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 2xh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNXNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 V N 2.385 122.326 119.914 0.045 0.000 2.479 2 V HA 0.340 4.460 4.120 -0.001 0.000 0.281 2 V C 1.478 177.624 176.094 0.087 0.000 1.031 2 V CA 1.094 63.458 62.300 0.106 0.000 1.038 2 V CB 0.676 32.622 31.823 0.205 0.000 0.981 2 V HN 1.334 nan 8.190 nan 0.000 0.478 3 S N 3.206 118.958 115.700 0.087 0.000 2.505 3 S HA 0.276 4.746 4.470 -0.001 0.000 0.216 3 S C 0.403 175.046 174.600 0.072 0.000 1.018 3 S CA -0.202 58.036 58.200 0.064 0.000 0.911 3 S CB 0.318 63.545 63.200 0.046 0.000 0.818 3 S HN 0.663 nan 8.310 nan 0.000 0.497 4 K N 0.404 120.859 120.400 0.092 0.000 2.557 4 K HA 0.586 4.905 4.320 -0.001 0.000 0.261 4 K C -2.278 174.385 176.600 0.104 0.000 0.932 4 K CA -0.569 55.771 56.287 0.089 0.000 0.829 4 K CB 2.422 34.958 32.500 0.059 0.000 1.358 4 K HN 0.045 nan 8.250 nan 0.000 0.430 5 V N 4.092 124.068 119.914 0.103 0.000 2.577 5 V HA 0.481 4.600 4.120 -0.001 0.000 0.303 5 V C -1.517 174.659 176.094 0.136 0.000 1.042 5 V CA -0.773 61.566 62.300 0.065 0.000 0.872 5 V CB 1.420 33.225 31.823 -0.030 0.000 0.998 5 V HN 0.746 nan 8.190 nan 0.000 0.423 6 Y N 3.676 123.960 120.300 -0.026 0.000 2.470 6 Y HA 0.808 5.358 4.550 -0.000 0.000 0.341 6 Y C -0.330 175.551 175.900 -0.032 0.000 1.021 6 Y CA -0.628 57.459 58.100 -0.021 0.000 1.025 6 Y CB 1.932 40.386 38.460 -0.011 0.000 1.266 6 Y HN 0.789 nan 8.280 nan 0.000 0.448 7 A N 6.461 128.834 122.820 -0.745 0.000 2.355 7 A HA 0.969 5.289 4.320 -0.001 0.000 0.324 7 A C -1.131 175.933 177.584 -0.866 0.000 1.117 7 A CA -0.900 50.769 52.037 -0.612 0.000 0.785 7 A CB 1.395 20.195 19.000 -0.333 0.000 1.254 7 A HN 0.912 nan 8.150 nan 0.000 0.453 8 R N -0.076 120.135 120.500 -0.481 0.000 2.817 8 R HA 0.759 5.098 4.340 -0.001 0.000 0.268 8 R C -0.739 175.427 176.300 -0.224 0.000 1.027 8 R CA -0.497 55.414 56.100 -0.315 0.000 0.928 8 R CB 1.353 31.562 30.300 -0.151 0.000 1.228 8 R HN 0.546 nan 8.270 nan 0.000 0.469 9 S N 0.537 116.116 115.700 -0.201 0.000 2.513 9 S HA 0.518 4.987 4.470 -0.001 0.000 0.276 9 S C -0.016 174.440 174.600 -0.240 0.000 1.254 9 S CA -0.431 57.597 58.200 -0.287 0.000 1.053 9 S CB 0.664 63.627 63.200 -0.395 0.000 0.958 9 S HN 0.542 nan 8.310 nan 0.000 0.491 10 V N 3.279 123.023 119.914 -0.283 0.000 3.119 10 V HA 0.719 4.838 4.120 -0.001 0.000 0.311 10 V C -1.727 174.164 176.094 -0.338 0.000 1.259 10 V CA -1.115 61.084 62.300 -0.169 0.000 1.067 10 V CB 0.856 32.659 31.823 -0.032 0.000 1.123 10 V HN 0.785 nan 8.190 nan 0.000 0.463 11 Y N 1.084 121.358 120.300 -0.043 0.000 2.377 11 Y HA 0.604 5.153 4.550 -0.002 0.000 0.339 11 Y C 0.290 176.171 175.900 -0.031 0.000 1.011 11 Y CA -0.439 57.638 58.100 -0.040 0.000 1.093 11 Y CB 1.368 39.833 38.460 0.008 0.000 1.201 11 Y HN 0.972 nan 8.280 nan 0.000 0.455 12 D N -0.515 119.932 120.400 0.078 0.000 2.447 12 D HA 0.035 4.675 4.640 -0.001 0.000 0.265 12 D C 1.057 177.403 176.300 0.077 0.000 1.250 12 D CA -0.256 53.773 54.000 0.048 0.000 1.046 12 D CB 0.614 41.411 40.800 -0.006 0.000 1.095 12 D HN 0.428 nan 8.370 nan 0.000 0.555 13 S N -1.232 114.494 115.700 0.043 0.000 2.515 13 S HA -0.155 4.315 4.470 -0.001 0.000 0.231 13 S C 1.377 176.000 174.600 0.038 0.000 0.987 13 S CA 0.574 58.798 58.200 0.040 0.000 0.936 13 S CB -0.602 62.613 63.200 0.025 0.000 0.766 13 S HN 0.695 nan 8.310 nan 0.000 0.528 14 R N 0.016 120.540 120.500 0.040 0.000 2.432 14 R HA 0.530 4.870 4.340 -0.001 0.000 0.260 14 R C 1.251 177.598 176.300 0.078 0.000 0.935 14 R CA 0.295 56.422 56.100 0.045 0.000 1.080 14 R CB -0.393 29.922 30.300 0.026 0.000 1.155 14 R HN 0.364 nan 8.270 nan 0.000 0.531 15 G N 0.713 109.584 108.800 0.118 0.000 2.141 15 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.231 15 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.231 15 G C -0.833 174.251 174.900 0.308 0.000 0.984 15 G CA -0.244 44.974 45.100 0.197 0.000 0.660 15 G HN 0.363 nan 8.290 nan 0.000 0.525 16 N N 1.192 119.996 118.700 0.174 0.000 2.487 16 N HA 0.568 5.308 4.740 -0.001 0.000 0.292 16 N C -2.600 172.829 175.510 -0.135 0.000 1.108 16 N CA -1.579 51.507 53.050 0.060 0.000 0.956 16 N CB 1.521 40.011 38.487 0.005 0.000 1.176 16 N HN 0.046 nan 8.380 nan 0.000 0.484 17 P HA 0.172 nan 4.420 nan 0.000 0.272 17 P C -0.193 176.847 177.300 -0.434 0.000 1.223 17 P CA -0.001 62.657 63.100 -0.737 0.000 0.784 17 P CB 0.787 31.792 31.700 -1.158 0.000 0.923 18 T N 0.441 114.760 114.554 -0.391 0.000 2.762 18 T HA 0.404 4.753 4.350 -0.001 0.000 0.301 18 T C -1.337 173.216 174.700 -0.244 0.000 1.299 18 T CA -0.592 61.354 62.100 -0.258 0.000 1.005 18 T CB 0.782 69.552 68.868 -0.164 0.000 1.377 18 T HN -0.029 nan 8.240 nan 0.000 0.504 19 V N 2.668 122.470 119.914 -0.187 0.000 2.465 19 V HA 0.520 4.640 4.120 -0.001 0.000 0.279 19 V C 0.188 176.197 176.094 -0.142 0.000 1.045 19 V CA -0.403 61.792 62.300 -0.176 0.000 0.938 19 V CB 1.153 32.883 31.823 -0.155 0.000 0.986 19 V HN 0.837 nan 8.190 nan 0.000 0.467 20 E N 3.970 124.084 120.200 -0.144 0.000 2.187 20 E HA 0.631 4.981 4.350 -0.001 0.000 0.268 20 E C -1.678 174.851 176.600 -0.118 0.000 0.896 20 E CA -0.522 55.816 56.400 -0.102 0.000 0.766 20 E CB 2.076 31.734 29.700 -0.070 0.000 1.142 20 E HN 0.461 nan 8.360 nan 0.000 0.408 21 V N 4.083 123.947 119.914 -0.084 0.000 2.555 21 V HA 0.346 4.466 4.120 -0.001 0.000 0.302 21 V C -0.551 175.540 176.094 -0.006 0.000 1.038 21 V CA -0.670 61.583 62.300 -0.077 0.000 0.887 21 V CB 1.779 33.544 31.823 -0.096 0.000 0.991 21 V HN 0.753 nan 8.190 nan 0.000 0.434 22 E N 3.599 123.824 120.200 0.041 0.000 2.176 22 E HA 0.555 4.905 4.350 -0.001 0.000 0.267 22 E C -1.213 175.444 176.600 0.094 0.000 0.893 22 E CA -0.574 55.880 56.400 0.090 0.000 0.761 22 E CB 2.630 32.410 29.700 0.134 0.000 1.133 22 E HN 0.519 nan 8.360 nan 0.000 0.409 23 L N 2.779 124.071 121.223 0.116 0.000 2.313 23 L HA 0.444 4.783 4.340 -0.001 0.000 0.283 23 L C -0.896 176.098 176.870 0.208 0.000 1.013 23 L CA -0.214 54.707 54.840 0.134 0.000 0.816 23 L CB 1.537 43.662 42.059 0.110 0.000 1.236 23 L HN 0.446 nan 8.230 nan 0.000 0.419 24 T N 2.819 117.466 114.554 0.155 0.000 2.767 24 T HA 0.570 4.920 4.350 -0.001 0.000 0.284 24 T C 0.047 174.850 174.700 0.172 0.000 0.973 24 T CA -0.388 61.794 62.100 0.137 0.000 0.996 24 T CB 1.323 70.229 68.868 0.063 0.000 0.927 24 T HN 0.774 nan 8.240 nan 0.000 0.456 25 T N -0.911 113.777 114.554 0.224 0.000 2.773 25 T HA 0.402 4.752 4.350 -0.001 0.000 0.278 25 T C 1.279 176.062 174.700 0.138 0.000 1.011 25 T CA -0.827 61.381 62.100 0.180 0.000 1.014 25 T CB 1.374 70.363 68.868 0.202 0.000 1.293 25 T HN 0.450 nan 8.240 nan 0.000 0.554 26 E N 0.484 120.744 120.200 0.100 0.000 2.265 26 E HA -0.134 4.216 4.350 -0.001 0.000 0.196 26 E C 1.075 177.728 176.600 0.088 0.000 0.996 26 E CA 0.972 57.414 56.400 0.070 0.000 0.832 26 E CB -0.199 29.528 29.700 0.045 0.000 0.756 26 E HN 0.535 nan 8.360 nan 0.000 0.491 27 K N 0.730 121.228 120.400 0.164 0.000 2.400 27 K HA 0.224 4.544 4.320 -0.001 0.000 0.194 27 K C 1.069 177.761 176.600 0.153 0.000 1.033 27 K CA 0.755 57.165 56.287 0.205 0.000 1.021 27 K CB 0.973 33.648 32.500 0.292 0.000 0.808 27 K HN 0.330 nan 8.250 nan 0.000 0.505 28 G N -0.050 108.787 108.800 0.060 0.000 2.278 28 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.265 28 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.265 28 G C -1.613 173.022 174.900 -0.441 0.000 1.329 28 G CA -0.732 44.219 45.100 -0.247 0.000 1.017 28 G HN -0.132 nan 8.290 nan 0.000 0.472 29 V N 0.594 120.116 119.914 -0.653 0.000 2.459 29 V HA 0.744 4.864 4.120 -0.001 0.000 0.295 29 V C -0.885 174.785 176.094 -0.706 0.000 1.029 29 V CA -0.416 61.613 62.300 -0.451 0.000 0.874 29 V CB 1.097 32.800 31.823 -0.199 0.000 0.985 29 V HN 0.588 nan 8.190 nan 0.000 0.438 30 F N 3.668 123.633 119.950 0.026 0.000 2.493 30 F HA 0.660 5.187 4.527 -0.001 0.000 0.329 30 F C 0.202 176.019 175.800 0.029 0.000 1.126 30 F CA -0.596 57.422 58.000 0.030 0.000 0.937 30 F CB 1.673 40.691 39.000 0.030 0.000 1.146 30 F HN 0.324 nan 8.300 nan 0.000 0.442 31 R N 1.769 122.371 120.500 0.170 0.000 2.562 31 R HA 0.777 5.117 4.340 -0.001 0.000 0.298 31 R C -1.225 175.135 176.300 0.100 0.000 0.961 31 R CA -0.326 55.834 56.100 0.100 0.000 0.881 31 R CB 1.596 31.933 30.300 0.062 0.000 1.159 31 R HN 0.736 nan 8.270 nan 0.000 0.450 32 S N 4.221 119.949 115.700 0.046 0.000 2.536 32 S HA 0.567 5.037 4.470 -0.001 0.000 0.287 32 S C -0.736 173.851 174.600 -0.021 0.000 1.101 32 S CA -0.667 57.540 58.200 0.012 0.000 0.950 32 S CB 1.453 64.623 63.200 -0.050 0.000 1.056 32 S HN 0.495 nan 8.310 nan 0.000 0.481 33 I N 1.933 122.492 120.570 -0.018 0.000 2.433 33 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 33 I C -0.659 175.426 176.117 -0.053 0.000 1.001 33 I CA -1.105 60.173 61.300 -0.035 0.000 1.119 33 I CB 1.817 39.811 38.000 -0.011 0.000 1.289 33 I HN 0.232 nan 8.210 nan 0.000 0.438 34 V N 7.776 127.644 119.914 -0.075 0.000 2.488 34 V HA 0.228 4.347 4.120 -0.001 0.000 0.277 34 V C -1.745 174.311 176.094 -0.063 0.000 1.046 34 V CA -1.151 61.101 62.300 -0.080 0.000 0.986 34 V CB 0.703 32.470 31.823 -0.095 0.000 0.989 34 V HN 0.612 nan 8.190 nan 0.000 0.475 35 P HA 0.306 nan 4.420 nan 0.000 0.279 35 P C -0.703 176.566 177.300 -0.051 0.000 1.282 35 P CA -0.503 62.574 63.100 -0.038 0.000 0.788 35 P CB 1.221 32.911 31.700 -0.017 0.000 1.139 36 S N -1.167 114.501 115.700 -0.053 0.000 2.614 36 S HA 0.613 5.083 4.470 -0.001 0.000 0.275 36 S C -0.288 174.279 174.600 -0.054 0.000 1.161 36 S CA -0.639 57.529 58.200 -0.053 0.000 0.969 36 S CB 0.324 63.489 63.200 -0.057 0.000 1.059 36 S HN 0.634 nan 8.310 nan 0.000 0.482 37 G N 1.941 110.717 108.800 -0.041 0.000 2.504 37 G HA2 0.618 4.577 3.960 -0.001 0.000 0.288 37 G HA3 0.618 4.577 3.960 -0.001 0.000 0.288 37 G C 0.744 175.643 174.900 -0.002 0.000 1.182 37 G CA -0.085 44.998 45.100 -0.029 0.000 0.894 37 G HN 1.011 nan 8.290 nan 0.000 0.521 38 A N 0.152 122.995 122.820 0.038 0.000 1.944 38 A HA 0.292 4.611 4.320 -0.001 0.000 0.209 38 A C 1.841 179.472 177.584 0.078 0.000 1.328 38 A CA 1.152 53.234 52.037 0.075 0.000 0.693 38 A CB -0.308 18.774 19.000 0.138 0.000 0.994 38 A HN 1.191 nan 8.150 nan 0.000 0.485 39 S N 2.111 117.874 115.700 0.104 0.000 3.983 39 S HA 0.327 4.797 4.470 -0.001 0.000 0.194 39 S C 0.295 174.902 174.600 0.012 0.000 1.464 39 S CA 0.114 58.338 58.200 0.041 0.000 1.021 39 S CB -1.331 61.871 63.200 0.003 0.000 1.424 39 S HN 0.586 nan 8.310 nan 0.000 0.473 40 T N -0.112 114.443 114.554 0.003 0.000 2.918 40 T HA 0.517 4.867 4.350 -0.001 0.000 0.302 40 T C 0.795 175.476 174.700 -0.032 0.000 1.045 40 T CA -0.393 61.700 62.100 -0.012 0.000 1.114 40 T CB 0.780 69.637 68.868 -0.017 0.000 0.965 40 T HN 0.538 nan 8.240 nan 0.000 0.540 41 G N 0.836 109.618 108.800 -0.029 0.000 2.442 41 G HA2 0.354 4.313 3.960 -0.001 0.000 0.249 41 G HA3 0.354 4.313 3.960 -0.001 0.000 0.249 41 G C 1.194 176.047 174.900 -0.077 0.000 1.263 41 G CA -0.399 44.677 45.100 -0.040 0.000 0.846 41 G HN 1.215 nan 8.290 nan 0.000 0.555 42 V N -0.324 119.492 119.914 -0.164 0.000 2.720 42 V HA -0.111 4.009 4.120 -0.001 0.000 0.256 42 V C 1.551 177.458 176.094 -0.311 0.000 1.082 42 V CA 1.500 63.644 62.300 -0.261 0.000 1.101 42 V CB -0.806 30.809 31.823 -0.346 0.000 0.693 42 V HN 0.737 nan 8.190 nan 0.000 0.479 43 H N 0.469 119.522 119.070 -0.028 0.000 2.539 43 H HA 0.363 4.918 4.556 -0.001 0.000 0.269 43 H C 0.637 175.951 175.328 -0.024 0.000 0.980 43 H CA -0.046 55.989 56.048 -0.022 0.000 1.152 43 H CB 0.147 29.896 29.762 -0.021 0.000 1.407 43 H HN 0.652 nan 8.280 nan 0.000 0.564 44 E N 0.998 121.224 120.200 0.043 0.000 2.418 44 E HA 0.302 4.652 4.350 -0.001 0.000 0.261 44 E C 0.324 176.928 176.600 0.007 0.000 1.070 44 E CA -0.351 56.060 56.400 0.018 0.000 0.931 44 E CB 1.140 30.837 29.700 -0.004 0.000 0.954 44 E HN 0.230 nan 8.360 nan 0.000 0.439 45 A N 2.365 125.185 122.820 -0.000 0.000 2.466 45 A HA 0.040 4.360 4.320 -0.001 0.000 0.238 45 A C -0.067 177.505 177.584 -0.020 0.000 1.074 45 A CA -0.340 51.691 52.037 -0.010 0.000 0.774 45 A CB 0.143 19.133 19.000 -0.016 0.000 1.015 45 A HN 0.548 nan 8.150 nan 0.000 0.498 46 L N 1.118 122.326 121.223 -0.024 0.000 2.534 46 L HA 0.108 4.448 4.340 -0.001 0.000 0.271 46 L C 0.686 177.534 176.870 -0.037 0.000 1.178 46 L CA 0.517 55.338 54.840 -0.031 0.000 0.907 46 L CB 0.143 42.182 42.059 -0.033 0.000 1.164 46 L HN 0.749 nan 8.230 nan 0.000 0.482 47 E N 6.447 126.624 120.200 -0.039 0.000 2.089 47 E HA 0.142 4.491 4.350 -0.001 0.000 0.284 47 E C -0.562 176.011 176.600 -0.046 0.000 1.023 47 E CA -0.496 55.876 56.400 -0.045 0.000 0.819 47 E CB 0.783 30.456 29.700 -0.044 0.000 1.076 47 E HN 0.715 nan 8.360 nan 0.000 0.396 48 M N 5.892 125.462 119.600 -0.049 0.000 2.105 48 M HA 0.240 4.719 4.480 -0.001 0.000 0.350 48 M C -0.830 175.445 176.300 -0.042 0.000 1.308 48 M CA -0.238 55.033 55.300 -0.047 0.000 1.108 48 M CB 0.281 32.854 32.600 -0.045 0.000 1.622 48 M HN 0.371 nan 8.290 nan 0.000 0.468 49 R N 3.203 123.683 120.500 -0.033 0.000 2.778 49 R HA 0.298 4.637 4.340 -0.001 0.000 0.277 49 R C -0.133 176.181 176.300 0.024 0.000 0.977 49 R CA -0.742 55.350 56.100 -0.013 0.000 0.950 49 R CB 1.200 31.492 30.300 -0.013 0.000 1.165 49 R HN 0.683 nan 8.270 nan 0.000 0.474 50 D N 0.475 120.928 120.400 0.088 0.000 2.183 50 D HA 0.005 4.644 4.640 -0.001 0.000 0.203 50 D C 1.145 177.516 176.300 0.118 0.000 0.969 50 D CA 1.521 55.636 54.000 0.191 0.000 0.842 50 D CB 0.073 41.016 40.800 0.238 0.000 0.957 50 D HN 0.918 nan 8.370 nan 0.000 0.484 51 G N 1.332 110.185 108.800 0.088 0.000 2.155 51 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 51 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 51 G C -0.005 174.943 174.900 0.080 0.000 0.983 51 G CA 0.379 45.520 45.100 0.067 0.000 0.676 51 G HN 0.364 nan 8.290 nan 0.000 0.528 52 D N 0.625 121.091 120.400 0.111 0.000 2.374 52 D HA 0.553 5.193 4.640 -0.001 0.000 0.240 52 D C 1.562 177.913 176.300 0.086 0.000 1.229 52 D CA 0.742 54.800 54.000 0.098 0.000 0.895 52 D CB 0.432 41.301 40.800 0.115 0.000 1.046 52 D HN 0.494 nan 8.370 nan 0.000 0.498 53 K N 1.869 122.304 120.400 0.060 0.000 2.442 53 K HA -0.107 4.213 4.320 -0.001 0.000 0.198 53 K C 1.729 178.348 176.600 0.033 0.000 1.044 53 K CA 1.452 57.769 56.287 0.050 0.000 0.948 53 K CB -0.663 31.859 32.500 0.037 0.000 0.762 53 K HN 0.521 nan 8.250 nan 0.000 0.472 54 S N -0.758 114.953 115.700 0.019 0.000 2.593 54 S HA 0.185 4.654 4.470 -0.001 0.000 0.217 54 S C 0.354 174.918 174.600 -0.060 0.000 0.966 54 S CA -0.219 57.972 58.200 -0.016 0.000 0.914 54 S CB -0.034 63.154 63.200 -0.019 0.000 0.776 54 S HN 0.514 nan 8.310 nan 0.000 0.523 55 K N 0.604 120.985 120.400 -0.032 0.000 2.507 55 K HA 0.231 4.550 4.320 -0.001 0.000 0.251 55 K C -0.940 175.716 176.600 0.093 0.000 0.943 55 K CA -0.741 55.458 56.287 -0.148 0.000 0.794 55 K CB 0.997 33.383 32.500 -0.190 0.000 1.188 55 K HN 0.170 nan 8.250 nan 0.000 0.428 56 W N 3.782 125.108 121.300 0.043 0.000 4.973 56 W HA -0.281 4.378 4.660 -0.001 0.000 0.350 56 W C -0.109 176.433 176.519 0.039 0.000 1.280 56 W CA 0.761 58.137 57.345 0.052 0.000 0.854 56 W CB -2.062 27.418 29.460 0.032 0.000 2.367 56 W HN 0.913 nan 8.180 nan 0.000 1.511 57 M N -0.457 119.248 119.600 0.176 0.000 2.253 57 M HA -0.246 4.234 4.480 -0.001 0.000 0.199 57 M C 1.266 177.640 176.300 0.123 0.000 0.342 57 M CA 1.966 57.338 55.300 0.120 0.000 0.417 57 M CB -1.698 30.962 32.600 0.100 0.000 1.338 57 M HN 0.540 nan 8.290 nan 0.000 0.920 58 G N -0.909 107.980 108.800 0.148 0.000 2.175 58 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 58 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 58 G C 0.510 175.484 174.900 0.123 0.000 0.982 58 G CA 0.456 45.629 45.100 0.122 0.000 0.641 58 G HN 0.546 nan 8.290 nan 0.000 0.527 59 K N 0.897 121.389 120.400 0.154 0.000 2.437 59 K HA 0.355 4.674 4.320 -0.001 0.000 0.205 59 K C 1.528 178.116 176.600 -0.020 0.000 1.026 59 K CA 0.134 56.462 56.287 0.069 0.000 1.153 59 K CB 0.697 33.231 32.500 0.057 0.000 0.863 59 K HN 0.405 nan 8.250 nan 0.000 0.502 60 G N 0.945 109.789 108.800 0.074 0.000 2.559 60 G HA2 0.105 4.065 3.960 -0.001 0.000 0.235 60 G HA3 0.105 4.065 3.960 -0.001 0.000 0.235 60 G C 0.619 175.408 174.900 -0.185 0.000 1.266 60 G CA -0.293 44.731 45.100 -0.126 0.000 0.847 60 G HN 0.130 nan 8.290 nan 0.000 0.583 61 V N 0.262 119.973 119.914 -0.337 0.000 2.988 61 V HA 0.301 4.421 4.120 -0.001 0.000 0.356 61 V C 1.606 177.603 176.094 -0.162 0.000 1.380 61 V CA -0.151 62.023 62.300 -0.210 0.000 1.184 61 V CB -0.479 31.191 31.823 -0.256 0.000 1.204 61 V HN 0.615 nan 8.190 nan 0.000 0.530 62 L N -0.579 120.567 121.223 -0.128 0.000 2.131 62 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 62 L C 2.567 179.365 176.870 -0.119 0.000 1.092 62 L CA 2.080 56.849 54.840 -0.117 0.000 0.759 62 L CB -0.775 41.240 42.059 -0.074 0.000 0.903 62 L HN 0.456 nan 8.230 nan 0.000 0.435 63 H N -0.343 118.700 119.070 -0.045 0.000 2.326 63 H HA -0.089 4.467 4.556 -0.001 0.000 0.301 63 H C 2.352 177.646 175.328 -0.056 0.000 1.081 63 H CA 1.441 57.467 56.048 -0.037 0.000 1.334 63 H CB 0.007 29.753 29.762 -0.027 0.000 1.385 63 H HN 0.336 nan 8.280 nan 0.000 0.504 64 A N 0.264 123.114 122.820 0.050 0.000 1.902 64 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 64 A C 2.556 180.102 177.584 -0.062 0.000 1.181 64 A CA 1.678 53.702 52.037 -0.022 0.000 0.623 64 A CB -0.857 18.108 19.000 -0.059 0.000 0.818 64 A HN 0.241 nan 8.150 nan 0.000 0.443 65 V N 0.173 120.028 119.914 -0.098 0.000 2.332 65 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 65 V C 2.544 178.574 176.094 -0.106 0.000 1.055 65 V CA 2.483 64.700 62.300 -0.138 0.000 1.038 65 V CB -0.678 31.040 31.823 -0.174 0.000 0.651 65 V HN 0.695 nan 8.190 nan 0.000 0.450 66 K N 0.223 120.580 120.400 -0.072 0.000 2.057 66 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 66 K C 2.055 178.645 176.600 -0.018 0.000 1.049 66 K CA 1.708 57.969 56.287 -0.043 0.000 0.931 66 K CB -0.195 32.278 32.500 -0.045 0.000 0.714 66 K HN 0.423 nan 8.250 nan 0.000 0.440 67 N N 0.379 119.075 118.700 -0.006 0.000 2.094 67 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 67 N C 1.744 177.246 175.510 -0.012 0.000 1.023 67 N CA 1.480 54.530 53.050 -0.000 0.000 0.857 67 N CB -0.392 38.095 38.487 0.001 0.000 1.013 67 N HN 0.036 nan 8.380 nan 0.000 0.426 68 V N 1.786 121.675 119.914 -0.042 0.000 2.270 68 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 68 V C 1.890 177.968 176.094 -0.027 0.000 1.043 68 V CA 1.456 63.725 62.300 -0.052 0.000 1.014 68 V CB -0.476 31.285 31.823 -0.105 0.000 0.645 68 V HN 0.308 nan 8.190 nan 0.000 0.447 69 N N 0.189 118.868 118.700 -0.036 0.000 2.270 69 N HA -0.113 4.627 4.740 -0.001 0.000 0.181 69 N C 1.315 176.848 175.510 0.039 0.000 1.016 69 N CA 1.465 54.521 53.050 0.010 0.000 0.870 69 N CB -0.166 38.325 38.487 0.006 0.000 0.979 69 N HN 0.500 nan 8.380 nan 0.000 0.431 70 D N -1.077 119.340 120.400 0.028 0.000 2.423 70 D HA 0.118 4.757 4.640 -0.001 0.000 0.212 70 D C 1.709 178.036 176.300 0.045 0.000 1.060 70 D CA 0.201 54.224 54.000 0.037 0.000 0.872 70 D CB 0.743 41.559 40.800 0.028 0.000 1.012 70 D HN -0.012 nan 8.370 nan 0.000 0.503 71 V N -0.047 119.893 119.914 0.044 0.000 2.950 71 V HA 0.134 4.253 4.120 -0.001 0.000 0.231 71 V C 2.188 178.334 176.094 0.087 0.000 1.205 71 V CA 0.079 62.410 62.300 0.052 0.000 1.239 71 V CB 0.030 31.872 31.823 0.032 0.000 1.050 71 V HN -0.001 nan 8.190 nan 0.000 0.498 72 I N 1.132 121.750 120.570 0.081 0.000 2.163 72 I HA -0.176 3.993 4.170 -0.001 0.000 0.240 72 I C 2.762 178.993 176.117 0.190 0.000 1.081 72 I CA 1.626 63.009 61.300 0.137 0.000 1.353 72 I CB -0.535 37.501 38.000 0.060 0.000 1.054 72 I HN 0.312 nan 8.210 nan 0.000 0.407 73 A N 1.743 124.630 122.820 0.112 0.000 1.859 73 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 73 A C 0.165 177.851 177.584 0.169 0.000 1.198 73 A CA 2.139 54.250 52.037 0.124 0.000 0.629 73 A CB -2.161 16.891 19.000 0.087 0.000 0.830 73 A HN 0.302 nan 8.150 nan 0.000 0.446 74 P HA -0.112 nan 4.420 nan 0.000 0.217 74 P C 1.576 178.968 177.300 0.154 0.000 1.150 74 P CA 1.975 65.149 63.100 0.124 0.000 0.832 74 P CB -0.196 31.561 31.700 0.095 0.000 0.787 75 A N -0.725 122.226 122.820 0.218 0.000 1.898 75 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 75 A C 2.179 179.944 177.584 0.301 0.000 1.181 75 A CA 1.118 53.343 52.037 0.314 0.000 0.620 75 A CB -1.768 17.472 19.000 0.399 0.000 0.819 75 A HN 0.110 nan 8.150 nan 0.000 0.442 76 F N 0.505 120.533 119.950 0.130 0.000 2.102 76 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 76 F C 2.306 177.993 175.800 -0.189 0.000 1.105 76 F CA 1.950 59.851 58.000 -0.164 0.000 1.239 76 F CB -0.114 38.882 39.000 -0.007 0.000 0.991 76 F HN 0.037 nan 8.300 nan 0.000 0.474 77 V N 0.583 120.588 119.914 0.153 0.000 2.343 77 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 77 V C 2.716 178.782 176.094 -0.047 0.000 1.051 77 V CA 2.565 64.901 62.300 0.060 0.000 1.036 77 V CB -1.539 30.346 31.823 0.103 0.000 0.654 77 V HN 0.436 nan 8.190 nan 0.000 0.451 78 K N 0.214 120.601 120.400 -0.021 0.000 2.152 78 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 78 K C 2.153 178.692 176.600 -0.102 0.000 1.048 78 K CA 1.784 58.053 56.287 -0.031 0.000 0.933 78 K CB -1.163 31.351 32.500 0.024 0.000 0.721 78 K HN 0.628 nan 8.250 nan 0.000 0.447 79 A N 0.586 123.269 122.820 -0.228 0.000 2.119 79 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 79 A C 1.159 178.548 177.584 -0.325 0.000 1.153 79 A CA 0.802 52.636 52.037 -0.337 0.000 0.692 79 A CB -0.373 18.170 19.000 -0.762 0.000 0.799 79 A HN 0.664 nan 8.150 nan 0.000 0.458 80 N N -0.421 118.096 118.700 -0.306 0.000 2.688 80 N HA -0.153 4.587 4.740 -0.001 0.000 0.258 80 N C -0.630 174.717 175.510 -0.272 0.000 1.016 80 N CA 0.735 53.645 53.050 -0.233 0.000 0.747 80 N CB -1.219 37.188 38.487 -0.133 0.000 0.895 80 N HN 0.550 nan 8.380 nan 0.000 0.543 81 I N 0.292 120.605 120.570 -0.427 0.000 2.519 81 I HA 0.049 4.219 4.170 -0.001 0.000 0.287 81 I C 0.947 176.932 176.117 -0.221 0.000 1.047 81 I CA -0.538 60.532 61.300 -0.383 0.000 1.381 81 I CB 0.603 38.227 38.000 -0.626 0.000 1.417 81 I HN 0.113 nan 8.210 nan 0.000 0.540 82 D N 4.799 125.116 120.400 -0.137 0.000 2.338 82 D HA 0.069 4.709 4.640 -0.001 0.000 0.255 82 D C 1.038 177.311 176.300 -0.045 0.000 1.237 82 D CA -0.343 53.612 54.000 -0.075 0.000 0.883 82 D CB 1.358 42.127 40.800 -0.052 0.000 1.087 82 D HN 0.367 nan 8.370 nan 0.000 0.485 83 V N 2.588 122.485 119.914 -0.028 0.000 2.720 83 V HA -0.173 3.947 4.120 -0.001 0.000 0.256 83 V C 1.849 177.952 176.094 0.015 0.000 1.082 83 V CA 1.109 63.414 62.300 0.009 0.000 1.101 83 V CB -0.688 31.125 31.823 -0.017 0.000 0.693 83 V HN 0.410 nan 8.190 nan 0.000 0.479 84 K N 0.490 120.887 120.400 -0.004 0.000 2.211 84 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 84 K C 0.907 177.565 176.600 0.097 0.000 1.050 84 K CA 1.079 57.393 56.287 0.045 0.000 0.945 84 K CB -0.175 32.334 32.500 0.014 0.000 0.732 84 K HN 0.447 nan 8.250 nan 0.000 0.451 85 D N 1.335 121.767 120.400 0.052 0.000 2.522 85 D HA -0.014 4.626 4.640 -0.001 0.000 0.218 85 D C 0.880 177.219 176.300 0.064 0.000 1.149 85 D CA 0.079 54.106 54.000 0.046 0.000 0.981 85 D CB 0.946 41.755 40.800 0.015 0.000 1.041 85 D HN -0.043 nan 8.370 nan 0.000 0.518 86 Q N 2.674 122.527 119.800 0.088 0.000 2.135 86 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 86 Q C 2.100 178.147 176.000 0.078 0.000 0.981 86 Q CA 2.572 58.434 55.803 0.097 0.000 0.856 86 Q CB -0.106 28.689 28.738 0.095 0.000 0.902 86 Q HN 0.414 nan 8.270 nan 0.000 0.425 87 K N -0.145 120.288 120.400 0.056 0.000 2.097 87 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 87 K C 2.126 178.761 176.600 0.060 0.000 1.049 87 K CA 1.545 57.861 56.287 0.049 0.000 0.933 87 K CB -1.304 31.215 32.500 0.031 0.000 0.717 87 K HN 0.480 nan 8.250 nan 0.000 0.442 88 A N 0.490 123.343 122.820 0.053 0.000 1.930 88 A HA 0.083 4.403 4.320 -0.001 0.000 0.217 88 A C 2.579 180.218 177.584 0.092 0.000 1.175 88 A CA 1.539 53.608 52.037 0.053 0.000 0.627 88 A CB -0.396 18.610 19.000 0.010 0.000 0.815 88 A HN 0.274 nan 8.150 nan 0.000 0.443 89 V N 0.774 120.750 119.914 0.103 0.000 2.255 89 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 89 V C 2.170 178.422 176.094 0.264 0.000 1.051 89 V CA 2.438 64.861 62.300 0.204 0.000 1.018 89 V CB -0.705 31.259 31.823 0.235 0.000 0.641 89 V HN 0.521 nan 8.190 nan 0.000 0.445 90 D N -0.503 119.998 120.400 0.170 0.000 2.149 90 D HA -0.123 4.517 4.640 -0.001 0.000 0.201 90 D C 1.922 178.294 176.300 0.121 0.000 0.972 90 D CA 1.062 55.142 54.000 0.134 0.000 0.835 90 D CB -0.355 40.493 40.800 0.079 0.000 0.966 90 D HN 0.394 nan 8.370 nan 0.000 0.476 91 D N 0.176 120.643 120.400 0.112 0.000 2.123 91 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 91 D C 1.834 178.200 176.300 0.111 0.000 0.992 91 D CA 0.485 54.537 54.000 0.086 0.000 0.833 91 D CB -0.465 40.379 40.800 0.072 0.000 0.954 91 D HN 0.186 nan 8.370 nan 0.000 0.455 92 F N 1.224 121.196 119.950 0.037 0.000 2.075 92 F HA -0.158 4.370 4.527 0.001 0.000 0.297 92 F C 2.219 178.065 175.800 0.077 0.000 1.113 92 F CA 1.224 59.250 58.000 0.044 0.000 1.218 92 F CB -0.292 38.722 39.000 0.025 0.000 0.984 92 F HN -0.111 nan 8.300 nan 0.000 0.472 93 L N -0.102 121.282 121.223 0.267 0.000 2.017 93 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 93 L C 2.495 179.362 176.870 -0.006 0.000 1.073 93 L CA 1.569 56.495 54.840 0.143 0.000 0.745 93 L CB -0.781 41.386 42.059 0.181 0.000 0.894 93 L HN 0.183 nan 8.230 nan 0.000 0.432 94 I N -0.618 119.956 120.570 0.006 0.000 2.208 94 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 94 I C 2.586 178.664 176.117 -0.066 0.000 1.097 94 I CA 1.355 62.641 61.300 -0.023 0.000 1.363 94 I CB -0.198 37.798 38.000 -0.006 0.000 1.051 94 I HN 0.182 nan 8.210 nan 0.000 0.413 95 S N 0.470 116.108 115.700 -0.104 0.000 2.402 95 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 95 S C 1.863 176.348 174.600 -0.192 0.000 1.021 95 S CA 0.957 59.072 58.200 -0.143 0.000 0.974 95 S CB -0.314 62.788 63.200 -0.162 0.000 0.800 95 S HN 0.291 nan 8.310 nan 0.000 0.484 96 L N 2.204 123.263 121.223 -0.273 0.000 2.093 96 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 96 L C 1.993 178.788 176.870 -0.126 0.000 1.085 96 L CA 1.728 56.415 54.840 -0.254 0.000 0.755 96 L CB -0.518 41.354 42.059 -0.313 0.000 0.904 96 L HN 0.277 nan 8.230 nan 0.000 0.435 97 D N -0.912 119.432 120.400 -0.093 0.000 2.120 97 D HA -0.093 4.547 4.640 -0.001 0.000 0.202 97 D C 1.624 177.891 176.300 -0.055 0.000 0.972 97 D CA 1.235 55.200 54.000 -0.059 0.000 0.837 97 D CB 0.247 41.020 40.800 -0.044 0.000 0.989 97 D HN 0.436 nan 8.370 nan 0.000 0.469 98 G N 0.687 109.451 108.800 -0.060 0.000 2.162 98 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 98 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 98 G C 0.483 175.360 174.900 -0.038 0.000 0.976 98 G CA 1.120 46.189 45.100 -0.051 0.000 0.655 98 G HN 0.735 nan 8.290 nan 0.000 0.533 99 T N -3.610 110.923 114.554 -0.034 0.000 2.887 99 T HA 0.836 5.185 4.350 -0.001 0.000 0.288 99 T C 1.346 176.032 174.700 -0.024 0.000 1.021 99 T CA 0.323 62.407 62.100 -0.027 0.000 1.000 99 T CB 1.958 70.811 68.868 -0.025 0.000 1.034 99 T HN 1.353 nan 8.240 nan 0.000 0.467 100 A N 2.430 125.238 122.820 -0.019 0.000 1.883 100 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 100 A C 1.789 179.364 177.584 -0.014 0.000 1.186 100 A CA 1.708 53.735 52.037 -0.016 0.000 0.624 100 A CB -1.125 17.867 19.000 -0.013 0.000 0.822 100 A HN 0.935 nan 8.150 nan 0.000 0.444 101 N N -0.784 117.910 118.700 -0.011 0.000 2.268 101 N HA 0.177 4.917 4.740 -0.001 0.000 0.204 101 N C -0.564 174.936 175.510 -0.017 0.000 1.124 101 N CA 0.015 53.059 53.050 -0.009 0.000 0.838 101 N CB 0.129 38.615 38.487 -0.001 0.000 0.994 101 N HN 0.374 nan 8.380 nan 0.000 0.489 102 K N -0.594 119.793 120.400 -0.021 0.000 3.096 102 K HA -0.177 4.143 4.320 -0.001 0.000 0.266 102 K C 0.040 176.622 176.600 -0.029 0.000 1.043 102 K CA 0.175 56.446 56.287 -0.026 0.000 0.758 102 K CB -1.794 30.690 32.500 -0.027 0.000 1.260 102 K HN 0.171 nan 8.250 nan 0.000 0.481 103 S N -0.372 115.311 115.700 -0.028 0.000 2.496 103 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 103 S C 2.339 176.918 174.600 -0.035 0.000 0.996 103 S CA 1.183 59.364 58.200 -0.031 0.000 0.927 103 S CB 0.166 63.349 63.200 -0.028 0.000 0.774 103 S HN 0.658 nan 8.310 nan 0.000 0.524 104 K N 1.532 121.913 120.400 -0.032 0.000 2.044 104 K HA 0.248 4.568 4.320 -0.001 0.000 0.204 104 K C 1.778 178.361 176.600 -0.029 0.000 1.049 104 K CA 1.094 57.363 56.287 -0.031 0.000 0.945 104 K CB -0.926 31.556 32.500 -0.030 0.000 0.724 104 K HN 0.403 nan 8.250 nan 0.000 0.440 105 L N -1.764 119.442 121.223 -0.028 0.000 2.537 105 L HA 0.358 4.698 4.340 -0.001 0.000 0.224 105 L C 0.993 177.846 176.870 -0.029 0.000 1.065 105 L CA 0.290 55.116 54.840 -0.024 0.000 0.860 105 L CB 0.468 42.513 42.059 -0.022 0.000 1.086 105 L HN 0.647 nan 8.230 nan 0.000 0.482 106 G N -0.252 108.527 108.800 -0.034 0.000 3.067 106 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.686 106 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.686 106 G C 0.456 175.330 174.900 -0.043 0.000 1.119 106 G CA -0.346 44.730 45.100 -0.040 0.000 0.790 106 G HN 0.128 nan 8.290 nan 0.000 0.605 107 A N 1.813 124.607 122.820 -0.043 0.000 2.019 107 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 107 A C 2.217 179.766 177.584 -0.058 0.000 1.164 107 A CA 2.224 54.234 52.037 -0.045 0.000 0.644 107 A CB -0.361 18.615 19.000 -0.041 0.000 0.805 107 A HN 1.667 nan 8.150 nan 0.000 0.449 108 N N 0.205 118.867 118.700 -0.063 0.000 2.515 108 N HA 0.156 4.896 4.740 -0.001 0.000 0.185 108 N C 1.228 176.687 175.510 -0.085 0.000 1.109 108 N CA 1.208 54.211 53.050 -0.078 0.000 0.903 108 N CB -0.351 38.086 38.487 -0.083 0.000 0.969 108 N HN 0.359 nan 8.380 nan 0.000 0.450 109 A N 0.804 123.581 122.820 -0.072 0.000 1.924 109 A HA 0.281 4.601 4.320 -0.001 0.000 0.211 109 A C 2.223 179.762 177.584 -0.076 0.000 1.198 109 A CA 0.175 52.167 52.037 -0.075 0.000 0.657 109 A CB -0.290 18.677 19.000 -0.055 0.000 0.852 109 A HN 0.185 nan 8.150 nan 0.000 0.454 110 I N -0.647 119.885 120.570 -0.063 0.000 2.333 110 I HA -0.146 4.023 4.170 -0.001 0.000 0.246 110 I C 2.362 178.434 176.117 -0.075 0.000 1.106 110 I CA 0.803 62.070 61.300 -0.055 0.000 1.411 110 I CB -0.120 37.860 38.000 -0.033 0.000 1.082 110 I HN 0.375 nan 8.210 nan 0.000 0.420 111 L N 1.111 122.284 121.223 -0.083 0.000 2.012 111 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 111 L C 2.350 179.137 176.870 -0.138 0.000 1.073 111 L CA 2.311 57.087 54.840 -0.107 0.000 0.748 111 L CB -1.192 40.802 42.059 -0.107 0.000 0.891 111 L HN 0.217 nan 8.230 nan 0.000 0.431 112 G N -1.146 107.576 108.800 -0.131 0.000 2.440 112 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 112 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 112 G C 1.496 176.313 174.900 -0.138 0.000 1.154 112 G CA 1.166 46.186 45.100 -0.134 0.000 0.767 112 G HN 0.365 nan 8.290 nan 0.000 0.552 113 V N 0.718 120.537 119.914 -0.157 0.000 2.358 113 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 113 V C 2.980 178.974 176.094 -0.167 0.000 1.047 113 V CA 2.148 64.314 62.300 -0.223 0.000 1.035 113 V CB -0.575 31.050 31.823 -0.331 0.000 0.658 113 V HN 0.484 nan 8.190 nan 0.000 0.452 114 S N -0.174 115.460 115.700 -0.110 0.000 2.359 114 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 114 S C 1.934 176.490 174.600 -0.073 0.000 1.035 114 S CA 1.889 60.056 58.200 -0.054 0.000 1.018 114 S CB -0.323 62.846 63.200 -0.051 0.000 0.876 114 S HN 0.509 nan 8.310 nan 0.000 0.448 115 L N 0.866 121.985 121.223 -0.173 0.000 2.072 115 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 115 L C 3.002 179.842 176.870 -0.049 0.000 1.079 115 L CA 1.157 55.832 54.840 -0.274 0.000 0.752 115 L CB -0.817 40.883 42.059 -0.599 0.000 0.906 115 L HN 0.409 nan 8.230 nan 0.000 0.436 116 A N 0.287 123.084 122.820 -0.038 0.000 1.933 116 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 116 A C 2.543 180.143 177.584 0.026 0.000 1.175 116 A CA 1.675 53.737 52.037 0.042 0.000 0.628 116 A CB -0.619 18.400 19.000 0.032 0.000 0.814 116 A HN 0.403 nan 8.150 nan 0.000 0.444 117 A N 0.431 123.254 122.820 0.005 0.000 1.933 117 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 117 A C 2.509 180.097 177.584 0.008 0.000 1.175 117 A CA 2.368 54.420 52.037 0.025 0.000 0.628 117 A CB -0.948 18.117 19.000 0.108 0.000 0.814 117 A HN 1.005 nan 8.150 nan 0.000 0.444 118 S N -0.213 115.544 115.700 0.095 0.000 2.383 118 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 118 S C 1.991 176.622 174.600 0.052 0.000 1.026 118 S CA 1.022 59.339 58.200 0.195 0.000 0.981 118 S CB -0.446 62.979 63.200 0.375 0.000 0.818 118 S HN 0.621 nan 8.310 nan 0.000 0.472 119 R N 1.500 122.022 120.500 0.037 0.000 2.075 119 R HA 0.091 4.431 4.340 -0.001 0.000 0.232 119 R C 2.788 178.749 176.300 -0.564 0.000 1.126 119 R CA 1.256 57.310 56.100 -0.076 0.000 0.963 119 R CB -0.840 29.541 30.300 0.134 0.000 0.858 119 R HN 0.572 nan 8.270 nan 0.000 0.435 120 A N 1.424 123.760 122.820 -0.806 0.000 1.902 120 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 120 A C 2.388 179.556 177.584 -0.692 0.000 1.181 120 A CA 1.731 53.006 52.037 -1.270 0.000 0.623 120 A CB -0.570 18.050 19.000 -0.635 0.000 0.818 120 A HN 0.399 nan 8.150 nan 0.000 0.443 121 A N -0.107 122.427 122.820 -0.476 0.000 1.877 121 A HA 0.170 4.490 4.320 -0.001 0.000 0.216 121 A C 2.534 179.748 177.584 -0.617 0.000 1.186 121 A CA 2.101 53.844 52.037 -0.490 0.000 0.620 121 A CB -1.113 17.581 19.000 -0.510 0.000 0.822 121 A HN 1.093 nan 8.150 nan 0.000 0.443 122 A N -0.018 122.401 122.820 -0.668 0.000 1.908 122 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 122 A C 2.523 179.958 177.584 -0.248 0.000 1.181 122 A CA 2.425 54.216 52.037 -0.409 0.000 0.627 122 A CB -1.106 17.767 19.000 -0.212 0.000 0.818 122 A HN 1.124 nan 8.150 nan 0.000 0.445 123 A N -0.589 122.078 122.820 -0.255 0.000 1.902 123 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 123 A C 2.053 179.582 177.584 -0.092 0.000 1.181 123 A CA 1.838 53.812 52.037 -0.105 0.000 0.623 123 A CB -0.575 18.422 19.000 -0.005 0.000 0.818 123 A HN 0.683 nan 8.150 nan 0.000 0.443 124 E N -0.082 120.022 120.200 -0.160 0.000 2.110 124 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 124 E C 1.582 178.131 176.600 -0.085 0.000 0.988 124 E CA 1.352 57.690 56.400 -0.102 0.000 0.804 124 E CB -0.074 29.553 29.700 -0.122 0.000 0.745 124 E HN 0.618 nan 8.360 nan 0.000 0.458 125 K N 0.292 120.621 120.400 -0.119 0.000 2.487 125 K HA -0.014 4.306 4.320 -0.001 0.000 0.192 125 K C 0.441 177.006 176.600 -0.058 0.000 1.027 125 K CA 0.307 56.546 56.287 -0.081 0.000 1.054 125 K CB 0.097 32.544 32.500 -0.088 0.000 0.824 125 K HN 0.042 nan 8.250 nan 0.000 0.510 126 N N 0.838 119.503 118.700 -0.059 0.000 2.714 126 N HA -0.154 4.586 4.740 -0.001 0.000 0.252 126 N C -1.170 174.307 175.510 -0.054 0.000 1.014 126 N CA 0.834 53.860 53.050 -0.041 0.000 0.735 126 N CB -1.137 37.337 38.487 -0.022 0.000 0.924 126 N HN 0.128 nan 8.380 nan 0.000 0.540 127 V N -2.340 117.525 119.914 -0.082 0.000 2.823 127 V HA 0.872 4.991 4.120 -0.001 0.000 0.312 127 V C -2.206 173.786 176.094 -0.169 0.000 1.072 127 V CA -1.940 60.290 62.300 -0.117 0.000 0.937 127 V CB 2.140 33.904 31.823 -0.098 0.000 1.013 127 V HN 0.029 nan 8.190 nan 0.000 0.430 128 P HA 0.113 nan 4.420 nan 0.000 0.269 128 P C 0.763 177.833 177.300 -0.384 0.000 1.215 128 P CA -0.201 62.686 63.100 -0.355 0.000 0.780 128 P CB 0.952 32.284 31.700 -0.613 0.000 0.898 129 L N 3.384 124.487 121.223 -0.199 0.000 2.043 129 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 129 L C 2.495 179.297 176.870 -0.113 0.000 1.075 129 L CA 1.963 56.744 54.840 -0.099 0.000 0.752 129 L CB -1.717 40.306 42.059 -0.060 0.000 0.891 129 L HN 0.478 nan 8.230 nan 0.000 0.432 130 Y N -1.462 118.786 120.300 -0.087 0.000 2.274 130 Y HA -0.116 4.435 4.550 0.000 0.000 0.290 130 Y C 2.189 178.087 175.900 -0.003 0.000 1.145 130 Y CA 1.293 59.341 58.100 -0.087 0.000 1.203 130 Y CB -1.090 37.289 38.460 -0.135 0.000 0.984 130 Y HN 0.088 nan 8.280 nan 0.000 0.533 131 K N -0.357 119.780 120.400 -0.438 0.000 2.097 131 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 131 K C 1.977 178.589 176.600 0.020 0.000 1.050 131 K CA 1.570 57.790 56.287 -0.112 0.000 0.938 131 K CB -0.446 31.908 32.500 -0.244 0.000 0.718 131 K HN 0.460 nan 8.250 nan 0.000 0.442 132 H N 1.379 120.384 119.070 -0.107 0.000 2.389 132 H HA -0.002 4.555 4.556 0.002 0.000 0.299 132 H C 1.775 177.103 175.328 -0.000 0.000 1.081 132 H CA 1.353 57.371 56.048 -0.050 0.000 1.345 132 H CB -0.141 29.580 29.762 -0.069 0.000 1.393 132 H HN 0.026 nan 8.280 nan 0.000 0.520 133 L N -0.442 120.714 121.223 -0.112 0.000 2.093 133 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 133 L C 2.824 179.665 176.870 -0.049 0.000 1.085 133 L CA 0.834 55.604 54.840 -0.117 0.000 0.755 133 L CB -0.710 41.323 42.059 -0.043 0.000 0.904 133 L HN 0.398 nan 8.230 nan 0.000 0.435 134 A N 0.265 123.109 122.820 0.039 0.000 1.908 134 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 134 A C 1.889 179.472 177.584 -0.002 0.000 1.181 134 A CA 2.058 54.135 52.037 0.066 0.000 0.627 134 A CB -0.496 18.616 19.000 0.186 0.000 0.818 134 A HN 0.353 nan 8.150 nan 0.000 0.445 135 D N 0.208 120.587 120.400 -0.034 0.000 2.097 135 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 135 D C 1.922 178.170 176.300 -0.086 0.000 0.989 135 D CA 1.138 55.107 54.000 -0.052 0.000 0.827 135 D CB -0.464 40.316 40.800 -0.034 0.000 0.966 135 D HN 0.453 nan 8.370 nan 0.000 0.456 136 L N 0.776 121.894 121.223 -0.176 0.000 2.131 136 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 136 L C 2.166 179.006 176.870 -0.050 0.000 1.092 136 L CA 1.372 56.130 54.840 -0.137 0.000 0.759 136 L CB -0.381 41.553 42.059 -0.207 0.000 0.903 136 L HN 0.089 nan 8.230 nan 0.000 0.435 137 S N -1.821 113.863 115.700 -0.027 0.000 2.556 137 S HA 0.064 4.534 4.470 -0.001 0.000 0.216 137 S C 0.789 175.401 174.600 0.020 0.000 0.970 137 S CA -0.398 57.813 58.200 0.019 0.000 0.912 137 S CB 0.081 63.316 63.200 0.058 0.000 0.790 137 S HN 0.306 nan 8.310 nan 0.000 0.504 138 K N 1.772 122.169 120.400 -0.005 0.000 3.071 138 K HA -0.149 4.171 4.320 -0.001 0.000 0.265 138 K C -0.002 176.584 176.600 -0.022 0.000 1.060 138 K CA 0.639 56.918 56.287 -0.013 0.000 0.767 138 K CB -2.474 30.021 32.500 -0.008 0.000 1.241 138 K HN 0.756 nan 8.250 nan 0.000 0.486 139 S N -0.012 115.672 115.700 -0.026 0.000 2.617 139 S HA 0.313 4.783 4.470 -0.001 0.000 0.269 139 S C 0.225 174.759 174.600 -0.110 0.000 1.292 139 S CA -0.951 57.213 58.200 -0.060 0.000 1.010 139 S CB 1.875 65.053 63.200 -0.036 0.000 0.944 139 S HN 0.282 nan 8.310 nan 0.000 0.536 140 K N 0.285 120.598 120.400 -0.145 0.000 2.382 140 K HA 0.181 4.500 4.320 -0.001 0.000 0.275 140 K C 0.638 177.064 176.600 -0.290 0.000 1.009 140 K CA 0.455 56.637 56.287 -0.175 0.000 0.970 140 K CB 0.307 32.713 32.500 -0.157 0.000 0.934 140 K HN 0.890 nan 8.250 nan 0.000 0.479 141 T N -1.319 113.025 114.554 -0.350 0.000 3.231 141 T HA 0.124 4.474 4.350 -0.001 0.000 0.292 141 T C -0.509 173.901 174.700 -0.484 0.000 1.001 141 T CA -0.488 61.188 62.100 -0.707 0.000 0.920 141 T CB -0.069 68.399 68.868 -0.666 0.000 1.140 141 T HN 0.352 nan 8.240 nan 0.000 0.525 142 S N 1.612 117.162 115.700 -0.250 0.000 2.383 142 S HA 0.609 5.078 4.470 -0.001 0.000 0.196 142 S C -2.980 171.574 174.600 -0.076 0.000 1.364 142 S CA -1.014 57.118 58.200 -0.114 0.000 1.212 142 S CB 1.344 64.502 63.200 -0.070 0.000 1.171 142 S HN 0.255 nan 8.310 nan 0.000 0.456 143 P HA 0.466 nan 4.420 nan 0.000 0.284 143 P C -0.799 176.461 177.300 -0.067 0.000 1.287 143 P CA -0.715 62.378 63.100 -0.011 0.000 0.824 143 P CB 0.605 32.334 31.700 0.050 0.000 1.180 144 Y N -1.105 119.204 120.300 0.014 0.000 2.357 144 Y HA 0.265 4.816 4.550 0.001 0.000 0.340 144 Y C 0.784 176.679 175.900 -0.008 0.000 1.260 144 Y CA 0.107 58.210 58.100 0.005 0.000 1.425 144 Y CB 0.554 39.019 38.460 0.008 0.000 1.326 144 Y HN -0.061 nan 8.280 nan 0.000 0.580 145 V N 4.378 124.377 119.914 0.141 0.000 2.448 145 V HA 0.227 4.346 4.120 -0.001 0.000 0.295 145 V C -0.459 175.671 176.094 0.060 0.000 1.025 145 V CA -0.981 61.364 62.300 0.074 0.000 0.859 145 V CB 1.426 33.264 31.823 0.025 0.000 0.988 145 V HN 0.486 nan 8.190 nan 0.000 0.431 146 L N 7.536 128.805 121.223 0.077 0.000 2.326 146 L HA 0.512 4.851 4.340 -0.001 0.000 0.278 146 L C -2.103 174.842 176.870 0.125 0.000 1.092 146 L CA -1.481 53.404 54.840 0.074 0.000 0.810 146 L CB 1.911 44.064 42.059 0.157 0.000 1.153 146 L HN 0.421 nan 8.230 nan 0.000 0.439 147 P HA 0.144 nan 4.420 nan 0.000 0.281 147 P C -0.522 176.965 177.300 0.310 0.000 1.249 147 P CA -0.485 62.704 63.100 0.148 0.000 0.810 147 P CB 1.292 33.075 31.700 0.138 0.000 1.008 148 V N 4.489 124.480 119.914 0.128 0.000 2.521 148 V HA 0.104 4.223 4.120 -0.001 0.000 0.286 148 V C -1.691 174.569 176.094 0.277 0.000 1.034 148 V CA -1.039 61.371 62.300 0.184 0.000 1.045 148 V CB 0.083 31.866 31.823 -0.068 0.000 0.974 148 V HN 0.587 nan 8.190 nan 0.000 0.480 149 P HA 0.271 nan 4.420 nan 0.000 0.287 149 P C -0.896 176.419 177.300 0.026 0.000 1.281 149 P CA -0.253 62.973 63.100 0.210 0.000 0.781 149 P CB 0.371 32.175 31.700 0.173 0.000 0.903 150 F N 3.537 123.468 119.950 -0.031 0.000 2.335 150 F HA 0.282 4.808 4.527 -0.001 0.000 0.365 150 F C 0.742 176.511 175.800 -0.052 0.000 1.122 150 F CA -0.582 57.380 58.000 -0.064 0.000 1.151 150 F CB 0.492 39.444 39.000 -0.079 0.000 1.282 150 F HN 0.016 nan 8.300 nan 0.000 0.513 151 L N 3.823 125.067 121.223 0.034 0.000 2.261 151 L HA 0.241 4.581 4.340 -0.001 0.000 0.289 151 L C 0.346 177.250 176.870 0.057 0.000 1.059 151 L CA -0.604 54.240 54.840 0.006 0.000 0.816 151 L CB 0.409 42.434 42.059 -0.057 0.000 1.191 151 L HN 0.445 nan 8.230 nan 0.000 0.431 152 N N 3.143 121.890 118.700 0.078 0.000 2.671 152 N HA 0.035 4.775 4.740 -0.001 0.000 0.274 152 N C 0.744 176.346 175.510 0.153 0.000 1.188 152 N CA -0.247 52.887 53.050 0.140 0.000 1.065 152 N CB 0.852 39.449 38.487 0.183 0.000 1.415 152 N HN 0.489 nan 8.380 nan 0.000 0.511 153 V N 0.953 120.973 119.914 0.177 0.000 3.406 153 V HA 0.293 4.412 4.120 -0.001 0.000 0.263 153 V C 0.658 176.888 176.094 0.227 0.000 1.172 153 V CA 0.393 62.846 62.300 0.255 0.000 1.140 153 V CB -0.559 31.427 31.823 0.273 0.000 0.784 153 V HN 0.408 nan 8.190 nan 0.000 0.467 154 L N 1.651 122.996 121.223 0.203 0.000 2.441 154 L HA 0.557 4.897 4.340 -0.001 0.000 0.270 154 L C -0.910 176.102 176.870 0.236 0.000 0.973 154 L CA -0.276 54.653 54.840 0.148 0.000 0.842 154 L CB 1.670 43.734 42.059 0.008 0.000 1.239 154 L HN 0.229 nan 8.230 nan 0.000 0.406 155 N N 2.974 121.782 118.700 0.181 0.000 2.430 155 N HA 0.710 5.449 4.740 -0.001 0.000 0.292 155 N C -0.309 175.302 175.510 0.167 0.000 1.051 155 N CA -0.424 52.751 53.050 0.208 0.000 0.917 155 N CB 1.994 40.599 38.487 0.196 0.000 1.164 155 N HN 0.680 nan 8.380 nan 0.000 0.484 156 G N -0.005 108.906 108.800 0.185 0.000 3.166 156 G HA2 0.674 4.633 3.960 -0.001 0.000 0.267 156 G HA3 0.674 4.633 3.960 -0.001 0.000 0.267 156 G C 0.294 175.251 174.900 0.095 0.000 1.256 156 G CA -0.112 45.069 45.100 0.134 0.000 0.859 156 G HN 0.753 nan 8.290 nan 0.000 0.590 157 G N -0.124 108.745 108.800 0.114 0.000 2.652 157 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.318 157 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.318 157 G C 1.554 176.529 174.900 0.126 0.000 1.295 157 G CA 1.309 46.525 45.100 0.194 0.000 0.999 157 G HN 1.512 nan 8.290 nan 0.000 0.548 158 S N -0.008 115.748 115.700 0.093 0.000 2.474 158 S HA 0.009 4.478 4.470 -0.001 0.000 0.235 158 S C 1.549 176.266 174.600 0.196 0.000 0.997 158 S CA 1.643 59.913 58.200 0.117 0.000 0.949 158 S CB -0.261 62.999 63.200 0.099 0.000 0.766 158 S HN 0.632 nan 8.310 nan 0.000 0.517 159 H N 0.116 119.235 119.070 0.082 0.000 2.553 159 H HA 0.520 5.076 4.556 -0.000 0.000 0.265 159 H C 0.498 175.859 175.328 0.055 0.000 0.964 159 H CA 0.026 56.111 56.048 0.060 0.000 1.156 159 H CB 0.398 30.197 29.762 0.062 0.000 1.411 159 H HN 0.315 nan 8.280 nan 0.000 0.558 160 A N 0.729 123.643 122.820 0.157 0.000 2.520 160 A HA 0.530 4.849 4.320 -0.001 0.000 0.298 160 A C 0.014 177.622 177.584 0.040 0.000 1.051 160 A CA -0.403 51.688 52.037 0.091 0.000 0.690 160 A CB 1.026 20.078 19.000 0.086 0.000 1.281 160 A HN 0.232 nan 8.150 nan 0.000 0.402 161 G N 0.218 109.032 108.800 0.023 0.000 2.361 161 G HA2 0.639 4.599 3.960 -0.001 0.000 0.260 161 G HA3 0.639 4.599 3.960 -0.001 0.000 0.260 161 G C 0.441 175.324 174.900 -0.029 0.000 1.261 161 G CA 0.704 45.800 45.100 -0.007 0.000 0.897 161 G HN 2.118 nan 8.290 nan 0.000 0.499 162 G N -0.036 108.729 108.800 -0.058 0.000 2.368 162 G HA2 0.514 4.474 3.960 -0.001 0.000 0.302 162 G HA3 0.514 4.474 3.960 -0.001 0.000 0.302 162 G C 0.435 175.268 174.900 -0.113 0.000 1.329 162 G CA 0.008 45.062 45.100 -0.078 0.000 0.935 162 G HN 1.358 nan 8.290 nan 0.000 0.590 163 A N -0.943 121.807 122.820 -0.116 0.000 2.132 163 A HA 0.522 4.842 4.320 -0.001 0.000 0.213 163 A C 1.298 178.800 177.584 -0.138 0.000 1.154 163 A CA 0.983 52.938 52.037 -0.136 0.000 0.753 163 A CB -0.209 18.729 19.000 -0.104 0.000 0.826 163 A HN 1.576 nan 8.150 nan 0.000 0.469 164 L N 0.586 121.748 121.223 -0.102 0.000 2.534 164 L HA 0.314 4.654 4.340 -0.001 0.000 0.271 164 L C 1.320 178.193 176.870 0.005 0.000 1.178 164 L CA 0.426 55.239 54.840 -0.045 0.000 0.907 164 L CB 0.412 42.456 42.059 -0.024 0.000 1.164 164 L HN 0.240 nan 8.230 nan 0.000 0.482 165 A N 6.054 128.887 122.820 0.022 0.000 1.855 165 A HA 0.114 4.433 4.320 -0.001 0.000 0.213 165 A C 0.977 178.702 177.584 0.234 0.000 1.195 165 A CA 0.402 52.519 52.037 0.133 0.000 0.610 165 A CB -0.523 18.387 19.000 -0.151 0.000 0.837 165 A HN 0.638 nan 8.150 nan 0.000 0.444 166 L N 0.524 121.836 121.223 0.148 0.000 2.490 166 L HA -0.018 4.321 4.340 -0.001 0.000 0.274 166 L C 1.628 178.567 176.870 0.114 0.000 1.201 166 L CA 0.045 54.958 54.840 0.121 0.000 0.869 166 L CB 0.531 42.566 42.059 -0.040 0.000 1.123 166 L HN 0.612 nan 8.230 nan 0.000 0.484 167 Q N 2.228 122.029 119.800 0.002 0.000 2.096 167 Q HA 0.012 4.351 4.340 -0.001 0.000 0.197 167 Q C -0.253 175.744 176.000 -0.005 0.000 0.964 167 Q CA 1.009 56.786 55.803 -0.044 0.000 0.838 167 Q CB 0.511 29.139 28.738 -0.182 0.000 0.906 167 Q HN 0.678 nan 8.270 nan 0.000 0.444 168 E N -0.531 119.600 120.200 -0.114 0.000 2.272 168 E HA 0.351 4.701 4.350 -0.001 0.000 0.269 168 E C -1.681 174.761 176.600 -0.264 0.000 0.877 168 E CA -0.461 55.924 56.400 -0.024 0.000 0.755 168 E CB 1.749 31.467 29.700 0.030 0.000 1.192 168 E HN 0.052 nan 8.360 nan 0.000 0.422 169 F N 2.556 122.531 119.950 0.041 0.000 2.445 169 F HA 0.432 4.958 4.527 -0.001 0.000 0.348 169 F C -0.091 175.738 175.800 0.048 0.000 1.125 169 F CA -0.615 57.398 58.000 0.021 0.000 0.983 169 F CB 1.063 40.059 39.000 -0.007 0.000 1.198 169 F HN 0.180 nan 8.300 nan 0.000 0.436 170 M N 5.097 124.793 119.600 0.161 0.000 2.508 170 M HA 0.606 5.086 4.480 -0.001 0.000 0.327 170 M C -0.444 175.907 176.300 0.086 0.000 1.160 170 M CA -0.912 54.474 55.300 0.143 0.000 0.980 170 M CB 2.379 35.097 32.600 0.196 0.000 1.693 170 M HN 0.474 nan 8.290 nan 0.000 0.452 171 I N -0.144 120.440 120.570 0.025 0.000 2.460 171 I HA 0.899 5.069 4.170 -0.001 0.000 0.298 171 I C -0.648 175.328 176.117 -0.235 0.000 0.989 171 I CA -0.793 60.468 61.300 -0.065 0.000 1.173 171 I CB 1.740 39.723 38.000 -0.028 0.000 1.338 171 I HN 0.709 nan 8.210 nan 0.000 0.456 172 A N 5.919 128.511 122.820 -0.380 0.000 2.409 172 A HA 0.695 5.015 4.320 -0.001 0.000 0.300 172 A C -2.634 174.725 177.584 -0.374 0.000 1.273 172 A CA -1.504 50.125 52.037 -0.681 0.000 0.774 172 A CB 0.598 18.762 19.000 -1.392 0.000 1.144 172 A HN 0.601 nan 8.150 nan 0.000 0.472 173 P HA 0.093 nan 4.420 nan 0.000 0.230 173 P C 1.208 178.517 177.300 0.014 0.000 1.791 173 P CA 0.215 63.241 63.100 -0.123 0.000 1.020 173 P CB -0.174 31.431 31.700 -0.159 0.000 1.977 174 T N -2.850 111.689 114.554 -0.025 0.000 2.962 174 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 174 T C 1.904 176.704 174.700 0.167 0.000 1.088 174 T CA 1.226 63.372 62.100 0.078 0.000 1.127 174 T CB -0.753 68.154 68.868 0.065 0.000 0.883 174 T HN 0.247 nan 8.240 nan 0.000 0.493 175 G N 0.824 109.685 108.800 0.102 0.000 2.920 175 G HA2 0.491 4.450 3.960 -0.001 0.000 0.208 175 G HA3 0.491 4.450 3.960 -0.001 0.000 0.208 175 G C 0.597 175.547 174.900 0.083 0.000 1.159 175 G CA 0.053 45.207 45.100 0.090 0.000 0.784 175 G HN 0.838 nan 8.290 nan 0.000 0.535 176 A N -0.579 122.294 122.820 0.088 0.000 2.346 176 A HA 0.612 4.931 4.320 -0.001 0.000 0.252 176 A C 1.494 179.103 177.584 0.042 0.000 1.089 176 A CA 0.621 52.628 52.037 -0.050 0.000 0.797 176 A CB 0.590 19.410 19.000 -0.299 0.000 1.047 176 A HN 0.450 nan 8.150 nan 0.000 0.494 177 K N -0.180 120.181 120.400 -0.064 0.000 2.352 177 K HA 0.365 4.685 4.320 -0.001 0.000 0.194 177 K C 0.770 177.341 176.600 -0.049 0.000 1.038 177 K CA 1.530 57.835 56.287 0.030 0.000 1.023 177 K CB -0.432 32.078 32.500 0.017 0.000 0.840 177 K HN 1.416 nan 8.250 nan 0.000 0.519 178 T N -4.836 109.510 114.554 -0.347 0.000 2.883 178 T HA 0.530 4.880 4.350 -0.001 0.000 0.296 178 T C 0.488 174.682 174.700 -0.845 0.000 1.117 178 T CA -0.396 61.485 62.100 -0.366 0.000 1.006 178 T CB 1.148 69.924 68.868 -0.153 0.000 1.191 178 T HN 0.112 nan 8.240 nan 0.000 0.508 179 F N 1.674 121.254 119.950 -0.615 0.000 2.134 179 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 179 F C 2.543 178.144 175.800 -0.332 0.000 1.097 179 F CA 1.910 59.624 58.000 -0.477 0.000 1.264 179 F CB -0.799 38.163 39.000 -0.064 0.000 1.001 179 F HN 0.796 nan 8.300 nan 0.000 0.479 180 A N -0.006 122.703 122.820 -0.185 0.000 1.908 180 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 180 A C 2.279 179.680 177.584 -0.305 0.000 1.181 180 A CA 1.924 53.842 52.037 -0.198 0.000 0.627 180 A CB -1.098 17.864 19.000 -0.063 0.000 0.818 180 A HN 0.582 nan 8.150 nan 0.000 0.445 181 E N -0.160 119.849 120.200 -0.318 0.000 2.077 181 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 181 E C 2.195 178.560 176.600 -0.391 0.000 0.989 181 E CA 1.063 57.281 56.400 -0.304 0.000 0.800 181 E CB -0.270 29.271 29.700 -0.265 0.000 0.746 181 E HN 0.529 nan 8.360 nan 0.000 0.452 182 A N 1.129 123.614 122.820 -0.557 0.000 1.883 182 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 182 A C 2.134 179.431 177.584 -0.477 0.000 1.186 182 A CA 1.372 53.099 52.037 -0.515 0.000 0.624 182 A CB -0.676 17.971 19.000 -0.588 0.000 0.822 182 A HN 0.371 nan 8.150 nan 0.000 0.444 183 L N -0.239 120.611 121.223 -0.622 0.000 2.056 183 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 183 L C 2.466 179.166 176.870 -0.283 0.000 1.078 183 L CA 2.258 56.806 54.840 -0.486 0.000 0.749 183 L CB -0.715 41.002 42.059 -0.569 0.000 0.901 183 L HN 0.518 nan 8.230 nan 0.000 0.433 184 R N 0.165 120.516 120.500 -0.248 0.000 2.070 184 R HA -0.177 4.163 4.340 -0.001 0.000 0.233 184 R C 2.414 178.633 176.300 -0.135 0.000 1.137 184 R CA 2.323 58.336 56.100 -0.145 0.000 0.945 184 R CB -0.559 29.669 30.300 -0.119 0.000 0.845 184 R HN 0.602 nan 8.270 nan 0.000 0.430 185 I N -1.897 118.530 120.570 -0.240 0.000 2.394 185 I HA 0.030 4.199 4.170 -0.001 0.000 0.251 185 I C 2.116 178.102 176.117 -0.218 0.000 1.136 185 I CA 1.723 62.806 61.300 -0.363 0.000 1.425 185 I CB -0.885 36.631 38.000 -0.807 0.000 1.079 185 I HN 0.198 nan 8.210 nan 0.000 0.425 186 G N 1.718 110.395 108.800 -0.205 0.000 2.446 186 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 186 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 186 G C 1.824 176.675 174.900 -0.082 0.000 1.168 186 G CA 1.381 46.399 45.100 -0.136 0.000 0.771 186 G HN 0.604 nan 8.290 nan 0.000 0.551 187 S N 0.567 116.204 115.700 -0.105 0.000 2.382 187 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 187 S C 2.003 176.570 174.600 -0.056 0.000 1.027 187 S CA 1.728 59.854 58.200 -0.122 0.000 0.991 187 S CB -0.341 62.818 63.200 -0.068 0.000 0.823 187 S HN 0.574 nan 8.310 nan 0.000 0.469 188 E N 0.768 121.011 120.200 0.071 0.000 2.072 188 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 188 E C 2.170 178.856 176.600 0.144 0.000 0.985 188 E CA 1.264 57.768 56.400 0.173 0.000 0.801 188 E CB -0.337 29.504 29.700 0.235 0.000 0.750 188 E HN 0.424 nan 8.360 nan 0.000 0.452 189 V N 0.780 120.772 119.914 0.130 0.000 2.295 189 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 189 V C 2.052 178.186 176.094 0.066 0.000 1.049 189 V CA 1.914 64.278 62.300 0.106 0.000 1.024 189 V CB -0.615 31.266 31.823 0.097 0.000 0.648 189 V HN 0.317 nan 8.190 nan 0.000 0.447 190 Y N 1.148 121.390 120.300 -0.097 0.000 2.114 190 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 190 Y C 2.564 178.400 175.900 -0.108 0.000 1.165 190 Y CA 2.325 60.337 58.100 -0.146 0.000 1.148 190 Y CB -0.567 37.733 38.460 -0.266 0.000 0.972 190 Y HN 0.437 nan 8.280 nan 0.000 0.504 191 H N -0.906 118.182 119.070 0.030 0.000 2.389 191 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 191 H C 2.110 177.382 175.328 -0.092 0.000 1.081 191 H CA 1.141 57.153 56.048 -0.061 0.000 1.345 191 H CB -0.116 29.672 29.762 0.043 0.000 1.393 191 H HN 0.378 nan 8.280 nan 0.000 0.520 192 N N 0.658 119.395 118.700 0.063 0.000 2.166 192 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 192 N C 1.955 177.444 175.510 -0.036 0.000 1.019 192 N CA 0.805 53.863 53.050 0.012 0.000 0.856 192 N CB -0.168 38.331 38.487 0.020 0.000 0.993 192 N HN 0.213 nan 8.380 nan 0.000 0.426 193 L N 2.335 123.512 121.223 -0.076 0.000 2.017 193 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 193 L C 2.131 178.912 176.870 -0.147 0.000 1.073 193 L CA 1.719 56.496 54.840 -0.106 0.000 0.745 193 L CB -0.416 41.570 42.059 -0.122 0.000 0.894 193 L HN -0.057 nan 8.230 nan 0.000 0.432 194 K N -0.570 119.678 120.400 -0.254 0.000 2.032 194 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 194 K C 2.127 178.675 176.600 -0.087 0.000 1.048 194 K CA 1.787 57.949 56.287 -0.208 0.000 0.927 194 K CB -0.550 31.803 32.500 -0.244 0.000 0.712 194 K HN 0.403 nan 8.250 nan 0.000 0.441 195 S N 1.616 117.281 115.700 -0.059 0.000 2.368 195 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 195 S C 1.902 176.484 174.600 -0.028 0.000 1.030 195 S CA 0.952 59.133 58.200 -0.032 0.000 0.999 195 S CB -0.268 62.919 63.200 -0.022 0.000 0.844 195 S HN 0.186 nan 8.310 nan 0.000 0.459 196 L N 1.915 123.120 121.223 -0.030 0.000 2.093 196 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 196 L C 2.196 179.061 176.870 -0.007 0.000 1.085 196 L CA 1.837 56.662 54.840 -0.024 0.000 0.755 196 L CB -1.386 40.661 42.059 -0.020 0.000 0.904 196 L HN 0.200 nan 8.230 nan 0.000 0.435 197 T N -0.386 114.177 114.554 0.016 0.000 2.746 197 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 197 T C 1.872 176.626 174.700 0.089 0.000 1.039 197 T CA 1.726 63.883 62.100 0.094 0.000 1.142 197 T CB -0.146 68.751 68.868 0.049 0.000 0.866 197 T HN 0.350 nan 8.240 nan 0.000 0.444 198 K N 0.935 121.352 120.400 0.028 0.000 2.057 198 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 198 K C 2.383 178.981 176.600 -0.003 0.000 1.049 198 K CA 1.184 57.482 56.287 0.018 0.000 0.931 198 K CB -0.121 32.380 32.500 0.001 0.000 0.714 198 K HN 0.265 nan 8.250 nan 0.000 0.440 199 K N 1.245 121.629 120.400 -0.026 0.000 2.026 199 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 199 K C 2.256 178.791 176.600 -0.107 0.000 1.048 199 K CA 1.441 57.695 56.287 -0.055 0.000 0.929 199 K CB 0.018 32.485 32.500 -0.055 0.000 0.713 199 K HN -0.035 nan 8.250 nan 0.000 0.439 200 R N -1.338 119.060 120.500 -0.169 0.000 2.127 200 R HA -0.047 4.293 4.340 -0.001 0.000 0.217 200 R C 0.859 176.809 176.300 -0.583 0.000 1.074 200 R CA 1.162 57.012 56.100 -0.417 0.000 0.991 200 R CB 0.192 30.148 30.300 -0.573 0.000 0.895 200 R HN 0.260 nan 8.270 nan 0.000 0.450 201 Y N -1.086 119.195 120.300 -0.032 0.000 2.527 201 Y HA 0.404 4.953 4.550 -0.001 0.000 0.247 201 Y C 0.379 176.263 175.900 -0.025 0.000 1.138 201 Y CA 0.252 58.333 58.100 -0.031 0.000 1.228 201 Y CB 1.633 40.070 38.460 -0.038 0.000 1.252 201 Y HN 0.249 nan 8.280 nan 0.000 0.531 202 G N 0.319 109.162 108.800 0.072 0.000 2.663 202 G HA2 0.071 4.031 3.960 -0.001 0.000 0.686 202 G HA3 0.071 4.031 3.960 -0.001 0.000 0.686 202 G C 0.741 175.666 174.900 0.042 0.000 1.246 202 G CA -0.441 44.685 45.100 0.043 0.000 0.795 202 G HN 0.425 nan 8.290 nan 0.000 0.627 203 A N 0.381 123.215 122.820 0.023 0.000 1.948 203 A HA 0.082 4.401 4.320 -0.001 0.000 0.220 203 A C 2.770 180.367 177.584 0.021 0.000 1.177 203 A CA 3.032 55.080 52.037 0.018 0.000 0.636 203 A CB -0.606 18.400 19.000 0.011 0.000 0.815 203 A HN 1.628 nan 8.150 nan 0.000 0.449 204 S N -0.540 115.175 115.700 0.024 0.000 2.419 204 S HA 0.013 4.483 4.470 -0.001 0.000 0.233 204 S C 2.150 176.763 174.600 0.021 0.000 1.016 204 S CA 0.947 59.159 58.200 0.021 0.000 0.974 204 S CB -0.334 62.877 63.200 0.018 0.000 0.786 204 S HN 0.805 nan 8.310 nan 0.000 0.492 205 A N 1.029 123.868 122.820 0.031 0.000 2.067 205 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 205 A C 2.117 179.709 177.584 0.012 0.000 1.158 205 A CA 1.367 53.416 52.037 0.021 0.000 0.661 205 A CB -0.849 18.191 19.000 0.067 0.000 0.801 205 A HN 0.509 nan 8.150 nan 0.000 0.452 206 G N -0.362 108.448 108.800 0.017 0.000 2.744 206 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.211 206 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.211 206 G C 0.521 175.431 174.900 0.016 0.000 1.143 206 G CA -0.254 44.847 45.100 0.003 0.000 0.788 206 G HN 0.454 nan 8.290 nan 0.000 0.534 207 N N 0.176 118.892 118.700 0.026 0.000 2.399 207 N HA 0.319 5.058 4.740 -0.001 0.000 0.250 207 N C 0.201 175.744 175.510 0.054 0.000 1.272 207 N CA -0.101 52.973 53.050 0.041 0.000 0.928 207 N CB 1.853 40.360 38.487 0.033 0.000 1.158 207 N HN 0.093 nan 8.380 nan 0.000 0.463 208 V N -2.457 117.500 119.914 0.072 0.000 2.769 208 V HA 0.868 4.987 4.120 -0.001 0.000 0.312 208 V C 0.782 176.924 176.094 0.081 0.000 1.058 208 V CA -0.822 61.535 62.300 0.095 0.000 0.952 208 V CB 1.120 33.023 31.823 0.133 0.000 1.019 208 V HN 0.610 nan 8.190 nan 0.000 0.445 209 G N 1.145 110.002 108.800 0.094 0.000 2.543 209 G HA2 0.319 4.279 3.960 -0.001 0.000 0.290 209 G HA3 0.319 4.279 3.960 -0.001 0.000 0.290 209 G C 0.180 175.126 174.900 0.075 0.000 1.310 209 G CA -0.014 45.142 45.100 0.094 0.000 1.025 209 G HN 0.778 nan 8.290 nan 0.000 0.502 210 D N -0.381 120.054 120.400 0.057 0.000 2.182 210 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 210 D C 1.832 178.116 176.300 -0.027 0.000 0.986 210 D CA 1.192 55.186 54.000 -0.011 0.000 0.847 210 D CB 0.219 40.963 40.800 -0.093 0.000 0.942 210 D HN 0.620 nan 8.370 nan 0.000 0.467 211 E N -1.096 119.106 120.200 0.002 0.000 2.465 211 E HA 0.310 4.660 4.350 -0.001 0.000 0.195 211 E C 0.980 177.629 176.600 0.083 0.000 1.028 211 E CA 0.178 56.610 56.400 0.053 0.000 0.899 211 E CB 0.832 30.596 29.700 0.107 0.000 1.032 211 E HN 0.238 nan 8.360 nan 0.000 0.468 212 G N 1.138 109.986 108.800 0.080 0.000 2.175 212 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 212 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 212 G C 0.531 175.526 174.900 0.158 0.000 0.982 212 G CA -0.266 44.881 45.100 0.078 0.000 0.641 212 G HN 0.457 nan 8.290 nan 0.000 0.527 213 G N -0.271 108.639 108.800 0.183 0.000 2.476 213 G HA2 0.671 4.630 3.960 -0.001 0.000 0.269 213 G HA3 0.671 4.630 3.960 -0.001 0.000 0.269 213 G C 0.717 175.740 174.900 0.205 0.000 1.195 213 G CA 0.299 45.555 45.100 0.260 0.000 0.843 213 G HN 1.608 nan 8.290 nan 0.000 0.545 214 V N -0.862 119.150 119.914 0.163 0.000 2.872 214 V HA 0.529 4.649 4.120 -0.001 0.000 0.307 214 V C 0.716 176.831 176.094 0.035 0.000 1.072 214 V CA -0.012 62.322 62.300 0.058 0.000 1.148 214 V CB 1.062 32.871 31.823 -0.023 0.000 0.954 214 V HN 1.273 nan 8.190 nan 0.000 0.490 215 A N 5.179 128.006 122.820 0.011 0.000 3.204 215 A HA 0.657 4.976 4.320 -0.001 0.000 0.327 215 A C -2.021 175.523 177.584 -0.067 0.000 0.998 215 A CA -1.392 50.638 52.037 -0.011 0.000 0.891 215 A CB -0.183 18.830 19.000 0.021 0.000 1.061 215 A HN 0.845 nan 8.150 nan 0.000 0.478 216 P HA 0.090 nan 4.420 nan 0.000 0.275 216 P C -0.447 176.689 177.300 -0.272 0.000 1.228 216 P CA -0.308 62.645 63.100 -0.245 0.000 0.786 216 P CB 0.723 32.148 31.700 -0.459 0.000 0.927 217 N N 2.616 121.174 118.700 -0.237 0.000 2.895 217 N HA 0.138 4.877 4.740 -0.001 0.000 0.277 217 N C -0.202 175.161 175.510 -0.245 0.000 1.185 217 N CA -0.214 52.727 53.050 -0.181 0.000 1.106 217 N CB -1.107 37.324 38.487 -0.093 0.000 1.422 217 N HN 0.327 nan 8.380 nan 0.000 0.521 218 I N -2.572 117.826 120.570 -0.285 0.000 2.797 218 I HA 0.576 4.745 4.170 -0.001 0.000 0.307 218 I C 0.763 176.786 176.117 -0.157 0.000 1.033 218 I CA -0.965 60.172 61.300 -0.270 0.000 1.071 218 I CB 1.686 39.442 38.000 -0.407 0.000 1.255 218 I HN 0.095 nan 8.210 nan 0.000 0.445 219 Q N 2.410 122.148 119.800 -0.105 0.000 2.378 219 Q HA 0.226 4.565 4.340 -0.001 0.000 0.229 219 Q C 0.906 176.873 176.000 -0.056 0.000 0.882 219 Q CA 0.931 56.691 55.803 -0.071 0.000 0.936 219 Q CB 0.221 28.933 28.738 -0.044 0.000 1.092 219 Q HN 0.870 nan 8.270 nan 0.000 0.535 220 T N -5.183 109.338 114.554 -0.055 0.000 2.908 220 T HA 0.725 5.074 4.350 -0.001 0.000 0.290 220 T C 1.213 175.893 174.700 -0.034 0.000 1.034 220 T CA -0.035 62.048 62.100 -0.028 0.000 1.010 220 T CB 1.624 70.489 68.868 -0.005 0.000 1.068 220 T HN 0.388 nan 8.240 nan 0.000 0.481 221 A N 1.211 124.055 122.820 0.039 0.000 1.933 221 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 221 A C 2.041 179.606 177.584 -0.032 0.000 1.175 221 A CA 1.794 53.900 52.037 0.115 0.000 0.628 221 A CB -1.047 18.078 19.000 0.209 0.000 0.814 221 A HN 0.947 nan 8.150 nan 0.000 0.444 222 E N 0.229 120.428 120.200 -0.002 0.000 2.085 222 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 222 E C 2.070 178.658 176.600 -0.021 0.000 0.994 222 E CA 1.656 58.068 56.400 0.021 0.000 0.801 222 E CB -0.212 29.560 29.700 0.120 0.000 0.743 222 E HN 0.917 nan 8.360 nan 0.000 0.453 223 E N 0.377 120.556 120.200 -0.035 0.000 2.152 223 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 223 E C 2.113 178.643 176.600 -0.117 0.000 0.983 223 E CA 0.938 57.328 56.400 -0.016 0.000 0.818 223 E CB -0.189 29.538 29.700 0.045 0.000 0.758 223 E HN 0.205 nan 8.360 nan 0.000 0.467 224 A N 2.069 124.708 122.820 -0.301 0.000 1.877 224 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 224 A C 2.319 179.635 177.584 -0.446 0.000 1.186 224 A CA 1.223 52.931 52.037 -0.548 0.000 0.620 224 A CB -0.728 17.541 19.000 -1.218 0.000 0.822 224 A HN 0.241 nan 8.150 nan 0.000 0.443 225 L N -0.641 120.332 121.223 -0.416 0.000 2.141 225 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 225 L C 1.994 178.744 176.870 -0.199 0.000 1.094 225 L CA 1.138 55.719 54.840 -0.431 0.000 0.763 225 L CB -0.536 40.905 42.059 -1.031 0.000 0.908 225 L HN 0.277 nan 8.230 nan 0.000 0.437 226 D N 0.129 120.500 120.400 -0.048 0.000 2.117 226 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 226 D C 2.373 178.709 176.300 0.059 0.000 0.987 226 D CA 1.081 55.154 54.000 0.122 0.000 0.829 226 D CB -0.118 40.757 40.800 0.123 0.000 0.961 226 D HN 0.221 nan 8.370 nan 0.000 0.460 227 L N 0.330 121.558 121.223 0.009 0.000 2.012 227 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 227 L C 2.442 179.314 176.870 0.004 0.000 1.073 227 L CA 0.901 55.749 54.840 0.013 0.000 0.748 227 L CB -0.246 41.813 42.059 -0.001 0.000 0.891 227 L HN 0.053 nan 8.230 nan 0.000 0.431 228 I N -1.297 119.262 120.570 -0.017 0.000 2.179 228 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 228 I C 2.408 178.555 176.117 0.050 0.000 1.088 228 I CA 0.972 62.280 61.300 0.014 0.000 1.357 228 I CB -0.251 37.759 38.000 0.017 0.000 1.051 228 I HN 0.007 nan 8.210 nan 0.000 0.409 229 V N 0.803 120.766 119.914 0.083 0.000 2.407 229 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 229 V C 2.014 178.151 176.094 0.071 0.000 1.055 229 V CA 1.941 64.308 62.300 0.112 0.000 1.049 229 V CB -0.674 31.267 31.823 0.197 0.000 0.662 229 V HN 0.406 nan 8.190 nan 0.000 0.455 230 D N 0.458 120.891 120.400 0.056 0.000 2.144 230 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 230 D C 2.216 178.527 176.300 0.019 0.000 0.984 230 D CA 1.607 55.626 54.000 0.031 0.000 0.834 230 D CB -0.304 40.510 40.800 0.023 0.000 0.955 230 D HN 0.453 nan 8.370 nan 0.000 0.465 231 A N 0.550 123.383 122.820 0.021 0.000 1.930 231 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 231 A C 2.349 179.950 177.584 0.028 0.000 1.175 231 A CA 0.703 52.749 52.037 0.016 0.000 0.627 231 A CB -0.617 18.390 19.000 0.011 0.000 0.815 231 A HN 0.177 nan 8.150 nan 0.000 0.443 232 I N 0.408 121.004 120.570 0.044 0.000 2.226 232 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 232 I C 2.558 178.692 176.117 0.028 0.000 1.100 232 I CA 1.958 63.294 61.300 0.061 0.000 1.374 232 I CB -0.236 37.807 38.000 0.072 0.000 1.057 232 I HN 0.506 nan 8.210 nan 0.000 0.413 233 K N 1.633 122.043 120.400 0.017 0.000 2.103 233 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 233 K C 2.175 178.754 176.600 -0.035 0.000 1.052 233 K CA 1.250 57.532 56.287 -0.007 0.000 0.945 233 K CB -0.436 32.066 32.500 0.003 0.000 0.722 233 K HN 0.184 nan 8.250 nan 0.000 0.443 234 A N 1.884 124.688 122.820 -0.026 0.000 1.908 234 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 234 A C 2.471 180.015 177.584 -0.067 0.000 1.181 234 A CA 1.821 53.836 52.037 -0.036 0.000 0.627 234 A CB -0.848 18.140 19.000 -0.020 0.000 0.818 234 A HN 0.507 nan 8.150 nan 0.000 0.445 235 A N -1.845 120.927 122.820 -0.079 0.000 2.119 235 A HA 0.374 4.694 4.320 -0.001 0.000 0.217 235 A C 1.867 179.178 177.584 -0.456 0.000 1.153 235 A CA 1.341 53.276 52.037 -0.169 0.000 0.692 235 A CB -0.994 17.996 19.000 -0.018 0.000 0.799 235 A HN 2.000 nan 8.150 nan 0.000 0.458 236 G N -1.310 107.306 108.800 -0.307 0.000 2.182 236 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.248 236 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.248 236 G C 0.175 174.876 174.900 -0.331 0.000 1.042 236 G CA 0.438 45.362 45.100 -0.293 0.000 0.775 236 G HN 0.668 nan 8.290 nan 0.000 0.501 237 H N -0.151 118.920 119.070 0.002 0.000 2.512 237 H HA 0.352 4.908 4.556 -0.001 0.000 0.276 237 H C 1.165 176.496 175.328 0.004 0.000 1.126 237 H CA 0.149 56.196 56.048 -0.001 0.000 1.060 237 H CB -0.348 29.408 29.762 -0.009 0.000 1.646 237 H HN 0.771 nan 8.280 nan 0.000 0.571 238 D N 0.055 120.505 120.400 0.083 0.000 2.488 238 D HA 0.322 4.961 4.640 -0.001 0.000 0.238 238 D C 1.542 177.879 176.300 0.062 0.000 1.138 238 D CA 0.777 54.815 54.000 0.063 0.000 0.873 238 D CB 0.075 40.898 40.800 0.037 0.000 1.183 238 D HN 0.397 nan 8.370 nan 0.000 0.458 239 G N -0.158 108.676 108.800 0.056 0.000 2.253 239 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.251 239 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.251 239 G C 1.336 176.266 174.900 0.050 0.000 0.998 239 G CA 1.360 46.490 45.100 0.050 0.000 0.621 239 G HN 1.649 nan 8.290 nan 0.000 0.524 240 K N -0.257 120.175 120.400 0.054 0.000 2.354 240 K HA 0.742 5.062 4.320 -0.001 0.000 0.194 240 K C 0.719 177.321 176.600 0.003 0.000 1.038 240 K CA 1.176 57.482 56.287 0.032 0.000 1.052 240 K CB 0.390 32.903 32.500 0.022 0.000 0.861 240 K HN 0.579 nan 8.250 nan 0.000 0.535 241 I N 2.169 122.747 120.570 0.012 0.000 2.406 241 I HA 0.454 4.624 4.170 -0.001 0.000 0.290 241 I C -0.635 175.474 176.117 -0.013 0.000 0.999 241 I CA -1.243 60.044 61.300 -0.021 0.000 1.124 241 I CB 1.536 39.538 38.000 0.003 0.000 1.289 241 I HN 0.023 nan 8.210 nan 0.000 0.441 242 K N 5.813 126.173 120.400 -0.066 0.000 2.303 242 K HA 0.721 5.041 4.320 -0.001 0.000 0.233 242 K C -0.540 176.026 176.600 -0.058 0.000 1.046 242 K CA -0.853 55.410 56.287 -0.041 0.000 0.895 242 K CB 2.352 34.823 32.500 -0.048 0.000 1.220 242 K HN 0.436 nan 8.250 nan 0.000 0.470 243 I N -0.023 120.552 120.570 0.008 0.000 2.569 243 I HA 0.429 4.599 4.170 -0.001 0.000 0.296 243 I C 0.184 176.352 176.117 0.084 0.000 1.028 243 I CA -0.822 60.503 61.300 0.043 0.000 1.082 243 I CB 2.327 40.379 38.000 0.087 0.000 1.264 243 I HN 0.577 nan 8.210 nan 0.000 0.429 244 G N 5.685 114.560 108.800 0.125 0.000 2.481 244 G HA2 0.798 4.757 3.960 -0.001 0.000 0.315 244 G HA3 0.798 4.757 3.960 -0.001 0.000 0.315 244 G C -1.267 173.635 174.900 0.004 0.000 1.231 244 G CA -0.548 44.643 45.100 0.151 0.000 0.968 244 G HN 0.398 nan 8.290 nan 0.000 0.482 245 L N 0.848 122.002 121.223 -0.115 0.000 2.362 245 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 245 L C -1.195 175.520 176.870 -0.259 0.000 1.002 245 L CA -1.006 53.662 54.840 -0.286 0.000 0.818 245 L CB 2.534 44.364 42.059 -0.383 0.000 1.298 245 L HN 0.417 nan 8.230 nan 0.000 0.420 246 D N 0.623 120.858 120.400 -0.276 0.000 2.461 246 D HA 0.256 4.896 4.640 -0.001 0.000 0.240 246 D C 0.435 176.583 176.300 -0.253 0.000 1.094 246 D CA -0.475 53.393 54.000 -0.220 0.000 0.868 246 D CB 1.520 42.252 40.800 -0.114 0.000 1.062 246 D HN 0.496 nan 8.370 nan 0.000 0.530 247 C N 3.117 122.250 119.300 -0.279 0.000 2.435 247 C HA 0.249 4.709 4.460 -0.001 0.000 0.279 247 C C 1.649 176.578 174.990 -0.103 0.000 1.321 247 C CA 0.471 59.380 59.018 -0.182 0.000 1.752 247 C CB -1.338 26.248 27.740 -0.256 0.000 1.959 247 C HN 0.899 nan 8.230 nan 0.000 0.500 248 A N 1.318 124.023 122.820 -0.191 0.000 2.560 248 A HA -0.214 4.106 4.320 -0.001 0.000 0.299 248 A C 1.566 178.909 177.584 -0.403 0.000 1.484 248 A CA 0.923 52.835 52.037 -0.208 0.000 0.749 248 A CB -1.775 17.135 19.000 -0.150 0.000 1.072 248 A HN 1.070 nan 8.150 nan 0.000 0.426 249 S N -0.966 114.396 115.700 -0.563 0.000 2.481 249 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 249 S C 1.690 175.765 174.600 -0.874 0.000 0.996 249 S CA 1.282 58.791 58.200 -1.151 0.000 0.942 249 S CB -0.293 62.456 63.200 -0.752 0.000 0.768 249 S HN 0.987 nan 8.310 nan 0.000 0.520 250 S N 2.028 117.451 115.700 -0.461 0.000 2.419 250 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 250 S C 1.744 176.137 174.600 -0.345 0.000 1.016 250 S CA 1.101 59.124 58.200 -0.296 0.000 0.974 250 S CB -0.329 62.764 63.200 -0.178 0.000 0.786 250 S HN 0.561 nan 8.310 nan 0.000 0.492 251 E N 0.962 120.877 120.200 -0.474 0.000 2.338 251 E HA -0.076 4.274 4.350 -0.001 0.000 0.197 251 E C 0.866 177.043 176.600 -0.706 0.000 1.007 251 E CA 0.693 56.812 56.400 -0.468 0.000 0.849 251 E CB -0.182 29.291 29.700 -0.378 0.000 0.774 251 E HN 0.860 nan 8.360 nan 0.000 0.506 252 F N -2.322 117.244 119.950 -0.640 0.000 2.791 252 F HA 0.367 4.893 4.527 -0.001 0.000 0.316 252 F C -0.076 175.509 175.800 -0.358 0.000 1.134 252 F CA -1.295 56.318 58.000 -0.644 0.000 1.222 252 F CB -0.343 38.205 39.000 -0.753 0.000 1.034 252 F HN -0.276 nan 8.300 nan 0.000 0.516 253 F N 3.260 122.912 119.950 -0.498 0.000 2.391 253 F HA 0.693 5.220 4.527 -0.001 0.000 0.359 253 F C -0.530 175.019 175.800 -0.417 0.000 1.122 253 F CA -0.759 56.889 58.000 -0.587 0.000 1.120 253 F CB 0.651 39.295 39.000 -0.593 0.000 1.142 253 F HN -0.038 nan 8.300 nan 0.000 0.483 254 K N 4.307 124.158 120.400 -0.915 0.000 2.535 254 K HA 0.258 4.578 4.320 -0.001 0.000 0.251 254 K C -0.838 175.436 176.600 -0.542 0.000 0.942 254 K CA -0.803 55.107 56.287 -0.629 0.000 0.798 254 K CB 1.623 33.851 32.500 -0.453 0.000 1.267 254 K HN 0.510 nan 8.250 nan 0.000 0.434 255 D N 2.083 122.254 120.400 -0.381 0.000 2.708 255 D HA -0.185 4.455 4.640 -0.001 0.000 0.236 255 D C 0.693 176.837 176.300 -0.259 0.000 1.146 255 D CA 2.187 56.074 54.000 -0.189 0.000 0.662 255 D CB -0.958 39.868 40.800 0.044 0.000 1.059 255 D HN 0.960 nan 8.370 nan 0.000 0.428 256 G N -0.762 107.689 108.800 -0.581 0.000 2.184 256 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 256 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 256 G C 0.483 175.252 174.900 -0.218 0.000 0.975 256 G CA 1.034 45.938 45.100 -0.327 0.000 0.642 256 G HN 0.646 nan 8.290 nan 0.000 0.536 257 K N -1.465 118.670 120.400 -0.442 0.000 2.409 257 K HA 0.681 5.000 4.320 -0.001 0.000 0.252 257 K C -1.310 175.090 176.600 -0.334 0.000 1.036 257 K CA -1.003 55.218 56.287 -0.110 0.000 0.871 257 K CB 1.488 34.096 32.500 0.180 0.000 1.374 257 K HN 0.059 nan 8.250 nan 0.000 0.459 258 Y N 0.426 120.792 120.300 0.111 0.000 2.328 258 Y HA 0.158 4.707 4.550 -0.001 0.000 0.336 258 Y C -0.544 175.327 175.900 -0.049 0.000 0.960 258 Y CA -0.832 57.349 58.100 0.134 0.000 1.134 258 Y CB 1.467 40.102 38.460 0.291 0.000 1.166 258 Y HN 0.444 nan 8.280 nan 0.000 0.464 259 D N 4.272 124.582 120.400 -0.149 0.000 2.456 259 D HA 0.190 4.830 4.640 -0.001 0.000 0.219 259 D C 0.367 176.541 176.300 -0.210 0.000 1.126 259 D CA -0.014 53.741 54.000 -0.408 0.000 0.890 259 D CB 0.723 40.976 40.800 -0.911 0.000 1.025 259 D HN 0.654 nan 8.370 nan 0.000 0.511 260 L N 2.100 123.196 121.223 -0.212 0.000 2.622 260 L HA 0.069 4.409 4.340 -0.001 0.000 0.233 260 L C 1.513 178.301 176.870 -0.136 0.000 1.156 260 L CA 1.120 55.753 54.840 -0.344 0.000 0.866 260 L CB -0.254 41.664 42.059 -0.235 0.000 0.980 260 L HN 0.461 nan 8.230 nan 0.000 0.448 261 D N -0.596 119.797 120.400 -0.011 0.000 2.593 261 D HA 0.137 4.776 4.640 -0.001 0.000 0.241 261 D C 1.299 177.626 176.300 0.045 0.000 1.257 261 D CA -0.431 53.577 54.000 0.014 0.000 0.828 261 D CB -0.494 40.343 40.800 0.063 0.000 1.049 261 D HN 0.385 nan 8.370 nan 0.000 0.490 262 F N -0.700 119.196 119.950 -0.090 0.000 2.408 262 F HA 0.171 4.697 4.527 -0.001 0.000 0.300 262 F C 1.886 177.686 175.800 0.000 0.000 1.090 262 F CA 1.053 59.033 58.000 -0.034 0.000 1.427 262 F CB -0.280 38.707 39.000 -0.021 0.000 1.070 262 F HN 0.151 nan 8.300 nan 0.000 0.549 263 K N 1.873 121.806 120.400 -0.778 0.000 3.216 263 K HA 0.246 4.565 4.320 -0.001 0.000 0.277 263 K C -0.522 175.934 176.600 -0.240 0.000 1.246 263 K CA 0.186 56.121 56.287 -0.586 0.000 1.227 263 K CB -1.503 30.658 32.500 -0.565 0.000 1.487 263 K HN 0.788 nan 8.250 nan 0.000 0.341 267 S N -0.073 115.704 115.700 0.128 0.000 2.562 267 S HA 0.521 4.990 4.470 -0.001 0.000 0.281 267 S C 0.535 175.234 174.600 0.165 0.000 1.333 267 S CA 0.619 58.936 58.200 0.196 0.000 1.052 267 S CB -0.462 62.941 63.200 0.337 0.000 0.884 267 S HN 1.236 nan 8.310 nan 0.000 0.506 268 D N 1.308 121.783 120.400 0.126 0.000 2.344 268 D HA 0.520 5.159 4.640 -0.001 0.000 0.253 268 D C 1.169 177.340 176.300 -0.215 0.000 1.255 268 D CA 0.084 54.075 54.000 -0.016 0.000 0.894 268 D CB -0.254 40.551 40.800 0.008 0.000 1.067 268 D HN 0.892 nan 8.370 nan 0.000 0.492 269 K N 0.280 120.345 120.400 -0.559 0.000 2.280 269 K HA 0.132 4.452 4.320 -0.001 0.000 0.202 269 K C 2.552 178.711 176.600 -0.734 0.000 1.047 269 K CA 1.818 57.330 56.287 -1.292 0.000 0.942 269 K CB -0.917 30.955 32.500 -1.047 0.000 0.739 269 K HN 0.855 nan 8.250 nan 0.000 0.457 270 S N 0.588 116.088 115.700 -0.335 0.000 2.428 270 S HA 0.125 4.595 4.470 -0.001 0.000 0.230 270 S C 2.375 176.955 174.600 -0.033 0.000 1.014 270 S CA 1.688 59.799 58.200 -0.148 0.000 0.957 270 S CB -0.351 62.793 63.200 -0.093 0.000 0.784 270 S HN 0.720 nan 8.310 nan 0.000 0.499 271 K N -0.075 120.337 120.400 0.020 0.000 2.365 271 K HA 0.192 4.512 4.320 -0.001 0.000 0.197 271 K C 0.203 176.973 176.600 0.285 0.000 1.042 271 K CA 0.068 56.439 56.287 0.139 0.000 0.987 271 K CB -0.713 31.873 32.500 0.144 0.000 0.779 271 K HN 0.563 nan 8.250 nan 0.000 0.484 272 W N 0.734 122.059 121.300 0.042 0.000 2.314 272 W HA 0.305 4.965 4.660 -0.000 0.000 0.339 272 W C 0.378 176.950 176.519 0.089 0.000 1.293 272 W CA -0.878 56.508 57.345 0.068 0.000 1.288 272 W CB -0.513 28.975 29.460 0.047 0.000 1.186 272 W HN 0.126 nan 8.180 nan 0.000 0.566 273 L N 3.628 125.047 121.223 0.326 0.000 2.325 273 L HA 0.338 4.677 4.340 -0.001 0.000 0.279 273 L C 1.173 178.243 176.870 0.333 0.000 1.054 273 L CA -0.841 54.154 54.840 0.258 0.000 0.804 273 L CB 1.080 43.244 42.059 0.174 0.000 1.200 273 L HN 0.447 nan 8.230 nan 0.000 0.436 274 T N -0.855 113.855 114.554 0.260 0.000 2.766 274 T HA 0.156 4.506 4.350 -0.001 0.000 0.295 274 T C 1.368 176.262 174.700 0.323 0.000 1.024 274 T CA -0.077 62.192 62.100 0.282 0.000 1.018 274 T CB 1.386 70.364 68.868 0.183 0.000 1.002 274 T HN 0.710 nan 8.240 nan 0.000 0.532 275 G N 1.327 110.336 108.800 0.348 0.000 2.491 275 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.218 275 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.218 275 G C -0.838 174.133 174.900 0.118 0.000 1.180 275 G CA 0.788 46.030 45.100 0.237 0.000 0.774 275 G HN 0.664 nan 8.290 nan 0.000 0.562 276 P HA -0.115 nan 4.420 nan 0.000 0.216 276 P C 1.952 179.313 177.300 0.101 0.000 1.153 276 P CA 1.447 64.605 63.100 0.096 0.000 0.858 276 P CB -0.081 31.671 31.700 0.086 0.000 0.789 277 Q N -1.337 118.516 119.800 0.089 0.000 2.119 277 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 277 Q C 2.072 178.057 176.000 -0.025 0.000 0.972 277 Q CA 0.943 56.778 55.803 0.054 0.000 0.847 277 Q CB -0.756 28.025 28.738 0.071 0.000 0.903 277 Q HN 0.160 nan 8.270 nan 0.000 0.433 278 L N 0.592 121.773 121.223 -0.070 0.000 2.093 278 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 278 L C 2.123 178.665 176.870 -0.546 0.000 1.085 278 L CA 1.857 56.472 54.840 -0.376 0.000 0.755 278 L CB -0.759 41.011 42.059 -0.482 0.000 0.904 278 L HN 0.113 nan 8.230 nan 0.000 0.435 279 A N -0.841 121.933 122.820 -0.077 0.000 1.902 279 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 279 A C 1.974 179.727 177.584 0.281 0.000 1.181 279 A CA 1.851 53.981 52.037 0.157 0.000 0.623 279 A CB -0.770 18.509 19.000 0.465 0.000 0.818 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 D N -0.434 120.077 120.400 0.186 0.000 2.117 280 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 280 D C 1.829 178.197 176.300 0.113 0.000 0.987 280 D CA 1.250 55.362 54.000 0.187 0.000 0.829 280 D CB -0.427 40.434 40.800 0.102 0.000 0.961 280 D HN 0.357 nan 8.370 nan 0.000 0.460 281 L N 0.231 121.421 121.223 -0.055 0.000 1.989 281 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 281 L C 2.019 178.880 176.870 -0.015 0.000 1.071 281 L CA 1.709 56.488 54.840 -0.102 0.000 0.749 281 L CB -1.010 40.888 42.059 -0.269 0.000 0.890 281 L HN 0.001 nan 8.230 nan 0.000 0.431 282 Y N -0.227 120.047 120.300 -0.043 0.000 2.181 282 Y HA -0.234 4.315 4.550 -0.000 0.000 0.288 282 Y C 2.768 178.699 175.900 0.052 0.000 1.146 282 Y CA 1.734 59.790 58.100 -0.073 0.000 1.164 282 Y CB -1.355 36.937 38.460 -0.280 0.000 0.982 282 Y HN 0.427 nan 8.280 nan 0.000 0.515 283 H N -0.772 118.501 119.070 0.339 0.000 2.387 283 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 283 H C 2.458 177.884 175.328 0.163 0.000 1.090 283 H CA 1.830 58.024 56.048 0.244 0.000 1.332 283 H CB -0.063 29.821 29.762 0.204 0.000 1.386 283 H HN 0.355 nan 8.280 nan 0.000 0.516 284 S N 0.322 116.175 115.700 0.255 0.000 2.383 284 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 284 S C 2.037 176.755 174.600 0.196 0.000 1.026 284 S CA 0.942 59.249 58.200 0.178 0.000 0.981 284 S CB -0.463 62.817 63.200 0.134 0.000 0.818 284 S HN 0.338 nan 8.310 nan 0.000 0.472 285 L N 0.258 121.627 121.223 0.244 0.000 2.072 285 L HA 0.049 4.389 4.340 -0.001 0.000 0.205 285 L C 2.898 179.970 176.870 0.336 0.000 1.079 285 L CA 1.299 56.350 54.840 0.351 0.000 0.752 285 L CB -0.616 41.613 42.059 0.284 0.000 0.906 285 L HN 0.300 nan 8.230 nan 0.000 0.436 286 M N -0.385 119.353 119.600 0.231 0.000 2.202 286 M HA -0.220 4.260 4.480 -0.001 0.000 0.262 286 M C 2.142 178.525 176.300 0.139 0.000 1.063 286 M CA 1.741 57.146 55.300 0.175 0.000 1.097 286 M CB -0.220 32.461 32.600 0.136 0.000 1.382 286 M HN 0.044 nan 8.290 nan 0.000 0.413 287 K N -0.625 119.849 120.400 0.124 0.000 2.167 287 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 287 K C 1.850 178.437 176.600 -0.022 0.000 1.052 287 K CA 0.777 57.099 56.287 0.058 0.000 0.956 287 K CB 0.226 32.761 32.500 0.060 0.000 0.735 287 K HN 0.048 nan 8.250 nan 0.000 0.451 288 R N -0.615 119.833 120.500 -0.087 0.000 2.334 288 R HA 0.177 4.517 4.340 -0.001 0.000 0.212 288 R C -0.407 175.468 176.300 -0.709 0.000 0.897 288 R CA 0.350 56.199 56.100 -0.417 0.000 1.056 288 R CB 0.520 30.469 30.300 -0.585 0.000 1.046 288 R HN 0.115 nan 8.270 nan 0.000 0.513 289 Y N -0.206 120.130 120.300 0.060 0.000 2.562 289 Y HA 0.334 4.883 4.550 -0.001 0.000 0.345 289 Y C -1.958 173.976 175.900 0.057 0.000 1.045 289 Y CA -2.757 55.379 58.100 0.061 0.000 1.028 289 Y CB 1.759 40.264 38.460 0.076 0.000 1.297 289 Y HN -0.151 nan 8.280 nan 0.000 0.463 290 P HA 0.160 nan 4.420 nan 0.000 0.225 290 P C -0.443 176.932 177.300 0.125 0.000 1.768 290 P CA 0.506 63.684 63.100 0.129 0.000 0.943 290 P CB -0.534 31.227 31.700 0.101 0.000 1.936 291 I N 1.300 121.954 120.570 0.140 0.000 2.396 291 I HA -0.007 4.163 4.170 -0.001 0.000 0.289 291 I C 1.740 177.918 176.117 0.102 0.000 1.056 291 I CA -0.181 61.187 61.300 0.112 0.000 1.365 291 I CB 1.457 39.520 38.000 0.105 0.000 1.407 291 I HN -0.024 nan 8.210 nan 0.000 0.509 292 V N 1.519 121.507 119.914 0.124 0.000 3.556 292 V HA 0.320 4.440 4.120 -0.001 0.000 0.287 292 V C 0.422 176.644 176.094 0.214 0.000 1.422 292 V CA 0.015 62.428 62.300 0.188 0.000 1.038 292 V CB 0.477 32.468 31.823 0.279 0.000 0.850 292 V HN 0.643 nan 8.190 nan 0.000 0.437 293 S N -0.189 115.596 115.700 0.143 0.000 2.543 293 S HA 0.793 5.263 4.470 -0.001 0.000 0.271 293 S C -1.383 173.197 174.600 -0.034 0.000 1.148 293 S CA -0.499 57.744 58.200 0.072 0.000 0.914 293 S CB 1.792 65.028 63.200 0.060 0.000 1.096 293 S HN 0.341 nan 8.310 nan 0.000 0.471 294 I N 3.054 123.568 120.570 -0.093 0.000 2.499 294 I HA 0.453 4.623 4.170 -0.001 0.000 0.288 294 I C -0.419 175.570 176.117 -0.213 0.000 1.048 294 I CA -0.477 60.693 61.300 -0.216 0.000 1.062 294 I CB 2.075 39.875 38.000 -0.333 0.000 1.238 294 I HN 0.622 nan 8.210 nan 0.000 0.426 295 E N 5.501 125.556 120.200 -0.243 0.000 2.183 295 E HA 0.206 4.556 4.350 -0.001 0.000 0.271 295 E C -0.950 175.513 176.600 -0.229 0.000 0.919 295 E CA -0.475 55.827 56.400 -0.163 0.000 0.781 295 E CB 1.093 30.721 29.700 -0.119 0.000 1.140 295 E HN 0.529 nan 8.360 nan 0.000 0.402 296 D N 4.180 124.525 120.400 -0.091 0.000 2.697 296 D HA -0.147 4.492 4.640 -0.001 0.000 0.235 296 D C -1.816 174.141 176.300 -0.572 0.000 1.167 296 D CA 0.462 54.384 54.000 -0.130 0.000 0.656 296 D CB -0.436 40.338 40.800 -0.043 0.000 1.025 296 D HN 0.458 nan 8.370 nan 0.000 0.419 297 P HA -0.099 nan 4.420 nan 0.000 0.223 297 P C 0.330 176.661 177.300 -1.616 0.000 1.151 297 P CA 1.011 63.311 63.100 -1.333 0.000 0.787 297 P CB 0.260 31.000 31.700 -1.600 0.000 0.788 298 F N -0.731 118.601 119.950 -1.029 0.000 2.640 298 F HA 0.621 5.148 4.527 -0.001 0.000 0.324 298 F C 0.699 176.361 175.800 -0.230 0.000 1.077 298 F CA -1.565 56.007 58.000 -0.713 0.000 0.965 298 F CB 0.379 38.885 39.000 -0.824 0.000 1.351 298 F HN -0.236 nan 8.300 nan 0.000 0.487 299 A N 0.306 123.153 122.820 0.045 0.000 2.386 299 A HA 0.217 4.537 4.320 -0.001 0.000 0.246 299 A C 1.269 178.834 177.584 -0.032 0.000 1.089 299 A CA 0.003 51.926 52.037 -0.191 0.000 0.790 299 A CB -0.053 18.410 19.000 -0.895 0.000 1.042 299 A HN 0.929 nan 8.150 nan 0.000 0.497 300 E N -0.174 119.950 120.200 -0.126 0.000 2.333 300 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 300 E C -0.525 175.848 176.600 -0.379 0.000 1.007 300 E CA 1.468 57.762 56.400 -0.177 0.000 0.845 300 E CB -0.032 29.629 29.700 -0.066 0.000 0.766 300 E HN 0.643 nan 8.360 nan 0.000 0.507 301 D N 0.641 120.835 120.400 -0.343 0.000 2.582 301 D HA 0.019 4.659 4.640 -0.001 0.000 0.246 301 D C -0.473 175.608 176.300 -0.365 0.000 1.334 301 D CA -0.093 53.648 54.000 -0.432 0.000 0.805 301 D CB 0.368 41.158 40.800 -0.017 0.000 1.087 301 D HN 0.002 nan 8.370 nan 0.000 0.499 302 D N 0.010 120.227 120.400 -0.306 0.000 2.845 302 D HA 0.039 4.678 4.640 -0.001 0.000 0.235 302 D C 1.008 177.381 176.300 0.122 0.000 1.158 302 D CA -0.394 53.558 54.000 -0.080 0.000 0.990 302 D CB -0.339 40.351 40.800 -0.183 0.000 1.094 302 D HN 0.129 nan 8.370 nan 0.000 0.486 303 W N 0.932 122.300 121.300 0.112 0.000 2.321 303 W HA -0.203 4.457 4.660 -0.001 0.000 0.306 303 W C 2.594 179.195 176.519 0.137 0.000 1.217 303 W CA 1.597 58.992 57.345 0.084 0.000 1.257 303 W CB -0.426 29.033 29.460 -0.002 0.000 1.145 303 W HN 0.353 nan 8.180 nan 0.000 0.509 304 E N 0.529 120.919 120.200 0.316 0.000 2.085 304 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 304 E C 1.932 178.595 176.600 0.105 0.000 0.994 304 E CA 2.001 58.516 56.400 0.192 0.000 0.801 304 E CB -1.177 28.608 29.700 0.141 0.000 0.743 304 E HN 0.336 nan 8.360 nan 0.000 0.453 305 A N -0.299 122.523 122.820 0.004 0.000 1.902 305 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 305 A C 2.200 179.515 177.584 -0.449 0.000 1.181 305 A CA 1.539 53.336 52.037 -0.401 0.000 0.623 305 A CB -0.787 17.814 19.000 -0.665 0.000 0.818 305 A HN 0.687 nan 8.150 nan 0.000 0.443 306 W N 0.510 121.703 121.300 -0.178 0.000 2.354 306 W HA -0.121 4.539 4.660 -0.001 0.000 0.315 306 W C 2.884 179.519 176.519 0.193 0.000 1.206 306 W CA 1.756 59.162 57.345 0.102 0.000 1.290 306 W CB -0.787 28.745 29.460 0.119 0.000 1.152 306 W HN 0.252 nan 8.180 nan 0.000 0.489 307 S N -1.059 114.886 115.700 0.409 0.000 2.370 307 S HA -0.291 4.179 4.470 -0.001 0.000 0.226 307 S C 1.856 176.624 174.600 0.280 0.000 1.033 307 S CA 1.879 60.273 58.200 0.322 0.000 1.011 307 S CB -1.296 62.050 63.200 0.242 0.000 0.852 307 S HN 0.650 nan 8.310 nan 0.000 0.457 308 H N -0.344 118.844 119.070 0.197 0.000 2.357 308 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 308 H C 1.860 177.319 175.328 0.218 0.000 1.082 308 H CA 1.609 57.750 56.048 0.155 0.000 1.342 308 H CB -0.883 28.926 29.762 0.079 0.000 1.389 308 H HN 0.441 nan 8.280 nan 0.000 0.511 309 F N 0.219 120.217 119.950 0.080 0.000 2.146 309 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 309 F C 2.275 178.200 175.800 0.208 0.000 1.096 309 F CA 1.583 59.688 58.000 0.175 0.000 1.275 309 F CB -0.746 38.412 39.000 0.264 0.000 1.008 309 F HN 0.350 nan 8.300 nan 0.000 0.480 310 F N 1.345 121.358 119.950 0.106 0.000 2.216 310 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 310 F C 2.218 177.992 175.800 -0.043 0.000 1.085 310 F CA 1.585 59.584 58.000 -0.001 0.000 1.326 310 F CB -0.501 38.579 39.000 0.133 0.000 1.027 310 F HN -0.145 nan 8.300 nan 0.000 0.497 311 K N -0.817 119.631 120.400 0.080 0.000 2.127 311 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 311 K C 1.406 177.918 176.600 -0.147 0.000 1.047 311 K CA 1.955 58.244 56.287 0.004 0.000 0.927 311 K CB -0.469 32.071 32.500 0.066 0.000 0.716 311 K HN 0.461 nan 8.250 nan 0.000 0.450 312 T N -4.295 110.147 114.554 -0.187 0.000 3.209 312 T HA 0.401 4.751 4.350 -0.001 0.000 0.295 312 T C 1.394 175.967 174.700 -0.211 0.000 0.977 312 T CA 0.114 62.113 62.100 -0.169 0.000 0.922 312 T CB 0.804 69.618 68.868 -0.090 0.000 1.152 312 T HN 0.070 nan 8.240 nan 0.000 0.527 313 A N 2.033 124.573 122.820 -0.466 0.000 1.858 313 A HA 0.440 4.759 4.320 -0.001 0.000 0.216 313 A C 2.425 179.802 177.584 -0.344 0.000 1.190 313 A CA 1.562 53.241 52.037 -0.597 0.000 0.617 313 A CB -1.478 17.002 19.000 -0.866 0.000 0.827 313 A HN 1.590 nan 8.150 nan 0.000 0.443 314 G N -1.167 107.410 108.800 -0.371 0.000 2.168 314 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 314 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 314 G C 0.334 175.112 174.900 -0.204 0.000 0.977 314 G CA 0.920 45.869 45.100 -0.252 0.000 0.659 314 G HN 1.544 nan 8.290 nan 0.000 0.533 315 I N -3.801 116.640 120.570 -0.215 0.000 3.294 315 I HA 0.742 4.912 4.170 -0.001 0.000 0.311 315 I C 0.191 176.209 176.117 -0.165 0.000 1.111 315 I CA -1.540 59.673 61.300 -0.145 0.000 0.976 315 I CB 1.429 39.395 38.000 -0.056 0.000 1.260 315 I HN 0.036 nan 8.210 nan 0.000 0.474 316 Q N 2.137 121.867 119.800 -0.116 0.000 2.289 316 Q HA 0.272 4.612 4.340 -0.001 0.000 0.273 316 Q C -1.319 174.683 176.000 0.004 0.000 1.029 316 Q CA -0.143 55.608 55.803 -0.087 0.000 0.896 316 Q CB 0.681 29.452 28.738 0.055 0.000 1.182 316 Q HN 0.484 nan 8.270 nan 0.000 0.385 317 I N 5.527 126.133 120.570 0.060 0.000 2.355 317 I HA 0.263 4.432 4.170 -0.001 0.000 0.288 317 I C -0.455 175.690 176.117 0.047 0.000 0.999 317 I CA -0.663 60.702 61.300 0.108 0.000 1.163 317 I CB 1.345 39.533 38.000 0.313 0.000 1.316 317 I HN 0.416 nan 8.210 nan 0.000 0.454 318 V N 5.591 125.528 119.914 0.039 0.000 2.394 318 V HA 0.605 4.724 4.120 -0.001 0.000 0.282 318 V C 0.595 176.774 176.094 0.143 0.000 1.031 318 V CA -0.751 61.556 62.300 0.011 0.000 0.881 318 V CB 1.551 33.348 31.823 -0.043 0.000 0.982 318 V HN 0.842 nan 8.190 nan 0.000 0.451 319 A N 2.893 125.748 122.820 0.059 0.000 2.260 319 A HA 0.591 4.910 4.320 -0.001 0.000 0.308 319 A C 0.252 177.854 177.584 0.030 0.000 1.254 319 A CA -0.241 51.812 52.037 0.027 0.000 0.874 319 A CB 0.768 19.692 19.000 -0.128 0.000 1.153 319 A HN 0.892 nan 8.150 nan 0.000 0.527 320 D N 2.942 123.368 120.400 0.043 0.000 3.061 320 D HA 0.192 4.832 4.640 -0.001 0.000 0.243 320 D C 1.895 178.187 176.300 -0.013 0.000 1.572 320 D CA 1.108 55.118 54.000 0.017 0.000 1.269 320 D CB -0.093 40.720 40.800 0.021 0.000 1.023 320 D HN 0.411 nan 8.370 nan 0.000 0.280 321 A N 0.521 123.335 122.820 -0.011 0.000 2.019 321 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 321 A C 2.269 179.807 177.584 -0.078 0.000 1.164 321 A CA 1.321 53.342 52.037 -0.027 0.000 0.644 321 A CB -0.875 18.107 19.000 -0.030 0.000 0.805 321 A HN 0.390 nan 8.150 nan 0.000 0.449 322 L N 0.280 121.385 121.223 -0.196 0.000 2.042 322 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 322 L C 2.537 179.227 176.870 -0.300 0.000 1.076 322 L CA 2.897 57.451 54.840 -0.477 0.000 0.749 322 L CB -0.420 41.031 42.059 -1.013 0.000 0.893 322 L HN 0.548 nan 8.230 nan 0.000 0.432 323 T N -4.363 110.095 114.554 -0.160 0.000 2.990 323 T HA 0.116 4.465 4.350 -0.001 0.000 0.249 323 T C 0.991 175.672 174.700 -0.031 0.000 1.039 323 T CA 0.396 62.459 62.100 -0.061 0.000 1.036 323 T CB -0.523 68.346 68.868 0.003 0.000 0.994 323 T HN 0.549 nan 8.240 nan 0.000 0.489 324 V N 0.760 120.662 119.914 -0.019 0.000 4.931 324 V HA -0.271 3.849 4.120 -0.001 0.000 0.254 324 V C 0.418 176.509 176.094 -0.005 0.000 0.620 324 V CA 0.848 63.149 62.300 0.002 0.000 0.715 324 V CB -3.531 28.311 31.823 0.032 0.000 0.589 324 V HN 0.758 nan 8.190 nan 0.000 0.982 325 T N -1.324 113.224 114.554 -0.009 0.000 3.996 325 T HA -0.262 4.088 4.350 -0.001 0.000 0.348 325 T C 0.212 174.893 174.700 -0.031 0.000 0.757 325 T CA 1.545 63.635 62.100 -0.018 0.000 1.898 325 T CB -1.596 67.267 68.868 -0.008 0.000 1.861 325 T HN 1.396 nan 8.240 nan 0.000 0.821 326 N N 0.584 119.260 118.700 -0.039 0.000 2.479 326 N HA 0.326 5.066 4.740 -0.001 0.000 0.261 326 N C -1.939 173.528 175.510 -0.071 0.000 0.979 326 N CA -2.357 50.666 53.050 -0.046 0.000 0.930 326 N CB 2.161 40.627 38.487 -0.033 0.000 1.172 326 N HN -0.107 nan 8.380 nan 0.000 0.499 327 P HA -0.183 nan 4.420 nan 0.000 0.217 327 P C 1.250 178.481 177.300 -0.116 0.000 1.151 327 P CA 2.171 65.206 63.100 -0.109 0.000 0.849 327 P CB 0.373 32.018 31.700 -0.092 0.000 0.787 328 K N 0.340 120.685 120.400 -0.093 0.000 2.057 328 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 328 K C 2.163 178.699 176.600 -0.106 0.000 1.049 328 K CA 1.603 57.831 56.287 -0.097 0.000 0.931 328 K CB -1.393 31.059 32.500 -0.079 0.000 0.714 328 K HN 0.166 nan 8.250 nan 0.000 0.440 329 R N -0.541 119.911 120.500 -0.079 0.000 2.119 329 R HA 0.194 4.534 4.340 -0.001 0.000 0.222 329 R C 2.441 178.728 176.300 -0.021 0.000 1.088 329 R CA 1.135 57.218 56.100 -0.028 0.000 0.984 329 R CB -0.413 29.879 30.300 -0.015 0.000 0.884 329 R HN 0.449 nan 8.270 nan 0.000 0.447 330 I N 0.743 121.253 120.570 -0.100 0.000 2.226 330 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 330 I C 2.611 178.556 176.117 -0.286 0.000 1.100 330 I CA 1.300 62.472 61.300 -0.213 0.000 1.374 330 I CB -0.406 37.424 38.000 -0.284 0.000 1.057 330 I HN 0.159 nan 8.210 nan 0.000 0.413 331 A N 0.403 123.083 122.820 -0.234 0.000 1.908 331 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 331 A C 2.394 179.844 177.584 -0.224 0.000 1.181 331 A CA 2.611 54.510 52.037 -0.230 0.000 0.627 331 A CB -1.168 17.723 19.000 -0.181 0.000 0.818 331 A HN 0.408 nan 8.150 nan 0.000 0.445 332 T N 0.266 114.679 114.554 -0.236 0.000 2.708 332 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 332 T C 2.230 176.733 174.700 -0.328 0.000 1.037 332 T CA 1.622 63.498 62.100 -0.373 0.000 1.146 332 T CB -0.488 68.037 68.868 -0.571 0.000 0.865 332 T HN 0.614 nan 8.240 nan 0.000 0.435 333 A N 0.946 123.724 122.820 -0.070 0.000 1.933 333 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 333 A C 2.278 179.966 177.584 0.173 0.000 1.175 333 A CA 1.165 53.337 52.037 0.225 0.000 0.628 333 A CB -0.777 18.458 19.000 0.391 0.000 0.814 333 A HN 0.521 nan 8.150 nan 0.000 0.444 334 I N -0.316 120.230 120.570 -0.039 0.000 2.142 334 I HA -0.217 3.953 4.170 -0.001 0.000 0.240 334 I C 3.097 179.205 176.117 -0.016 0.000 1.078 334 I CA 1.642 62.906 61.300 -0.059 0.000 1.343 334 I CB -0.606 37.194 38.000 -0.332 0.000 1.046 334 I HN 0.516 nan 8.210 nan 0.000 0.405 335 E N 1.451 121.598 120.200 -0.088 0.000 2.077 335 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 335 E C 2.050 178.618 176.600 -0.052 0.000 0.989 335 E CA 1.556 57.906 56.400 -0.082 0.000 0.800 335 E CB -0.695 28.924 29.700 -0.134 0.000 0.746 335 E HN 0.526 nan 8.360 nan 0.000 0.452 336 K N -0.469 119.892 120.400 -0.064 0.000 2.487 336 K HA 0.075 4.395 4.320 -0.001 0.000 0.192 336 K C 0.028 176.668 176.600 0.067 0.000 1.027 336 K CA 0.334 56.614 56.287 -0.012 0.000 1.054 336 K CB 0.206 32.682 32.500 -0.040 0.000 0.824 336 K HN 0.231 nan 8.250 nan 0.000 0.510 337 K N -0.191 120.240 120.400 0.051 0.000 3.451 337 K HA -0.238 4.081 4.320 -0.001 0.000 0.273 337 K C 0.504 177.023 176.600 -0.136 0.000 0.944 337 K CA 0.184 56.455 56.287 -0.027 0.000 0.734 337 K CB -1.190 31.364 32.500 0.089 0.000 1.437 337 K HN 0.349 nan 8.250 nan 0.000 0.454 338 A N -0.131 122.668 122.820 -0.034 0.000 2.030 338 A HA 0.479 4.798 4.320 -0.001 0.000 0.215 338 A C 0.769 178.367 177.584 0.024 0.000 1.164 338 A CA 1.261 53.379 52.037 0.135 0.000 0.697 338 A CB 0.357 19.504 19.000 0.245 0.000 0.827 338 A HN 0.668 nan 8.150 nan 0.000 0.457 339 A N -0.628 121.916 122.820 -0.460 0.000 2.557 339 A HA 0.564 4.883 4.320 -0.001 0.000 0.292 339 A C -1.244 175.618 177.584 -1.203 0.000 1.139 339 A CA 0.231 51.923 52.037 -0.574 0.000 0.665 339 A CB 0.436 19.232 19.000 -0.340 0.000 1.285 339 A HN 0.250 nan 8.150 nan 0.000 0.433 340 D N -1.275 118.550 120.400 -0.958 0.000 2.594 340 D HA 0.537 5.176 4.640 -0.001 0.000 0.256 340 D C -0.185 175.618 176.300 -0.829 0.000 1.393 340 D CA 0.736 54.062 54.000 -1.124 0.000 0.797 340 D CB 0.489 41.260 40.800 -0.048 0.000 1.110 340 D HN 1.206 nan 8.370 nan 0.000 0.495 341 A N 0.198 122.509 122.820 -0.849 0.000 2.547 341 A HA 0.617 4.937 4.320 -0.001 0.000 0.297 341 A C -1.854 175.672 177.584 -0.096 0.000 1.056 341 A CA -0.940 50.953 52.037 -0.241 0.000 0.688 341 A CB 1.519 20.506 19.000 -0.022 0.000 1.282 341 A HN 0.187 nan 8.150 nan 0.000 0.400 342 L N 1.843 123.194 121.223 0.212 0.000 2.295 342 L HA 0.729 5.068 4.340 -0.001 0.000 0.285 342 L C -0.902 176.007 176.870 0.065 0.000 1.035 342 L CA -0.562 54.405 54.840 0.212 0.000 0.806 342 L CB 1.235 43.419 42.059 0.208 0.000 1.214 342 L HN 0.669 nan 8.230 nan 0.000 0.426 343 L N 5.832 127.082 121.223 0.044 0.000 2.278 343 L HA 0.385 4.724 4.340 -0.001 0.000 0.287 343 L C -0.665 176.220 176.870 0.026 0.000 1.072 343 L CA 0.257 55.109 54.840 0.021 0.000 0.819 343 L CB 0.741 42.810 42.059 0.016 0.000 1.176 343 L HN 0.710 nan 8.230 nan 0.000 0.435 344 L N 6.322 127.560 121.223 0.025 0.000 2.255 344 L HA 0.414 4.753 4.340 -0.001 0.000 0.289 344 L C -0.660 176.237 176.870 0.045 0.000 1.046 344 L CA -0.263 54.591 54.840 0.025 0.000 0.816 344 L CB 0.055 42.123 42.059 0.016 0.000 1.197 344 L HN 0.610 nan 8.230 nan 0.000 0.427 345 K N 4.428 124.849 120.400 0.035 0.000 2.559 345 K HA 0.185 4.504 4.320 -0.001 0.000 0.249 345 K C 0.925 177.538 176.600 0.022 0.000 0.958 345 K CA -0.474 55.836 56.287 0.039 0.000 0.901 345 K CB 1.987 34.505 32.500 0.028 0.000 1.124 345 K HN 0.560 nan 8.250 nan 0.000 0.437 346 V N 0.223 120.153 119.914 0.028 0.000 2.380 346 V HA -0.310 3.810 4.120 -0.001 0.000 0.251 346 V C 1.700 177.779 176.094 -0.026 0.000 1.063 346 V CA 2.050 64.350 62.300 -0.001 0.000 1.055 346 V CB -0.562 31.247 31.823 -0.024 0.000 0.657 346 V HN 0.894 nan 8.190 nan 0.000 0.455 347 N N 0.336 119.020 118.700 -0.027 0.000 2.515 347 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 347 N C 1.707 177.201 175.510 -0.026 0.000 1.109 347 N CA 1.245 54.273 53.050 -0.037 0.000 0.903 347 N CB -0.296 38.165 38.487 -0.043 0.000 0.969 347 N HN 0.713 nan 8.380 nan 0.000 0.450 348 Q N -0.406 119.385 119.800 -0.015 0.000 2.297 348 Q HA 0.034 4.374 4.340 -0.001 0.000 0.204 348 Q C 1.189 177.183 176.000 -0.010 0.000 0.962 348 Q CA 0.842 56.640 55.803 -0.009 0.000 0.879 348 Q CB 0.226 28.963 28.738 -0.001 0.000 0.947 348 Q HN 0.371 nan 8.270 nan 0.000 0.462 349 I N -2.409 118.152 120.570 -0.015 0.000 3.971 349 I HA 0.203 4.372 4.170 -0.001 0.000 0.303 349 I C 1.112 177.216 176.117 -0.022 0.000 1.233 349 I CA 1.303 62.593 61.300 -0.016 0.000 1.346 349 I CB 1.111 39.101 38.000 -0.017 0.000 1.273 349 I HN 0.167 nan 8.210 nan 0.000 0.448 350 G N 0.236 109.018 108.800 -0.029 0.000 2.253 350 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.209 350 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.209 350 G C 0.521 175.397 174.900 -0.041 0.000 0.997 350 G CA 0.273 45.350 45.100 -0.038 0.000 0.640 350 G HN 0.717 nan 8.290 nan 0.000 0.496 351 T N -2.035 112.501 114.554 -0.030 0.000 2.906 351 T HA 0.670 5.020 4.350 -0.001 0.000 0.295 351 T C 0.988 175.677 174.700 -0.019 0.000 1.075 351 T CA 0.032 62.117 62.100 -0.024 0.000 1.005 351 T CB 2.100 70.970 68.868 0.002 0.000 1.136 351 T HN 0.874 nan 8.240 nan 0.000 0.498 352 L N 1.809 123.024 121.223 -0.013 0.000 2.056 352 L HA 0.081 4.421 4.340 -0.001 0.000 0.207 352 L C 2.556 179.449 176.870 0.039 0.000 1.078 352 L CA 1.973 56.827 54.840 0.024 0.000 0.749 352 L CB -1.287 40.806 42.059 0.057 0.000 0.901 352 L HN 0.851 nan 8.230 nan 0.000 0.433 353 S N -0.376 115.343 115.700 0.033 0.000 2.368 353 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 353 S C 1.768 176.375 174.600 0.012 0.000 1.030 353 S CA 1.582 59.799 58.200 0.027 0.000 0.999 353 S CB -0.293 62.925 63.200 0.031 0.000 0.844 353 S HN 0.566 nan 8.310 nan 0.000 0.459 354 E N 0.962 121.164 120.200 0.004 0.000 2.106 354 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 354 E C 2.249 178.841 176.600 -0.014 0.000 0.984 354 E CA 1.161 57.556 56.400 -0.010 0.000 0.806 354 E CB -0.107 29.585 29.700 -0.013 0.000 0.750 354 E HN 0.332 nan 8.360 nan 0.000 0.458 355 S N 0.838 116.537 115.700 -0.002 0.000 2.368 355 S HA -0.114 4.356 4.470 -0.001 0.000 0.225 355 S C 2.032 176.633 174.600 0.001 0.000 1.030 355 S CA 0.769 58.970 58.200 0.002 0.000 0.999 355 S CB -0.135 63.082 63.200 0.028 0.000 0.844 355 S HN 0.196 nan 8.310 nan 0.000 0.459 356 I N 1.314 121.895 120.570 0.018 0.000 2.252 356 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 356 I C 2.505 178.618 176.117 -0.007 0.000 1.102 356 I CA 1.135 62.448 61.300 0.021 0.000 1.385 356 I CB -0.228 37.793 38.000 0.035 0.000 1.064 356 I HN 0.176 nan 8.210 nan 0.000 0.414 357 K N 1.761 122.151 120.400 -0.017 0.000 2.063 357 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 357 K C 2.023 178.579 176.600 -0.074 0.000 1.048 357 K CA 1.849 58.114 56.287 -0.037 0.000 0.928 357 K CB -0.458 32.020 32.500 -0.035 0.000 0.713 357 K HN 0.276 nan 8.250 nan 0.000 0.442 358 A N 0.544 123.315 122.820 -0.080 0.000 1.883 358 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 358 A C 2.412 179.888 177.584 -0.180 0.000 1.186 358 A CA 2.236 54.202 52.037 -0.118 0.000 0.624 358 A CB -1.190 17.758 19.000 -0.087 0.000 0.822 358 A HN 0.453 nan 8.150 nan 0.000 0.444 359 A N -0.812 121.900 122.820 -0.180 0.000 1.877 359 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 359 A C 2.136 179.478 177.584 -0.403 0.000 1.186 359 A CA 1.722 53.543 52.037 -0.360 0.000 0.620 359 A CB -0.612 18.251 19.000 -0.229 0.000 0.822 359 A HN 0.657 nan 8.150 nan 0.000 0.443 360 Q N -0.503 119.228 119.800 -0.114 0.000 2.084 360 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 360 Q C 1.531 177.508 176.000 -0.039 0.000 0.978 360 Q CA 1.465 57.283 55.803 0.026 0.000 0.844 360 Q CB -0.223 28.539 28.738 0.040 0.000 0.898 360 Q HN 0.585 nan 8.270 nan 0.000 0.426 361 D N -0.057 120.268 120.400 -0.125 0.000 2.117 361 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 361 D C 2.001 178.144 176.300 -0.263 0.000 0.987 361 D CA 1.105 55.000 54.000 -0.176 0.000 0.829 361 D CB -0.147 40.529 40.800 -0.207 0.000 0.961 361 D HN 0.053 nan 8.370 nan 0.000 0.460 362 S N 0.309 115.811 115.700 -0.331 0.000 2.348 362 S HA -0.127 4.342 4.470 -0.001 0.000 0.221 362 S C 1.809 176.352 174.600 -0.095 0.000 1.033 362 S CA 0.674 58.654 58.200 -0.367 0.000 1.010 362 S CB -0.396 62.630 63.200 -0.290 0.000 0.891 362 S HN 0.158 nan 8.310 nan 0.000 0.442 363 F N 2.027 121.979 119.950 0.004 0.000 2.161 363 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 363 F C 2.615 178.419 175.800 0.006 0.000 1.089 363 F CA 0.268 58.288 58.000 0.033 0.000 1.282 363 F CB -1.317 37.692 39.000 0.016 0.000 1.010 363 F HN 0.189 nan 8.300 nan 0.000 0.485 364 A N -0.231 122.674 122.820 0.141 0.000 1.972 364 A HA 0.016 4.335 4.320 -0.001 0.000 0.219 364 A C 2.295 179.892 177.584 0.021 0.000 1.169 364 A CA 1.574 53.642 52.037 0.050 0.000 0.635 364 A CB -1.110 17.887 19.000 -0.005 0.000 0.810 364 A HN 0.269 nan 8.150 nan 0.000 0.446 365 A N -1.945 120.859 122.820 -0.026 0.000 2.238 365 A HA 0.417 4.736 4.320 -0.001 0.000 0.208 365 A C 1.740 179.430 177.584 0.177 0.000 1.177 365 A CA 1.162 53.184 52.037 -0.024 0.000 0.804 365 A CB -0.849 17.978 19.000 -0.288 0.000 0.823 365 A HN 1.869 nan 8.150 nan 0.000 0.482 366 G N -2.720 106.222 108.800 0.237 0.000 2.141 366 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 366 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 366 G C -0.149 175.076 174.900 0.541 0.000 0.982 366 G CA 0.113 45.413 45.100 0.334 0.000 0.662 366 G HN 0.343 nan 8.290 nan 0.000 0.527 367 W N 0.492 121.893 121.300 0.168 0.000 2.161 367 W HA 0.626 5.285 4.660 -0.001 0.000 0.344 367 W C 1.090 177.621 176.519 0.019 0.000 1.262 367 W CA 0.240 57.643 57.345 0.095 0.000 1.270 367 W CB 0.460 29.928 29.460 0.014 0.000 1.126 367 W HN 0.431 nan 8.180 nan 0.000 0.598 368 G N 0.000 108.770 108.800 -0.051 0.000 2.528 368 G HA2 0.547 4.507 3.960 -0.001 0.000 0.289 368 G HA3 0.547 4.507 3.960 -0.001 0.000 0.289 368 G C -1.641 173.307 174.900 0.080 0.000 1.192 368 G CA -0.606 44.438 45.100 -0.094 0.000 0.921 368 G HN 0.273 nan 8.290 nan 0.000 0.512 369 V N 1.041 121.022 119.914 0.111 0.000 2.569 369 V HA 0.405 4.524 4.120 -0.001 0.000 0.301 369 V C -0.291 175.847 176.094 0.072 0.000 1.044 369 V CA -0.505 61.803 62.300 0.013 0.000 0.874 369 V CB 1.745 33.447 31.823 -0.203 0.000 1.002 369 V HN 0.799 nan 8.190 nan 0.000 0.424 370 M N 5.588 125.203 119.600 0.024 0.000 2.066 370 M HA 0.523 5.002 4.480 -0.001 0.000 0.340 370 M C -0.908 175.405 176.300 0.022 0.000 1.053 370 M CA -0.491 54.811 55.300 0.003 0.000 0.983 370 M CB 1.279 33.812 32.600 -0.112 0.000 1.520 370 M HN 0.487 nan 8.290 nan 0.000 0.428 371 V N 3.698 123.645 119.914 0.054 0.000 2.655 371 V HA 0.179 4.298 4.120 -0.001 0.000 0.300 371 V C 0.254 176.391 176.094 0.072 0.000 1.044 371 V CA 0.176 62.517 62.300 0.069 0.000 1.095 371 V CB 1.224 33.098 31.823 0.085 0.000 0.952 371 V HN 0.896 nan 8.190 nan 0.000 0.485 372 S N 2.673 118.431 115.700 0.098 0.000 2.536 372 S HA 0.519 4.989 4.470 -0.001 0.000 0.287 372 S C -0.411 174.321 174.600 0.220 0.000 1.101 372 S CA -0.873 57.422 58.200 0.157 0.000 0.950 372 S CB 0.972 64.265 63.200 0.154 0.000 1.056 372 S HN 0.997 nan 8.310 nan 0.000 0.481 373 H N 2.093 121.191 119.070 0.047 0.000 2.703 373 H HA 0.605 5.160 4.556 -0.001 0.000 0.377 373 H C 0.057 175.400 175.328 0.024 0.000 1.392 373 H CA -0.930 55.141 56.048 0.038 0.000 1.458 373 H CB 0.408 30.189 29.762 0.031 0.000 1.529 373 H HN 0.296 nan 8.280 nan 0.000 0.619 374 R N -0.024 120.414 120.500 -0.103 0.000 2.758 374 R HA 0.107 4.447 4.340 -0.001 0.000 0.265 374 R C 1.253 177.293 176.300 -0.434 0.000 1.016 374 R CA -0.239 55.718 56.100 -0.238 0.000 1.040 374 R CB 1.318 31.555 30.300 -0.104 0.000 1.152 374 R HN 0.933 nan 8.270 nan 0.000 0.503 375 S N -0.597 114.864 115.700 -0.400 0.000 2.423 375 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 375 S C 1.090 175.540 174.600 -0.249 0.000 1.014 375 S CA 0.631 58.549 58.200 -0.471 0.000 0.965 375 S CB -0.080 62.703 63.200 -0.695 0.000 0.785 375 S HN 0.682 nan 8.310 nan 0.000 0.495 376 G N 1.948 110.656 108.800 -0.154 0.000 2.571 376 G HA2 0.498 4.458 3.960 -0.001 0.000 0.327 376 G HA3 0.498 4.458 3.960 -0.001 0.000 0.327 376 G C -0.313 174.553 174.900 -0.057 0.000 1.008 376 G CA -0.423 44.629 45.100 -0.080 0.000 1.136 376 G HN 0.145 nan 8.290 nan 0.000 0.444 377 E N 0.410 120.592 120.200 -0.030 0.000 2.405 377 E HA 0.672 5.021 4.350 -0.001 0.000 0.249 377 E C 0.569 177.183 176.600 0.023 0.000 1.028 377 E CA -0.321 56.085 56.400 0.010 0.000 0.897 377 E CB 1.974 31.706 29.700 0.054 0.000 1.262 377 E HN 0.543 nan 8.360 nan 0.000 0.442 378 T N -2.996 111.581 114.554 0.039 0.000 2.716 378 T HA 0.214 4.564 4.350 -0.001 0.000 0.286 378 T C 0.766 175.498 174.700 0.053 0.000 1.052 378 T CA -0.648 61.477 62.100 0.041 0.000 1.024 378 T CB 0.883 69.769 68.868 0.030 0.000 1.349 378 T HN 0.398 nan 8.240 nan 0.000 0.525 379 E N 0.335 120.566 120.200 0.053 0.000 2.478 379 E HA -0.082 4.267 4.350 -0.001 0.000 0.198 379 E C 0.242 176.880 176.600 0.064 0.000 1.046 379 E CA 0.158 56.591 56.400 0.055 0.000 0.870 379 E CB -0.374 29.357 29.700 0.050 0.000 0.818 379 E HN 0.723 nan 8.360 nan 0.000 0.527 380 D N 2.149 122.591 120.400 0.071 0.000 2.472 380 D HA -0.052 4.587 4.640 -0.001 0.000 0.237 380 D C 0.434 176.802 176.300 0.113 0.000 1.141 380 D CA 1.001 55.058 54.000 0.096 0.000 0.875 380 D CB 1.058 41.914 40.800 0.093 0.000 1.192 380 D HN 0.151 nan 8.370 nan 0.000 0.450 381 T N 1.017 115.649 114.554 0.129 0.000 3.129 381 T HA 0.030 4.379 4.350 -0.001 0.000 0.267 381 T C 1.626 176.402 174.700 0.126 0.000 1.018 381 T CA -0.559 61.605 62.100 0.107 0.000 0.903 381 T CB -0.425 68.482 68.868 0.066 0.000 1.067 381 T HN 0.375 nan 8.240 nan 0.000 0.549 382 F N 3.351 123.332 119.950 0.051 0.000 2.087 382 F HA -0.137 4.388 4.527 -0.002 0.000 0.299 382 F C 1.871 177.704 175.800 0.055 0.000 1.100 382 F CA 2.089 60.123 58.000 0.056 0.000 1.226 382 F CB -0.263 38.768 39.000 0.051 0.000 0.983 382 F HN 0.363 nan 8.300 nan 0.000 0.479 383 I N -1.473 119.234 120.570 0.229 0.000 2.614 383 I HA -0.073 4.097 4.170 -0.001 0.000 0.258 383 I C 2.230 178.358 176.117 0.019 0.000 1.189 383 I CA 1.253 62.642 61.300 0.148 0.000 1.462 383 I CB -1.142 36.962 38.000 0.173 0.000 1.092 383 I HN 0.120 nan 8.210 nan 0.000 0.442 384 A N 1.916 124.727 122.820 -0.015 0.000 1.873 384 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 384 A C 1.805 179.323 177.584 -0.109 0.000 1.186 384 A CA 2.224 54.221 52.037 -0.068 0.000 0.616 384 A CB -0.907 18.052 19.000 -0.067 0.000 0.823 384 A HN 0.499 nan 8.150 nan 0.000 0.442 385 D N -0.640 119.678 120.400 -0.138 0.000 2.144 385 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 385 D C 1.779 177.997 176.300 -0.137 0.000 0.984 385 D CA 1.060 54.988 54.000 -0.120 0.000 0.834 385 D CB -0.158 40.545 40.800 -0.162 0.000 0.955 385 D HN 0.315 nan 8.370 nan 0.000 0.465 386 L N 0.338 121.418 121.223 -0.238 0.000 2.017 386 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 386 L C 2.178 179.057 176.870 0.015 0.000 1.073 386 L CA 1.314 56.093 54.840 -0.103 0.000 0.745 386 L CB -0.603 41.460 42.059 0.006 0.000 0.894 386 L HN 0.018 nan 8.230 nan 0.000 0.432 387 V N -1.296 118.628 119.914 0.016 0.000 2.407 387 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 387 V C 2.362 178.485 176.094 0.048 0.000 1.055 387 V CA 1.870 64.200 62.300 0.049 0.000 1.049 387 V CB 0.013 31.860 31.823 0.040 0.000 0.662 387 V HN 0.342 nan 8.190 nan 0.000 0.455 388 V N 0.664 120.580 119.914 0.003 0.000 2.307 388 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 388 V C 2.742 178.921 176.094 0.142 0.000 1.045 388 V CA 2.015 64.327 62.300 0.019 0.000 1.024 388 V CB -1.491 30.245 31.823 -0.145 0.000 0.651 388 V HN 0.610 nan 8.190 nan 0.000 0.449 389 G N -0.320 108.567 108.800 0.145 0.000 2.442 389 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 389 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 389 G C 1.530 176.511 174.900 0.135 0.000 1.141 389 G CA 0.824 46.026 45.100 0.171 0.000 0.763 389 G HN 0.482 nan 8.290 nan 0.000 0.554 390 L N -1.196 120.105 121.223 0.131 0.000 2.558 390 L HA 0.266 4.605 4.340 -0.001 0.000 0.225 390 L C 1.680 178.645 176.870 0.159 0.000 1.128 390 L CA 0.077 55.025 54.840 0.181 0.000 0.868 390 L CB 0.131 42.327 42.059 0.228 0.000 1.006 390 L HN 0.240 nan 8.230 nan 0.000 0.454 391 R N 0.159 120.720 120.500 0.102 0.000 3.651 391 R HA -0.214 4.126 4.340 -0.001 0.000 0.292 391 R C 1.401 177.716 176.300 0.025 0.000 1.161 391 R CA 0.683 56.800 56.100 0.029 0.000 0.787 391 R CB -1.615 28.642 30.300 -0.072 0.000 1.249 391 R HN 0.494 nan 8.270 nan 0.000 0.476 392 T N -4.284 110.360 114.554 0.149 0.000 2.985 392 T HA 0.123 4.472 4.350 -0.001 0.000 0.266 392 T C 1.565 176.360 174.700 0.158 0.000 1.076 392 T CA 1.388 63.635 62.100 0.244 0.000 1.135 392 T CB 0.317 69.378 68.868 0.321 0.000 0.890 392 T HN 0.913 nan 8.240 nan 0.000 0.480 393 G N 1.398 110.266 108.800 0.114 0.000 2.179 393 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 393 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 393 G C -0.119 174.891 174.900 0.183 0.000 0.977 393 G CA 0.354 45.517 45.100 0.106 0.000 0.641 393 G HN 1.096 nan 8.290 nan 0.000 0.533 394 Q N -1.148 118.773 119.800 0.201 0.000 2.327 394 Q HA 0.774 5.113 4.340 -0.001 0.000 0.265 394 Q C -1.129 174.970 176.000 0.165 0.000 0.993 394 Q CA -1.096 54.855 55.803 0.247 0.000 0.885 394 Q CB 2.193 31.110 28.738 0.298 0.000 1.379 394 Q HN 0.670 nan 8.270 nan 0.000 0.408 395 I N 1.816 122.505 120.570 0.199 0.000 2.769 395 I HA 0.540 4.709 4.170 -0.001 0.000 0.298 395 I C -1.787 174.409 176.117 0.131 0.000 1.128 395 I CA -0.903 60.471 61.300 0.124 0.000 1.031 395 I CB 2.321 40.382 38.000 0.101 0.000 1.235 395 I HN 0.805 nan 8.210 nan 0.000 0.423 396 K N 3.990 124.410 120.400 0.035 0.000 2.450 396 K HA 0.445 4.764 4.320 -0.001 0.000 0.257 396 K C -0.813 175.607 176.600 -0.299 0.000 0.953 396 K CA -0.550 55.719 56.287 -0.029 0.000 0.844 396 K CB 1.873 34.383 32.500 0.016 0.000 1.103 396 K HN 0.499 nan 8.250 nan 0.000 0.429 397 T N 1.897 116.186 114.554 -0.442 0.000 3.399 397 T HA 0.386 4.736 4.350 -0.001 0.000 0.305 397 T C 0.076 174.403 174.700 -0.622 0.000 0.983 397 T CA 0.386 62.057 62.100 -0.714 0.000 0.967 397 T CB -0.239 68.515 68.868 -0.191 0.000 1.186 397 T HN 1.133 nan 8.240 nan 0.000 0.504 398 G N 1.026 109.515 108.800 -0.520 0.000 2.462 398 G HA2 0.374 4.334 3.960 -0.001 0.000 0.685 398 G HA3 0.374 4.334 3.960 -0.001 0.000 0.685 398 G C -0.128 174.731 174.900 -0.069 0.000 1.295 398 G CA -0.404 44.642 45.100 -0.089 0.000 0.941 398 G HN 0.764 nan 8.290 nan 0.000 0.554 399 A N 0.357 123.143 122.820 -0.056 0.000 2.366 399 A HA 0.711 5.030 4.320 -0.001 0.000 0.250 399 A C -1.169 176.235 177.584 -0.300 0.000 1.099 399 A CA -0.156 51.763 52.037 -0.197 0.000 0.794 399 A CB 0.115 18.973 19.000 -0.237 0.000 1.056 399 A HN 0.838 nan 8.150 nan 0.000 0.499 400 P HA 0.374 nan 4.420 nan 0.000 0.218 400 P C -0.684 176.350 177.300 -0.442 0.000 1.793 400 P CA 0.712 63.573 63.100 -0.399 0.000 0.941 400 P CB -0.370 31.102 31.700 -0.380 0.000 1.919 401 A N 1.028 123.652 122.820 -0.326 0.000 2.589 401 A HA 0.707 5.026 4.320 -0.001 0.000 0.296 401 A C -0.779 176.770 177.584 -0.058 0.000 1.062 401 A CA -0.748 51.192 52.037 -0.162 0.000 0.686 401 A CB 1.220 20.132 19.000 -0.147 0.000 1.282 401 A HN 0.176 nan 8.150 nan 0.000 0.404 402 R N 0.744 121.244 120.500 0.000 0.000 1.181 402 R HA -0.108 4.232 4.340 -0.001 0.000 0.422 402 R C 0.393 176.703 176.300 0.017 0.000 1.335 402 R CA 0.570 56.682 56.100 0.020 0.000 1.047 402 R CB -1.381 28.935 30.300 0.027 0.000 3.189 402 R HN 0.829 nan 8.270 nan 0.000 0.504 403 S N 1.680 117.395 115.700 0.026 0.000 2.515 403 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 403 S C 1.642 176.264 174.600 0.036 0.000 0.987 403 S CA 1.023 59.240 58.200 0.028 0.000 0.936 403 S CB -0.019 63.199 63.200 0.031 0.000 0.766 403 S HN 0.713 nan 8.310 nan 0.000 0.528 404 E N 1.695 121.919 120.200 0.041 0.000 2.338 404 E HA -0.134 4.216 4.350 -0.001 0.000 0.197 404 E C 1.380 178.018 176.600 0.064 0.000 1.007 404 E CA 0.672 57.105 56.400 0.053 0.000 0.849 404 E CB -0.037 29.695 29.700 0.054 0.000 0.774 404 E HN 0.369 nan 8.360 nan 0.000 0.506 405 R N 0.101 120.630 120.500 0.047 0.000 2.087 405 R HA 0.170 4.509 4.340 -0.001 0.000 0.213 405 R C 2.425 178.734 176.300 0.015 0.000 1.137 405 R CA 0.071 56.189 56.100 0.031 0.000 1.022 405 R CB -0.708 29.595 30.300 0.005 0.000 0.920 405 R HN 0.157 nan 8.270 nan 0.000 0.451 406 L N 1.605 122.833 121.223 0.008 0.000 2.191 406 L HA -0.004 4.336 4.340 -0.001 0.000 0.212 406 L C 2.429 179.319 176.870 0.034 0.000 1.103 406 L CA 1.619 56.468 54.840 0.014 0.000 0.769 406 L CB -1.599 40.464 42.059 0.008 0.000 0.908 406 L HN 0.138 nan 8.230 nan 0.000 0.438 407 A N -0.096 122.746 122.820 0.037 0.000 1.908 407 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 407 A C 2.397 180.006 177.584 0.043 0.000 1.181 407 A CA 1.867 53.929 52.037 0.042 0.000 0.627 407 A CB -0.307 18.722 19.000 0.048 0.000 0.818 407 A HN 0.267 nan 8.150 nan 0.000 0.445 408 K N -0.217 120.210 120.400 0.044 0.000 2.062 408 K HA 0.131 4.451 4.320 -0.001 0.000 0.205 408 K C 1.791 178.415 176.600 0.039 0.000 1.051 408 K CA 1.008 57.317 56.287 0.036 0.000 0.941 408 K CB -0.442 32.080 32.500 0.037 0.000 0.719 408 K HN 0.482 nan 8.250 nan 0.000 0.440 409 L N 0.965 122.235 121.223 0.079 0.000 2.046 409 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 409 L C 1.765 178.743 176.870 0.180 0.000 1.077 409 L CA 1.008 55.958 54.840 0.183 0.000 0.747 409 L CB -0.550 41.600 42.059 0.151 0.000 0.896 409 L HN 0.223 nan 8.230 nan 0.000 0.432 410 N N -0.045 118.714 118.700 0.097 0.000 2.104 410 N HA -0.245 4.495 4.740 -0.001 0.000 0.190 410 N C 1.881 177.415 175.510 0.040 0.000 1.024 410 N CA 1.220 54.314 53.050 0.073 0.000 0.853 410 N CB -0.297 38.219 38.487 0.049 0.000 1.008 410 N HN 0.292 nan 8.380 nan 0.000 0.424 411 Q N 0.777 120.585 119.800 0.013 0.000 2.124 411 Q HA 0.050 4.390 4.340 -0.001 0.000 0.202 411 Q C 1.954 177.894 176.000 -0.099 0.000 0.977 411 Q CA 1.081 56.870 55.803 -0.024 0.000 0.850 411 Q CB -0.293 28.435 28.738 -0.017 0.000 0.901 411 Q HN 0.391 nan 8.270 nan 0.000 0.429 412 L N -0.527 120.597 121.223 -0.165 0.000 2.141 412 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 412 L C 2.203 178.868 176.870 -0.342 0.000 1.094 412 L CA 0.646 55.224 54.840 -0.435 0.000 0.763 412 L CB -0.353 41.164 42.059 -0.903 0.000 0.908 412 L HN 0.278 nan 8.230 nan 0.000 0.437 413 L N -0.609 120.603 121.223 -0.017 0.000 2.042 413 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 413 L C 2.832 179.702 176.870 0.001 0.000 1.076 413 L CA 1.407 56.308 54.840 0.102 0.000 0.749 413 L CB -0.466 41.677 42.059 0.141 0.000 0.893 413 L HN 0.228 nan 8.230 nan 0.000 0.432 414 R N -0.113 120.371 120.500 -0.026 0.000 2.075 414 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 414 R C 2.284 178.541 176.300 -0.071 0.000 1.126 414 R CA 1.218 57.302 56.100 -0.027 0.000 0.963 414 R CB -0.369 29.927 30.300 -0.008 0.000 0.858 414 R HN 0.313 nan 8.270 nan 0.000 0.435 415 I N 0.886 121.362 120.570 -0.157 0.000 2.179 415 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 415 I C 2.654 178.601 176.117 -0.283 0.000 1.088 415 I CA 1.399 62.511 61.300 -0.313 0.000 1.357 415 I CB -0.309 37.370 38.000 -0.535 0.000 1.051 415 I HN 0.269 nan 8.210 nan 0.000 0.409 416 E N 1.208 121.281 120.200 -0.211 0.000 2.070 416 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 416 E C 2.047 178.612 176.600 -0.058 0.000 1.004 416 E CA 1.663 57.995 56.400 -0.112 0.000 0.805 416 E CB -0.009 29.678 29.700 -0.023 0.000 0.744 416 E HN 0.468 nan 8.360 nan 0.000 0.451 417 E N 0.145 120.322 120.200 -0.038 0.000 2.085 417 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 417 E C 2.130 178.722 176.600 -0.013 0.000 0.994 417 E CA 1.305 57.697 56.400 -0.013 0.000 0.801 417 E CB -0.097 29.602 29.700 -0.002 0.000 0.743 417 E HN 0.368 nan 8.360 nan 0.000 0.453 418 E N 0.687 120.873 120.200 -0.023 0.000 2.077 418 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 418 E C 2.110 178.711 176.600 0.002 0.000 0.989 418 E CA 0.710 57.113 56.400 0.005 0.000 0.800 418 E CB 0.048 29.774 29.700 0.044 0.000 0.746 418 E HN 0.189 nan 8.360 nan 0.000 0.452 419 L N -0.152 121.044 121.223 -0.045 0.000 2.156 419 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 419 L C 1.807 178.685 176.870 0.013 0.000 1.095 419 L CA 0.545 55.365 54.840 -0.034 0.000 0.770 419 L CB -0.673 41.315 42.059 -0.119 0.000 0.914 419 L HN 0.455 nan 8.230 nan 0.000 0.439 420 G N 0.647 109.451 108.800 0.007 0.000 2.660 420 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.321 420 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.321 420 G C 0.552 175.475 174.900 0.040 0.000 1.246 420 G CA 0.658 45.772 45.100 0.023 0.000 1.000 420 G HN 0.311 nan 8.290 nan 0.000 0.550 421 D N 1.142 121.568 120.400 0.044 0.000 2.378 421 D HA -0.001 4.638 4.640 -0.001 0.000 0.222 421 D C 1.828 178.170 176.300 0.069 0.000 0.980 421 D CA 0.937 54.968 54.000 0.052 0.000 0.907 421 D CB -0.179 40.647 40.800 0.043 0.000 0.899 421 D HN 0.304 nan 8.370 nan 0.000 0.527 422 N N -0.066 118.687 118.700 0.089 0.000 2.295 422 N HA 0.190 4.930 4.740 -0.001 0.000 0.221 422 N C -1.062 174.560 175.510 0.186 0.000 1.129 422 N CA -0.149 52.985 53.050 0.140 0.000 0.836 422 N CB 0.263 38.863 38.487 0.188 0.000 1.040 422 N HN -0.027 nan 8.380 nan 0.000 0.494 423 A N -0.527 122.368 122.820 0.124 0.000 2.498 423 A HA 0.705 5.025 4.320 -0.001 0.000 0.298 423 A C -1.011 176.638 177.584 0.109 0.000 1.075 423 A CA -0.652 51.460 52.037 0.125 0.000 0.714 423 A CB 1.381 20.423 19.000 0.071 0.000 1.299 423 A HN 0.129 nan 8.150 nan 0.000 0.407 424 V N -1.081 118.904 119.914 0.118 0.000 2.789 424 V HA 0.817 4.936 4.120 -0.001 0.000 0.311 424 V C -0.681 175.527 176.094 0.190 0.000 1.073 424 V CA -0.839 61.542 62.300 0.135 0.000 0.921 424 V CB 1.445 33.324 31.823 0.093 0.000 1.009 424 V HN 1.080 nan 8.190 nan 0.000 0.426 425 F N 4.046 124.039 119.950 0.071 0.000 2.427 425 F HA 0.706 5.232 4.527 -0.001 0.000 0.352 425 F C 1.327 177.187 175.800 0.099 0.000 1.100 425 F CA 0.091 58.149 58.000 0.096 0.000 1.191 425 F CB 1.636 40.696 39.000 0.101 0.000 1.128 425 F HN 0.875 nan 8.300 nan 0.000 0.533 426 A N 5.184 127.700 122.820 -0.508 0.000 1.972 426 A HA 0.178 4.498 4.320 -0.001 0.000 0.219 426 A C 2.016 179.376 177.584 -0.374 0.000 1.169 426 A CA 1.416 53.245 52.037 -0.345 0.000 0.635 426 A CB -1.608 17.271 19.000 -0.201 0.000 0.810 426 A HN 1.621 nan 8.150 nan 0.000 0.446 427 G N -0.618 107.665 108.800 -0.863 0.000 2.672 427 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.324 427 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.324 427 G C 0.605 175.526 174.900 0.035 0.000 1.286 427 G CA 1.003 45.946 45.100 -0.261 0.000 1.004 427 G HN 0.477 nan 8.290 nan 0.000 0.548 428 E N 1.339 121.602 120.200 0.105 0.000 2.338 428 E HA 0.021 4.370 4.350 -0.001 0.000 0.197 428 E C 1.806 178.442 176.600 0.060 0.000 1.007 428 E CA 0.913 57.408 56.400 0.157 0.000 0.849 428 E CB -0.042 29.718 29.700 0.099 0.000 0.774 428 E HN 0.413 nan 8.360 nan 0.000 0.506 429 N N 0.517 119.222 118.700 0.010 0.000 2.295 429 N HA 0.009 4.749 4.740 -0.001 0.000 0.221 429 N C 0.674 176.133 175.510 -0.086 0.000 1.129 429 N CA -0.034 52.975 53.050 -0.067 0.000 0.836 429 N CB 0.041 38.517 38.487 -0.019 0.000 1.040 429 N HN 0.287 nan 8.380 nan 0.000 0.494 430 F N 0.653 120.612 119.950 0.014 0.000 2.154 430 F HA -0.204 4.322 4.527 -0.001 0.000 0.301 430 F C 2.334 178.185 175.800 0.084 0.000 1.087 430 F CA 1.234 59.261 58.000 0.046 0.000 1.274 430 F CB -0.792 38.286 39.000 0.131 0.000 1.009 430 F HN 0.107 nan 8.300 nan 0.000 0.485 431 H N -0.279 118.349 119.070 -0.736 0.000 2.353 431 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 431 H C 0.601 175.748 175.328 -0.302 0.000 1.090 431 H CA 2.231 57.974 56.048 -0.509 0.000 1.327 431 H CB -0.559 28.736 29.762 -0.779 0.000 1.383 431 H HN 0.537 nan 8.280 nan 0.000 0.508 432 H N -0.726 118.261 119.070 -0.138 0.000 2.539 432 H HA 0.232 4.787 4.556 -0.001 0.000 0.293 432 H C 1.655 176.924 175.328 -0.099 0.000 1.156 432 H CA 0.037 56.014 56.048 -0.119 0.000 1.012 432 H CB 0.593 30.321 29.762 -0.058 0.000 1.600 432 H HN 0.506 nan 8.280 nan 0.000 0.538 433 G N 0.910 109.720 108.800 0.016 0.000 2.469 433 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.220 433 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.220 433 G C 1.607 176.452 174.900 -0.091 0.000 1.136 433 G CA 1.219 46.314 45.100 -0.008 0.000 0.759 433 G HN 0.588 nan 8.290 nan 0.000 0.562 434 D N 0.460 120.727 120.400 -0.221 0.000 2.269 434 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 434 D C 1.776 177.898 176.300 -0.297 0.000 0.963 434 D CA 0.704 54.441 54.000 -0.438 0.000 0.864 434 D CB -0.186 39.895 40.800 -1.197 0.000 0.936 434 D HN 0.214 nan 8.370 nan 0.000 0.505 435 K N -0.116 120.172 120.400 -0.186 0.000 2.379 435 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 435 K C 0.829 177.374 176.600 -0.090 0.000 1.031 435 K CA -0.605 55.600 56.287 -0.136 0.000 1.037 435 K CB 0.106 32.528 32.500 -0.130 0.000 0.824 435 K HN 0.153 nan 8.250 nan 0.000 0.516 436 L N 2.686 123.868 121.223 -0.068 0.000 2.640 436 L HA -0.166 4.173 4.340 -0.001 0.000 0.280 436 L C 1.189 178.032 176.870 -0.046 0.000 1.229 436 L CA 0.712 55.527 54.840 -0.041 0.000 0.919 436 L CB -0.201 41.840 42.059 -0.030 0.000 1.168 436 L HN 0.207 nan 8.230 nan 0.000 0.496 437 L N 1.735 122.939 121.223 -0.032 0.000 3.888 437 L HA -0.374 3.965 4.340 -0.001 0.000 0.362 437 L C 0.553 177.398 176.870 -0.043 0.000 0.963 437 L CA 2.295 57.117 54.840 -0.030 0.000 2.926 437 L CB -2.352 39.691 42.059 -0.026 0.000 0.851 437 L HN 1.103 nan 8.230 nan 0.000 0.728 438 H N 0.000 119.034 119.070 -0.060 0.000 2.539 438 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496