208 176.600 -0.132 0.000 0.961 228 K CA -0.630 55.573 56.287 -0.139 0.000 0.833 228 K CB 0.958 33.376 32.500 -0.138 0.000 1.102 228 K HN 0.634 nan 8.250 nan 0.000 0.436 229 I N 4.072 124.540 120.570 -0.170 0.000 2.382 229 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 229 I C -0.339 175.710 176.117 -0.112 0.000 1.002 229 I CA -0.741 60.505 61.300 -0.089 0.000 1.135 229 I CB 1.772 39.759 38.000 -0.021 0.000 1.288 229 I HN 0.567 nan 8.210 nan 0.000 0.448 230 E N 6.677 126.828 120.200 -0.082 0.000 2.194 230 E HA 0.383 4.733 4.350 -0.000 0.000 0.284 230 E C -0.697 175.891 176.600 -0.019 0.000 1.035 230 E CA -0.594 55.765 56.400 -0.069 0.000 0.836 230 E CB 1.827 31.490 29.700 -0.061 0.000 1.070 230 E HN 0.357 nan 8.360 nan 0.000 0.401 231 I N 5.483 126.058 120.570 0.007 0.000 2.336 231 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 231 I C -1.955 174.189 176.117 0.044 0.000 0.991 231 I CA -2.891 58.441 61.300 0.053 0.000 1.227 231 I CB 0.750 38.837 38.000 0.145 0.000 1.366 231 I HN 0.241 nan 8.210 nan 0.000 0.466 232 P HA 0.084 nan 4.420 nan 0.000 0.274 232 P C -0.233 177.089 177.300 0.036 0.000 1.237 232 P CA -0.415 62.697 63.100 0.021 0.000 0.793 232 P CB 1.028 32.734 31.700 0.010 0.000 0.977 233 C N 3.445 122.753 119.300 0.014 0.000 2.637 233 C HA 0.262 4.722 4.460 -0.000 0.000 0.418 233 C C 0.352 175.333 174.990 -0.014 0.000 1.319 233 C CA -0.398 58.625 59.018 0.009 0.000 1.949 233 C CB -1.672 26.059 27.740 -0.015 0.000 2.639 233 C HN 0.305 nan 8.230 nan 0.000 0.594 234 I N 6.266 126.830 120.570 -0.010 0.000 2.336 234 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 234 I C 0.599 176.641 176.117 -0.125 0.000 0.991 234 I CA -0.227 61.045 61.300 -0.045 0.000 1.227 234 I CB 1.079 39.092 38.000 0.023 0.000 1.366 234 I HN 0.682 nan 8.210 nan 0.000 0.466 235 K N 4.527 124.767 120.400 -0.266 0.000 2.472 235 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 235 K C 0.245 176.702 176.600 -0.239 0.000 1.028 235 K CA -0.103 56.015 56.287 -0.282 0.000 1.045 235 K CB 0.741 33.000 32.500 -0.401 0.000 0.902 235 K HN 0.746 nan 8.250 nan 0.000 0.478 236 A N 2.706 125.419 122.820 -0.179 0.000 2.296 236 A HA 0.324 4.644 4.320 -0.000 0.000 0.264 236 A C 1.434 178.922 177.584 -0.160 0.000 1.097 236 A CA 0.202 52.129 52.037 -0.183 0.000 0.811 236 A CB 0.416 19.340 19.000 -0.128 0.000 1.072 236 A HN 0.854 nan 8.150 nan 0.000 0.495 237 G N -0.881 107.824 108.800 -0.157 0.000 2.402 237 G HA2 0.150 4.110 3.960 -0.000 0.000 0.216 237 G HA3 0.150 4.110 3.960 -0.000 0.000 0.216 237 G C 0.589 175.446 174.900 -0.071 0.000 1.162 237 G CA 1.305 46.344 45.100 -0.102 0.000 0.777 237 G HN 0.805 nan 8.290 nan 0.000 0.539 238 K N -0.526 119.835 120.400 -0.065 0.000 2.577 238 K HA 0.262 4.582 4.320 -0.000 0.000 0.267 238 K C -1.561 175.014 176.600 -0.041 0.000 0.979 238 K CA -0.587 55.671 56.287 -0.047 0.000 0.942 238 K CB 1.574 34.055 32.500 -0.033 0.000 1.343 238 K HN -0.082 nan 8.250 nan 0.000 0.436 239 V N 6.532 126.422 119.914 -0.040 0.000 2.439 239 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 239 V C 1.098 177.175 176.094 -0.028 0.000 1.040 239 V CA 0.189 62.468 62.300 -0.035 0.000 1.002 239 V CB 0.710 32.511 31.823 -0.036 0.000 1.000 239 V HN 0.728 nan 8.190 nan 0.000 0.477 240 I N 1.980 122.534 120.570 -0.027 0.000 3.132 240 I HA 0.250 4.420 4.170 -0.000 0.000 0.255 240 I C 0.390 176.485 176.117 -0.036 0.000 1.118 240 I CA 0.499 61.783 61.300 -0.026 0.000 1.463 240 I CB 0.477 38.464 38.000 -0.021 0.000 1.356 240 I HN 0.571 nan 8.210 nan 0.000 0.463 241 D N 1.636 122.008 120.400 -0.047 0.000 2.440 241 D HA 0.211 4.851 4.640 -0.000 0.000 0.252 241 D C -2.018 174.249 176.300 -0.055 0.000 1.180 241 D CA -2.324 51.636 54.000 -0.066 0.000 0.894 241 D CB 1.764 42.495 40.800 -0.114 0.000 1.111 241 D HN -0.053 nan 8.370 nan 0.000 0.544 242 P HA -0.006 nan 4.420 nan 0.000 0.237 242 P C 0.064 177.342 177.300 -0.037 0.000 1.178 242 P CA 0.201 63.280 63.100 -0.036 0.000 0.766 242 P CB 0.029 31.709 31.700 -0.033 0.000 0.876 243 T N -0.362 114.162 114.554 -0.051 0.000 2.907 243 T HA 0.437 4.787 4.350 -0.000 0.000 0.298 243 T C 1.446 176.119 174.700 -0.044 0.000 1.017 243 T CA 0.567 62.636 62.100 -0.051 0.000 1.118 243 T CB 0.782 69.609 68.868 -0.069 0.000 0.948 243 T HN 0.260 nan 8.240 nan 0.000 0.531 244 G N 1.217 110.002 108.800 -0.024 0.000 2.213 244 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 244 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 244 G C 1.217 176.128 174.900 0.017 0.000 0.991 244 G CA 0.270 45.368 45.100 -0.003 0.000 0.629 244 G HN 1.030 nan 8.290 nan 0.000 0.517 245 A N 0.568 123.397 122.820 0.014 0.000 1.908 245 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 245 A C 2.881 180.493 177.584 0.047 0.000 1.181 245 A CA 2.669 54.729 52.037 0.037 0.000 0.627 245 A CB -1.195 17.816 19.000 0.018 0.000 0.818 245 A HN 1.733 nan 8.150 nan 0.000 0.445 246 G N 0.027 108.832 108.800 0.008 0.000 2.587 246 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 246 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 246 G C 1.169 176.068 174.900 -0.002 0.000 1.240 246 G CA 1.237 46.330 45.100 -0.012 0.000 0.794 246 G HN 0.477 nan 8.290 nan 0.000 0.580 247 D N 0.606 121.004 120.400 -0.004 0.000 2.149 247 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 247 D C 2.971 179.256 176.300 -0.024 0.000 0.990 247 D CA 1.736 55.724 54.000 -0.020 0.000 0.839 247 D CB -0.382 40.429 40.800 0.018 0.000 0.948 247 D HN 0.481 nan 8.370 nan 0.000 0.460 248 S N -0.493 115.224 115.700 0.028 0.000 2.406 248 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 248 S C 2.138 176.778 174.600 0.066 0.000 1.020 248 S CA 0.238 58.463 58.200 0.040 0.000 0.965 248 S CB -0.802 62.436 63.200 0.065 0.000 0.798 248 S HN 0.366 nan 8.310 nan 0.000 0.488 249 Y N 2.489 122.772 120.300 -0.028 0.000 2.165 249 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 249 Y C 2.522 178.396 175.900 -0.044 0.000 1.155 249 Y CA 1.720 59.822 58.100 0.004 0.000 1.164 249 Y CB -0.162 38.312 38.460 0.024 0.000 0.978 249 Y HN 0.132 nan 8.280 nan 0.000 0.513 250 R N 0.376 120.858 120.500 -0.030 0.000 2.081 250 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 250 R C 2.562 178.692 176.300 -0.282 0.000 1.131 250 R CA 1.356 57.196 56.100 -0.434 0.000 0.960 250 R CB -1.061 28.794 30.300 -0.742 0.000 0.856 250 R HN 0.475 nan 8.270 nan 0.000 0.436 251 A N 0.080 122.793 122.820 -0.178 0.000 1.865 251 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 251 A C 2.395 179.967 177.584 -0.021 0.000 1.191 251 A CA 1.998 53.978 52.037 -0.096 0.000 0.623 251 A CB -1.451 17.525 19.000 -0.040 0.000 0.826 251 A HN 0.451 nan 8.150 nan 0.000 0.444 252 G N -1.574 107.214 108.800 -0.021 0.000 2.433 252 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 252 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 252 G C 1.502 176.414 174.900 0.020 0.000 1.186 252 G CA 1.057 46.154 45.100 -0.006 0.000 0.779 252 G HN 0.458 nan 8.290 nan 0.000 0.543 253 F N 1.086 120.928 119.950 -0.179 0.000 2.065 253 F HA -0.131 4.397 4.527 0.000 0.000 0.298 253 F C 2.578 178.368 175.800 -0.016 0.000 1.112 253 F CA 1.590 59.531 58.000 -0.098 0.000 1.212 253 F CB -0.089 38.905 39.000 -0.011 0.000 0.975 253 F HN 0.039 nan 8.300 nan 0.000 0.476 254 L N -1.122 120.248 121.223 0.245 0.000 2.156 254 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 254 L C 2.444 179.392 176.870 0.131 0.000 1.095 254 L CA 1.103 56.023 54.840 0.133 0.000 0.770 254 L CB -0.830 41.230 42.059 0.002 0.000 0.914 254 L HN 0.065 nan 8.230 nan 0.000 0.439 255 S N 0.247 116.011 115.700 0.107 0.000 2.356 255 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 255 S C 2.252 176.926 174.600 0.123 0.000 1.032 255 S CA 1.244 59.507 58.200 0.105 0.000 1.005 255 S CB -0.295 62.991 63.200 0.142 0.000 0.867 255 S HN 0.489 nan 8.310 nan 0.000 0.449 256 A N 0.408 123.356 122.820 0.213 0.000 1.902 256 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 256 A C 1.951 179.672 177.584 0.228 0.000 1.181 256 A CA 1.572 53.791 52.037 0.304 0.000 0.623 256 A CB -0.948 18.167 19.000 0.192 0.000 0.818 256 A HN 0.585 nan 8.150 nan 0.000 0.443 257 Y N 0.351 120.666 120.300 0.025 0.000 2.145 257 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 257 Y C 2.390 178.320 175.900 0.050 0.000 1.145 257 Y CA 2.018 60.141 58.100 0.038 0.000 1.148 257 Y CB -0.198 38.284 38.460 0.036 0.000 0.981 257 Y HN 0.073 nan 8.280 nan 0.000 0.507 258 V N 0.450 120.459 119.914 0.157 0.000 2.427 258 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 258 V C 1.921 177.953 176.094 -0.103 0.000 1.051 258 V CA 2.091 64.422 62.300 0.052 0.000 1.048 258 V CB -0.491 31.384 31.823 0.086 0.000 0.666 258 V HN 0.301 nan 8.190 nan 0.000 0.456 259 K N -0.040 120.282 120.400 -0.131 0.000 2.555 259 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 259 K C 1.333 177.660 176.600 -0.455 0.000 1.032 259 K CA 0.662 56.787 56.287 -0.270 0.000 1.004 259 K CB -0.071 32.260 32.500 -0.280 0.000 0.804 259 K HN 0.588 nan 8.250 nan 0.000 0.496 260 G N 0.339 108.901 108.800 -0.395 0.000 2.132 260 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 260 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 260 G C -0.367 174.236 174.900 -0.496 0.000 0.989 260 G CA -0.311 44.513 45.100 -0.460 0.000 0.676 260 G HN 0.235 nan 8.290 nan 0.000 0.522 261 Y N 1.288 121.496 120.300 -0.153 0.000 2.354 261 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 261 Y C 1.042 176.885 175.900 -0.095 0.000 1.253 261 Y CA -0.301 57.748 58.100 -0.086 0.000 1.272 261 Y CB 0.660 39.108 38.460 -0.021 0.000 1.255 261 Y HN 0.315 nan 8.280 nan 0.000 0.500 262 D N -0.203 120.275 120.400 0.131 0.000 2.377 262 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 262 D C 0.669 177.015 176.300 0.076 0.000 1.196 262 D CA -0.297 53.756 54.000 0.089 0.000 0.962 262 D CB 0.641 41.486 40.800 0.074 0.000 1.127 262 D HN 0.548 nan 8.370 nan 0.000 0.471 263 L N -0.627 120.664 121.223 0.113 0.000 2.131 263 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 263 L C 2.461 179.326 176.870 -0.009 0.000 1.092 263 L CA 1.412 56.305 54.840 0.088 0.000 0.759 263 L CB -0.537 41.669 42.059 0.245 0.000 0.903 263 L HN 0.623 nan 8.230 nan 0.000 0.435 264 E N 0.938 121.154 120.200 0.026 0.000 2.031 264 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 264 E C 2.234 178.803 176.600 -0.052 0.000 0.994 264 E CA 1.567 57.972 56.400 0.008 0.000 0.800 264 E CB 0.054 29.764 29.700 0.016 0.000 0.752 264 E HN 0.273 nan 8.360 nan 0.000 0.447 265 K N -0.193 120.171 120.400 -0.061 0.000 2.148 265 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 265 K C 2.096 178.567 176.600 -0.215 0.000 1.050 265 K CA 1.367 57.584 56.287 -0.118 0.000 0.942 265 K CB -0.166 32.282 32.500 -0.086 0.000 0.724 265 K HN 0.254 nan 8.250 nan 0.000 0.446 266 C N 0.073 119.194 119.300 -0.298 0.000 2.413 266 C HA -0.077 4.383 4.460 -0.000 0.000 0.276 266 C C 2.673 177.250 174.990 -0.688 0.000 1.236 266 C CA 1.134 59.770 59.018 -0.636 0.000 1.735 266 C CB -1.358 25.660 27.740 -1.203 0.000 2.031 266 C HN 0.774 nan 8.230 nan 0.000 0.474 267 G N 0.325 108.878 108.800 -0.412 0.000 2.440 267 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 267 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 267 G C 1.554 176.410 174.900 -0.073 0.000 1.154 267 G CA 0.719 45.841 45.100 0.037 0.000 0.767 267 G HN 0.534 nan 8.290 nan 0.000 0.552 268 L N 0.337 121.502 121.223 -0.096 0.000 2.012 268 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 268 L C 2.829 179.605 176.870 -0.156 0.000 1.073 268 L CA 0.588 55.371 54.840 -0.094 0.000 0.748 268 L CB -0.381 41.617 42.059 -0.101 0.000 0.891 268 L HN 0.118 nan 8.230 nan 0.000 0.431 269 I N 0.153 120.581 120.570 -0.236 0.000 2.226 269 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 269 I C 2.691 178.667 176.117 -0.235 0.000 1.100 269 I CA 1.686 62.821 61.300 -0.274 0.000 1.374 269 I CB -1.963 35.861 38.000 -0.293 0.000 1.057 269 I HN 0.259 nan 8.210 nan 0.000 0.413 270 G N 0.876 109.470 108.800 -0.344 0.000 2.476 270 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 270 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 270 G C 1.859 176.564 174.900 -0.325 0.000 1.164 270 G CA 1.229 45.973 45.100 -0.594 0.000 0.768 270 G HN 0.497 nan 8.290 nan 0.000 0.560 271 A N 0.945 123.682 122.820 -0.138 0.000 1.933 271 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 271 A C 2.779 180.415 177.584 0.087 0.000 1.175 271 A CA 2.263 54.401 52.037 0.168 0.000 0.628 271 A CB -0.674 18.430 19.000 0.173 0.000 0.814 271 A HN 0.839 nan 8.150 nan 0.000 0.444 272 A N -1.253 121.579 122.820 0.020 0.000 1.968 272 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 272 A C 2.246 179.937 177.584 0.179 0.000 1.169 272 A CA 2.007 54.079 52.037 0.058 0.000 0.638 272 A CB -0.957 18.042 19.000 -0.001 0.000 0.812 272 A HN 0.415 nan 8.150 nan 0.000 0.446 273 T N 0.333 114.947 114.554 0.101 0.000 2.737 273 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 273 T C 2.264 177.086 174.700 0.202 0.000 1.038 273 T CA 1.467 63.653 62.100 0.143 0.000 1.144 273 T CB -0.430 68.450 68.868 0.020 0.000 0.866 273 T HN 0.561 nan 8.240 nan 0.000 0.434 274 A N 1.986 124.898 122.820 0.153 0.000 1.978 274 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 274 A C 2.541 180.191 177.584 0.109 0.000 1.170 274 A CA 2.121 54.245 52.037 0.144 0.000 0.636 274 A CB -0.936 18.171 19.000 0.177 0.000 0.810 274 A HN 0.606 nan 8.150 nan 0.000 0.448 275 S N -1.313 114.434 115.700 0.078 0.000 2.442 275 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 275 S C 1.567 176.094 174.600 -0.120 0.000 1.007 275 S CA 1.357 59.527 58.200 -0.049 0.000 0.965 275 S CB -0.700 62.420 63.200 -0.133 0.000 0.773 275 S HN 0.424 nan 8.310 nan 0.000 0.504 276 F N 0.866 120.816 119.950 0.000 0.000 2.387 276 F HA 0.237 4.764 4.527 -0.000 0.000 0.294 276 F C 2.463 178.263 175.800 0.001 0.000 1.093 276 F CA 0.354 58.353 58.000 -0.001 0.000 1.420 276 F CB -0.237 38.759 39.000 -0.005 0.000 1.086 276 F HN 0.078 nan 8.300 nan 0.000 0.531 277 V N 0.169 120.196 119.914 0.188 0.000 2.453 277 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 277 V C 2.395 178.518 176.094 0.048 0.000 1.048 277 V CA 1.640 64.004 62.300 0.106 0.000 1.049 277 V CB -0.510 31.365 31.823 0.085 0.000 0.672 277 V HN 0.319 nan 8.190 nan 0.000 0.457 278 V N -1.459 118.472 119.914 0.028 0.000 3.078 278 V HA -0.127 3.993 4.120 -0.000 0.000 0.265 278 V C 1.772 177.858 176.094 -0.013 0.000 1.122 278 V CA 1.588 63.884 62.300 -0.006 0.000 1.141 278 V CB -0.969 30.844 31.823 -0.018 0.000 0.735 278 V HN 0.650 nan 8.190 nan 0.000 0.498 279 E N 1.069 121.270 120.200 0.003 0.000 2.511 279 E HA 0.481 4.831 4.350 -0.000 0.000 0.196 279 E C 0.710 177.317 176.600 0.012 0.000 1.066 279 E CA 0.551 56.951 56.400 0.000 0.000 0.871 279 E CB 0.187 29.890 29.700 0.006 0.000 0.863 279 E HN 0.834 nan 8.360 nan 0.000 0.520 280 A N 0.826 123.650 122.820 0.006 0.000 2.609 280 A HA 0.449 4.769 4.320 -0.000 0.000 0.291 280 A C -1.149 176.407 177.584 -0.047 0.000 1.096 280 A CA -0.855 51.182 52.037 -0.000 0.000 0.684 280 A CB 1.236 20.254 19.000 0.029 0.000 1.282 280 A HN -0.047 nan 8.150 nan 0.000 0.412 281 K N 0.320 120.683 120.400 -0.063 0.000 2.350 281 K HA 0.503 4.823 4.320 -0.000 0.000 0.279 281 K C 0.402 176.788 176.600 -0.357 0.000 1.027 281 K CA 1.480 57.647 56.287 -0.201 0.000 0.969 281 K CB 0.814 33.235 32.500 -0.131 0.000 0.954 281 K HN 1.929 nan 8.250 nan 0.000 0.474 282 G N 1.173 109.585 108.800 -0.646 0.000 2.697 282 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 282 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 282 G C 0.397 175.176 174.900 -0.201 0.000 1.179 282 G CA -0.893 43.848 45.100 -0.597 0.000 0.765 282 G HN 0.711 nan 8.290 nan 0.000 0.649 283 C N 0.135 119.366 119.300 -0.115 0.000 2.495 283 C HA 0.173 4.633 4.460 -0.000 0.000 0.275 283 C C 2.207 177.227 174.990 0.050 0.000 1.392 283 C CA 1.378 60.383 59.018 -0.021 0.000 1.766 283 C CB -0.595 27.149 27.740 0.007 0.000 1.933 283 C HN 0.735 nan 8.230 nan 0.000 0.519 284 Q N -0.457 119.394 119.800 0.086 0.000 2.164 284 Q HA 0.011 4.351 4.340 -0.000 0.000 0.226 284 Q C 1.811 177.906 176.000 0.158 0.000 0.813 284 Q CA 0.592 56.489 55.803 0.157 0.000 0.978 284 Q CB 0.288 29.185 28.738 0.265 0.000 1.149 284 Q HN 0.786 nan 8.270 nan 0.000 0.489 285 T N -2.172 112.449 114.554 0.111 0.000 3.043 285 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 285 T C 1.089 175.849 174.700 0.100 0.000 1.094 285 T CA 0.565 62.735 62.100 0.117 0.000 1.127 285 T CB 0.042 68.974 68.868 0.106 0.000 0.905 285 T HN 0.086 nan 8.240 nan 0.000 0.490 286 N N 0.441 119.194 118.700 0.089 0.000 2.497 286 N HA 0.267 5.007 4.740 -0.000 0.000 0.284 286 N C -0.798 174.764 175.510 0.086 0.000 1.459 286 N CA -0.221 52.886 53.050 0.094 0.000 0.899 286 N CB 0.274 38.828 38.487 0.112 0.000 1.316 286 N HN 0.337 nan 8.380 nan 0.000 0.500 287 L N 2.815 124.073 121.223 0.059 0.000 2.462 287 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 287 L C -1.780 175.041 176.870 -0.082 0.000 1.166 287 L CA -1.083 53.766 54.840 0.015 0.000 0.880 287 L CB 0.481 42.563 42.059 0.038 0.000 1.142 287 L HN 0.115 nan 8.230 nan 0.000 0.473 288 P HA 0.203 nan 4.420 nan 0.000 0.281 288 P C -0.545 176.600 177.300 -0.257 0.000 1.264 288 P CA -0.581 62.248 63.100 -0.451 0.000 0.824 288 P CB 1.095 32.147 31.700 -1.081 0.000 1.092 289 T N -2.622 111.794 114.554 -0.230 0.000 2.816 289 T HA 0.039 4.389 4.350 -0.000 0.000 0.282 289 T C 1.143 175.804 174.700 -0.065 0.000 0.993 289 T CA -0.634 61.414 62.100 -0.086 0.000 0.994 289 T CB 0.350 69.188 68.868 -0.049 0.000 1.025 289 T HN 0.555 nan 8.240 nan 0.000 0.529 290 W N 0.939 122.174 121.300 -0.109 0.000 2.355 290 W HA -0.141 4.518 4.660 -0.001 0.000 0.309 290 W C 1.169 177.636 176.519 -0.086 0.000 1.206 290 W CA 1.793 59.085 57.345 -0.088 0.000 1.284 290 W CB -0.465 28.966 29.460 -0.048 0.000 1.145 290 W HN 0.718 nan 8.180 nan 0.000 0.502 291 D N 0.460 120.879 120.400 0.031 0.000 2.144 291 D HA -0.170 4.469 4.640 -0.000 0.000 0.199 291 D C 1.941 178.154 176.300 -0.145 0.000 0.984 291 D CA 1.682 55.654 54.000 -0.045 0.000 0.834 291 D CB -0.251 40.574 40.800 0.041 0.000 0.955 291 D HN 0.190 nan 8.370 nan 0.000 0.465 292 K N 0.052 120.350 120.400 -0.170 0.000 2.062 292 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 292 K C 2.154 178.659 176.600 -0.159 0.000 1.051 292 K CA 0.308 56.493 56.287 -0.171 0.000 0.941 292 K CB -0.113 32.209 32.500 -0.296 0.000 0.719 292 K HN -0.070 nan 8.250 nan 0.000 0.440 293 V N 0.664 120.379 119.914 -0.332 0.000 2.231 293 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 293 V C 2.145 178.056 176.094 -0.306 0.000 1.054 293 V CA 1.804 63.950 62.300 -0.258 0.000 1.015 293 V CB -0.457 31.093 31.823 -0.456 0.000 0.638 293 V HN 0.098 nan 8.190 nan 0.000 0.444 294 V N -0.031 119.571 119.914 -0.520 0.000 2.407 294 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 294 V C 2.457 178.417 176.094 -0.223 0.000 1.055 294 V CA 2.321 64.360 62.300 -0.434 0.000 1.049 294 V CB -0.634 30.911 31.823 -0.464 0.000 0.662 294 V HN 0.728 nan 8.190 nan 0.000 0.455 295 E N 0.469 120.576 120.200 -0.155 0.000 2.072 295 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 295 E C 2.430 178.968 176.600 -0.103 0.000 0.985 295 E CA 1.423 57.766 56.400 -0.095 0.000 0.801 295 E CB -0.124 29.548 29.700 -0.047 0.000 0.750 295 E HN 0.520 nan 8.360 nan 0.000 0.452 296 R N 0.049 120.523 120.500 -0.043 0.000 2.092 296 R HA -0.118 4.221 4.340 -0.000 0.000 0.231 296 R C 2.428 178.607 176.300 -0.203 0.000 1.119 296 R CA 0.979 57.025 56.100 -0.090 0.000 0.970 296 R CB -0.196 30.138 30.300 0.056 0.000 0.864 296 R HN 0.246 nan 8.270 nan 0.000 0.440 297 L N 1.733 122.875 121.223 -0.135 0.000 2.201 297 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 297 L C 2.258 179.032 176.870 -0.160 0.000 1.105 297 L CA 1.790 56.552 54.840 -0.129 0.000 0.775 297 L CB -0.424 41.544 42.059 -0.153 0.000 0.913 297 L HN 0.320 nan 8.230 nan 0.000 0.440 298 E N -0.441 119.653 120.200 -0.176 0.000 2.204 298 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 298 E C 1.444 177.941 176.600 -0.172 0.000 0.989 298 E CA 0.992 57.304 56.400 -0.146 0.000 0.824 298 E CB 0.036 29.665 29.700 -0.118 0.000 0.756 298 E HN 0.504 nan 8.360 nan 0.000 0.477 299 K N 0.234 120.453 120.400 -0.301 0.000 2.098 299 K HA 0.034 4.353 4.320 -0.000 0.000 0.203 299 K C 1.122 177.565 176.600 -0.262 0.000 1.051 299 K CA 0.692 56.779 56.287 -0.335 0.000 0.957 299 K CB -0.355 31.873 32.500 -0.453 0.000 0.738 299 K HN 0.309 nan 8.250 nan 0.000 0.447 300 H N 0.000 119.042 119.070 -0.047 0.000 2.539 300 H HA 0.000 4.556 4.556 0.000 0.000 0.296 300 H CA 0.000 56.021 56.048 -0.044 0.000 1.023 300 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496