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 3i3x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 2.367 122.764 120.400 -0.005 0.000 2.592 2 K HA 0.827 5.147 4.320 -0.001 0.000 0.265 2 K C -2.102 174.490 176.600 -0.013 0.000 1.006 2 K CA -0.150 56.130 56.287 -0.013 0.000 0.907 2 K CB 1.193 33.689 32.500 -0.006 0.000 1.309 2 K HN 0.832 nan 8.250 nan 0.000 0.452 3 I N 4.205 124.760 120.570 -0.025 0.000 2.336 3 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 3 I C 0.247 176.346 176.117 -0.029 0.000 0.991 3 I CA -1.014 60.273 61.300 -0.023 0.000 1.227 3 I CB 1.197 39.176 38.000 -0.036 0.000 1.366 3 I HN 0.606 nan 8.210 nan 0.000 0.466 4 H N 8.391 127.400 119.070 -0.102 0.000 2.886 4 H HA 0.084 4.640 4.556 -0.000 0.000 0.329 4 H C -1.752 173.501 175.328 -0.126 0.000 1.044 4 H CA -1.055 54.915 56.048 -0.131 0.000 1.456 4 H CB 1.593 31.240 29.762 -0.192 0.000 1.464 4 H HN 0.370 nan 8.280 nan 0.000 0.573 5 P HA -0.177 nan 4.420 nan 0.000 0.217 5 P C 1.345 178.580 177.300 -0.109 0.000 1.151 5 P CA 2.279 65.215 63.100 -0.274 0.000 0.849 5 P CB 0.039 31.533 31.700 -0.345 0.000 0.787 6 T N -4.108 110.442 114.554 -0.007 0.000 3.088 6 T HA 0.254 4.603 4.350 -0.001 0.000 0.259 6 T C 0.941 175.662 174.700 0.034 0.000 1.122 6 T CA 0.096 62.217 62.100 0.036 0.000 1.095 6 T CB -0.711 68.073 68.868 -0.140 0.000 0.930 6 T HN 0.064 nan 8.240 nan 0.000 0.508 7 A N 1.686 124.515 122.820 0.016 0.000 2.492 7 A HA 0.543 4.863 4.320 -0.001 0.000 0.254 7 A C 0.183 177.771 177.584 0.007 0.000 1.091 7 A CA -0.472 51.566 52.037 0.001 0.000 0.768 7 A CB -0.448 18.542 19.000 -0.017 0.000 1.028 7 A HN 0.627 nan 8.150 nan 0.000 0.498 8 I N 3.893 124.474 120.570 0.017 0.000 2.291 8 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 8 I C -0.524 175.585 176.117 -0.014 0.000 1.050 8 I CA 0.261 61.567 61.300 0.009 0.000 1.245 8 I CB 0.364 38.380 38.000 0.025 0.000 1.405 8 I HN 0.456 nan 8.210 nan 0.000 0.478 9 I N 5.147 125.703 120.570 -0.022 0.000 2.447 9 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 9 I C 0.042 176.140 176.117 -0.032 0.000 1.023 9 I CA -0.721 60.558 61.300 -0.035 0.000 1.083 9 I CB 1.734 39.709 38.000 -0.042 0.000 1.245 9 I HN 0.509 nan 8.210 nan 0.000 0.434 10 D N 8.802 129.182 120.400 -0.034 0.000 2.493 10 D HA 0.015 4.654 4.640 -0.001 0.000 0.240 10 D C -1.375 174.906 176.300 -0.032 0.000 1.142 10 D CA -0.931 53.050 54.000 -0.031 0.000 0.872 10 D CB 1.642 42.422 40.800 -0.033 0.000 1.173 10 D HN 0.301 nan 8.370 nan 0.000 0.467 11 P HA -0.139 nan 4.420 nan 0.000 0.219 11 P C 0.820 178.104 177.300 -0.028 0.000 1.146 11 P CA 0.916 64.000 63.100 -0.027 0.000 0.808 11 P CB 0.345 32.031 31.700 -0.023 0.000 0.779 12 K N -0.393 119.991 120.400 -0.027 0.000 2.365 12 K HA 0.161 4.481 4.320 -0.001 0.000 0.197 12 K C 1.171 177.753 176.600 -0.031 0.000 1.042 12 K CA 0.052 56.323 56.287 -0.027 0.000 0.987 12 K CB -0.448 32.038 32.500 -0.024 0.000 0.779 12 K HN 0.083 nan 8.250 nan 0.000 0.484 13 A N 2.235 125.033 122.820 -0.037 0.000 2.511 13 A HA 0.030 4.350 4.320 -0.001 0.000 0.242 13 A C -0.450 177.110 177.584 -0.040 0.000 1.069 13 A CA 0.041 52.052 52.037 -0.044 0.000 0.763 13 A CB -0.045 18.922 19.000 -0.055 0.000 1.001 13 A HN 0.200 nan 8.150 nan 0.000 0.498 14 E N 2.341 122.518 120.200 -0.038 0.000 2.063 14 E HA 0.434 4.784 4.350 -0.001 0.000 0.265 14 E C -1.162 175.422 176.600 -0.027 0.000 0.919 14 E CA -0.080 56.302 56.400 -0.030 0.000 0.756 14 E CB 0.914 30.600 29.700 -0.022 0.000 1.120 14 E HN 0.563 nan 8.360 nan 0.000 0.414 15 L N 2.476 123.682 121.223 -0.027 0.000 2.322 15 L HA 0.372 4.712 4.340 -0.001 0.000 0.281 15 L C 0.569 177.444 176.870 0.008 0.000 1.014 15 L CA -1.062 53.770 54.840 -0.013 0.000 0.815 15 L CB 1.076 43.117 42.059 -0.029 0.000 1.247 15 L HN 0.565 nan 8.230 nan 0.000 0.421 16 H N 2.594 121.626 119.070 -0.063 0.000 2.948 16 H HA -0.074 4.482 4.556 -0.001 0.000 0.351 16 H C 0.667 175.963 175.328 -0.053 0.000 1.079 16 H CA 0.517 56.528 56.048 -0.062 0.000 1.407 16 H CB 1.436 31.147 29.762 -0.085 0.000 1.373 16 H HN 0.842 nan 8.280 nan 0.000 0.605 17 E N 1.691 121.616 120.200 -0.458 0.000 2.147 17 E HA -0.245 4.105 4.350 -0.001 0.000 0.199 17 E C 1.837 178.404 176.600 -0.055 0.000 1.005 17 E CA 2.017 58.275 56.400 -0.237 0.000 0.810 17 E CB -0.359 29.171 29.700 -0.283 0.000 0.736 17 E HN 0.557 nan 8.360 nan 0.000 0.460 18 S N 0.424 116.188 115.700 0.107 0.000 2.453 18 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 18 S C 0.965 175.612 174.600 0.078 0.000 1.005 18 S CA 0.238 58.522 58.200 0.139 0.000 0.949 18 S CB -0.469 62.865 63.200 0.222 0.000 0.774 18 S HN 0.119 nan 8.310 nan 0.000 0.510 19 V N 3.216 123.171 119.914 0.069 0.000 2.493 19 V HA 0.081 4.200 4.120 -0.001 0.000 0.292 19 V C 0.312 176.412 176.094 0.010 0.000 1.016 19 V CA 0.286 62.602 62.300 0.027 0.000 1.097 19 V CB -0.173 31.657 31.823 0.011 0.000 0.947 19 V HN 0.478 nan 8.190 nan 0.000 0.479 20 E N 3.854 124.062 120.200 0.013 0.000 2.216 20 E HA 0.596 4.946 4.350 -0.001 0.000 0.279 20 E C -1.071 175.523 176.600 -0.009 0.000 0.997 20 E CA -0.565 55.837 56.400 0.003 0.000 0.817 20 E CB 2.112 31.818 29.700 0.010 0.000 1.096 20 E HN 0.458 nan 8.360 nan 0.000 0.393 21 V N 2.412 122.314 119.914 -0.021 0.000 2.525 21 V HA 0.458 4.578 4.120 -0.001 0.000 0.299 21 V C 0.455 176.525 176.094 -0.041 0.000 1.034 21 V CA -0.839 61.438 62.300 -0.039 0.000 0.863 21 V CB 1.755 33.550 31.823 -0.047 0.000 0.999 21 V HN 0.812 nan 8.190 nan 0.000 0.423 22 G N 4.713 113.465 108.800 -0.080 0.000 2.557 22 G HA2 0.610 4.569 3.960 -0.001 0.000 0.292 22 G HA3 0.610 4.569 3.960 -0.001 0.000 0.292 22 G C -2.671 172.080 174.900 -0.248 0.000 1.237 22 G CA -1.522 43.490 45.100 -0.146 0.000 0.978 22 G HN 0.531 nan 8.290 nan 0.000 0.498 23 P HA 0.018 nan 4.420 nan 0.000 0.268 23 P C -0.915 176.037 177.300 -0.580 0.000 1.204 23 P CA 0.408 62.981 63.100 -0.878 0.000 0.768 23 P CB 0.144 31.070 31.700 -1.290 0.000 0.842 24 Y N -1.047 119.179 120.300 -0.123 0.000 4.604 24 Y HA -0.225 4.325 4.550 -0.001 0.000 0.230 24 Y C 0.696 176.596 175.900 0.001 0.000 1.066 24 Y CA 0.640 58.730 58.100 -0.016 0.000 1.990 24 Y CB -2.955 35.559 38.460 0.090 0.000 1.619 24 Y HN 0.199 nan 8.280 nan 0.000 0.649 25 S N 0.569 116.280 115.700 0.019 0.000 2.584 25 S HA 0.701 5.171 4.470 -0.001 0.000 0.273 25 S C 0.349 174.953 174.600 0.007 0.000 1.311 25 S CA -0.526 57.678 58.200 0.006 0.000 1.034 25 S CB 1.042 64.207 63.200 -0.058 0.000 0.939 25 S HN 0.245 nan 8.310 nan 0.000 0.513 26 I N 3.123 123.689 120.570 -0.007 0.000 2.436 26 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 26 I C -0.765 175.314 176.117 -0.063 0.000 1.010 26 I CA -0.265 61.024 61.300 -0.019 0.000 1.098 26 I CB 1.285 39.285 38.000 0.000 0.000 1.266 26 I HN 0.405 nan 8.210 nan 0.000 0.434 27 I N 5.848 126.378 120.570 -0.067 0.000 2.447 27 I HA 0.348 4.518 4.170 -0.001 0.000 0.287 27 I C 0.012 176.086 176.117 -0.071 0.000 1.023 27 I CA -0.545 60.699 61.300 -0.092 0.000 1.083 27 I CB 1.643 39.580 38.000 -0.106 0.000 1.245 27 I HN 0.605 nan 8.210 nan 0.000 0.434 28 E N 3.369 123.524 120.200 -0.075 0.000 2.359 28 E HA 0.453 4.803 4.350 -0.001 0.000 0.255 28 E C 0.399 176.965 176.600 -0.056 0.000 1.191 28 E CA -0.660 55.705 56.400 -0.057 0.000 0.952 28 E CB 0.930 30.597 29.700 -0.055 0.000 1.152 28 E HN 0.697 nan 8.360 nan 0.000 0.496 29 G N -0.419 108.355 108.800 -0.043 0.000 2.588 29 G HA2 0.113 4.073 3.960 -0.001 0.000 0.281 29 G HA3 0.113 4.073 3.960 -0.001 0.000 0.281 29 G C -0.353 174.523 174.900 -0.040 0.000 1.236 29 G CA -0.430 44.647 45.100 -0.039 0.000 0.969 29 G HN 0.791 nan 8.290 nan 0.000 0.504 30 N N -2.565 116.114 118.700 -0.034 0.000 2.740 30 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 30 N C -0.748 174.736 175.510 -0.043 0.000 1.062 30 N CA 0.533 53.564 53.050 -0.032 0.000 0.704 30 N CB -0.874 37.598 38.487 -0.025 0.000 0.968 30 N HN 0.348 nan 8.380 nan 0.000 0.547 31 V N 0.458 120.341 119.914 -0.051 0.000 2.531 31 V HA 0.652 4.771 4.120 -0.001 0.000 0.301 31 V C -0.028 176.031 176.094 -0.059 0.000 1.034 31 V CA -0.602 61.658 62.300 -0.068 0.000 0.865 31 V CB 2.029 33.797 31.823 -0.092 0.000 0.995 31 V HN 0.297 nan 8.190 nan 0.000 0.424 32 S N 5.436 121.103 115.700 -0.056 0.000 2.500 32 S HA 0.871 5.341 4.470 -0.001 0.000 0.301 32 S C -0.952 173.616 174.600 -0.053 0.000 1.092 32 S CA -0.696 57.477 58.200 -0.044 0.000 1.030 32 S CB 1.763 64.946 63.200 -0.028 0.000 1.031 32 S HN 0.512 nan 8.310 nan 0.000 0.483 33 I N 2.122 122.664 120.570 -0.047 0.000 2.499 33 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 33 I C -0.114 175.981 176.117 -0.037 0.000 1.048 33 I CA -0.611 60.660 61.300 -0.048 0.000 1.062 33 I CB 2.169 40.128 38.000 -0.068 0.000 1.238 33 I HN 0.650 nan 8.210 nan 0.000 0.426 34 Q N 3.397 123.154 119.800 -0.072 0.000 2.171 34 Q HA 0.279 4.619 4.340 -0.001 0.000 0.217 34 Q C -0.025 175.810 176.000 -0.276 0.000 0.995 34 Q CA -0.786 54.930 55.803 -0.145 0.000 0.979 34 Q CB 1.048 29.686 28.738 -0.167 0.000 1.152 34 Q HN 0.550 nan 8.270 nan 0.000 0.525 35 E N -0.321 119.545 120.200 -0.556 0.000 2.481 35 E HA 0.001 4.351 4.350 -0.001 0.000 0.263 35 E C 0.241 176.380 176.600 -0.769 0.000 0.992 35 E CA 0.912 56.827 56.400 -0.808 0.000 0.938 35 E CB -0.055 28.918 29.700 -1.212 0.000 0.933 35 E HN 0.759 nan 8.360 nan 0.000 0.453 36 G N 3.234 111.767 108.800 -0.444 0.000 2.179 36 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 36 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 36 G C 0.294 175.134 174.900 -0.101 0.000 0.977 36 G CA 0.404 45.329 45.100 -0.291 0.000 0.641 36 G HN 0.632 nan 8.290 nan 0.000 0.533 37 T N 1.032 115.517 114.554 -0.116 0.000 2.851 37 T HA 0.561 4.911 4.350 -0.001 0.000 0.298 37 T C 0.514 175.256 174.700 0.071 0.000 0.977 37 T CA 0.299 62.412 62.100 0.022 0.000 1.126 37 T CB 1.013 69.917 68.868 0.060 0.000 0.916 37 T HN 0.314 nan 8.240 nan 0.000 0.529 38 I N 4.376 125.016 120.570 0.116 0.000 2.389 38 I HA 0.439 4.608 4.170 -0.001 0.000 0.288 38 I C -0.350 175.850 176.117 0.139 0.000 0.999 38 I CA -0.622 60.730 61.300 0.087 0.000 1.129 38 I CB 1.454 39.483 38.000 0.050 0.000 1.288 38 I HN 0.443 nan 8.210 nan 0.000 0.444 39 I N 6.263 126.884 120.570 0.084 0.000 2.354 39 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 39 I C 0.607 176.717 176.117 -0.011 0.000 0.989 39 I CA -0.349 60.992 61.300 0.069 0.000 1.188 39 I CB 1.443 39.420 38.000 -0.038 0.000 1.342 39 I HN 0.647 nan 8.210 nan 0.000 0.457 40 E N 3.503 123.688 120.200 -0.025 0.000 4.569 40 E HA 0.340 4.690 4.350 -0.001 0.000 0.455 40 E C 0.432 176.965 176.600 -0.112 0.000 1.200 40 E CA -0.561 55.787 56.400 -0.086 0.000 2.838 40 E CB 0.326 29.959 29.700 -0.112 0.000 1.844 40 E HN 0.685 nan 8.360 nan 0.000 0.714 41 G N -1.621 107.087 108.800 -0.152 0.000 2.425 41 G HA2 0.246 4.206 3.960 -0.001 0.000 0.302 41 G HA3 0.246 4.206 3.960 -0.001 0.000 0.302 41 G C -0.874 173.933 174.900 -0.156 0.000 1.159 41 G CA -0.147 44.788 45.100 -0.275 0.000 0.865 41 G HN 0.807 nan 8.290 nan 0.000 0.515 42 H N -2.312 116.787 119.070 0.048 0.000 3.047 42 H HA -0.205 4.350 4.556 -0.001 0.000 0.263 42 H C 0.512 175.857 175.328 0.028 0.000 1.168 42 H CA 0.291 56.380 56.048 0.069 0.000 1.152 42 H CB -1.833 27.985 29.762 0.093 0.000 1.278 42 H HN 0.327 nan 8.280 nan 0.000 0.339 43 V N 0.896 120.848 119.914 0.063 0.000 2.775 43 V HA 0.139 4.258 4.120 -0.001 0.000 0.299 43 V C 0.752 176.830 176.094 -0.027 0.000 1.062 43 V CA 0.021 62.323 62.300 0.004 0.000 1.063 43 V CB 1.733 33.529 31.823 -0.046 0.000 0.994 43 V HN 0.235 nan 8.190 nan 0.000 0.483 44 K N 4.400 124.766 120.400 -0.057 0.000 2.413 44 K HA 0.516 4.836 4.320 -0.001 0.000 0.257 44 K C -1.495 175.005 176.600 -0.166 0.000 0.946 44 K CA -0.647 55.589 56.287 -0.085 0.000 0.823 44 K CB 1.141 33.615 32.500 -0.044 0.000 1.109 44 K HN 0.493 nan 8.250 nan 0.000 0.427 45 I N 4.998 125.449 120.570 -0.198 0.000 2.354 45 I HA 0.229 4.399 4.170 -0.001 0.000 0.286 45 I C 0.127 176.140 176.117 -0.175 0.000 1.007 45 I CA -0.674 60.472 61.300 -0.257 0.000 1.167 45 I CB 0.674 38.476 38.000 -0.330 0.000 1.320 45 I HN 0.643 nan 8.210 nan 0.000 0.458 46 C N 4.180 123.385 119.300 -0.158 0.000 2.362 46 C HA 0.676 5.136 4.460 -0.001 0.000 0.363 46 C C 1.220 176.151 174.990 -0.098 0.000 1.220 46 C CA -0.583 58.367 59.018 -0.113 0.000 2.379 46 C CB 1.327 29.003 27.740 -0.107 0.000 2.351 46 C HN 0.853 nan 8.230 nan 0.000 0.582 47 A N 0.922 123.701 122.820 -0.069 0.000 2.565 47 A HA 0.432 4.751 4.320 -0.001 0.000 0.237 47 A C 1.342 178.897 177.584 -0.048 0.000 1.053 47 A CA 0.907 52.913 52.037 -0.052 0.000 0.755 47 A CB -0.833 18.148 19.000 -0.032 0.000 0.980 47 A HN 2.332 nan 8.150 nan 0.000 0.506 48 G N 1.442 110.215 108.800 -0.045 0.000 2.176 48 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.232 48 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.232 48 G C 0.368 175.237 174.900 -0.052 0.000 0.986 48 G CA 0.232 45.311 45.100 -0.036 0.000 0.643 48 G HN 1.249 nan 8.290 nan 0.000 0.522 49 S N 1.342 116.996 115.700 -0.077 0.000 2.474 49 S HA 0.471 4.941 4.470 -0.001 0.000 0.276 49 S C 0.002 174.555 174.600 -0.078 0.000 1.227 49 S CA -0.110 58.032 58.200 -0.096 0.000 1.050 49 S CB 1.099 64.206 63.200 -0.155 0.000 0.939 49 S HN 0.429 nan 8.310 nan 0.000 0.490 50 E N 3.042 123.211 120.200 -0.052 0.000 2.101 50 E HA 0.351 4.701 4.350 -0.001 0.000 0.260 50 E C -0.873 175.721 176.600 -0.011 0.000 0.897 50 E CA -0.188 56.194 56.400 -0.030 0.000 0.744 50 E CB 1.009 30.701 29.700 -0.013 0.000 1.140 50 E HN 0.497 nan 8.360 nan 0.000 0.419 51 I N 2.144 122.705 120.570 -0.015 0.000 2.377 51 I HA 0.296 4.466 4.170 -0.001 0.000 0.293 51 I C 1.025 177.155 176.117 0.022 0.000 0.987 51 I CA -0.513 60.808 61.300 0.035 0.000 1.185 51 I CB 1.673 39.695 38.000 0.037 0.000 1.341 51 I HN 0.508 nan 8.210 nan 0.000 0.455 52 G N 5.517 114.341 108.800 0.041 0.000 2.580 52 G HA2 0.301 4.261 3.960 -0.001 0.000 0.225 52 G HA3 0.301 4.261 3.960 -0.001 0.000 0.225 52 G C -0.262 174.592 174.900 -0.078 0.000 1.521 52 G CA -0.503 44.591 45.100 -0.010 0.000 1.068 52 G HN 0.511 nan 8.290 nan 0.000 0.564 53 K N -0.938 119.372 120.400 -0.150 0.000 2.110 53 K HA 0.425 4.744 4.320 -0.001 0.000 0.263 53 K C -0.699 175.704 176.600 -0.328 0.000 0.975 53 K CA -0.575 55.477 56.287 -0.392 0.000 0.895 53 K CB 1.188 33.377 32.500 -0.519 0.000 1.060 53 K HN 0.357 nan 8.250 nan 0.000 0.448 54 F N -0.298 119.527 119.950 -0.210 0.000 3.091 54 F HA -0.296 4.231 4.527 -0.001 0.000 0.288 54 F C 0.139 175.845 175.800 -0.157 0.000 0.907 54 F CA 0.019 57.870 58.000 -0.247 0.000 1.028 54 F CB -1.589 37.074 39.000 -0.562 0.000 1.022 54 F HN 0.567 nan 8.300 nan 0.000 0.665 55 N N 1.198 119.922 118.700 0.040 0.000 2.515 55 N HA 0.531 5.271 4.740 -0.001 0.000 0.279 55 N C -0.053 175.468 175.510 0.019 0.000 1.164 55 N CA -0.565 52.501 53.050 0.026 0.000 0.982 55 N CB 1.548 40.061 38.487 0.044 0.000 1.170 55 N HN 0.341 nan 8.380 nan 0.000 0.474 56 R N 1.130 121.575 120.500 -0.092 0.000 2.561 56 R HA 0.401 4.741 4.340 -0.001 0.000 0.297 56 R C -1.519 174.688 176.300 -0.155 0.000 0.969 56 R CA -0.473 55.611 56.100 -0.026 0.000 0.879 56 R CB 0.705 31.030 30.300 0.040 0.000 1.178 56 R HN 0.366 nan 8.270 nan 0.000 0.445 57 F N 3.862 123.881 119.950 0.115 0.000 2.403 57 F HA 0.377 4.903 4.527 -0.001 0.000 0.355 57 F C 0.600 176.430 175.800 0.050 0.000 1.119 57 F CA -0.628 57.440 58.000 0.113 0.000 1.007 57 F CB 1.119 40.097 39.000 -0.036 0.000 1.194 57 F HN 0.335 nan 8.300 nan 0.000 0.443 58 H N 0.931 120.068 119.070 0.112 0.000 2.603 58 H HA 0.080 4.636 4.556 0.000 0.000 0.370 58 H C 0.076 175.387 175.328 -0.028 0.000 1.225 58 H CA -0.606 55.457 56.048 0.026 0.000 1.410 58 H CB 0.877 30.633 29.762 -0.010 0.000 1.495 58 H HN 0.523 nan 8.280 nan 0.000 0.602 59 Q N 0.389 120.207 119.800 0.029 0.000 2.618 59 Q HA -0.071 4.269 4.340 -0.001 0.000 0.344 59 Q C 0.908 176.733 176.000 -0.291 0.000 1.073 59 Q CA 1.224 56.983 55.803 -0.074 0.000 1.105 59 Q CB -0.369 28.343 28.738 -0.044 0.000 1.028 59 Q HN 0.940 nan 8.270 nan 0.000 0.397 60 G N 2.177 110.891 108.800 -0.143 0.000 2.184 60 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 60 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 60 G C 0.249 175.144 174.900 -0.009 0.000 0.975 60 G CA 0.047 45.073 45.100 -0.123 0.000 0.642 60 G HN 1.213 nan 8.290 nan 0.000 0.536 61 A N -0.256 122.563 122.820 -0.001 0.000 2.511 61 A HA 0.584 4.904 4.320 -0.001 0.000 0.242 61 A C 0.778 178.391 177.584 0.048 0.000 1.069 61 A CA 0.732 52.819 52.037 0.083 0.000 0.763 61 A CB 0.474 19.579 19.000 0.174 0.000 1.001 61 A HN 1.916 nan 8.150 nan 0.000 0.498 62 V N 1.516 121.456 119.914 0.044 0.000 2.448 62 V HA 0.760 4.879 4.120 -0.001 0.000 0.295 62 V C -0.667 175.382 176.094 -0.075 0.000 1.025 62 V CA -0.860 61.429 62.300 -0.018 0.000 0.859 62 V CB 1.325 33.154 31.823 0.010 0.000 0.988 62 V HN 0.587 nan 8.190 nan 0.000 0.431 63 I N 4.580 125.056 120.570 -0.157 0.000 2.466 63 I HA 0.708 4.878 4.170 -0.001 0.000 0.289 63 I C 1.001 177.001 176.117 -0.195 0.000 1.026 63 I CA 0.338 61.509 61.300 -0.215 0.000 1.078 63 I CB 0.843 38.627 38.000 -0.359 0.000 1.249 63 I HN 1.116 nan 8.210 nan 0.000 0.429 64 G N 4.819 113.516 108.800 -0.171 0.000 2.176 64 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.252 64 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.252 64 G C 0.168 174.961 174.900 -0.178 0.000 1.024 64 G CA 0.273 45.279 45.100 -0.155 0.000 0.755 64 G HN 0.787 nan 8.290 nan 0.000 0.507 65 V N -2.401 117.359 119.914 -0.257 0.000 3.185 65 V HA 0.693 4.813 4.120 -0.001 0.000 0.305 65 V C 1.411 177.290 176.094 -0.359 0.000 1.090 65 V CA -1.149 60.964 62.300 -0.312 0.000 1.107 65 V CB 0.724 32.318 31.823 -0.382 0.000 1.061 65 V HN 0.270 nan 8.190 nan 0.000 0.480 66 M N 2.066 121.524 119.600 -0.236 0.000 2.251 66 M HA 0.235 4.715 4.480 -0.001 0.000 0.343 66 M C -2.132 174.081 176.300 -0.145 0.000 1.245 66 M CA -1.476 53.740 55.300 -0.140 0.000 1.061 66 M CB -0.745 31.858 32.600 0.005 0.000 1.723 66 M HN 0.519 nan 8.290 nan 0.000 0.449 67 P HA -0.040 nan 4.420 nan 0.000 0.261 67 P C -0.602 176.749 177.300 0.085 0.000 1.173 67 P CA 0.386 63.432 63.100 -0.090 0.000 0.760 67 P CB 0.179 31.478 31.700 -0.669 0.000 0.783 68 Q N 2.102 122.062 119.800 0.267 0.000 3.026 68 Q HA 0.135 4.475 4.340 -0.001 0.000 0.258 68 Q C -0.435 175.648 176.000 0.137 0.000 1.388 68 Q CA 0.359 56.263 55.803 0.168 0.000 1.000 68 Q CB -0.316 28.495 28.738 0.121 0.000 1.634 68 Q HN 0.331 nan 8.270 nan 0.000 0.571 69 D N 0.884 121.320 120.400 0.059 0.000 2.602 69 D HA 0.106 4.746 4.640 -0.001 0.000 0.245 69 D C -0.102 176.240 176.300 0.070 0.000 1.325 69 D CA -0.558 53.454 54.000 0.020 0.000 0.952 69 D CB 1.252 41.897 40.800 -0.258 0.000 1.317 69 D HN 0.096 nan 8.370 nan 0.000 0.577 70 L N 3.008 124.273 121.223 0.071 0.000 2.362 70 L HA 0.210 4.550 4.340 -0.001 0.000 0.219 70 L C 2.242 179.152 176.870 0.068 0.000 1.134 70 L CA 1.687 56.567 54.840 0.066 0.000 0.807 70 L CB -0.222 41.867 42.059 0.050 0.000 0.927 70 L HN 0.676 nan 8.230 nan 0.000 0.447 71 G N -2.370 106.477 108.800 0.078 0.000 2.880 71 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.209 71 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.209 71 G C 0.401 175.356 174.900 0.091 0.000 1.157 71 G CA -0.316 44.827 45.100 0.071 0.000 0.779 71 G HN 0.192 nan 8.290 nan 0.000 0.539 72 F N 2.098 122.018 119.950 -0.049 0.000 2.438 72 F HA 0.413 4.940 4.527 -0.000 0.000 0.356 72 F C 0.167 175.944 175.800 -0.039 0.000 1.099 72 F CA -1.968 55.996 58.000 -0.060 0.000 1.185 72 F CB 0.755 39.694 39.000 -0.102 0.000 1.115 72 F HN -0.044 nan 8.300 nan 0.000 0.526 73 N N 5.361 123.594 118.700 -0.779 0.000 2.405 73 N HA 0.033 4.772 4.740 -0.001 0.000 0.260 73 N C 0.335 175.169 175.510 -1.127 0.000 1.152 73 N CA 0.290 52.916 53.050 -0.707 0.000 0.948 73 N CB 0.652 38.878 38.487 -0.434 0.000 1.111 73 N HN 0.777 nan 8.380 nan 0.000 0.485 74 Q N 1.700 121.161 119.800 -0.564 0.000 2.482 74 Q HA 0.013 4.353 4.340 -0.001 0.000 0.209 74 Q C 0.310 176.211 176.000 -0.167 0.000 0.961 74 Q CA 0.568 56.209 55.803 -0.270 0.000 0.945 74 Q CB 0.375 29.100 28.738 -0.021 0.000 1.012 74 Q HN 0.682 nan 8.270 nan 0.000 0.515 75 Q N -0.041 119.626 119.800 -0.222 0.000 2.360 75 Q HA 0.132 4.472 4.340 -0.001 0.000 0.202 75 Q C 0.190 176.122 176.000 -0.113 0.000 0.915 75 Q CA 0.270 55.996 55.803 -0.128 0.000 0.943 75 Q CB 0.451 29.121 28.738 -0.113 0.000 1.064 75 Q HN 0.380 nan 8.270 nan 0.000 0.511 76 L N 1.587 122.711 121.223 -0.166 0.000 2.326 76 L HA 0.202 4.541 4.340 -0.001 0.000 0.278 76 L C 0.092 176.995 176.870 0.055 0.000 1.092 76 L CA -0.817 53.988 54.840 -0.057 0.000 0.810 76 L CB 0.509 42.529 42.059 -0.066 0.000 1.153 76 L HN 0.008 nan 8.230 nan 0.000 0.439 77 L N 4.231 125.479 121.223 0.042 0.000 2.385 77 L HA 0.264 4.604 4.340 -0.001 0.000 0.285 77 L C 0.437 177.348 176.870 0.068 0.000 1.125 77 L CA 0.294 55.164 54.840 0.049 0.000 0.890 77 L CB 0.138 42.208 42.059 0.019 0.000 1.251 77 L HN 0.733 nan 8.230 nan 0.000 0.445 78 T N 1.592 116.205 114.554 0.099 0.000 2.948 78 T HA 0.605 4.955 4.350 -0.001 0.000 0.285 78 T C -0.122 174.589 174.700 0.018 0.000 1.019 78 T CA -0.948 61.196 62.100 0.073 0.000 1.013 78 T CB 1.583 70.516 68.868 0.108 0.000 1.117 78 T HN 0.498 nan 8.240 nan 0.000 0.533 79 K N 0.632 121.032 120.400 0.000 0.000 2.208 79 K HA 0.589 4.909 4.320 -0.001 0.000 0.247 79 K C -0.861 175.718 176.600 -0.035 0.000 0.953 79 K CA -0.899 55.378 56.287 -0.017 0.000 0.837 79 K CB 2.065 34.562 32.500 -0.005 0.000 1.131 79 K HN 0.695 nan 8.250 nan 0.000 0.431 80 T N 1.149 115.676 114.554 -0.045 0.000 2.833 80 T HA 0.259 4.608 4.350 -0.001 0.000 0.297 80 T C -0.480 174.203 174.700 -0.030 0.000 1.015 80 T CA -0.652 61.418 62.100 -0.049 0.000 0.963 80 T CB 1.025 69.844 68.868 -0.082 0.000 0.955 80 T HN 0.148 nan 8.240 nan 0.000 0.449 81 V N 5.338 125.249 119.914 -0.005 0.000 2.350 81 V HA 0.506 4.626 4.120 -0.001 0.000 0.276 81 V C -0.184 175.939 176.094 0.048 0.000 1.028 81 V CA -0.657 61.653 62.300 0.017 0.000 0.860 81 V CB 0.872 32.708 31.823 0.022 0.000 0.990 81 V HN 0.808 nan 8.190 nan 0.000 0.453 82 I N 3.864 124.475 120.570 0.068 0.000 2.436 82 I HA 0.578 4.747 4.170 -0.001 0.000 0.289 82 I C 1.066 177.256 176.117 0.122 0.000 1.010 82 I CA -0.113 61.268 61.300 0.135 0.000 1.098 82 I CB 2.016 40.131 38.000 0.190 0.000 1.266 82 I HN 0.687 nan 8.210 nan 0.000 0.434 83 G N 4.560 113.437 108.800 0.128 0.000 2.803 83 G HA2 0.174 4.134 3.960 -0.001 0.000 0.177 83 G HA3 0.174 4.134 3.960 -0.001 0.000 0.177 83 G C -0.513 174.448 174.900 0.103 0.000 1.629 83 G CA -0.102 45.058 45.100 0.100 0.000 1.077 83 G HN 0.531 nan 8.290 nan 0.000 0.556 84 D N -1.604 118.858 120.400 0.104 0.000 2.340 84 D HA 0.423 5.062 4.640 -0.001 0.000 0.240 84 D C -0.263 176.128 176.300 0.153 0.000 1.001 84 D CA -0.497 53.554 54.000 0.085 0.000 0.888 84 D CB 1.241 42.106 40.800 0.109 0.000 1.310 84 D HN 0.608 nan 8.370 nan 0.000 0.474 85 H N -0.980 118.179 119.070 0.149 0.000 2.899 85 H HA -0.144 4.412 4.556 -0.001 0.000 0.282 85 H C -0.206 175.141 175.328 0.030 0.000 1.198 85 H CA 0.532 56.643 56.048 0.105 0.000 1.140 85 H CB -1.027 28.778 29.762 0.072 0.000 1.317 85 H HN 0.237 nan 8.280 nan 0.000 0.375 86 N N 0.654 119.406 118.700 0.088 0.000 2.515 86 N HA 0.444 5.183 4.740 -0.001 0.000 0.279 86 N C 0.143 175.555 175.510 -0.163 0.000 1.164 86 N CA -0.129 52.889 53.050 -0.053 0.000 0.982 86 N CB 1.552 40.036 38.487 -0.006 0.000 1.170 86 N HN 0.190 nan 8.380 nan 0.000 0.474 87 I N 1.663 122.016 120.570 -0.362 0.000 2.436 87 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 87 I C -0.996 174.765 176.117 -0.594 0.000 1.010 87 I CA -0.606 60.453 61.300 -0.401 0.000 1.098 87 I CB 0.999 38.738 38.000 -0.436 0.000 1.266 87 I HN 0.248 nan 8.210 nan 0.000 0.434 88 F N 5.516 125.293 119.950 -0.289 0.000 2.403 88 F HA 0.500 5.026 4.527 -0.001 0.000 0.355 88 F C 0.615 176.343 175.800 -0.120 0.000 1.119 88 F CA -0.765 57.134 58.000 -0.169 0.000 1.007 88 F CB 0.788 39.667 39.000 -0.201 0.000 1.194 88 F HN 0.315 nan 8.300 nan 0.000 0.443 89 R N 0.890 121.340 120.500 -0.082 0.000 2.652 89 R HA 0.237 4.576 4.340 -0.001 0.000 0.272 89 R C -0.147 176.140 176.300 -0.022 0.000 1.162 89 R CA -0.834 55.147 56.100 -0.198 0.000 1.199 89 R CB 0.370 30.527 30.300 -0.238 0.000 1.166 89 R HN 0.514 nan 8.270 nan 0.000 0.597 90 E N 0.828 120.996 120.200 -0.053 0.000 2.585 90 E HA -0.082 4.268 4.350 -0.001 0.000 0.252 90 E C -0.444 176.107 176.600 -0.082 0.000 0.981 90 E CA 0.840 57.148 56.400 -0.152 0.000 0.943 90 E CB -0.383 29.236 29.700 -0.135 0.000 0.923 90 E HN 0.428 nan 8.360 nan 0.000 0.486 91 Y N -0.366 119.995 120.300 0.101 0.000 4.604 91 Y HA -0.343 4.206 4.550 -0.001 0.000 0.230 91 Y C 0.620 176.559 175.900 0.064 0.000 1.066 91 Y CA 0.415 58.559 58.100 0.073 0.000 1.990 91 Y CB -2.287 36.206 38.460 0.055 0.000 1.619 91 Y HN 0.481 nan 8.280 nan 0.000 0.649 92 S N 0.601 116.394 115.700 0.155 0.000 2.573 92 S HA 0.307 4.777 4.470 -0.001 0.000 0.277 92 S C 0.103 174.801 174.600 0.164 0.000 1.346 92 S CA -0.270 58.022 58.200 0.153 0.000 1.034 92 S CB 1.631 64.936 63.200 0.175 0.000 0.879 92 S HN 0.409 nan 8.310 nan 0.000 0.528 93 N N 1.574 120.377 118.700 0.170 0.000 2.607 93 N HA 0.296 5.035 4.740 -0.001 0.000 0.271 93 N C -1.756 173.898 175.510 0.241 0.000 1.142 93 N CA -0.541 52.647 53.050 0.230 0.000 0.810 93 N CB 0.549 39.221 38.487 0.308 0.000 1.306 93 N HN 0.588 nan 8.380 nan 0.000 0.536 94 I N 3.399 124.042 120.570 0.123 0.000 2.362 94 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 94 I C 0.398 176.562 176.117 0.078 0.000 0.994 94 I CA -0.459 60.851 61.300 0.018 0.000 1.158 94 I CB 0.812 38.737 38.000 -0.124 0.000 1.315 94 I HN 0.370 nan 8.210 nan 0.000 0.451 95 H N 5.243 124.226 119.070 -0.145 0.000 2.463 95 H HA 0.309 4.865 4.556 0.001 0.000 0.332 95 H C 0.082 175.331 175.328 -0.131 0.000 1.127 95 H CA -0.863 55.122 56.048 -0.104 0.000 1.238 95 H CB 2.533 32.264 29.762 -0.053 0.000 1.478 95 H HN 0.501 nan 8.280 nan 0.000 0.499 96 K N 1.513 121.868 120.400 -0.075 0.000 2.118 96 K HA 0.305 4.625 4.320 -0.001 0.000 0.240 96 K C 0.571 177.092 176.600 -0.131 0.000 1.035 96 K CA -0.661 55.563 56.287 -0.104 0.000 0.899 96 K CB 0.447 32.878 32.500 -0.116 0.000 1.085 96 K HN 0.546 nan 8.250 nan 0.000 0.498 97 G N -0.482 108.248 108.800 -0.116 0.000 2.667 97 G HA2 0.110 4.070 3.960 -0.001 0.000 0.250 97 G HA3 0.110 4.070 3.960 -0.001 0.000 0.250 97 G C 0.609 175.370 174.900 -0.232 0.000 1.212 97 G CA -0.179 44.848 45.100 -0.121 0.000 0.874 97 G HN 0.750 nan 8.290 nan 0.000 0.561 98 T N -2.830 111.621 114.554 -0.171 0.000 3.069 98 T HA 0.337 4.687 4.350 -0.001 0.000 0.252 98 T C 0.636 175.463 174.700 0.212 0.000 1.053 98 T CA 0.219 62.232 62.100 -0.146 0.000 0.964 98 T CB 0.139 68.902 68.868 -0.176 0.000 1.005 98 T HN 0.387 nan 8.240 nan 0.000 0.532 99 K N 0.375 120.860 120.400 0.141 0.000 2.482 99 K HA 0.433 4.752 4.320 -0.001 0.000 0.257 99 K C 0.070 176.735 176.600 0.108 0.000 0.969 99 K CA -0.722 55.653 56.287 0.147 0.000 0.842 99 K CB 2.306 34.877 32.500 0.118 0.000 1.359 99 K HN -0.123 nan 8.250 nan 0.000 0.441 100 E N 0.756 121.010 120.200 0.091 0.000 2.204 100 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 100 E C 0.459 177.090 176.600 0.052 0.000 0.990 100 E CA 1.497 57.935 56.400 0.064 0.000 0.821 100 E CB 0.107 29.835 29.700 0.048 0.000 0.750 100 E HN 0.492 nan 8.360 nan 0.000 0.477 101 D N -0.749 119.685 120.400 0.057 0.000 2.368 101 D HA 0.005 4.644 4.640 -0.001 0.000 0.218 101 D C -0.009 176.327 176.300 0.060 0.000 1.112 101 D CA -0.009 54.023 54.000 0.053 0.000 0.834 101 D CB 0.566 41.397 40.800 0.052 0.000 0.953 101 D HN -0.127 nan 8.370 nan 0.000 0.505 102 S N 1.724 117.462 115.700 0.063 0.000 2.252 102 S HA 0.380 4.849 4.470 -0.001 0.000 0.187 102 S C -2.821 171.797 174.600 0.030 0.000 1.587 102 S CA -1.155 57.083 58.200 0.063 0.000 1.215 102 S CB 0.755 64.012 63.200 0.096 0.000 1.085 102 S HN -0.044 nan 8.310 nan 0.000 0.466 103 P HA 0.268 nan 4.420 nan 0.000 0.279 103 P C -0.499 176.788 177.300 -0.023 0.000 1.252 103 P CA -0.296 62.803 63.100 -0.002 0.000 0.811 103 P CB 0.560 32.264 31.700 0.007 0.000 1.035 104 T N 0.846 115.374 114.554 -0.043 0.000 2.851 104 T HA 0.286 4.636 4.350 -0.001 0.000 0.298 104 T C 0.076 174.763 174.700 -0.022 0.000 0.977 104 T CA 0.002 62.069 62.100 -0.055 0.000 1.126 104 T CB 0.014 68.838 68.868 -0.073 0.000 0.916 104 T HN 0.102 nan 8.240 nan 0.000 0.529 105 V N 5.316 125.226 119.914 -0.007 0.000 2.487 105 V HA 0.540 4.659 4.120 -0.001 0.000 0.298 105 V C -0.240 175.885 176.094 0.052 0.000 1.028 105 V CA -0.799 61.516 62.300 0.025 0.000 0.860 105 V CB 1.636 33.478 31.823 0.032 0.000 0.991 105 V HN 0.780 nan 8.190 nan 0.000 0.427 106 I N 3.186 123.808 120.570 0.086 0.000 2.498 106 I HA 0.596 4.766 4.170 -0.001 0.000 0.290 106 I C 1.012 177.206 176.117 0.128 0.000 1.032 106 I CA -0.273 61.114 61.300 0.144 0.000 1.073 106 I CB 2.161 40.300 38.000 0.232 0.000 1.251 106 I HN 0.726 nan 8.210 nan 0.000 0.426 107 G N 5.193 114.054 108.800 0.102 0.000 3.152 107 G HA2 0.201 4.161 3.960 -0.001 0.000 0.157 107 G HA3 0.201 4.161 3.960 -0.001 0.000 0.157 107 G C -0.098 174.846 174.900 0.074 0.000 1.786 107 G CA -0.173 44.969 45.100 0.069 0.000 1.055 107 G HN 0.559 nan 8.290 nan 0.000 0.528 108 N N -0.316 118.404 118.700 0.033 0.000 2.292 108 N HA 0.343 5.082 4.740 -0.001 0.000 0.303 108 N C -0.407 175.089 175.510 -0.022 0.000 1.140 108 N CA -0.647 52.429 53.050 0.044 0.000 0.788 108 N CB 1.887 40.414 38.487 0.066 0.000 1.361 108 N HN 0.518 nan 8.380 nan 0.000 0.489 109 K N -0.651 119.759 120.400 0.017 0.000 3.160 109 K HA -0.164 4.156 4.320 -0.001 0.000 0.280 109 K C -0.525 175.993 176.600 -0.136 0.000 1.154 109 K CA 0.577 56.839 56.287 -0.041 0.000 0.822 109 K CB -1.161 31.282 32.500 -0.096 0.000 1.239 109 K HN 0.584 nan 8.250 nan 0.000 0.489 110 N N 0.183 118.785 118.700 -0.164 0.000 2.483 110 N HA 0.217 4.957 4.740 -0.001 0.000 0.269 110 N C -0.731 174.538 175.510 -0.403 0.000 1.209 110 N CA 0.051 52.896 53.050 -0.342 0.000 0.969 110 N CB 0.595 38.827 38.487 -0.424 0.000 1.173 110 N HN 0.091 nan 8.380 nan 0.000 0.475 111 Y N 0.778 120.654 120.300 -0.707 0.000 2.346 111 Y HA 0.372 4.921 4.550 -0.001 0.000 0.332 111 Y C -1.427 174.030 175.900 -0.740 0.000 0.985 111 Y CA -0.858 56.915 58.100 -0.545 0.000 1.112 111 Y CB 0.661 38.944 38.460 -0.294 0.000 1.170 111 Y HN 0.339 nan 8.280 nan 0.000 0.447 112 F N 6.540 126.225 119.950 -0.441 0.000 2.325 112 F HA 0.453 4.979 4.527 -0.001 0.000 0.369 112 F C 0.165 175.831 175.800 -0.224 0.000 1.095 112 F CA -0.634 57.203 58.000 -0.272 0.000 1.082 112 F CB 0.811 39.611 39.000 -0.333 0.000 1.289 112 F HN 0.327 nan 8.300 nan 0.000 0.462 113 M N 1.459 121.110 119.600 0.084 0.000 2.103 113 M HA 0.267 4.746 4.480 -0.001 0.000 0.291 113 M C 1.147 177.409 176.300 -0.064 0.000 1.216 113 M CA -0.202 55.149 55.300 0.084 0.000 1.132 113 M CB 0.324 33.046 32.600 0.203 0.000 1.396 113 M HN 0.720 nan 8.290 nan 0.000 0.479 114 G N 0.844 109.555 108.800 -0.149 0.000 2.321 114 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.237 114 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.237 114 G C 0.395 174.958 174.900 -0.562 0.000 1.282 114 G CA -0.261 44.664 45.100 -0.292 0.000 0.886 114 G HN 0.929 nan 8.290 nan 0.000 0.528 115 N N -1.201 117.415 118.700 -0.141 0.000 2.828 115 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 115 N C 0.909 176.401 175.510 -0.030 0.000 1.044 115 N CA 1.303 54.321 53.050 -0.055 0.000 0.851 115 N CB -1.427 37.011 38.487 -0.082 0.000 1.136 115 N HN 1.017 nan 8.380 nan 0.000 0.572 116 S N -0.450 115.241 115.700 -0.015 0.000 2.592 116 S HA 0.409 4.878 4.470 -0.001 0.000 0.271 116 S C -0.137 174.550 174.600 0.146 0.000 1.326 116 S CA -0.399 57.842 58.200 0.069 0.000 1.024 116 S CB 2.043 65.305 63.200 0.103 0.000 0.921 116 S HN 0.407 nan 8.310 nan 0.000 0.527 117 H N 0.408 119.488 119.070 0.017 0.000 2.689 117 H HA 0.609 5.164 4.556 -0.002 0.000 0.346 117 H C -1.649 173.648 175.328 -0.052 0.000 1.037 117 H CA -0.758 55.273 56.048 -0.028 0.000 1.234 117 H CB 1.456 31.168 29.762 -0.082 0.000 1.572 117 H HN 0.526 nan 8.280 nan 0.000 0.524 118 V N 5.580 125.107 119.914 -0.644 0.000 2.326 118 V HA 0.462 4.582 4.120 -0.001 0.000 0.281 118 V C 1.008 176.614 176.094 -0.813 0.000 1.015 118 V CA -0.210 61.757 62.300 -0.556 0.000 0.823 118 V CB 1.165 32.832 31.823 -0.260 0.000 1.009 118 V HN 1.031 nan 8.190 nan 0.000 0.436 119 G N 2.742 111.040 108.800 -0.837 0.000 2.606 119 G HA2 0.326 4.285 3.960 -0.001 0.000 0.252 119 G HA3 0.326 4.285 3.960 -0.001 0.000 0.252 119 G C -0.015 174.629 174.900 -0.427 0.000 1.206 119 G CA -0.414 44.304 45.100 -0.638 0.000 0.861 119 G HN 1.103 nan 8.290 nan 0.000 0.561 120 H N -1.081 117.840 119.070 -0.248 0.000 3.115 120 H HA 0.074 4.630 4.556 0.000 0.000 0.324 120 H C 0.321 175.409 175.328 -0.401 0.000 1.007 120 H CA 0.351 56.237 56.048 -0.270 0.000 1.385 120 H CB 0.194 29.790 29.762 -0.278 0.000 1.351 120 H HN 0.599 nan 8.280 nan 0.000 0.592 121 D N -0.254 120.010 120.400 -0.226 0.000 3.077 121 D HA -0.237 4.403 4.640 -0.001 0.000 0.212 121 D C -0.336 175.789 176.300 -0.290 0.000 1.125 121 D CA 0.950 54.774 54.000 -0.295 0.000 0.970 121 D CB -1.794 38.677 40.800 -0.549 0.000 1.110 121 D HN 0.586 nan 8.370 nan 0.000 0.419 122 C N 1.230 120.364 119.300 -0.276 0.000 2.679 122 C HA 0.217 4.676 4.460 -0.001 0.000 0.417 122 C C 0.910 175.836 174.990 -0.106 0.000 1.302 122 C CA -0.232 58.663 59.018 -0.205 0.000 1.973 122 C CB 0.049 27.667 27.740 -0.202 0.000 2.715 122 C HN 0.196 nan 8.230 nan 0.000 0.628 123 I N 4.057 124.582 120.570 -0.076 0.000 2.439 123 I HA 0.437 4.607 4.170 -0.001 0.000 0.285 123 I C -0.468 175.653 176.117 0.006 0.000 1.021 123 I CA -0.365 60.927 61.300 -0.014 0.000 1.091 123 I CB 1.099 39.107 38.000 0.014 0.000 1.242 123 I HN 0.376 nan 8.210 nan 0.000 0.439 124 L N 4.937 126.183 121.223 0.039 0.000 2.365 124 L HA 0.728 5.068 4.340 -0.001 0.000 0.273 124 L C 0.954 177.854 176.870 0.049 0.000 1.000 124 L CA 0.004 54.876 54.840 0.053 0.000 0.819 124 L CB 1.903 44.024 42.059 0.103 0.000 1.284 124 L HN 0.702 nan 8.230 nan 0.000 0.418 125 G N 1.663 110.480 108.800 0.028 0.000 3.152 125 G HA2 0.164 4.124 3.960 -0.001 0.000 0.157 125 G HA3 0.164 4.124 3.960 -0.001 0.000 0.157 125 G C -0.168 174.710 174.900 -0.037 0.000 1.786 125 G CA -0.242 44.864 45.100 0.011 0.000 1.055 125 G HN 0.535 nan 8.290 nan 0.000 0.528 126 N N 0.532 119.170 118.700 -0.103 0.000 2.319 126 N HA 0.274 5.013 4.740 -0.001 0.000 0.305 126 N C -0.318 174.941 175.510 -0.418 0.000 1.103 126 N CA -0.658 52.273 53.050 -0.197 0.000 0.815 126 N CB 1.521 39.907 38.487 -0.169 0.000 1.288 126 N HN 0.482 nan 8.380 nan 0.000 0.493 127 N N 0.060 118.484 118.700 -0.459 0.000 2.782 127 N HA -0.164 4.576 4.740 -0.001 0.000 0.251 127 N C -0.947 174.265 175.510 -0.497 0.000 1.101 127 N CA 0.581 53.227 53.050 -0.674 0.000 0.764 127 N CB -0.876 36.624 38.487 -1.646 0.000 1.122 127 N HN 0.601 nan 8.380 nan 0.000 0.561 128 N N 0.839 119.333 118.700 -0.343 0.000 2.515 128 N HA 0.408 5.147 4.740 -0.001 0.000 0.279 128 N C 0.336 175.696 175.510 -0.250 0.000 1.164 128 N CA 0.076 52.980 53.050 -0.243 0.000 0.982 128 N CB 1.201 39.561 38.487 -0.211 0.000 1.170 128 N HN 0.171 nan 8.380 nan 0.000 0.474 129 I N 1.762 122.273 120.570 -0.098 0.000 2.389 129 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 129 I C -0.640 175.448 176.117 -0.048 0.000 0.999 129 I CA -0.785 60.497 61.300 -0.029 0.000 1.129 129 I CB 1.667 39.783 38.000 0.194 0.000 1.288 129 I HN 0.148 nan 8.210 nan 0.000 0.444 130 L N 7.076 128.207 121.223 -0.154 0.000 2.283 130 L HA 0.443 4.783 4.340 -0.001 0.000 0.281 130 L C 0.240 177.118 176.870 0.014 0.000 1.033 130 L CA 0.218 55.009 54.840 -0.082 0.000 0.848 130 L CB 1.025 43.061 42.059 -0.039 0.000 1.226 130 L HN 0.555 nan 8.230 nan 0.000 0.429 131 T N 2.786 117.339 114.554 -0.001 0.000 2.766 131 T HA 0.078 4.428 4.350 -0.001 0.000 0.295 131 T C 0.141 174.894 174.700 0.088 0.000 1.024 131 T CA -0.239 61.904 62.100 0.071 0.000 1.018 131 T CB 0.139 69.013 68.868 0.010 0.000 1.002 131 T HN 0.389 nan 8.240 nan 0.000 0.532 132 H N 0.524 119.632 119.070 0.063 0.000 3.192 132 H HA 0.028 4.583 4.556 -0.002 0.000 0.295 132 H C 1.590 176.947 175.328 0.048 0.000 0.943 132 H CA 1.823 57.911 56.048 0.067 0.000 1.416 132 H CB -0.307 29.494 29.762 0.064 0.000 1.434 132 H HN 1.005 nan 8.280 nan 0.000 0.565 133 G N 2.978 111.742 108.800 -0.061 0.000 2.189 133 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.267 133 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.267 133 G C 0.480 175.399 174.900 0.032 0.000 0.975 133 G CA 0.436 45.555 45.100 0.030 0.000 0.644 133 G HN 0.932 nan 8.290 nan 0.000 0.537 134 A N -0.441 122.394 122.820 0.024 0.000 2.407 134 A HA 0.709 5.029 4.320 -0.001 0.000 0.248 134 A C 0.614 178.220 177.584 0.035 0.000 1.082 134 A CA 0.491 52.535 52.037 0.012 0.000 0.785 134 A CB 0.905 19.894 19.000 -0.018 0.000 1.020 134 A HN 1.903 nan 8.150 nan 0.000 0.489 135 V N 1.007 120.938 119.914 0.028 0.000 2.531 135 V HA 0.689 4.809 4.120 -0.001 0.000 0.301 135 V C -0.642 175.460 176.094 0.012 0.000 1.034 135 V CA -0.733 61.607 62.300 0.067 0.000 0.865 135 V CB 1.046 32.914 31.823 0.076 0.000 0.995 135 V HN 0.667 nan 8.190 nan 0.000 0.424 136 L N 5.136 126.335 121.223 -0.039 0.000 2.272 136 L HA 0.814 5.154 4.340 -0.001 0.000 0.289 136 L C 0.997 177.764 176.870 -0.171 0.000 1.032 136 L CA -0.452 54.319 54.840 -0.116 0.000 0.810 136 L CB 1.372 43.343 42.059 -0.148 0.000 1.205 136 L HN 0.937 nan 8.230 nan 0.000 0.422 137 A N 2.660 125.379 122.820 -0.169 0.000 2.387 137 A HA 0.494 4.814 4.320 -0.001 0.000 0.251 137 A C 0.855 178.199 177.584 -0.401 0.000 1.113 137 A CA 0.292 52.183 52.037 -0.243 0.000 0.794 137 A CB -0.008 18.835 19.000 -0.261 0.000 1.069 137 A HN 0.808 nan 8.150 nan 0.000 0.506 138 G N -1.611 106.835 108.800 -0.590 0.000 2.647 138 G HA2 0.339 4.299 3.960 -0.001 0.000 0.234 138 G HA3 0.339 4.299 3.960 -0.001 0.000 0.234 138 G C 0.233 174.742 174.900 -0.652 0.000 1.252 138 G CA 0.614 45.141 45.100 -0.956 0.000 0.846 138 G HN 1.100 nan 8.290 nan 0.000 0.589 139 H N -1.994 116.734 119.070 -0.570 0.000 2.820 139 H HA -0.166 4.389 4.556 -0.001 0.000 0.295 139 H C 0.247 175.290 175.328 -0.475 0.000 1.187 139 H CA 0.771 56.500 56.048 -0.532 0.000 1.144 139 H CB -2.025 27.159 29.762 -0.963 0.000 1.354 139 H HN 0.275 nan 8.280 nan 0.000 0.395 140 V N 1.210 120.940 119.914 -0.306 0.000 2.539 140 V HA 0.349 4.469 4.120 -0.001 0.000 0.292 140 V C 0.923 176.860 176.094 -0.263 0.000 1.045 140 V CA -0.066 62.076 62.300 -0.264 0.000 0.945 140 V CB 2.134 33.841 31.823 -0.193 0.000 0.993 140 V HN 0.298 nan 8.190 nan 0.000 0.464 141 T N 5.829 120.180 114.554 -0.338 0.000 2.812 141 T HA 0.663 5.013 4.350 -0.001 0.000 0.282 141 T C -0.782 173.882 174.700 -0.060 0.000 0.990 141 T CA -0.360 61.583 62.100 -0.262 0.000 0.960 141 T CB 1.256 69.795 68.868 -0.548 0.000 0.948 141 T HN 0.221 nan 8.240 nan 0.000 0.438 142 L N 2.324 123.558 121.223 0.018 0.000 2.334 142 L HA 0.730 5.070 4.340 -0.001 0.000 0.276 142 L C 1.135 178.073 176.870 0.114 0.000 1.014 142 L CA -0.066 54.819 54.840 0.074 0.000 0.815 142 L CB 1.558 43.631 42.059 0.025 0.000 1.268 142 L HN 0.812 nan 8.230 nan 0.000 0.428 143 G N 1.255 110.145 108.800 0.150 0.000 3.224 143 G HA2 0.141 4.101 3.960 -0.001 0.000 0.161 143 G HA3 0.141 4.101 3.960 -0.001 0.000 0.161 143 G C -0.194 174.732 174.900 0.043 0.000 1.872 143 G CA -0.230 44.953 45.100 0.138 0.000 1.012 143 G HN 0.539 nan 8.290 nan 0.000 0.504 144 N N -0.781 117.930 118.700 0.019 0.000 2.314 144 N HA 0.415 5.154 4.740 -0.001 0.000 0.304 144 N C -0.718 174.721 175.510 -0.119 0.000 1.073 144 N CA -0.684 52.327 53.050 -0.066 0.000 0.822 144 N CB 1.722 40.233 38.487 0.039 0.000 1.280 144 N HN 0.323 nan 8.380 nan 0.000 0.489 145 F N -1.252 118.514 119.950 -0.306 0.000 3.084 145 F HA -0.274 4.252 4.527 -0.002 0.000 0.286 145 F C 0.571 176.235 175.800 -0.227 0.000 0.855 145 F CA 0.342 58.120 58.000 -0.369 0.000 1.091 145 F CB -1.703 36.798 39.000 -0.833 0.000 1.177 145 F HN 0.517 nan 8.300 nan 0.000 0.542 146 A N 0.196 123.009 122.820 -0.011 0.000 2.363 146 A HA 0.546 4.865 4.320 -0.001 0.000 0.270 146 A C -0.514 177.140 177.584 0.118 0.000 1.121 146 A CA -0.149 51.918 52.037 0.049 0.000 0.800 146 A CB 0.332 19.345 19.000 0.022 0.000 1.052 146 A HN 0.337 nan 8.150 nan 0.000 0.493 147 F N 4.317 124.249 119.950 -0.030 0.000 2.402 147 F HA 0.551 5.078 4.527 0.001 0.000 0.355 147 F C -0.708 175.072 175.800 -0.034 0.000 1.123 147 F CA -1.664 56.312 58.000 -0.039 0.000 1.021 147 F CB 0.858 39.844 39.000 -0.022 0.000 1.160 147 F HN 0.364 nan 8.300 nan 0.000 0.451 148 I N 5.431 125.755 120.570 -0.409 0.000 2.355 148 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 148 I C 0.464 176.175 176.117 -0.677 0.000 0.999 148 I CA -0.240 60.802 61.300 -0.430 0.000 1.163 148 I CB 1.143 39.027 38.000 -0.193 0.000 1.316 148 I HN 0.548 nan 8.210 nan 0.000 0.454 149 S N 4.335 119.606 115.700 -0.716 0.000 2.632 149 S HA 0.551 5.021 4.470 -0.001 0.000 0.267 149 S C 0.561 175.023 174.600 -0.229 0.000 1.193 149 S CA -0.235 57.615 58.200 -0.583 0.000 1.003 149 S CB 1.129 64.064 63.200 -0.442 0.000 1.073 149 S HN 0.779 nan 8.310 nan 0.000 0.553 150 G N 0.165 108.902 108.800 -0.105 0.000 2.442 150 G HA2 0.434 4.394 3.960 -0.001 0.000 0.249 150 G HA3 0.434 4.394 3.960 -0.001 0.000 0.249 150 G C 0.096 174.988 174.900 -0.013 0.000 1.263 150 G CA -0.413 44.681 45.100 -0.010 0.000 0.846 150 G HN 1.013 nan 8.290 nan 0.000 0.555 151 L N -0.115 121.118 121.223 0.015 0.000 4.001 151 L HA -0.187 4.153 4.340 -0.001 0.000 0.413 151 L C 0.549 177.411 176.870 -0.014 0.000 1.185 151 L CA -0.279 54.567 54.840 0.011 0.000 0.963 151 L CB -2.005 40.066 42.059 0.019 0.000 1.976 151 L HN 0.300 nan 8.230 nan 0.000 0.939 152 V N 0.328 120.221 119.914 -0.034 0.000 2.686 152 V HA 0.581 4.700 4.120 -0.001 0.000 0.295 152 V C 0.927 177.006 176.094 -0.025 0.000 1.055 152 V CA 0.469 62.743 62.300 -0.043 0.000 1.050 152 V CB 1.577 33.353 31.823 -0.078 0.000 0.984 152 V HN 0.367 nan 8.190 nan 0.000 0.482 153 A N 4.775 127.584 122.820 -0.018 0.000 2.330 153 A HA 0.783 5.103 4.320 -0.001 0.000 0.313 153 A C -0.916 176.667 177.584 -0.002 0.000 1.124 153 A CA -0.494 51.538 52.037 -0.009 0.000 0.774 153 A CB 1.467 20.465 19.000 -0.004 0.000 1.198 153 A HN 0.623 nan 8.150 nan 0.000 0.465 154 V N 3.866 123.775 119.914 -0.008 0.000 2.417 154 V HA 0.267 4.387 4.120 -0.001 0.000 0.291 154 V C 0.299 176.402 176.094 0.016 0.000 1.024 154 V CA -0.710 61.595 62.300 0.009 0.000 0.861 154 V CB 1.310 33.123 31.823 -0.017 0.000 0.985 154 V HN 0.963 nan 8.190 nan 0.000 0.436 155 H N 3.644 122.694 119.070 -0.033 0.000 2.790 155 H HA 0.163 4.719 4.556 -0.001 0.000 0.358 155 H C -0.012 175.278 175.328 -0.063 0.000 1.103 155 H CA -0.356 55.675 56.048 -0.028 0.000 1.426 155 H CB 0.974 30.744 29.762 0.012 0.000 1.424 155 H HN 0.722 nan 8.280 nan 0.000 0.599 156 Q N 3.396 123.072 119.800 -0.206 0.000 2.348 156 Q HA -0.052 4.288 4.340 -0.001 0.000 0.331 156 Q C 0.040 176.087 176.000 0.078 0.000 1.099 156 Q CA 0.762 56.413 55.803 -0.255 0.000 1.021 156 Q CB -0.248 28.243 28.738 -0.411 0.000 1.166 156 Q HN 0.668 nan 8.270 nan 0.000 0.393 157 F N -2.552 117.426 119.950 0.047 0.000 2.699 157 F HA -0.279 4.247 4.527 -0.002 0.000 0.343 157 F C -0.092 175.711 175.800 0.005 0.000 0.633 157 F CA -0.090 57.916 58.000 0.009 0.000 1.365 157 F CB -2.084 36.945 39.000 0.047 0.000 1.795 157 F HN 0.542 nan 8.300 nan 0.000 0.304 158 C N 1.033 120.392 119.300 0.098 0.000 2.534 158 C HA 0.593 5.053 4.460 -0.001 0.000 0.385 158 C C 0.573 175.527 174.990 -0.059 0.000 1.264 158 C CA -0.257 58.821 59.018 0.101 0.000 2.342 158 C CB 0.205 28.003 27.740 0.096 0.000 2.564 158 C HN 0.196 nan 8.230 nan 0.000 0.603 159 F N 0.948 120.938 119.950 0.066 0.000 2.480 159 F HA 0.570 5.095 4.527 -0.002 0.000 0.329 159 F C 0.049 176.004 175.800 0.258 0.000 1.091 159 F CA -0.575 57.497 58.000 0.121 0.000 0.972 159 F CB 1.383 40.374 39.000 -0.014 0.000 1.150 159 F HN 0.162 nan 8.300 nan 0.000 0.467 160 V N 2.772 122.922 119.914 0.393 0.000 2.376 160 V HA 0.540 4.660 4.120 -0.001 0.000 0.287 160 V C 0.420 176.677 176.094 0.272 0.000 1.015 160 V CA -0.925 61.533 62.300 0.263 0.000 0.834 160 V CB 1.059 32.949 31.823 0.112 0.000 1.001 160 V HN 0.915 nan 8.190 nan 0.000 0.428 161 G N 2.683 111.547 108.800 0.107 0.000 2.606 161 G HA2 0.285 4.244 3.960 -0.001 0.000 0.252 161 G HA3 0.285 4.244 3.960 -0.001 0.000 0.252 161 G C -0.329 174.590 174.900 0.032 0.000 1.206 161 G CA -0.447 44.630 45.100 -0.039 0.000 0.861 161 G HN 0.658 nan 8.290 nan 0.000 0.561 162 D N -0.457 120.039 120.400 0.159 0.000 2.525 162 D HA 0.025 4.665 4.640 -0.001 0.000 0.235 162 D C 0.238 176.617 176.300 0.133 0.000 1.137 162 D CA 0.958 55.038 54.000 0.133 0.000 0.868 162 D CB 0.019 41.010 40.800 0.318 0.000 1.180 162 D HN 0.466 nan 8.370 nan 0.000 0.465 163 Y N -1.445 118.942 120.300 0.146 0.000 4.409 163 Y HA -0.319 4.230 4.550 -0.002 0.000 0.228 163 Y C 0.877 176.815 175.900 0.063 0.000 1.108 163 Y CA 0.691 58.869 58.100 0.129 0.000 1.955 163 Y CB -2.017 36.546 38.460 0.171 0.000 1.615 163 Y HN 0.339 nan 8.280 nan 0.000 0.665 164 S N 0.118 115.885 115.700 0.112 0.000 2.652 164 S HA 0.721 5.191 4.470 -0.001 0.000 0.270 164 S C -0.126 174.531 174.600 0.094 0.000 1.243 164 S CA -0.758 57.479 58.200 0.062 0.000 0.999 164 S CB 2.444 65.633 63.200 -0.019 0.000 0.973 164 S HN 0.361 nan 8.310 nan 0.000 0.544 165 M N 2.089 121.729 119.600 0.065 0.000 2.327 165 M HA 0.540 5.020 4.480 -0.001 0.000 0.298 165 M C -2.171 174.113 176.300 -0.026 0.000 1.065 165 M CA -0.731 54.613 55.300 0.073 0.000 0.916 165 M CB 1.835 34.531 32.600 0.160 0.000 1.630 165 M HN 0.579 nan 8.290 nan 0.000 0.442 166 V N 4.335 124.183 119.914 -0.110 0.000 2.357 166 V HA 0.642 4.762 4.120 -0.001 0.000 0.284 166 V C 0.392 176.378 176.094 -0.181 0.000 1.018 166 V CA -0.794 61.430 62.300 -0.127 0.000 0.841 166 V CB 0.880 32.629 31.823 -0.123 0.000 0.991 166 V HN 0.986 nan 8.190 nan 0.000 0.437 167 A N 3.826 126.577 122.820 -0.114 0.000 2.346 167 A HA 0.655 4.975 4.320 -0.001 0.000 0.252 167 A C 1.022 178.543 177.584 -0.105 0.000 1.089 167 A CA 0.325 52.303 52.037 -0.099 0.000 0.797 167 A CB 0.161 19.132 19.000 -0.049 0.000 1.047 167 A HN 1.172 nan 8.150 nan 0.000 0.494 168 G N -1.065 107.684 108.800 -0.084 0.000 2.353 168 G HA2 0.403 4.362 3.960 -0.001 0.000 0.239 168 G HA3 0.403 4.362 3.960 -0.001 0.000 0.239 168 G C 0.402 175.274 174.900 -0.047 0.000 1.295 168 G CA 0.296 45.356 45.100 -0.067 0.000 0.884 168 G HN 1.489 nan 8.290 nan 0.000 0.537 169 L N -0.866 120.333 121.223 -0.040 0.000 4.291 169 L HA -0.204 4.136 4.340 -0.001 0.000 0.413 169 L C 1.473 178.326 176.870 -0.029 0.000 1.162 169 L CA 0.228 55.052 54.840 -0.026 0.000 0.961 169 L CB -1.715 40.334 42.059 -0.017 0.000 2.095 169 L HN 0.874 nan 8.230 nan 0.000 0.838 170 A N 0.776 123.572 122.820 -0.041 0.000 2.401 170 A HA 0.397 4.716 4.320 -0.001 0.000 0.259 170 A C 0.580 178.149 177.584 -0.026 0.000 1.103 170 A CA -0.038 51.976 52.037 -0.038 0.000 0.789 170 A CB 0.625 19.593 19.000 -0.053 0.000 1.035 170 A HN 0.198 nan 8.150 nan 0.000 0.491 171 K N 3.376 123.766 120.400 -0.016 0.000 2.266 171 K HA 0.414 4.734 4.320 -0.001 0.000 0.274 171 K C -1.249 175.353 176.600 0.003 0.000 1.090 171 K CA -0.239 56.048 56.287 -0.000 0.000 0.925 171 K CB 0.506 33.010 32.500 0.006 0.000 1.225 171 K HN 0.451 nan 8.250 nan 0.000 0.458 172 V N 5.921 125.843 119.914 0.013 0.000 2.385 172 V HA 0.059 4.179 4.120 -0.001 0.000 0.269 172 V C 1.018 177.143 176.094 0.052 0.000 1.043 172 V CA -0.321 61.991 62.300 0.020 0.000 0.906 172 V CB 1.015 32.848 31.823 0.015 0.000 0.995 172 V HN 0.698 nan 8.190 nan 0.000 0.467 173 V N 1.493 121.414 119.914 0.013 0.000 3.604 173 V HA 0.408 4.527 4.120 -0.001 0.000 0.277 173 V C 0.460 176.501 176.094 -0.088 0.000 1.399 173 V CA 0.351 62.617 62.300 -0.056 0.000 1.034 173 V CB -0.086 31.678 31.823 -0.098 0.000 0.824 173 V HN 0.753 nan 8.190 nan 0.000 0.439 174 Q N 0.032 119.822 119.800 -0.018 0.000 2.668 174 Q HA 0.415 4.754 4.340 -0.001 0.000 0.298 174 Q C -1.357 174.676 176.000 0.055 0.000 1.071 174 Q CA -1.091 54.715 55.803 0.005 0.000 0.789 174 Q CB 1.543 30.278 28.738 -0.005 0.000 1.497 174 Q HN 0.267 nan 8.270 nan 0.000 0.460 175 D N 0.641 121.086 120.400 0.076 0.000 2.423 175 D HA 0.112 4.752 4.640 -0.001 0.000 0.238 175 D C -0.858 175.548 176.300 0.176 0.000 1.142 175 D CA 0.251 54.354 54.000 0.172 0.000 0.884 175 D CB 0.801 41.685 40.800 0.141 0.000 1.199 175 D HN 0.043 nan 8.370 nan 0.000 0.438 176 V N 4.907 124.957 119.914 0.225 0.000 2.318 176 V HA 0.245 4.364 4.120 -0.001 0.000 0.271 176 V C -1.925 174.138 176.094 -0.051 0.000 1.030 176 V CA -1.472 60.877 62.300 0.081 0.000 0.844 176 V CB 1.136 32.983 31.823 0.040 0.000 1.015 176 V HN 0.455 nan 8.190 nan 0.000 0.460 177 P HA 0.238 nan 4.420 nan 0.000 0.272 177 P C -2.699 174.304 177.300 -0.494 0.000 1.223 177 P CA -1.744 61.044 63.100 -0.521 0.000 0.784 177 P CB 0.148 31.835 31.700 -0.021 0.000 0.923 178 P HA -0.052 nan 4.420 nan 0.000 0.267 178 P C -0.324 176.818 177.300 -0.263 0.000 1.200 178 P CA 0.543 63.263 63.100 -0.633 0.000 0.772 178 P CB -0.264 30.829 31.700 -1.012 0.000 0.855 179 Y N -1.920 118.487 120.300 0.179 0.000 4.798 179 Y HA -0.220 4.329 4.550 -0.001 0.000 0.237 179 Y C 0.506 176.447 175.900 0.068 0.000 1.017 179 Y CA 0.777 58.974 58.100 0.162 0.000 2.010 179 Y CB -2.774 35.831 38.460 0.242 0.000 1.582 179 Y HN 0.186 nan 8.280 nan 0.000 0.621 180 S N -0.835 114.900 115.700 0.058 0.000 2.664 180 S HA 0.782 5.252 4.470 -0.001 0.000 0.304 180 S C 0.295 174.868 174.600 -0.045 0.000 1.099 180 S CA -0.661 57.502 58.200 -0.062 0.000 1.003 180 S CB 2.347 65.427 63.200 -0.199 0.000 1.092 180 S HN 0.129 nan 8.310 nan 0.000 0.525 181 T N 1.759 116.269 114.554 -0.074 0.000 2.797 181 T HA 0.596 4.945 4.350 -0.001 0.000 0.279 181 T C -0.852 173.781 174.700 -0.112 0.000 0.991 181 T CA -0.400 61.663 62.100 -0.061 0.000 0.979 181 T CB 1.124 69.971 68.868 -0.034 0.000 0.943 181 T HN 0.305 nan 8.240 nan 0.000 0.444 182 V N 3.082 122.940 119.914 -0.093 0.000 2.604 182 V HA 0.721 4.841 4.120 -0.001 0.000 0.305 182 V C -0.750 175.290 176.094 -0.088 0.000 1.043 182 V CA -0.681 61.555 62.300 -0.107 0.000 0.888 182 V CB 2.110 33.881 31.823 -0.086 0.000 0.995 182 V HN 0.993 nan 8.190 nan 0.000 0.429 183 D N 2.083 122.428 120.400 -0.092 0.000 2.803 183 D HA 0.672 5.312 4.640 -0.001 0.000 0.218 183 D C -0.303 175.959 176.300 -0.064 0.000 1.245 183 D CA 0.923 54.880 54.000 -0.072 0.000 0.821 183 D CB 2.010 42.771 40.800 -0.065 0.000 1.626 183 D HN 1.070 nan 8.370 nan 0.000 0.487 184 G N 1.934 110.705 108.800 -0.048 0.000 2.384 184 G HA2 0.227 4.187 3.960 -0.001 0.000 0.668 184 G HA3 0.227 4.187 3.960 -0.001 0.000 0.668 184 G C -1.588 173.294 174.900 -0.029 0.000 1.280 184 G CA -0.649 44.429 45.100 -0.037 0.000 0.992 184 G HN 0.733 nan 8.290 nan 0.000 0.512 185 N N 1.135 119.823 118.700 -0.021 0.000 2.594 185 N HA 0.519 5.258 4.740 -0.001 0.000 0.280 185 N C -2.188 173.316 175.510 -0.011 0.000 1.156 185 N CA -0.967 52.075 53.050 -0.014 0.000 0.831 185 N CB 1.384 39.866 38.487 -0.009 0.000 1.379 185 N HN 0.704 nan 8.380 nan 0.000 0.536 186 P HA 0.221 nan 4.420 nan 0.000 0.271 186 P C -0.200 177.085 177.300 -0.025 0.000 1.216 186 P CA -0.222 62.870 63.100 -0.014 0.000 0.776 186 P CB 0.595 32.289 31.700 -0.010 0.000 0.881 187 S N 1.249 116.932 115.700 -0.029 0.000 2.601 187 S HA 0.549 5.019 4.470 -0.001 0.000 0.271 187 S C 0.224 174.787 174.600 -0.062 0.000 1.305 187 S CA -0.466 57.707 58.200 -0.046 0.000 1.022 187 S CB 0.661 63.835 63.200 -0.044 0.000 0.940 187 S HN 0.734 nan 8.310 nan 0.000 0.525 188 T N -1.456 113.040 114.554 -0.096 0.000 2.906 188 T HA 0.561 4.911 4.350 -0.001 0.000 0.295 188 T C -0.480 174.081 174.700 -0.231 0.000 1.075 188 T CA -0.943 61.069 62.100 -0.147 0.000 1.005 188 T CB 0.895 69.674 68.868 -0.149 0.000 1.136 188 T HN 0.555 nan 8.240 nan 0.000 0.498 189 V N 2.890 122.592 119.914 -0.353 0.000 2.446 189 V HA 0.097 4.217 4.120 -0.001 0.000 0.276 189 V C 1.284 176.916 176.094 -0.770 0.000 1.030 189 V CA -0.071 61.928 62.300 -0.503 0.000 1.033 189 V CB 0.644 32.103 31.823 -0.607 0.000 0.993 189 V HN 0.894 nan 8.190 nan 0.000 0.477 190 V N 4.208 123.842 119.914 -0.466 0.000 2.500 190 V HA 0.398 4.517 4.120 -0.001 0.000 0.243 190 V C 1.243 177.191 176.094 -0.243 0.000 1.039 190 V CA 1.731 63.830 62.300 -0.335 0.000 1.053 190 V CB -0.065 31.660 31.823 -0.163 0.000 0.695 190 V HN 1.069 nan 8.190 nan 0.000 0.463 191 G N -1.202 107.492 108.800 -0.177 0.000 2.435 191 G HA2 0.336 4.296 3.960 -0.001 0.000 0.228 191 G HA3 0.336 4.296 3.960 -0.001 0.000 0.228 191 G C -1.618 173.267 174.900 -0.025 0.000 1.198 191 G CA -0.801 44.300 45.100 0.001 0.000 0.948 191 G HN 0.048 nan 8.290 nan 0.000 0.487 192 L N 0.957 122.204 121.223 0.040 0.000 2.357 192 L HA 0.396 4.736 4.340 -0.001 0.000 0.273 192 L C 0.175 177.066 176.870 0.035 0.000 1.080 192 L CA -0.828 54.045 54.840 0.054 0.000 0.803 192 L CB 1.391 43.515 42.059 0.108 0.000 1.174 192 L HN 0.494 nan 8.230 nan 0.000 0.443 193 N N 0.585 119.315 118.700 0.051 0.000 3.178 193 N HA 0.026 4.766 4.740 -0.001 0.000 0.300 193 N C 0.781 176.292 175.510 0.002 0.000 1.242 193 N CA 0.115 53.189 53.050 0.040 0.000 1.192 193 N CB 0.270 38.801 38.487 0.074 0.000 1.463 193 N HN 0.503 nan 8.380 nan 0.000 0.539 194 S N -0.378 115.319 115.700 -0.005 0.000 2.383 194 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 194 S C 1.908 176.470 174.600 -0.063 0.000 1.030 194 S CA 1.005 59.183 58.200 -0.036 0.000 1.002 194 S CB -0.010 63.183 63.200 -0.012 0.000 0.829 194 S HN 0.374 nan 8.310 nan 0.000 0.467 195 V N 1.652 121.542 119.914 -0.040 0.000 2.295 195 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 195 V C 2.654 178.705 176.094 -0.071 0.000 1.049 195 V CA 2.029 64.300 62.300 -0.048 0.000 1.024 195 V CB -1.497 30.307 31.823 -0.031 0.000 0.648 195 V HN 0.592 nan 8.190 nan 0.000 0.447 196 G N -1.063 107.702 108.800 -0.057 0.000 2.408 196 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 196 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 196 G C 1.606 176.395 174.900 -0.184 0.000 1.150 196 G CA 0.869 45.939 45.100 -0.050 0.000 0.776 196 G HN 0.403 nan 8.290 nan 0.000 0.542 197 M N 0.037 119.431 119.600 -0.342 0.000 2.099 197 M HA -0.006 4.474 4.480 -0.001 0.000 0.262 197 M C 2.618 178.669 176.300 -0.415 0.000 1.067 197 M CA 1.341 56.180 55.300 -0.767 0.000 1.124 197 M CB -0.288 31.878 32.600 -0.723 0.000 1.353 197 M HN 0.123 nan 8.290 nan 0.000 0.410 198 K N -0.074 120.205 120.400 -0.202 0.000 2.032 198 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 198 K C 2.084 178.638 176.600 -0.077 0.000 1.048 198 K CA 1.330 57.559 56.287 -0.098 0.000 0.927 198 K CB -0.316 32.145 32.500 -0.066 0.000 0.712 198 K HN 0.241 nan 8.250 nan 0.000 0.441 199 R N 0.628 121.076 120.500 -0.086 0.000 2.127 199 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 199 R C 1.691 177.964 176.300 -0.044 0.000 1.134 199 R CA 1.483 57.548 56.100 -0.058 0.000 0.975 199 R CB -0.096 30.171 30.300 -0.056 0.000 0.865 199 R HN 0.179 nan 8.270 nan 0.000 0.447 200 A N -0.606 122.166 122.820 -0.081 0.000 2.275 200 A HA 0.246 4.565 4.320 -0.001 0.000 0.212 200 A C 1.234 178.860 177.584 0.069 0.000 1.201 200 A CA 0.571 52.583 52.037 -0.042 0.000 0.843 200 A CB -0.039 18.879 19.000 -0.137 0.000 0.873 200 A HN 0.533 nan 8.150 nan 0.000 0.492 201 G N -1.039 107.792 108.800 0.051 0.000 2.153 201 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 201 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 201 G C 0.117 175.086 174.900 0.115 0.000 0.994 201 G CA 0.105 45.240 45.100 0.059 0.000 0.698 201 G HN 0.454 nan 8.290 nan 0.000 0.521 202 F N 2.261 122.104 119.950 -0.179 0.000 2.623 202 F HA 0.240 4.768 4.527 0.001 0.000 0.383 202 F C 1.780 177.504 175.800 -0.127 0.000 1.077 202 F CA 0.121 58.010 58.000 -0.185 0.000 1.268 202 F CB 0.470 39.328 39.000 -0.237 0.000 1.053 202 F HN 0.346 nan 8.300 nan 0.000 0.571 203 S N 3.976 119.687 115.700 0.019 0.000 2.576 203 S HA 0.090 4.560 4.470 -0.001 0.000 0.272 203 S C -1.794 172.813 174.600 0.012 0.000 1.352 203 S CA -1.221 56.976 58.200 -0.004 0.000 1.021 203 S CB 1.056 64.231 63.200 -0.042 0.000 0.887 203 S HN 0.375 nan 8.310 nan 0.000 0.542 204 P HA -0.084 nan 4.420 nan 0.000 0.217 204 P C 0.911 178.208 177.300 -0.005 0.000 1.148 204 P CA 1.264 64.364 63.100 -0.000 0.000 0.828 204 P CB -0.003 31.692 31.700 -0.007 0.000 0.783 205 E N -1.088 119.102 120.200 -0.017 0.000 2.158 205 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 205 E C 1.994 178.575 176.600 -0.032 0.000 0.982 205 E CA 0.600 56.983 56.400 -0.027 0.000 0.823 205 E CB -1.020 28.658 29.700 -0.037 0.000 0.766 205 E HN 0.013 nan 8.360 nan 0.000 0.468 206 V N 0.923 120.813 119.914 -0.040 0.000 2.358 206 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 206 V C 2.126 178.214 176.094 -0.010 0.000 1.047 206 V CA 1.664 63.928 62.300 -0.059 0.000 1.035 206 V CB -0.344 31.396 31.823 -0.138 0.000 0.658 206 V HN 0.193 nan 8.190 nan 0.000 0.452 207 R N 0.313 120.834 120.500 0.035 0.000 2.081 207 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 207 R C 2.173 178.490 176.300 0.029 0.000 1.131 207 R CA 1.699 57.819 56.100 0.032 0.000 0.960 207 R CB -0.480 29.834 30.300 0.023 0.000 0.856 207 R HN 0.505 nan 8.270 nan 0.000 0.436 208 N N 0.728 119.441 118.700 0.022 0.000 2.244 208 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 208 N C 1.597 177.136 175.510 0.048 0.000 1.016 208 N CA 1.332 54.402 53.050 0.033 0.000 0.866 208 N CB -0.276 38.219 38.487 0.012 0.000 0.980 208 N HN 0.220 nan 8.380 nan 0.000 0.430 209 A N 0.849 123.679 122.820 0.017 0.000 1.930 209 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 209 A C 2.273 179.882 177.584 0.041 0.000 1.175 209 A CA 0.836 52.888 52.037 0.025 0.000 0.627 209 A CB -0.549 18.440 19.000 -0.018 0.000 0.815 209 A HN 0.206 nan 8.150 nan 0.000 0.443 210 I N -0.767 119.807 120.570 0.006 0.000 2.286 210 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 210 I C 2.498 178.681 176.117 0.111 0.000 1.104 210 I CA 1.490 62.790 61.300 -0.001 0.000 1.397 210 I CB -0.181 37.773 38.000 -0.076 0.000 1.072 210 I HN 0.323 nan 8.210 nan 0.000 0.417 211 K N 0.388 120.878 120.400 0.149 0.000 2.063 211 K HA -0.301 4.019 4.320 -0.001 0.000 0.208 211 K C 2.269 178.984 176.600 0.192 0.000 1.048 211 K CA 2.015 58.424 56.287 0.203 0.000 0.928 211 K CB -0.200 32.388 32.500 0.147 0.000 0.713 211 K HN 0.366 nan 8.250 nan 0.000 0.442 212 H N -0.149 118.952 119.070 0.051 0.000 2.389 212 H HA 0.014 4.570 4.556 0.000 0.000 0.299 212 H C 1.636 176.952 175.328 -0.020 0.000 1.081 212 H CA 1.778 57.840 56.048 0.022 0.000 1.345 212 H CB -0.135 29.623 29.762 -0.006 0.000 1.393 212 H HN 0.293 nan 8.280 nan 0.000 0.520 213 A N 0.111 122.831 122.820 -0.166 0.000 1.883 213 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 213 A C 1.974 179.328 177.584 -0.383 0.000 1.186 213 A CA 1.764 53.593 52.037 -0.347 0.000 0.624 213 A CB -1.172 17.609 19.000 -0.364 0.000 0.822 213 A HN 0.609 nan 8.150 nan 0.000 0.444 214 Y N -0.133 120.134 120.300 -0.056 0.000 2.457 214 Y HA -0.045 4.507 4.550 0.003 0.000 0.292 214 Y C 2.275 178.177 175.900 0.005 0.000 1.125 214 Y CA 1.167 59.266 58.100 -0.002 0.000 1.254 214 Y CB -0.220 38.377 38.460 0.228 0.000 1.012 214 Y HN 0.421 nan 8.280 nan 0.000 0.555 215 K N 0.037 120.518 120.400 0.135 0.000 2.025 215 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 215 K C 1.882 178.459 176.600 -0.040 0.000 1.049 215 K CA 1.563 57.929 56.287 0.133 0.000 0.933 215 K CB -0.294 32.257 32.500 0.085 0.000 0.714 215 K HN 0.107 nan 8.250 nan 0.000 0.438 216 V N 1.666 121.442 119.914 -0.231 0.000 2.295 216 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 216 V C 2.344 178.292 176.094 -0.244 0.000 1.049 216 V CA 1.819 63.966 62.300 -0.255 0.000 1.024 216 V CB -0.340 31.261 31.823 -0.370 0.000 0.648 216 V HN 0.321 nan 8.190 nan 0.000 0.447 217 I N -1.475 118.895 120.570 -0.334 0.000 2.179 217 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 217 I C 2.153 178.002 176.117 -0.447 0.000 1.088 217 I CA 1.936 62.940 61.300 -0.494 0.000 1.357 217 I CB -0.205 37.323 38.000 -0.787 0.000 1.051 217 I HN 0.296 nan 8.210 nan 0.000 0.409 218 Y N -1.795 118.357 120.300 -0.246 0.000 2.498 218 Y HA 0.156 4.710 4.550 0.007 0.000 0.259 218 Y C 1.486 177.010 175.900 -0.626 0.000 1.086 218 Y CA 0.179 57.979 58.100 -0.500 0.000 1.287 218 Y CB 0.203 38.163 38.460 -0.834 0.000 1.146 218 Y HN 0.159 nan 8.280 nan 0.000 0.523 219 H N -2.121 116.955 119.070 0.010 0.000 2.649 219 H HA 0.410 4.964 4.556 -0.004 0.000 0.258 219 H C 0.527 175.841 175.328 -0.023 0.000 1.165 219 H CA 0.025 56.057 56.048 -0.026 0.000 1.006 219 H CB 0.650 30.393 29.762 -0.031 0.000 1.743 219 H HN 0.041 nan 8.280 nan 0.000 0.609 220 S N -0.479 115.243 115.700 0.036 0.000 2.730 220 S HA 0.250 4.719 4.470 -0.001 0.000 0.244 220 S C 1.481 176.083 174.600 0.003 0.000 1.022 220 S CA 0.226 58.434 58.200 0.014 0.000 1.014 220 S CB 0.978 64.165 63.200 -0.022 0.000 0.963 220 S HN 0.637 nan 8.310 nan 0.000 0.540 221 G N 2.903 111.709 108.800 0.009 0.000 2.249 221 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.273 221 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.273 221 G C -0.007 174.890 174.900 -0.005 0.000 1.036 221 G CA 0.767 45.872 45.100 0.008 0.000 0.824 221 G HN 0.719 nan 8.290 nan 0.000 0.504 222 I N -2.526 118.032 120.570 -0.020 0.000 2.689 222 I HA 0.787 4.956 4.170 -0.001 0.000 0.299 222 I C 0.599 176.696 176.117 -0.034 0.000 1.059 222 I CA -0.742 60.541 61.300 -0.029 0.000 1.055 222 I CB 2.002 39.976 38.000 -0.045 0.000 1.243 222 I HN 0.293 nan 8.210 nan 0.000 0.425 223 S N 2.493 118.178 115.700 -0.025 0.000 2.569 223 S HA 0.054 4.524 4.470 -0.001 0.000 0.274 223 S C 0.982 175.551 174.600 -0.052 0.000 1.353 223 S CA 0.240 58.427 58.200 -0.020 0.000 1.023 223 S CB 0.867 64.061 63.200 -0.009 0.000 0.876 223 S HN 0.776 nan 8.310 nan 0.000 0.540 224 T N 1.692 116.221 114.554 -0.042 0.000 2.720 224 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 224 T C 1.911 176.556 174.700 -0.092 0.000 1.037 224 T CA 1.703 63.750 62.100 -0.089 0.000 1.144 224 T CB -0.436 68.435 68.868 0.005 0.000 0.864 224 T HN 0.712 nan 8.240 nan 0.000 0.444 225 R N 1.092 121.569 120.500 -0.039 0.000 2.112 225 R HA -0.171 4.169 4.340 -0.001 0.000 0.242 225 R C 2.261 178.529 176.300 -0.055 0.000 1.137 225 R CA 1.887 57.966 56.100 -0.035 0.000 0.944 225 R CB -0.124 30.167 30.300 -0.015 0.000 0.857 225 R HN 0.326 nan 8.270 nan 0.000 0.435 226 K N -0.496 119.871 120.400 -0.054 0.000 2.217 226 K HA -0.025 4.294 4.320 -0.001 0.000 0.202 226 K C 2.008 178.559 176.600 -0.082 0.000 1.051 226 K CA 1.045 57.299 56.287 -0.055 0.000 0.952 226 K CB -0.006 32.469 32.500 -0.041 0.000 0.736 226 K HN 0.262 nan 8.250 nan 0.000 0.453 227 A N 1.361 124.111 122.820 -0.117 0.000 1.873 227 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 227 A C 2.080 179.552 177.584 -0.187 0.000 1.186 227 A CA 1.142 53.078 52.037 -0.168 0.000 0.616 227 A CB -0.581 18.277 19.000 -0.236 0.000 0.823 227 A HN 0.131 nan 8.150 nan 0.000 0.442 228 L N -0.493 120.616 121.223 -0.190 0.000 2.046 228 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 228 L C 2.096 178.903 176.870 -0.105 0.000 1.077 228 L CA 1.430 56.167 54.840 -0.171 0.000 0.747 228 L CB -0.829 41.142 42.059 -0.146 0.000 0.896 228 L HN 0.294 nan 8.230 nan 0.000 0.432 229 D N 0.043 120.396 120.400 -0.078 0.000 2.123 229 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 229 D C 2.043 178.313 176.300 -0.050 0.000 0.992 229 D CA 1.272 55.240 54.000 -0.052 0.000 0.833 229 D CB -0.009 40.767 40.800 -0.040 0.000 0.954 229 D HN 0.388 nan 8.370 nan 0.000 0.455 230 E N 0.185 120.348 120.200 -0.063 0.000 2.110 230 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 230 E C 2.292 178.864 176.600 -0.047 0.000 0.988 230 E CA 0.460 56.829 56.400 -0.053 0.000 0.804 230 E CB -0.042 29.620 29.700 -0.064 0.000 0.745 230 E HN 0.213 nan 8.360 nan 0.000 0.458 231 L N 0.628 121.805 121.223 -0.077 0.000 2.093 231 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 231 L C 2.200 179.052 176.870 -0.031 0.000 1.085 231 L CA 1.225 56.028 54.840 -0.062 0.000 0.755 231 L CB -0.258 41.729 42.059 -0.120 0.000 0.904 231 L HN 0.161 nan 8.230 nan 0.000 0.435 232 E N 0.023 120.200 120.200 -0.037 0.000 2.347 232 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 232 E C 2.230 178.822 176.600 -0.013 0.000 1.008 232 E CA 0.608 56.995 56.400 -0.021 0.000 0.852 232 E CB -0.046 29.641 29.700 -0.022 0.000 0.783 232 E HN 0.473 nan 8.360 nan 0.000 0.505 233 A N 1.211 124.022 122.820 -0.014 0.000 1.870 233 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 233 A C 2.282 179.863 177.584 -0.005 0.000 1.224 233 A CA 2.592 54.624 52.037 -0.009 0.000 0.650 233 A CB -0.445 18.551 19.000 -0.007 0.000 0.836 233 A HN 0.279 nan 8.150 nan 0.000 0.454 234 S N -4.438 111.261 115.700 -0.002 0.000 2.617 234 S HA 0.479 4.948 4.470 -0.001 0.000 0.278 234 S C 0.543 175.143 174.600 -0.000 0.000 1.082 234 S CA 1.146 59.350 58.200 0.006 0.000 1.228 234 S CB 0.234 63.448 63.200 0.023 0.000 1.130 234 S HN 2.001 nan 8.310 nan 0.000 0.621 235 G N 1.962 110.759 108.800 -0.004 0.000 2.366 235 G HA2 0.094 4.054 3.960 -0.001 0.000 0.190 235 G HA3 0.094 4.054 3.960 -0.001 0.000 0.190 235 G C -1.887 173.008 174.900 -0.009 0.000 1.299 235 G CA -0.237 44.857 45.100 -0.011 0.000 1.056 235 G HN 0.652 nan 8.290 nan 0.000 0.468 236 N N 1.171 119.863 118.700 -0.013 0.000 2.485 236 N HA 0.510 5.250 4.740 -0.001 0.000 0.243 236 N C -0.401 175.103 175.510 -0.011 0.000 0.987 236 N CA -0.495 52.548 53.050 -0.011 0.000 0.940 236 N CB 1.192 39.670 38.487 -0.014 0.000 1.122 236 N HN 0.607 nan 8.380 nan 0.000 0.509 237 L N 2.575 123.796 121.223 -0.003 0.000 2.331 237 L HA 0.392 4.731 4.340 -0.001 0.000 0.278 237 L C 1.185 178.056 176.870 0.001 0.000 1.106 237 L CA -1.196 53.644 54.840 0.001 0.000 0.824 237 L CB 0.475 42.539 42.059 0.008 0.000 1.142 237 L HN 0.516 nan 8.230 nan 0.000 0.443 238 I N -1.190 119.376 120.570 -0.006 0.000 2.993 238 I HA 0.050 4.219 4.170 -0.001 0.000 0.286 238 I C 1.013 177.142 176.117 0.020 0.000 1.215 238 I CA -0.430 60.863 61.300 -0.011 0.000 1.393 238 I CB 0.560 38.536 38.000 -0.041 0.000 1.371 238 I HN 0.562 nan 8.210 nan 0.000 0.602 239 E N 2.478 122.692 120.200 0.023 0.000 2.130 239 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 239 E C 1.900 178.593 176.600 0.155 0.000 0.998 239 E CA 1.806 58.248 56.400 0.070 0.000 0.806 239 E CB -0.236 29.489 29.700 0.042 0.000 0.738 239 E HN 0.764 nan 8.360 nan 0.000 0.459 240 Q N -0.644 119.235 119.800 0.133 0.000 2.096 240 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 240 Q C 2.169 178.359 176.000 0.318 0.000 0.982 240 Q CA 1.431 57.404 55.803 0.284 0.000 0.850 240 Q CB -0.210 28.536 28.738 0.014 0.000 0.901 240 Q HN 0.184 nan 8.270 nan 0.000 0.422 241 V N 0.261 120.253 119.914 0.131 0.000 2.488 241 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 241 V C 1.843 177.979 176.094 0.070 0.000 1.046 241 V CA 1.406 63.741 62.300 0.058 0.000 1.053 241 V CB -0.326 31.491 31.823 -0.011 0.000 0.679 241 V HN 0.288 nan 8.190 nan 0.000 0.458 242 K N -0.476 119.986 120.400 0.103 0.000 2.103 242 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 242 K C 2.136 178.855 176.600 0.198 0.000 1.048 242 K CA 2.078 58.434 56.287 0.115 0.000 0.930 242 K CB -0.369 32.194 32.500 0.105 0.000 0.716 242 K HN 0.655 nan 8.250 nan 0.000 0.444 243 Y N 1.559 121.942 120.300 0.138 0.000 2.145 243 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 243 Y C 1.930 177.970 175.900 0.232 0.000 1.145 243 Y CA 1.312 59.523 58.100 0.185 0.000 1.148 243 Y CB -0.092 38.497 38.460 0.214 0.000 0.981 243 Y HN -0.082 nan 8.280 nan 0.000 0.507 244 I N 0.570 121.139 120.570 -0.002 0.000 2.118 244 I HA -0.399 3.771 4.170 -0.001 0.000 0.241 244 I C 2.321 178.530 176.117 0.152 0.000 1.070 244 I CA 2.011 63.296 61.300 -0.025 0.000 1.327 244 I CB -0.560 37.390 38.000 -0.084 0.000 1.034 244 I HN 0.305 nan 8.210 nan 0.000 0.405 245 I N 0.538 121.141 120.570 0.055 0.000 2.163 245 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 245 I C 2.667 178.866 176.117 0.136 0.000 1.085 245 I CA 1.572 62.897 61.300 0.042 0.000 1.347 245 I CB -0.433 37.559 38.000 -0.012 0.000 1.044 245 I HN 0.209 nan 8.210 nan 0.000 0.408 246 K N 0.785 121.272 120.400 0.144 0.000 2.057 246 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 246 K C 2.243 178.923 176.600 0.133 0.000 1.049 246 K CA 1.693 58.062 56.287 0.137 0.000 0.931 246 K CB -0.277 32.328 32.500 0.175 0.000 0.714 246 K HN 0.152 nan 8.250 nan 0.000 0.440 247 F N 0.470 120.422 119.950 0.003 0.000 2.095 247 F HA -0.232 4.294 4.527 -0.003 0.000 0.298 247 F C 1.623 177.379 175.800 -0.073 0.000 1.104 247 F CA 1.614 59.559 58.000 -0.092 0.000 1.232 247 F CB -0.233 38.624 39.000 -0.239 0.000 0.987 247 F HN -0.008 nan 8.300 nan 0.000 0.475 248 F N 0.583 120.610 119.950 0.129 0.000 2.134 248 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 248 F C 2.531 178.298 175.800 -0.055 0.000 1.097 248 F CA 1.570 59.598 58.000 0.047 0.000 1.264 248 F CB -0.747 38.286 39.000 0.055 0.000 1.001 248 F HN -0.186 nan 8.300 nan 0.000 0.479 249 R N -0.083 120.502 120.500 0.141 0.000 2.120 249 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 249 R C 1.134 177.405 176.300 -0.049 0.000 1.123 249 R CA 1.516 57.639 56.100 0.039 0.000 0.975 249 R CB -0.502 29.820 30.300 0.036 0.000 0.866 249 R HN 0.233 nan 8.270 nan 0.000 0.446 250 D N 0.287 120.612 120.400 -0.125 0.000 2.340 250 D HA -0.004 4.636 4.640 -0.001 0.000 0.220 250 D C 0.335 176.432 176.300 -0.338 0.000 1.039 250 D CA 0.349 54.217 54.000 -0.221 0.000 0.866 250 D CB 0.120 40.761 40.800 -0.266 0.000 0.913 250 D HN -0.067 nan 8.370 nan 0.000 0.523 251 S N 0.660 116.152 115.700 -0.346 0.000 2.537 251 S HA -0.031 4.438 4.470 -0.001 0.000 0.286 251 S C 0.928 175.418 174.600 -0.184 0.000 1.299 251 S CA -0.277 57.705 58.200 -0.364 0.000 1.067 251 S CB 0.732 63.743 63.200 -0.316 0.000 0.864 251 S HN 0.007 nan 8.310 nan 0.000 0.494 252 D N 4.252 124.586 120.400 -0.110 0.000 2.202 252 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 252 D C 1.713 178.000 176.300 -0.021 0.000 0.967 252 D CA 0.961 54.942 54.000 -0.032 0.000 0.871 252 D CB -0.003 40.825 40.800 0.047 0.000 1.020 252 D HN 0.598 nan 8.370 nan 0.000 0.474 253 R N 0.396 120.905 120.500 0.016 0.000 2.297 253 R HA 0.294 4.634 4.340 -0.001 0.000 0.197 253 R C 0.866 177.155 176.300 -0.018 0.000 0.943 253 R CA 0.394 56.496 56.100 0.003 0.000 1.038 253 R CB 0.545 30.865 30.300 0.032 0.000 0.957 253 R HN 0.128 nan 8.270 nan 0.000 0.484 254 G N 0.283 109.063 108.800 -0.033 0.000 2.699 254 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.686 254 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.686 254 G C -0.735 174.140 174.900 -0.041 0.000 1.301 254 G CA -0.935 44.148 45.100 -0.027 0.000 0.816 254 G HN -0.002 nan 8.290 nan 0.000 0.595 255 V N 0.797 120.685 119.914 -0.045 0.000 2.532 255 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 255 V C 1.266 177.385 176.094 0.042 0.000 1.041 255 V CA -0.087 62.175 62.300 -0.062 0.000 0.926 255 V CB 1.653 33.272 31.823 -0.341 0.000 0.992 255 V HN 1.089 nan 8.190 nan 0.000 0.457 256 T N 4.420 118.999 114.554 0.041 0.000 2.891 256 T HA -0.021 4.329 4.350 -0.001 0.000 0.296 256 T C 0.454 175.197 174.700 0.071 0.000 1.025 256 T CA 0.188 62.307 62.100 0.032 0.000 1.149 256 T CB -0.346 68.517 68.868 -0.007 0.000 1.007 256 T HN 0.644 nan 8.240 nan 0.000 0.528 257 N N 2.452 121.183 118.700 0.053 0.000 2.479 257 N HA 0.016 4.756 4.740 -0.001 0.000 0.257 257 N C 0.184 175.665 175.510 -0.049 0.000 1.232 257 N CA -0.086 53.009 53.050 0.075 0.000 0.920 257 N CB 0.319 38.842 38.487 0.060 0.000 1.105 257 N HN 0.591 nan 8.380 nan 0.000 0.444 258 H N 1.408 120.345 119.070 -0.221 0.000 2.607 258 H HA 0.107 4.662 4.556 -0.002 0.000 0.367 258 H C 0.461 175.677 175.328 -0.186 0.000 1.181 258 H CA -0.012 55.779 56.048 -0.428 0.000 1.402 258 H CB 0.972 30.264 29.762 -0.784 0.000 1.474 258 H HN 0.454 nan 8.280 nan 0.000 0.596 259 R N 0.000 120.406 120.500 -0.157 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 259 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 259 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535