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 2xh2_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT 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 DFKNPNSDKS 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 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 V N 3.241 123.197 119.914 0.068 0.000 2.439 2 V HA 0.296 4.409 4.120 -0.011 0.000 0.271 2 V C 1.525 177.677 176.094 0.096 0.000 1.040 2 V CA 1.061 63.434 62.300 0.122 0.000 1.002 2 V CB 0.692 32.662 31.823 0.245 0.000 1.000 2 V HN 1.310 nan 8.190 nan 0.000 0.477 3 S N 3.417 119.166 115.700 0.081 0.000 2.492 3 S HA 0.223 4.686 4.470 -0.011 0.000 0.218 3 S C 0.509 175.146 174.600 0.062 0.000 1.016 3 S CA -0.084 58.152 58.200 0.059 0.000 0.916 3 S CB 0.322 63.546 63.200 0.040 0.000 0.791 3 S HN 0.652 nan 8.310 nan 0.000 0.513 4 K N 0.444 120.887 120.400 0.071 0.000 2.542 4 K HA 0.569 4.882 4.320 -0.011 0.000 0.259 4 K C -2.260 174.381 176.600 0.068 0.000 0.932 4 K CA -0.577 55.749 56.287 0.067 0.000 0.820 4 K CB 2.462 34.986 32.500 0.040 0.000 1.345 4 K HN 0.051 nan 8.250 nan 0.000 0.432 5 V N 4.176 124.133 119.914 0.070 0.000 2.531 5 V HA 0.481 4.594 4.120 -0.011 0.000 0.301 5 V C -1.424 174.739 176.094 0.115 0.000 1.034 5 V CA -0.782 61.534 62.300 0.028 0.000 0.865 5 V CB 1.367 33.146 31.823 -0.072 0.000 0.995 5 V HN 0.754 nan 8.190 nan 0.000 0.424 6 Y N 3.376 123.650 120.300 -0.043 0.000 2.504 6 Y HA 0.812 5.355 4.550 -0.011 0.000 0.344 6 Y C -0.343 175.534 175.900 -0.038 0.000 1.023 6 Y CA -0.541 57.541 58.100 -0.030 0.000 1.020 6 Y CB 2.036 40.484 38.460 -0.020 0.000 1.282 6 Y HN 0.790 nan 8.280 nan 0.000 0.454 7 A N 6.003 128.400 122.820 -0.704 0.000 2.413 7 A HA 0.963 5.276 4.320 -0.011 0.000 0.307 7 A C -1.300 175.856 177.584 -0.713 0.000 1.087 7 A CA -0.940 50.787 52.037 -0.516 0.000 0.750 7 A CB 1.614 20.432 19.000 -0.303 0.000 1.296 7 A HN 0.894 nan 8.150 nan 0.000 0.423 8 R N -0.099 120.190 120.500 -0.352 0.000 2.817 8 R HA 0.772 5.106 4.340 -0.011 0.000 0.268 8 R C -0.715 175.481 176.300 -0.174 0.000 1.027 8 R CA -0.496 55.470 56.100 -0.223 0.000 0.928 8 R CB 1.417 31.694 30.300 -0.038 0.000 1.228 8 R HN 0.567 nan 8.270 nan 0.000 0.469 9 S N 0.552 116.152 115.700 -0.167 0.000 2.513 9 S HA 0.511 4.974 4.470 -0.011 0.000 0.276 9 S C -0.011 174.463 174.600 -0.211 0.000 1.254 9 S CA -0.424 57.619 58.200 -0.262 0.000 1.053 9 S CB 0.700 63.669 63.200 -0.385 0.000 0.958 9 S HN 0.556 nan 8.310 nan 0.000 0.491 10 V N 3.289 123.049 119.914 -0.256 0.000 3.156 10 V HA 0.715 4.828 4.120 -0.011 0.000 0.311 10 V C -1.740 174.162 176.094 -0.320 0.000 1.208 10 V CA -1.120 61.092 62.300 -0.146 0.000 1.063 10 V CB 0.924 32.739 31.823 -0.013 0.000 1.098 10 V HN 0.797 nan 8.190 nan 0.000 0.452 11 Y N 1.206 121.477 120.300 -0.049 0.000 2.360 11 Y HA 0.592 5.135 4.550 -0.011 0.000 0.337 11 Y C 0.364 176.242 175.900 -0.036 0.000 1.039 11 Y CA -0.392 57.679 58.100 -0.047 0.000 1.109 11 Y CB 1.281 39.740 38.460 -0.002 0.000 1.201 11 Y HN 0.970 nan 8.280 nan 0.000 0.458 12 D N -0.494 119.946 120.400 0.068 0.000 2.433 12 D HA 0.032 4.665 4.640 -0.011 0.000 0.255 12 D C 1.046 177.389 176.300 0.072 0.000 1.226 12 D CA -0.259 53.766 54.000 0.042 0.000 1.015 12 D CB 0.680 41.474 40.800 -0.010 0.000 1.091 12 D HN 0.441 nan 8.370 nan 0.000 0.527 13 S N -0.857 114.868 115.700 0.041 0.000 2.515 13 S HA -0.093 4.371 4.470 -0.011 0.000 0.231 13 S C 1.486 176.108 174.600 0.036 0.000 0.987 13 S CA 0.246 58.469 58.200 0.038 0.000 0.936 13 S CB -0.365 62.848 63.200 0.022 0.000 0.766 13 S HN 0.498 nan 8.310 nan 0.000 0.528 14 R N 0.717 121.239 120.500 0.036 0.000 2.310 14 R HA 0.277 4.610 4.340 -0.011 0.000 0.202 14 R C 1.366 177.711 176.300 0.076 0.000 0.933 14 R CA 0.405 56.529 56.100 0.041 0.000 1.054 14 R CB -0.159 30.155 30.300 0.024 0.000 0.985 14 R HN 0.557 nan 8.270 nan 0.000 0.489 15 G N 1.312 110.183 108.800 0.118 0.000 2.137 15 G HA2 -0.228 3.726 3.960 -0.011 0.000 0.237 15 G HA3 -0.228 3.726 3.960 -0.011 0.000 0.237 15 G C -0.544 174.534 174.900 0.297 0.000 1.002 15 G CA -0.299 44.926 45.100 0.209 0.000 0.702 15 G HN 0.260 nan 8.290 nan 0.000 0.515 16 N N 0.717 119.510 118.700 0.156 0.000 2.417 16 N HA 0.550 5.284 4.740 -0.011 0.000 0.300 16 N C -2.801 172.587 175.510 -0.204 0.000 1.102 16 N CA -1.534 51.530 53.050 0.024 0.000 0.886 16 N CB 1.775 40.255 38.487 -0.012 0.000 1.203 16 N HN 0.003 nan 8.380 nan 0.000 0.496 17 P HA 0.128 nan 4.420 nan 0.000 0.269 17 P C -0.165 176.858 177.300 -0.461 0.000 1.209 17 P CA 0.176 62.802 63.100 -0.789 0.000 0.776 17 P CB 0.700 31.680 31.700 -1.201 0.000 0.876 18 T N 0.767 115.079 114.554 -0.403 0.000 2.787 18 T HA 0.412 4.755 4.350 -0.011 0.000 0.297 18 T C -1.204 173.351 174.700 -0.242 0.000 1.221 18 T CA -0.618 61.325 62.100 -0.262 0.000 1.006 18 T CB 0.824 69.593 68.868 -0.165 0.000 1.328 18 T HN -0.037 nan 8.240 nan 0.000 0.509 19 V N 2.739 122.544 119.914 -0.182 0.000 2.465 19 V HA 0.503 4.616 4.120 -0.011 0.000 0.279 19 V C 0.195 176.214 176.094 -0.124 0.000 1.045 19 V CA -0.350 61.852 62.300 -0.163 0.000 0.938 19 V CB 1.167 32.904 31.823 -0.142 0.000 0.986 19 V HN 0.836 nan 8.190 nan 0.000 0.467 20 E N 4.084 124.214 120.200 -0.116 0.000 2.187 20 E HA 0.645 4.988 4.350 -0.011 0.000 0.268 20 E C -1.762 174.793 176.600 -0.076 0.000 0.896 20 E CA -0.527 55.830 56.400 -0.073 0.000 0.766 20 E CB 2.118 31.794 29.700 -0.040 0.000 1.142 20 E HN 0.446 nan 8.360 nan 0.000 0.408 21 V N 4.040 123.922 119.914 -0.053 0.000 2.555 21 V HA 0.359 4.473 4.120 -0.011 0.000 0.302 21 V C -0.633 175.467 176.094 0.010 0.000 1.038 21 V CA -0.706 61.565 62.300 -0.048 0.000 0.887 21 V CB 1.822 33.596 31.823 -0.081 0.000 0.991 21 V HN 0.751 nan 8.190 nan 0.000 0.434 22 E N 3.769 124.003 120.200 0.055 0.000 2.176 22 E HA 0.572 4.915 4.350 -0.011 0.000 0.267 22 E C -1.564 175.076 176.600 0.068 0.000 0.893 22 E CA -0.799 55.647 56.400 0.077 0.000 0.761 22 E CB 2.437 32.196 29.700 0.098 0.000 1.133 22 E HN 0.336 nan 8.360 nan 0.000 0.409 23 L N 2.265 123.537 121.223 0.082 0.000 2.307 23 L HA 0.338 4.672 4.340 -0.011 0.000 0.284 23 L C -0.219 176.743 176.870 0.152 0.000 1.023 23 L CA -0.143 54.751 54.840 0.089 0.000 0.810 23 L CB 1.946 44.048 42.059 0.072 0.000 1.231 23 L HN 0.462 nan 8.230 nan 0.000 0.423 24 T N 1.967 116.585 114.554 0.107 0.000 2.767 24 T HA 0.673 5.017 4.350 -0.011 0.000 0.284 24 T C 0.188 174.970 174.700 0.137 0.000 0.973 24 T CA -0.547 61.607 62.100 0.090 0.000 0.996 24 T CB 1.150 70.033 68.868 0.025 0.000 0.927 24 T HN 0.757 nan 8.240 nan 0.000 0.456 25 T N -0.867 113.802 114.554 0.191 0.000 2.742 25 T HA 0.397 4.740 4.350 -0.011 0.000 0.282 25 T C 1.279 176.056 174.700 0.127 0.000 1.025 25 T CA -0.821 61.376 62.100 0.163 0.000 1.020 25 T CB 1.346 70.330 68.868 0.193 0.000 1.317 25 T HN 0.444 nan 8.240 nan 0.000 0.538 26 E N 0.452 120.709 120.200 0.096 0.000 2.265 26 E HA -0.137 4.207 4.350 -0.011 0.000 0.196 26 E C 1.068 177.722 176.600 0.090 0.000 0.996 26 E CA 0.959 57.400 56.400 0.069 0.000 0.832 26 E CB -0.208 29.519 29.700 0.045 0.000 0.756 26 E HN 0.510 nan 8.360 nan 0.000 0.491 27 K N 0.748 121.250 120.400 0.171 0.000 2.426 27 K HA 0.218 4.532 4.320 -0.011 0.000 0.193 27 K C 1.075 177.786 176.600 0.184 0.000 1.028 27 K CA 0.757 57.180 56.287 0.227 0.000 1.047 27 K CB 0.902 33.589 32.500 0.311 0.000 0.821 27 K HN 0.337 nan 8.250 nan 0.000 0.513 28 G N -0.102 108.730 108.800 0.054 0.000 2.270 28 G HA2 -0.098 3.856 3.960 -0.011 0.000 0.268 28 G HA3 -0.098 3.856 3.960 -0.011 0.000 0.268 28 G C -1.578 173.002 174.900 -0.534 0.000 1.312 28 G CA -0.694 44.242 45.100 -0.274 0.000 1.050 28 G HN -0.133 nan 8.290 nan 0.000 0.474 29 V N 0.738 120.219 119.914 -0.722 0.000 2.417 29 V HA 0.712 4.826 4.120 -0.011 0.000 0.291 29 V C -0.842 174.794 176.094 -0.762 0.000 1.024 29 V CA -0.399 61.591 62.300 -0.518 0.000 0.861 29 V CB 0.959 32.636 31.823 -0.244 0.000 0.985 29 V HN 0.568 nan 8.190 nan 0.000 0.436 30 F N 3.818 123.773 119.950 0.009 0.000 2.467 30 F HA 0.662 5.182 4.527 -0.011 0.000 0.336 30 F C 0.271 176.079 175.800 0.014 0.000 1.123 30 F CA -0.626 57.382 58.000 0.014 0.000 0.964 30 F CB 1.612 40.619 39.000 0.012 0.000 1.136 30 F HN 0.336 nan 8.300 nan 0.000 0.447 31 R N 1.978 122.571 120.500 0.155 0.000 2.494 31 R HA 0.699 5.033 4.340 -0.011 0.000 0.305 31 R C -1.007 175.347 176.300 0.090 0.000 0.959 31 R CA -0.406 55.748 56.100 0.089 0.000 0.864 31 R CB 1.617 31.949 30.300 0.055 0.000 1.159 31 R HN 0.767 nan 8.270 nan 0.000 0.446 32 S N 5.483 121.209 115.700 0.043 0.000 2.521 32 S HA 0.556 5.020 4.470 -0.011 0.000 0.295 32 S C -0.485 174.106 174.600 -0.015 0.000 1.098 32 S CA -0.829 57.379 58.200 0.012 0.000 0.999 32 S CB 1.143 64.312 63.200 -0.051 0.000 1.034 32 S HN 0.557 nan 8.310 nan 0.000 0.483 33 I N 3.123 123.688 120.570 -0.007 0.000 2.433 33 I HA 0.446 4.610 4.170 -0.011 0.000 0.292 33 I C -0.614 175.481 176.117 -0.037 0.000 1.001 33 I CA -1.276 60.011 61.300 -0.022 0.000 1.119 33 I CB 2.016 40.017 38.000 0.001 0.000 1.289 33 I HN 0.379 nan 8.210 nan 0.000 0.438 34 V N 7.717 127.594 119.914 -0.061 0.000 2.465 34 V HA 0.298 4.412 4.120 -0.011 0.000 0.279 34 V C -1.796 174.267 176.094 -0.051 0.000 1.045 34 V CA -1.305 60.955 62.300 -0.067 0.000 0.938 34 V CB 1.134 32.907 31.823 -0.084 0.000 0.986 34 V HN 0.625 nan 8.190 nan 0.000 0.467 35 P HA 0.206 nan 4.420 nan 0.000 0.279 35 P C -0.279 176.997 177.300 -0.041 0.000 1.276 35 P CA -0.389 62.696 63.100 -0.025 0.000 0.801 35 P CB 0.720 32.420 31.700 -0.000 0.000 1.127 36 S N -0.956 114.718 115.700 -0.042 0.000 2.563 36 S HA 0.417 4.881 4.470 -0.011 0.000 0.284 36 S C 0.703 175.282 174.600 -0.035 0.000 1.331 36 S CA 0.342 58.515 58.200 -0.046 0.000 1.047 36 S CB -0.215 62.959 63.200 -0.042 0.000 0.859 36 S HN 0.743 nan 8.310 nan 0.000 0.514 37 G N 0.999 109.778 108.800 -0.035 0.000 3.340 37 G HA2 0.762 4.716 3.960 -0.011 0.000 0.176 37 G HA3 0.762 4.716 3.960 -0.011 0.000 0.176 37 G C -0.914 173.976 174.900 -0.018 0.000 1.103 37 G CA -0.432 44.653 45.100 -0.024 0.000 0.779 37 G HN 1.436 nan 8.290 nan 0.000 0.673 38 A N -0.031 122.780 122.820 -0.015 0.000 2.398 38 A HA 0.584 4.898 4.320 -0.011 0.000 0.301 38 A C 0.066 177.641 177.584 -0.015 0.000 1.041 38 A CA -0.297 51.733 52.037 -0.011 0.000 0.711 38 A CB 1.426 20.423 19.000 -0.005 0.000 1.240 38 A HN 0.732 nan 8.150 nan 0.000 0.420 39 N N 0.910 119.601 118.700 -0.014 0.000 2.236 39 N HA 0.039 4.772 4.740 -0.011 0.000 0.196 39 N C 0.063 175.567 175.510 -0.010 0.000 1.114 39 N CA 0.881 53.923 53.050 -0.014 0.000 0.859 39 N CB 0.514 38.992 38.487 -0.014 0.000 0.982 39 N HN 0.713 nan 8.380 nan 0.000 0.493 40 T N -3.609 110.939 114.554 -0.011 0.000 2.906 40 T HA 0.791 5.134 4.350 -0.011 0.000 0.295 40 T C -0.037 174.651 174.700 -0.020 0.000 1.075 40 T CA -0.247 61.844 62.100 -0.015 0.000 1.005 40 T CB 2.246 71.107 68.868 -0.011 0.000 1.136 40 T HN 0.378 nan 8.240 nan 0.000 0.498 41 G N -0.266 108.514 108.800 -0.034 0.000 2.321 41 G HA2 0.349 4.303 3.960 -0.011 0.000 0.339 41 G HA3 0.349 4.303 3.960 -0.011 0.000 0.339 41 G C 0.213 175.060 174.900 -0.088 0.000 1.518 41 G CA -0.014 45.056 45.100 -0.050 0.000 0.994 41 G HN 1.744 nan 8.290 nan 0.000 0.668 42 V N -2.594 117.216 119.914 -0.173 0.000 3.052 42 V HA 0.239 4.352 4.120 -0.011 0.000 0.254 42 V C 1.486 177.344 176.094 -0.393 0.000 1.100 42 V CA 2.011 64.120 62.300 -0.318 0.000 1.112 42 V CB -0.431 31.117 31.823 -0.459 0.000 0.738 42 V HN 0.772 nan 8.190 nan 0.000 0.469 43 H N 1.009 120.078 119.070 -0.002 0.000 2.735 43 H HA 0.333 4.883 4.556 -0.011 0.000 0.250 43 H C 1.015 176.338 175.328 -0.008 0.000 0.948 43 H CA 0.530 56.576 56.048 -0.003 0.000 1.137 43 H CB 0.387 30.149 29.762 0.000 0.000 1.440 43 H HN 0.719 nan 8.280 nan 0.000 0.444 44 E N 1.873 122.136 120.200 0.105 0.000 2.371 44 E HA 0.468 4.811 4.350 -0.011 0.000 0.257 44 E C -0.160 176.454 176.600 0.024 0.000 1.134 44 E CA -0.637 55.796 56.400 0.056 0.000 0.919 44 E CB 1.450 31.175 29.700 0.041 0.000 1.025 44 E HN 0.084 nan 8.360 nan 0.000 0.438 45 A N 2.554 125.381 122.820 0.012 0.000 2.488 45 A HA 0.263 4.577 4.320 -0.011 0.000 0.249 45 A C 0.030 177.610 177.584 -0.006 0.000 1.083 45 A CA -0.325 51.712 52.037 -0.001 0.000 0.768 45 A CB -0.122 18.874 19.000 -0.007 0.000 1.017 45 A HN 0.546 nan 8.150 nan 0.000 0.496 46 L N 3.238 124.455 121.223 -0.011 0.000 2.264 46 L HA 0.290 4.623 4.340 -0.011 0.000 0.289 46 L C 0.849 177.707 176.870 -0.020 0.000 1.044 46 L CA -0.541 54.291 54.840 -0.014 0.000 0.807 46 L CB 1.057 43.108 42.059 -0.013 0.000 1.192 46 L HN 0.953 nan 8.230 nan 0.000 0.425 47 E N 3.750 123.935 120.200 -0.025 0.000 2.404 47 E HA 0.200 4.544 4.350 -0.011 0.000 0.261 47 E C -0.566 176.015 176.600 -0.031 0.000 1.074 47 E CA -0.559 55.820 56.400 -0.035 0.000 0.917 47 E CB 1.406 31.078 29.700 -0.046 0.000 0.965 47 E HN 0.525 nan 8.360 nan 0.000 0.433 48 M N 2.618 122.198 119.600 -0.034 0.000 2.113 48 M HA 0.270 4.743 4.480 -0.011 0.000 0.352 48 M C -0.904 175.371 176.300 -0.042 0.000 1.170 48 M CA -0.512 54.777 55.300 -0.018 0.000 1.053 48 M CB 0.780 33.381 32.600 0.002 0.000 1.601 48 M HN 0.457 nan 8.290 nan 0.000 0.459 49 R N 2.978 123.458 120.500 -0.033 0.000 2.778 49 R HA 0.290 4.624 4.340 -0.011 0.000 0.277 49 R C -0.176 176.085 176.300 -0.064 0.000 0.977 49 R CA -0.665 55.394 56.100 -0.068 0.000 0.950 49 R CB 1.336 31.606 30.300 -0.050 0.000 1.165 49 R HN 0.708 nan 8.270 nan 0.000 0.474 50 D N 0.597 120.902 120.400 -0.159 0.000 2.183 50 D HA -0.003 4.631 4.640 -0.011 0.000 0.203 50 D C 1.114 177.382 176.300 -0.053 0.000 0.969 50 D CA 1.397 55.230 54.000 -0.277 0.000 0.842 50 D CB 0.085 40.633 40.800 -0.420 0.000 0.957 50 D HN 0.920 nan 8.370 nan 0.000 0.484 51 G N 1.480 110.274 108.800 -0.011 0.000 2.187 51 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.261 51 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.261 51 G C -0.019 174.905 174.900 0.039 0.000 1.000 51 G CA 0.452 45.568 45.100 0.027 0.000 0.718 51 G HN 0.362 nan 8.290 nan 0.000 0.519 52 D N 0.227 120.650 120.400 0.039 0.000 2.374 52 D HA 0.339 4.972 4.640 -0.011 0.000 0.240 52 D C 1.635 177.964 176.300 0.048 0.000 1.229 52 D CA -0.574 53.454 54.000 0.047 0.000 0.895 52 D CB 0.479 41.309 40.800 0.049 0.000 1.046 52 D HN 0.030 nan 8.370 nan 0.000 0.498 53 K N 1.517 121.939 120.400 0.036 0.000 2.281 53 K HA -0.103 4.210 4.320 -0.011 0.000 0.203 53 K C 1.561 178.171 176.600 0.016 0.000 1.046 53 K CA 0.692 56.997 56.287 0.031 0.000 0.938 53 K CB -0.218 32.296 32.500 0.024 0.000 0.737 53 K HN 0.479 nan 8.250 nan 0.000 0.458 54 S N -0.062 115.638 115.700 0.001 0.000 2.593 54 S HA 0.079 4.542 4.470 -0.011 0.000 0.217 54 S C 0.331 174.886 174.600 -0.075 0.000 0.966 54 S CA -0.089 58.093 58.200 -0.029 0.000 0.914 54 S CB 0.143 63.326 63.200 -0.029 0.000 0.776 54 S HN 0.051 nan 8.310 nan 0.000 0.523 55 K N 0.757 121.126 120.400 -0.051 0.000 2.541 55 K HA 0.225 4.539 4.320 -0.011 0.000 0.250 55 K C -0.980 175.671 176.600 0.086 0.000 0.950 55 K CA -0.723 55.472 56.287 -0.152 0.000 0.805 55 K CB 0.960 33.347 32.500 -0.188 0.000 1.166 55 K HN 0.201 nan 8.250 nan 0.000 0.430 56 W N 4.242 125.546 121.300 0.007 0.000 4.849 56 W HA -0.271 4.382 4.660 -0.011 0.000 0.358 56 W C -0.070 176.452 176.519 0.005 0.000 1.331 56 W CA 0.487 57.840 57.345 0.013 0.000 0.844 56 W CB -1.752 27.699 29.460 -0.015 0.000 2.434 56 W HN 0.838 nan 8.180 nan 0.000 1.458 57 M N -1.925 117.767 119.600 0.153 0.000 2.818 57 M HA -0.261 4.213 4.480 -0.011 0.000 0.194 57 M C 1.377 177.735 176.300 0.096 0.000 0.586 57 M CA 2.303 57.665 55.300 0.102 0.000 0.664 57 M CB -2.581 30.081 32.600 0.102 0.000 2.418 57 M HN 1.015 nan 8.290 nan 0.000 0.517 58 G N -0.186 108.681 108.800 0.113 0.000 2.176 58 G HA2 -0.310 3.644 3.960 -0.011 0.000 0.253 58 G HA3 -0.310 3.644 3.960 -0.011 0.000 0.253 58 G C 0.643 175.586 174.900 0.070 0.000 0.979 58 G CA 0.654 45.804 45.100 0.083 0.000 0.641 58 G HN 0.551 nan 8.290 nan 0.000 0.530 59 K N 0.901 121.361 120.400 0.100 0.000 2.446 59 K HA 0.355 4.669 4.320 -0.011 0.000 0.203 59 K C 1.522 178.061 176.600 -0.102 0.000 1.027 59 K CA 0.124 56.416 56.287 0.008 0.000 1.166 59 K CB 0.641 33.146 32.500 0.009 0.000 0.869 59 K HN 0.402 nan 8.250 nan 0.000 0.504 60 G N 0.834 109.615 108.800 -0.031 0.000 2.614 60 G HA2 0.122 4.075 3.960 -0.011 0.000 0.239 60 G HA3 0.122 4.075 3.960 -0.011 0.000 0.239 60 G C 0.667 175.366 174.900 -0.335 0.000 1.240 60 G CA -0.348 44.599 45.100 -0.255 0.000 0.842 60 G HN 0.131 nan 8.290 nan 0.000 0.584 61 V N 0.122 119.763 119.914 -0.454 0.000 3.070 61 V HA 0.291 4.404 4.120 -0.011 0.000 0.345 61 V C 1.755 177.699 176.094 -0.251 0.000 1.403 61 V CA -0.131 61.979 62.300 -0.316 0.000 1.155 61 V CB -0.544 31.092 31.823 -0.312 0.000 1.140 61 V HN 0.623 nan 8.190 nan 0.000 0.505 62 L N -0.128 120.949 121.223 -0.243 0.000 2.079 62 L HA -0.133 4.200 4.340 -0.011 0.000 0.210 62 L C 2.701 179.574 176.870 0.006 0.000 1.081 62 L CA 2.489 57.264 54.840 -0.108 0.000 0.752 62 L CB -0.847 41.202 42.059 -0.017 0.000 0.896 62 L HN 0.503 nan 8.230 nan 0.000 0.433 63 H N -0.593 118.450 119.070 -0.044 0.000 2.357 63 H HA -0.099 4.450 4.556 -0.011 0.000 0.301 63 H C 2.379 177.673 175.328 -0.056 0.000 1.082 63 H CA 0.707 56.732 56.048 -0.037 0.000 1.342 63 H CB 0.057 29.803 29.762 -0.025 0.000 1.389 63 H HN 0.396 nan 8.280 nan 0.000 0.511 64 A N 0.773 123.616 122.820 0.039 0.000 1.902 64 A HA -0.127 4.187 4.320 -0.011 0.000 0.217 64 A C 2.600 180.149 177.584 -0.057 0.000 1.181 64 A CA 1.402 53.424 52.037 -0.024 0.000 0.623 64 A CB -0.775 18.186 19.000 -0.065 0.000 0.818 64 A HN 0.204 nan 8.150 nan 0.000 0.443 65 V N 0.189 120.052 119.914 -0.086 0.000 2.343 65 V HA -0.265 3.848 4.120 -0.011 0.000 0.247 65 V C 2.537 178.574 176.094 -0.096 0.000 1.051 65 V CA 2.380 64.604 62.300 -0.125 0.000 1.036 65 V CB -0.610 31.118 31.823 -0.158 0.000 0.654 65 V HN 0.673 nan 8.190 nan 0.000 0.451 66 K N 0.031 120.408 120.400 -0.039 0.000 2.097 66 K HA -0.203 4.111 4.320 -0.011 0.000 0.206 66 K C 2.041 178.631 176.600 -0.017 0.000 1.049 66 K CA 1.571 57.849 56.287 -0.014 0.000 0.933 66 K CB -0.148 32.369 32.500 0.029 0.000 0.717 66 K HN 0.421 nan 8.250 nan 0.000 0.442 67 N N 0.458 119.150 118.700 -0.014 0.000 2.166 67 N HA -0.140 4.594 4.740 -0.011 0.000 0.186 67 N C 1.790 177.290 175.510 -0.018 0.000 1.019 67 N CA 1.144 54.186 53.050 -0.014 0.000 0.856 67 N CB -0.250 38.229 38.487 -0.013 0.000 0.993 67 N HN 0.011 nan 8.380 nan 0.000 0.426 68 V N 1.974 121.862 119.914 -0.044 0.000 2.261 68 V HA -0.188 3.926 4.120 -0.011 0.000 0.246 68 V C 1.951 178.023 176.094 -0.036 0.000 1.047 68 V CA 1.457 63.726 62.300 -0.053 0.000 1.015 68 V CB -0.485 31.276 31.823 -0.103 0.000 0.642 68 V HN 0.302 nan 8.190 nan 0.000 0.446 69 N N 0.217 118.882 118.700 -0.057 0.000 2.188 69 N HA -0.123 4.610 4.740 -0.011 0.000 0.184 69 N C 1.436 176.958 175.510 0.020 0.000 1.018 69 N CA 1.608 54.642 53.050 -0.026 0.000 0.858 69 N CB -0.246 38.206 38.487 -0.058 0.000 0.989 69 N HN 0.500 nan 8.380 nan 0.000 0.426 70 D N -0.921 119.488 120.400 0.015 0.000 2.338 70 D HA 0.096 4.730 4.640 -0.011 0.000 0.208 70 D C 1.788 178.109 176.300 0.035 0.000 0.997 70 D CA 0.258 54.274 54.000 0.027 0.000 0.880 70 D CB 0.561 41.371 40.800 0.017 0.000 0.980 70 D HN 0.007 nan 8.370 nan 0.000 0.509 71 V N 0.033 119.968 119.914 0.035 0.000 2.840 71 V HA 0.118 4.231 4.120 -0.011 0.000 0.234 71 V C 2.221 178.367 176.094 0.086 0.000 1.159 71 V CA 0.100 62.427 62.300 0.044 0.000 1.194 71 V CB 0.014 31.848 31.823 0.018 0.000 0.971 71 V HN 0.001 nan 8.190 nan 0.000 0.494 72 I N 1.089 121.711 120.570 0.087 0.000 2.163 72 I HA -0.185 3.978 4.170 -0.011 0.000 0.240 72 I C 2.770 179.016 176.117 0.215 0.000 1.081 72 I CA 1.628 63.028 61.300 0.166 0.000 1.353 72 I CB -0.581 37.483 38.000 0.106 0.000 1.054 72 I HN 0.308 nan 8.210 nan 0.000 0.407 73 A N 1.785 124.676 122.820 0.118 0.000 1.859 73 A HA -0.174 4.140 4.320 -0.011 0.000 0.217 73 A C 0.206 177.887 177.584 0.160 0.000 1.198 73 A CA 2.332 54.438 52.037 0.115 0.000 0.629 73 A CB -2.219 16.823 19.000 0.071 0.000 0.830 73 A HN 0.311 nan 8.150 nan 0.000 0.446 74 P HA -0.114 nan 4.420 nan 0.000 0.217 74 P C 1.552 178.941 177.300 0.149 0.000 1.150 74 P CA 1.996 65.168 63.100 0.120 0.000 0.832 74 P CB -0.204 31.551 31.700 0.091 0.000 0.787 75 A N -0.885 122.063 122.820 0.213 0.000 1.930 75 A HA -0.136 4.178 4.320 -0.011 0.000 0.217 75 A C 2.146 179.891 177.584 0.269 0.000 1.175 75 A CA 0.988 53.200 52.037 0.291 0.000 0.627 75 A CB -1.725 17.509 19.000 0.389 0.000 0.815 75 A HN 0.100 nan 8.150 nan 0.000 0.443 76 F N 0.574 120.574 119.950 0.084 0.000 2.113 76 F HA -0.142 4.379 4.527 -0.011 0.000 0.297 76 F C 2.307 177.971 175.800 -0.227 0.000 1.103 76 F CA 1.968 59.789 58.000 -0.299 0.000 1.248 76 F CB -0.223 38.708 39.000 -0.116 0.000 0.999 76 F HN 0.030 nan 8.300 nan 0.000 0.475 77 V N 0.557 120.583 119.914 0.187 0.000 2.343 77 V HA -0.335 3.778 4.120 -0.011 0.000 0.247 77 V C 2.402 178.486 176.094 -0.016 0.000 1.051 77 V CA 2.313 64.672 62.300 0.099 0.000 1.036 77 V CB -0.769 31.121 31.823 0.113 0.000 0.654 77 V HN 0.303 nan 8.190 nan 0.000 0.451 78 K N 0.357 120.753 120.400 -0.007 0.000 2.097 78 K HA -0.124 4.190 4.320 -0.011 0.000 0.206 78 K C 2.079 178.629 176.600 -0.085 0.000 1.049 78 K CA 1.396 57.670 56.287 -0.021 0.000 0.933 78 K CB -0.310 32.204 32.500 0.024 0.000 0.717 78 K HN 0.439 nan 8.250 nan 0.000 0.442 79 A N 1.239 123.945 122.820 -0.190 0.000 2.067 79 A HA -0.136 4.178 4.320 -0.011 0.000 0.219 79 A C 0.666 178.077 177.584 -0.288 0.000 1.158 79 A CA 1.061 52.931 52.037 -0.278 0.000 0.661 79 A CB -0.566 18.089 19.000 -0.576 0.000 0.801 79 A HN 0.676 nan 8.150 nan 0.000 0.452 80 N N -1.009 117.521 118.700 -0.282 0.000 2.688 80 N HA -0.153 4.581 4.740 -0.011 0.000 0.258 80 N C -0.639 174.721 175.510 -0.250 0.000 1.016 80 N CA 0.627 53.552 53.050 -0.207 0.000 0.747 80 N CB -1.819 36.600 38.487 -0.114 0.000 0.895 80 N HN 0.522 nan 8.380 nan 0.000 0.543 81 I N 0.065 120.389 120.570 -0.410 0.000 2.519 81 I HA 0.068 4.231 4.170 -0.011 0.000 0.287 81 I C 0.885 176.884 176.117 -0.196 0.000 1.047 81 I CA -0.558 60.518 61.300 -0.373 0.000 1.381 81 I CB 0.549 38.154 38.000 -0.657 0.000 1.417 81 I HN 0.231 nan 8.210 nan 0.000 0.540 82 D N 5.266 125.593 120.400 -0.120 0.000 2.342 82 D HA 0.039 4.673 4.640 -0.011 0.000 0.260 82 D C 1.121 177.403 176.300 -0.030 0.000 1.278 82 D CA -0.284 53.680 54.000 -0.060 0.000 0.910 82 D CB 1.180 41.955 40.800 -0.042 0.000 1.079 82 D HN 0.375 nan 8.370 nan 0.000 0.496 83 V N 2.655 122.564 119.914 -0.008 0.000 2.568 83 V HA -0.229 3.885 4.120 -0.011 0.000 0.253 83 V C 1.880 177.990 176.094 0.025 0.000 1.072 83 V CA 1.262 63.580 62.300 0.029 0.000 1.084 83 V CB -0.724 31.106 31.823 0.012 0.000 0.676 83 V HN 0.405 nan 8.190 nan 0.000 0.469 84 K N 0.569 120.969 120.400 -0.001 0.000 2.283 84 K HA -0.069 4.244 4.320 -0.011 0.000 0.202 84 K C 0.951 177.618 176.600 0.113 0.000 1.048 84 K CA 1.114 57.429 56.287 0.046 0.000 0.948 84 K CB -0.204 32.300 32.500 0.008 0.000 0.742 84 K HN 0.478 nan 8.250 nan 0.000 0.458 85 D N 1.195 121.632 120.400 0.061 0.000 2.522 85 D HA -0.016 4.618 4.640 -0.011 0.000 0.218 85 D C 0.826 177.167 176.300 0.068 0.000 1.149 85 D CA 0.052 54.084 54.000 0.053 0.000 0.981 85 D CB 1.000 41.811 40.800 0.019 0.000 1.041 85 D HN -0.053 nan 8.370 nan 0.000 0.518 86 Q N 3.101 122.957 119.800 0.093 0.000 2.124 86 Q HA -0.148 4.185 4.340 -0.011 0.000 0.202 86 Q C 1.478 177.523 176.000 0.076 0.000 0.977 86 Q CA 1.580 57.442 55.803 0.098 0.000 0.850 86 Q CB 0.198 28.993 28.738 0.094 0.000 0.901 86 Q HN 0.347 nan 8.270 nan 0.000 0.429 87 K N -0.593 119.839 120.400 0.054 0.000 2.063 87 K HA -0.120 4.194 4.320 -0.011 0.000 0.208 87 K C 2.011 178.644 176.600 0.055 0.000 1.048 87 K CA 1.187 57.502 56.287 0.046 0.000 0.928 87 K CB -0.255 32.262 32.500 0.029 0.000 0.713 87 K HN 0.288 nan 8.250 nan 0.000 0.442 88 A N 1.008 123.857 122.820 0.048 0.000 1.898 88 A HA -0.097 4.216 4.320 -0.011 0.000 0.216 88 A C 2.372 180.005 177.584 0.081 0.000 1.181 88 A CA 1.188 53.252 52.037 0.046 0.000 0.620 88 A CB -0.572 18.431 19.000 0.004 0.000 0.819 88 A HN 0.058 nan 8.150 nan 0.000 0.442 89 V N 0.763 120.732 119.914 0.092 0.000 2.287 89 V HA -0.266 3.847 4.120 -0.011 0.000 0.248 89 V C 2.145 178.391 176.094 0.253 0.000 1.053 89 V CA 2.415 64.826 62.300 0.184 0.000 1.027 89 V CB -0.722 31.234 31.823 0.222 0.000 0.646 89 V HN 0.516 nan 8.190 nan 0.000 0.447 90 D N -0.487 120.011 120.400 0.165 0.000 2.149 90 D HA -0.115 4.519 4.640 -0.011 0.000 0.201 90 D C 1.914 178.285 176.300 0.118 0.000 0.972 90 D CA 1.038 55.119 54.000 0.134 0.000 0.835 90 D CB -0.322 40.526 40.800 0.081 0.000 0.966 90 D HN 0.393 nan 8.370 nan 0.000 0.476 91 D N 0.219 120.682 120.400 0.105 0.000 2.123 91 D HA -0.159 4.475 4.640 -0.011 0.000 0.196 91 D C 1.806 178.162 176.300 0.093 0.000 0.992 91 D CA 0.451 54.496 54.000 0.076 0.000 0.833 91 D CB -0.460 40.377 40.800 0.063 0.000 0.954 91 D HN 0.195 nan 8.370 nan 0.000 0.455 92 F N 1.210 121.170 119.950 0.018 0.000 2.102 92 F HA -0.152 4.368 4.527 -0.011 0.000 0.298 92 F C 2.130 177.964 175.800 0.055 0.000 1.105 92 F CA 1.243 59.254 58.000 0.019 0.000 1.239 92 F CB -0.302 38.691 39.000 -0.012 0.000 0.991 92 F HN -0.108 nan 8.300 nan 0.000 0.474 93 L N -0.071 121.265 121.223 0.188 0.000 2.046 93 L HA -0.223 4.110 4.340 -0.011 0.000 0.208 93 L C 2.500 179.340 176.870 -0.050 0.000 1.077 93 L CA 1.439 56.325 54.840 0.078 0.000 0.747 93 L CB -0.717 41.451 42.059 0.181 0.000 0.896 93 L HN 0.191 nan 8.230 nan 0.000 0.432 94 I N -0.980 119.577 120.570 -0.021 0.000 2.226 94 I HA -0.295 3.868 4.170 -0.011 0.000 0.245 94 I C 2.830 178.901 176.117 -0.077 0.000 1.100 94 I CA 1.333 62.611 61.300 -0.037 0.000 1.374 94 I CB -0.224 37.769 38.000 -0.013 0.000 1.057 94 I HN 0.206 nan 8.210 nan 0.000 0.413 95 S N 0.752 116.384 115.700 -0.113 0.000 2.383 95 S HA -0.149 4.314 4.470 -0.011 0.000 0.227 95 S C 1.993 176.481 174.600 -0.187 0.000 1.026 95 S CA 1.025 59.143 58.200 -0.137 0.000 0.981 95 S CB -0.245 62.871 63.200 -0.139 0.000 0.818 95 S HN 0.304 nan 8.310 nan 0.000 0.472 96 L N 2.303 123.348 121.223 -0.296 0.000 2.083 96 L HA -0.044 4.290 4.340 -0.011 0.000 0.209 96 L C 2.139 178.919 176.870 -0.150 0.000 1.083 96 L CA 2.380 57.047 54.840 -0.287 0.000 0.752 96 L CB -0.866 40.938 42.059 -0.424 0.000 0.899 96 L HN 0.433 nan 8.230 nan 0.000 0.433 97 D N -0.941 119.390 120.400 -0.115 0.000 2.103 97 D HA -0.115 4.519 4.640 -0.011 0.000 0.199 97 D C 1.613 177.876 176.300 -0.060 0.000 0.978 97 D CA 1.296 55.254 54.000 -0.070 0.000 0.829 97 D CB 0.151 40.921 40.800 -0.051 0.000 0.981 97 D HN 0.466 nan 8.370 nan 0.000 0.464 98 G N 0.714 109.476 108.800 -0.063 0.000 2.155 98 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.257 98 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.257 98 G C 0.458 175.336 174.900 -0.037 0.000 0.983 98 G CA 1.137 46.206 45.100 -0.051 0.000 0.676 98 G HN 0.742 nan 8.290 nan 0.000 0.528 99 T N -3.738 110.797 114.554 -0.033 0.000 2.863 99 T HA 0.825 5.168 4.350 -0.011 0.000 0.285 99 T C 1.328 176.016 174.700 -0.020 0.000 1.009 99 T CA 0.320 62.406 62.100 -0.024 0.000 0.989 99 T CB 1.967 70.822 68.868 -0.022 0.000 1.004 99 T HN 1.372 nan 8.240 nan 0.000 0.455 100 A N 2.871 125.682 122.820 -0.015 0.000 1.908 100 A HA -0.120 4.194 4.320 -0.011 0.000 0.218 100 A C 1.994 179.574 177.584 -0.007 0.000 1.181 100 A CA 1.907 53.938 52.037 -0.010 0.000 0.627 100 A CB -0.907 18.091 19.000 -0.004 0.000 0.818 100 A HN 0.973 nan 8.150 nan 0.000 0.445 101 N N -1.134 117.562 118.700 -0.007 0.000 2.314 101 N HA 0.018 4.752 4.740 -0.011 0.000 0.200 101 N C -0.109 175.394 175.510 -0.011 0.000 1.135 101 N CA 0.551 53.598 53.050 -0.005 0.000 0.835 101 N CB -0.336 38.149 38.487 -0.003 0.000 0.989 101 N HN 0.493 nan 8.380 nan 0.000 0.478 102 K N -0.462 119.929 120.400 -0.015 0.000 3.071 102 K HA -0.171 4.142 4.320 -0.011 0.000 0.265 102 K C 0.331 176.920 176.600 -0.019 0.000 1.060 102 K CA 0.867 57.142 56.287 -0.019 0.000 0.767 102 K CB -2.025 30.464 32.500 -0.019 0.000 1.241 102 K HN 0.568 nan 8.250 nan 0.000 0.486 103 S N -0.913 114.777 115.700 -0.017 0.000 2.548 103 S HA 0.000 4.464 4.470 -0.011 0.000 0.215 103 S C 1.589 176.180 174.600 -0.016 0.000 0.976 103 S CA 0.407 58.598 58.200 -0.015 0.000 0.908 103 S CB 0.390 63.582 63.200 -0.013 0.000 0.781 103 S HN 0.314 nan 8.310 nan 0.000 0.519 104 K N 2.113 122.501 120.400 -0.021 0.000 2.001 104 K HA 0.209 4.523 4.320 -0.011 0.000 0.208 104 K C 1.696 178.282 176.600 -0.022 0.000 1.048 104 K CA 1.493 57.766 56.287 -0.024 0.000 0.932 104 K CB -0.562 31.920 32.500 -0.030 0.000 0.715 104 K HN 0.470 nan 8.250 nan 0.000 0.437 105 L N -1.362 119.846 121.223 -0.023 0.000 2.470 105 L HA 0.322 4.655 4.340 -0.011 0.000 0.219 105 L C 0.349 177.207 176.870 -0.019 0.000 1.071 105 L CA 0.039 54.867 54.840 -0.021 0.000 0.850 105 L CB 0.206 42.250 42.059 -0.024 0.000 1.040 105 L HN 0.434 nan 8.230 nan 0.000 0.475 106 G N -0.407 108.381 108.800 -0.020 0.000 3.067 106 G HA2 -0.018 3.935 3.960 -0.011 0.000 0.686 106 G HA3 -0.018 3.935 3.960 -0.011 0.000 0.686 106 G C 0.420 175.302 174.900 -0.030 0.000 1.119 106 G CA -0.358 44.728 45.100 -0.024 0.000 0.790 106 G HN 0.115 nan 8.290 nan 0.000 0.605 107 A N 1.967 124.769 122.820 -0.030 0.000 2.019 107 A HA -0.048 4.266 4.320 -0.011 0.000 0.219 107 A C 2.302 179.860 177.584 -0.045 0.000 1.164 107 A CA 2.270 54.287 52.037 -0.033 0.000 0.644 107 A CB -0.399 18.585 19.000 -0.027 0.000 0.805 107 A HN 1.514 nan 8.150 nan 0.000 0.449 108 N N 1.034 119.702 118.700 -0.052 0.000 2.216 108 N HA -0.005 4.729 4.740 -0.011 0.000 0.183 108 N C 1.664 177.129 175.510 -0.075 0.000 1.017 108 N CA 1.713 54.721 53.050 -0.069 0.000 0.861 108 N CB -0.962 37.476 38.487 -0.081 0.000 0.986 108 N HN 0.332 nan 8.380 nan 0.000 0.428 109 A N 1.489 124.269 122.820 -0.066 0.000 1.877 109 A HA 0.001 4.315 4.320 -0.011 0.000 0.216 109 A C 2.422 179.971 177.584 -0.059 0.000 1.186 109 A CA 1.205 53.203 52.037 -0.066 0.000 0.620 109 A CB -0.838 18.132 19.000 -0.049 0.000 0.822 109 A HN 0.277 nan 8.150 nan 0.000 0.443 110 I N -0.959 119.585 120.570 -0.043 0.000 2.142 110 I HA -0.231 3.932 4.170 -0.011 0.000 0.240 110 I C 2.451 178.540 176.117 -0.046 0.000 1.078 110 I CA 1.400 62.682 61.300 -0.029 0.000 1.343 110 I CB -0.306 37.684 38.000 -0.016 0.000 1.046 110 I HN 0.402 nan 8.210 nan 0.000 0.405 111 L N 1.196 122.382 121.223 -0.062 0.000 2.083 111 L HA -0.090 4.244 4.340 -0.011 0.000 0.209 111 L C 2.348 179.147 176.870 -0.118 0.000 1.083 111 L CA 2.138 56.925 54.840 -0.088 0.000 0.752 111 L CB -1.146 40.858 42.059 -0.092 0.000 0.899 111 L HN 0.216 nan 8.230 nan 0.000 0.433 112 G N -0.878 107.856 108.800 -0.108 0.000 2.513 112 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.219 112 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.219 112 G C 1.484 176.312 174.900 -0.119 0.000 1.160 112 G CA 1.348 46.380 45.100 -0.114 0.000 0.767 112 G HN 0.358 nan 8.290 nan 0.000 0.571 113 V N 0.418 120.257 119.914 -0.124 0.000 2.453 113 V HA -0.131 3.983 4.120 -0.011 0.000 0.247 113 V C 2.956 178.974 176.094 -0.126 0.000 1.048 113 V CA 2.016 64.211 62.300 -0.175 0.000 1.049 113 V CB -0.298 31.390 31.823 -0.225 0.000 0.672 113 V HN 0.469 nan 8.190 nan 0.000 0.457 114 S N -0.075 115.580 115.700 -0.074 0.000 2.353 114 S HA -0.163 4.301 4.470 -0.011 0.000 0.222 114 S C 1.917 176.473 174.600 -0.073 0.000 1.035 114 S CA 1.851 60.030 58.200 -0.035 0.000 1.025 114 S CB -0.289 62.887 63.200 -0.040 0.000 0.902 114 S HN 0.512 nan 8.310 nan 0.000 0.440 115 L N 0.770 121.890 121.223 -0.172 0.000 2.109 115 L HA 0.035 4.368 4.340 -0.011 0.000 0.207 115 L C 2.916 179.728 176.870 -0.096 0.000 1.086 115 L CA 1.035 55.704 54.840 -0.285 0.000 0.760 115 L CB -0.715 41.003 42.059 -0.569 0.000 0.910 115 L HN 0.388 nan 8.230 nan 0.000 0.437 116 A N 0.351 123.132 122.820 -0.064 0.000 1.933 116 A HA -0.149 4.165 4.320 -0.011 0.000 0.218 116 A C 2.562 180.155 177.584 0.016 0.000 1.175 116 A CA 1.620 53.664 52.037 0.012 0.000 0.628 116 A CB -0.604 18.396 19.000 0.001 0.000 0.814 116 A HN 0.383 nan 8.150 nan 0.000 0.444 117 A N 0.493 123.307 122.820 -0.010 0.000 1.908 117 A HA -0.149 4.165 4.320 -0.011 0.000 0.218 117 A C 2.526 180.119 177.584 0.016 0.000 1.181 117 A CA 2.505 54.554 52.037 0.021 0.000 0.627 117 A CB -1.030 18.026 19.000 0.094 0.000 0.818 117 A HN 1.063 nan 8.150 nan 0.000 0.445 118 S N -0.223 115.528 115.700 0.084 0.000 2.402 118 S HA -0.162 4.302 4.470 -0.011 0.000 0.229 118 S C 1.981 176.621 174.600 0.066 0.000 1.021 118 S CA 1.103 59.415 58.200 0.187 0.000 0.974 118 S CB -0.448 62.956 63.200 0.341 0.000 0.800 118 S HN 0.636 nan 8.310 nan 0.000 0.484 119 R N 1.393 121.910 120.500 0.028 0.000 2.073 119 R HA 0.146 4.480 4.340 -0.011 0.000 0.229 119 R C 2.813 178.794 176.300 -0.533 0.000 1.120 119 R CA 1.187 57.240 56.100 -0.077 0.000 0.967 119 R CB -0.834 29.529 30.300 0.106 0.000 0.862 119 R HN 0.565 nan 8.270 nan 0.000 0.436 120 A N 1.623 124.036 122.820 -0.678 0.000 1.902 120 A HA -0.115 4.199 4.320 -0.011 0.000 0.217 120 A C 2.420 179.611 177.584 -0.654 0.000 1.181 120 A CA 1.701 53.069 52.037 -1.114 0.000 0.623 120 A CB -0.604 18.116 19.000 -0.467 0.000 0.818 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 A N -0.002 122.557 122.820 -0.435 0.000 1.883 121 A HA 0.106 4.420 4.320 -0.011 0.000 0.217 121 A C 2.547 179.774 177.584 -0.594 0.000 1.186 121 A CA 2.339 54.093 52.037 -0.472 0.000 0.624 121 A CB -1.184 17.504 19.000 -0.519 0.000 0.822 121 A HN 1.153 nan 8.150 nan 0.000 0.444 122 A N -0.222 122.229 122.820 -0.616 0.000 1.917 122 A HA 0.071 4.384 4.320 -0.011 0.000 0.219 122 A C 2.504 179.926 177.584 -0.269 0.000 1.182 122 A CA 2.425 54.230 52.037 -0.386 0.000 0.633 122 A CB -1.029 17.855 19.000 -0.193 0.000 0.819 122 A HN 1.128 nan 8.150 nan 0.000 0.448 123 A N -0.613 122.013 122.820 -0.323 0.000 1.898 123 A HA -0.157 4.157 4.320 -0.011 0.000 0.216 123 A C 2.036 179.536 177.584 -0.141 0.000 1.181 123 A CA 1.710 53.631 52.037 -0.193 0.000 0.620 123 A CB -0.552 18.322 19.000 -0.211 0.000 0.819 123 A HN 0.672 nan 8.150 nan 0.000 0.442 124 E N 0.094 120.174 120.200 -0.199 0.000 2.085 124 E HA -0.228 4.116 4.350 -0.011 0.000 0.194 124 E C 1.618 178.157 176.600 -0.100 0.000 0.994 124 E CA 1.514 57.840 56.400 -0.123 0.000 0.801 124 E CB -0.097 29.522 29.700 -0.134 0.000 0.743 124 E HN 0.612 nan 8.360 nan 0.000 0.453 125 K N 0.166 120.485 120.400 -0.136 0.000 2.459 125 K HA -0.030 4.283 4.320 -0.011 0.000 0.193 125 K C 0.521 177.081 176.600 -0.067 0.000 1.030 125 K CA 0.421 56.653 56.287 -0.093 0.000 1.026 125 K CB 0.074 32.512 32.500 -0.103 0.000 0.809 125 K HN 0.072 nan 8.250 nan 0.000 0.504 126 N N 0.556 119.214 118.700 -0.070 0.000 2.740 126 N HA -0.150 4.584 4.740 -0.011 0.000 0.248 126 N C -1.115 174.361 175.510 -0.056 0.000 1.062 126 N CA 0.870 53.892 53.050 -0.048 0.000 0.704 126 N CB -1.284 37.187 38.487 -0.026 0.000 0.968 126 N HN 0.128 nan 8.380 nan 0.000 0.547 127 V N -3.089 116.774 119.914 -0.084 0.000 2.914 127 V HA 0.906 5.019 4.120 -0.011 0.000 0.314 127 V C -2.236 173.756 176.094 -0.169 0.000 1.084 127 V CA -1.997 60.236 62.300 -0.111 0.000 0.963 127 V CB 1.963 33.733 31.823 -0.089 0.000 1.025 127 V HN -0.042 nan 8.190 nan 0.000 0.432 128 P HA 0.201 nan 4.420 nan 0.000 0.270 128 P C 0.678 177.732 177.300 -0.410 0.000 1.223 128 P CA -0.339 62.527 63.100 -0.389 0.000 0.785 128 P CB 0.639 31.908 31.700 -0.719 0.000 0.923 129 L N 2.930 124.005 121.223 -0.246 0.000 2.012 129 L HA -0.223 4.110 4.340 -0.011 0.000 0.210 129 L C 2.287 179.079 176.870 -0.130 0.000 1.073 129 L CA 1.963 56.736 54.840 -0.111 0.000 0.748 129 L CB -1.874 40.161 42.059 -0.039 0.000 0.891 129 L HN 0.505 nan 8.230 nan 0.000 0.431 130 Y N -1.049 119.213 120.300 -0.062 0.000 2.256 130 Y HA -0.191 4.353 4.550 -0.010 0.000 0.288 130 Y C 2.414 178.338 175.900 0.040 0.000 1.155 130 Y CA 1.667 59.730 58.100 -0.061 0.000 1.203 130 Y CB -1.144 37.248 38.460 -0.113 0.000 0.980 130 Y HN 0.119 nan 8.280 nan 0.000 0.530 131 K N 0.469 120.649 120.400 -0.366 0.000 2.025 131 K HA -0.248 4.066 4.320 -0.011 0.000 0.207 131 K C 2.241 178.873 176.600 0.053 0.000 1.049 131 K CA 1.782 58.049 56.287 -0.033 0.000 0.933 131 K CB -0.849 31.549 32.500 -0.169 0.000 0.714 131 K HN 0.705 nan 8.250 nan 0.000 0.438 132 H N 0.696 119.714 119.070 -0.087 0.000 2.353 132 H HA -0.080 4.470 4.556 -0.010 0.000 0.300 132 H C 2.146 177.481 175.328 0.011 0.000 1.090 132 H CA 1.521 57.546 56.048 -0.037 0.000 1.327 132 H CB 0.115 29.843 29.762 -0.057 0.000 1.383 132 H HN 0.124 nan 8.280 nan 0.000 0.508 133 L N 0.333 121.491 121.223 -0.109 0.000 2.093 133 L HA -0.131 4.202 4.340 -0.011 0.000 0.208 133 L C 3.169 180.010 176.870 -0.048 0.000 1.085 133 L CA 0.837 55.606 54.840 -0.118 0.000 0.755 133 L CB -0.626 41.407 42.059 -0.043 0.000 0.904 133 L HN 0.300 nan 8.230 nan 0.000 0.435 134 A N 0.348 123.196 122.820 0.045 0.000 1.892 134 A HA -0.267 4.046 4.320 -0.011 0.000 0.218 134 A C 1.916 179.495 177.584 -0.008 0.000 1.188 134 A CA 2.217 54.288 52.037 0.057 0.000 0.631 134 A CB -0.605 18.488 19.000 0.155 0.000 0.822 134 A HN 0.368 nan 8.150 nan 0.000 0.447 135 D N 0.141 120.527 120.400 -0.024 0.000 2.092 135 D HA -0.149 4.484 4.640 -0.011 0.000 0.193 135 D C 1.951 178.210 176.300 -0.069 0.000 0.994 135 D CA 1.300 55.279 54.000 -0.035 0.000 0.828 135 D CB -0.503 40.295 40.800 -0.002 0.000 0.963 135 D HN 0.466 nan 8.370 nan 0.000 0.450 136 L N 0.784 121.915 121.223 -0.153 0.000 2.079 136 L HA -0.148 4.185 4.340 -0.011 0.000 0.210 136 L C 2.251 179.092 176.870 -0.049 0.000 1.081 136 L CA 1.484 56.248 54.840 -0.125 0.000 0.752 136 L CB -0.475 41.463 42.059 -0.201 0.000 0.896 136 L HN 0.087 nan 8.230 nan 0.000 0.433 137 S N -2.103 113.579 115.700 -0.030 0.000 2.575 137 S HA 0.029 4.493 4.470 -0.011 0.000 0.215 137 S C 0.753 175.362 174.600 0.015 0.000 0.966 137 S CA -0.381 57.827 58.200 0.013 0.000 0.911 137 S CB 0.132 63.361 63.200 0.047 0.000 0.780 137 S HN 0.256 nan 8.310 nan 0.000 0.514 138 K N 1.148 121.543 120.400 -0.008 0.000 3.035 138 K HA -0.114 4.200 4.320 -0.011 0.000 0.262 138 K C -0.545 176.038 176.600 -0.028 0.000 1.024 138 K CA 0.662 56.939 56.287 -0.017 0.000 0.748 138 K CB -2.841 29.653 32.500 -0.009 0.000 1.247 138 K HN 0.553 nan 8.250 nan 0.000 0.482 139 S N 0.610 116.289 115.700 -0.036 0.000 2.632 139 S HA 0.249 4.712 4.470 -0.011 0.000 0.271 139 S C 0.568 175.091 174.600 -0.128 0.000 1.260 139 S CA -0.823 57.336 58.200 -0.068 0.000 1.010 139 S CB 1.914 65.089 63.200 -0.041 0.000 0.965 139 S HN 0.303 nan 8.310 nan 0.000 0.534 140 K N 1.152 121.458 120.400 -0.156 0.000 2.368 140 K HA 0.132 4.446 4.320 -0.011 0.000 0.282 140 K C 0.345 176.756 176.600 -0.314 0.000 1.035 140 K CA 0.051 56.227 56.287 -0.185 0.000 0.973 140 K CB 0.238 32.648 32.500 -0.150 0.000 0.957 140 K HN 0.747 nan 8.250 nan 0.000 0.474 141 T N -0.438 113.898 114.554 -0.364 0.000 3.331 141 T HA 0.148 4.491 4.350 -0.011 0.000 0.282 141 T C -0.570 173.916 174.700 -0.357 0.000 1.010 141 T CA -0.502 61.185 62.100 -0.689 0.000 0.928 141 T CB -0.229 68.233 68.868 -0.677 0.000 1.154 141 T HN 0.383 nan 8.240 nan 0.000 0.516 142 S N 0.896 116.479 115.700 -0.195 0.000 2.488 142 S HA 0.491 4.954 4.470 -0.011 0.000 0.151 142 S C -3.069 171.501 174.600 -0.050 0.000 1.401 142 S CA -0.952 57.205 58.200 -0.072 0.000 1.221 142 S CB 1.068 64.239 63.200 -0.048 0.000 1.407 142 S HN 0.316 nan 8.310 nan 0.000 0.406 143 P HA 0.499 nan 4.420 nan 0.000 0.284 143 P C -0.762 176.516 177.300 -0.037 0.000 1.287 143 P CA -0.701 62.407 63.100 0.012 0.000 0.824 143 P CB 0.756 32.491 31.700 0.058 0.000 1.180 144 Y N -1.096 119.202 120.300 -0.003 0.000 2.357 144 Y HA 0.280 4.824 4.550 -0.011 0.000 0.340 144 Y C 0.763 176.648 175.900 -0.025 0.000 1.260 144 Y CA 0.162 58.252 58.100 -0.017 0.000 1.425 144 Y CB 0.599 39.039 38.460 -0.033 0.000 1.326 144 Y HN -0.056 nan 8.280 nan 0.000 0.580 145 V N 4.013 124.012 119.914 0.142 0.000 2.444 145 V HA 0.299 4.412 4.120 -0.011 0.000 0.294 145 V C -0.447 175.683 176.094 0.061 0.000 1.022 145 V CA -0.998 61.345 62.300 0.072 0.000 0.850 145 V CB 1.327 33.159 31.823 0.016 0.000 0.992 145 V HN 0.507 nan 8.190 nan 0.000 0.426 146 L N 7.750 129.021 121.223 0.080 0.000 2.350 146 L HA 0.500 4.834 4.340 -0.011 0.000 0.275 146 L C -2.103 174.856 176.870 0.149 0.000 1.099 146 L CA -1.497 53.397 54.840 0.090 0.000 0.808 146 L CB 1.450 43.613 42.059 0.173 0.000 1.149 146 L HN 0.421 nan 8.230 nan 0.000 0.442 147 P HA 0.146 nan 4.420 nan 0.000 0.286 147 P C -0.725 176.795 177.300 0.367 0.000 1.261 147 P CA -0.443 62.766 63.100 0.181 0.000 0.821 147 P CB 1.475 33.268 31.700 0.155 0.000 1.013 148 V N 4.682 124.691 119.914 0.159 0.000 2.521 148 V HA 0.107 4.220 4.120 -0.011 0.000 0.286 148 V C -1.697 174.547 176.094 0.249 0.000 1.034 148 V CA -1.063 61.358 62.300 0.202 0.000 1.045 148 V CB 0.103 31.895 31.823 -0.051 0.000 0.974 148 V HN 0.581 nan 8.190 nan 0.000 0.480 149 P HA 0.260 nan 4.420 nan 0.000 0.287 149 P C -0.824 176.461 177.300 -0.025 0.000 1.294 149 P CA -0.291 62.909 63.100 0.166 0.000 0.776 149 P CB 0.370 32.151 31.700 0.135 0.000 0.889 150 F N 3.624 123.541 119.950 -0.056 0.000 2.423 150 F HA 0.245 4.763 4.527 -0.014 0.000 0.356 150 F C 0.815 176.571 175.800 -0.073 0.000 1.170 150 F CA -0.357 57.590 58.000 -0.089 0.000 1.163 150 F CB 0.236 39.170 39.000 -0.111 0.000 1.318 150 F HN 0.033 nan 8.300 nan 0.000 0.569 151 L N 3.462 124.677 121.223 -0.014 0.000 2.265 151 L HA 0.247 4.580 4.340 -0.011 0.000 0.288 151 L C 0.235 177.130 176.870 0.041 0.000 1.058 151 L CA -0.631 54.202 54.840 -0.012 0.000 0.809 151 L CB 0.756 42.776 42.059 -0.066 0.000 1.179 151 L HN 0.468 nan 8.230 nan 0.000 0.429 152 N N 1.653 120.391 118.700 0.064 0.000 2.483 152 N HA 0.150 4.883 4.740 -0.011 0.000 0.264 152 N C 0.603 176.210 175.510 0.162 0.000 1.197 152 N CA -0.152 52.968 53.050 0.117 0.000 0.927 152 N CB 1.222 39.788 38.487 0.131 0.000 1.065 152 N HN 0.456 nan 8.380 nan 0.000 0.461 153 V N 1.475 121.494 119.914 0.176 0.000 3.371 153 V HA 0.453 4.566 4.120 -0.011 0.000 0.246 153 V C 0.181 176.341 176.094 0.110 0.000 1.303 153 V CA 0.078 62.489 62.300 0.186 0.000 1.156 153 V CB -0.446 31.452 31.823 0.124 0.000 0.929 153 V HN 0.484 nan 8.190 nan 0.000 0.459 154 L N 1.095 122.395 121.223 0.128 0.000 2.505 154 L HA 0.661 4.995 4.340 -0.011 0.000 0.259 154 L C -1.895 175.094 176.870 0.199 0.000 0.952 154 L CA -0.280 54.604 54.840 0.073 0.000 0.840 154 L CB 2.456 44.472 42.059 -0.072 0.000 1.358 154 L HN 0.340 nan 8.230 nan 0.000 0.409 155 N N 2.009 120.796 118.700 0.145 0.000 2.240 155 N HA 0.835 5.569 4.740 -0.011 0.000 0.302 155 N C -0.457 175.167 175.510 0.190 0.000 1.106 155 N CA -0.348 52.837 53.050 0.224 0.000 0.778 155 N CB 2.240 40.836 38.487 0.181 0.000 1.431 155 N HN 0.720 nan 8.380 nan 0.000 0.479 156 G N -0.829 108.133 108.800 0.270 0.000 3.252 156 G HA2 0.727 4.680 3.960 -0.011 0.000 0.181 156 G HA3 0.727 4.680 3.960 -0.011 0.000 0.181 156 G C 0.270 175.292 174.900 0.203 0.000 1.187 156 G CA -0.212 45.005 45.100 0.195 0.000 0.886 156 G HN 0.805 nan 8.290 nan 0.000 0.615 157 G N -0.452 108.467 108.800 0.198 0.000 2.566 157 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.280 157 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.280 157 G C 1.410 176.422 174.900 0.186 0.000 1.225 157 G CA 0.937 46.221 45.100 0.307 0.000 0.966 157 G HN 1.443 nan 8.290 nan 0.000 0.560 158 S N 0.693 116.482 115.700 0.147 0.000 2.500 158 S HA -0.039 4.424 4.470 -0.011 0.000 0.239 158 S C 1.352 175.839 174.600 -0.188 0.000 0.989 158 S CA 1.570 59.738 58.200 -0.052 0.000 0.951 158 S CB -0.271 62.809 63.200 -0.199 0.000 0.759 158 S HN 0.591 nan 8.310 nan 0.000 0.523 159 H N 0.147 119.282 119.070 0.109 0.000 2.505 159 H HA 0.641 5.190 4.556 -0.011 0.000 0.286 159 H C 0.338 175.692 175.328 0.043 0.000 1.072 159 H CA 0.181 56.271 56.048 0.070 0.000 1.141 159 H CB 0.067 29.872 29.762 0.073 0.000 1.550 159 H HN 0.322 nan 8.280 nan 0.000 0.547 160 A N -0.596 122.281 122.820 0.095 0.000 2.604 160 A HA 0.553 4.867 4.320 -0.011 0.000 0.295 160 A C 1.037 178.610 177.584 -0.018 0.000 1.067 160 A CA -0.120 51.938 52.037 0.035 0.000 0.683 160 A CB 0.715 19.730 19.000 0.026 0.000 1.281 160 A HN 0.176 nan 8.150 nan 0.000 0.407 161 G N 0.191 108.972 108.800 -0.032 0.000 2.985 161 G HA2 0.424 4.377 3.960 -0.011 0.000 0.209 161 G HA3 0.424 4.377 3.960 -0.011 0.000 0.209 161 G C 0.699 175.561 174.900 -0.063 0.000 1.165 161 G CA 0.871 45.943 45.100 -0.046 0.000 0.776 161 G HN 1.211 nan 8.290 nan 0.000 0.541 162 G N -0.763 107.993 108.800 -0.073 0.000 2.535 162 G HA2 0.438 4.391 3.960 -0.011 0.000 0.282 162 G HA3 0.438 4.391 3.960 -0.011 0.000 0.282 162 G C 1.207 176.046 174.900 -0.102 0.000 1.350 162 G CA 0.279 45.334 45.100 -0.075 0.000 1.039 162 G HN 0.280 nan 8.290 nan 0.000 0.509 163 A N -1.128 121.638 122.820 -0.091 0.000 2.119 163 A HA 0.214 4.528 4.320 -0.011 0.000 0.216 163 A C 1.337 178.847 177.584 -0.124 0.000 1.152 163 A CA 0.113 52.080 52.037 -0.117 0.000 0.708 163 A CB -0.468 18.485 19.000 -0.078 0.000 0.805 163 A HN 0.639 nan 8.150 nan 0.000 0.460 164 L N 0.459 121.636 121.223 -0.077 0.000 2.628 164 L HA 0.182 4.516 4.340 -0.011 0.000 0.274 164 L C 1.303 178.178 176.870 0.008 0.000 1.209 164 L CA 0.572 55.397 54.840 -0.024 0.000 0.930 164 L CB 0.215 42.275 42.059 0.002 0.000 1.183 164 L HN 0.222 nan 8.230 nan 0.000 0.492 165 A N 6.142 128.963 122.820 0.002 0.000 1.975 165 A HA 0.180 4.493 4.320 -0.011 0.000 0.215 165 A C 0.953 178.680 177.584 0.239 0.000 1.170 165 A CA 0.267 52.358 52.037 0.088 0.000 0.656 165 A CB -0.398 18.382 19.000 -0.367 0.000 0.821 165 A HN 0.663 nan 8.150 nan 0.000 0.449 166 L N -0.078 121.253 121.223 0.180 0.000 2.439 166 L HA 0.104 4.437 4.340 -0.011 0.000 0.269 166 L C 1.515 178.511 176.870 0.209 0.000 1.179 166 L CA -0.141 54.809 54.840 0.183 0.000 0.828 166 L CB 0.639 42.724 42.059 0.044 0.000 1.106 166 L HN 0.490 nan 8.230 nan 0.000 0.467 167 Q N 1.315 121.182 119.800 0.111 0.000 2.178 167 Q HA 0.085 4.419 4.340 -0.011 0.000 0.195 167 Q C -0.214 175.879 176.000 0.155 0.000 0.960 167 Q CA 0.668 56.569 55.803 0.164 0.000 0.843 167 Q CB 0.595 29.419 28.738 0.143 0.000 0.927 167 Q HN 0.667 nan 8.270 nan 0.000 0.487 168 E N -0.276 119.912 120.200 -0.021 0.000 2.199 168 E HA 0.368 4.711 4.350 -0.011 0.000 0.269 168 E C -1.588 174.867 176.600 -0.243 0.000 0.899 168 E CA -0.480 55.924 56.400 0.006 0.000 0.772 168 E CB 1.709 31.425 29.700 0.027 0.000 1.155 168 E HN 0.059 nan 8.360 nan 0.000 0.408 169 F N 2.437 122.407 119.950 0.034 0.000 2.460 169 F HA 0.453 4.972 4.527 -0.013 0.000 0.341 169 F C -0.062 175.757 175.800 0.031 0.000 1.130 169 F CA -0.611 57.397 58.000 0.013 0.000 0.962 169 F CB 1.164 40.154 39.000 -0.018 0.000 1.171 169 F HN 0.180 nan 8.300 nan 0.000 0.436 170 M N 4.931 124.621 119.600 0.150 0.000 2.602 170 M HA 0.625 5.098 4.480 -0.011 0.000 0.312 170 M C -0.737 175.594 176.300 0.053 0.000 1.181 170 M CA -0.919 54.451 55.300 0.117 0.000 0.910 170 M CB 2.836 35.535 32.600 0.164 0.000 1.723 170 M HN 0.490 nan 8.290 nan 0.000 0.459 171 I N -0.239 120.323 120.570 -0.014 0.000 2.460 171 I HA 0.936 5.100 4.170 -0.011 0.000 0.298 171 I C -0.705 175.236 176.117 -0.292 0.000 0.989 171 I CA -0.783 60.453 61.300 -0.106 0.000 1.173 171 I CB 1.860 39.828 38.000 -0.053 0.000 1.338 171 I HN 0.690 nan 8.210 nan 0.000 0.456 172 A N 5.750 128.311 122.820 -0.431 0.000 2.363 172 A HA 0.719 5.033 4.320 -0.011 0.000 0.296 172 A C -2.626 174.734 177.584 -0.374 0.000 1.237 172 A CA -1.529 50.085 52.037 -0.705 0.000 0.773 172 A CB 0.637 18.786 19.000 -1.418 0.000 1.153 172 A HN 0.600 nan 8.150 nan 0.000 0.473 173 P HA 0.094 nan 4.420 nan 0.000 0.226 173 P C 1.212 178.529 177.300 0.028 0.000 1.783 173 P CA 0.198 63.228 63.100 -0.118 0.000 0.980 173 P CB -0.214 31.390 31.700 -0.159 0.000 1.967 174 T N -3.180 111.366 114.554 -0.013 0.000 2.929 174 T HA -0.093 4.251 4.350 -0.011 0.000 0.271 174 T C 1.912 176.712 174.700 0.165 0.000 1.085 174 T CA 1.302 63.453 62.100 0.084 0.000 1.125 174 T CB -0.777 68.138 68.868 0.079 0.000 0.874 174 T HN 0.249 nan 8.240 nan 0.000 0.494 175 G N 0.809 109.675 108.800 0.111 0.000 2.985 175 G HA2 0.494 4.448 3.960 -0.011 0.000 0.209 175 G HA3 0.494 4.448 3.960 -0.011 0.000 0.209 175 G C 0.594 175.554 174.900 0.100 0.000 1.165 175 G CA 0.047 45.208 45.100 0.101 0.000 0.776 175 G HN 0.839 nan 8.290 nan 0.000 0.541 176 A N 0.153 123.039 122.820 0.110 0.000 2.366 176 A HA 0.571 4.884 4.320 -0.011 0.000 0.249 176 A C 1.285 178.927 177.584 0.097 0.000 1.084 176 A CA -0.251 51.781 52.037 -0.009 0.000 0.794 176 A CB 0.696 19.549 19.000 -0.245 0.000 1.034 176 A HN 0.100 nan 8.150 nan 0.000 0.491 177 K N -0.192 120.197 120.400 -0.019 0.000 2.352 177 K HA 0.095 4.408 4.320 -0.011 0.000 0.194 177 K C 0.475 177.084 176.600 0.015 0.000 1.038 177 K CA 1.251 57.582 56.287 0.073 0.000 1.023 177 K CB 0.107 32.630 32.500 0.040 0.000 0.840 177 K HN 0.915 nan 8.250 nan 0.000 0.519 178 T N -3.336 111.049 114.554 -0.282 0.000 2.883 178 T HA 0.335 4.679 4.350 -0.011 0.000 0.296 178 T C 0.599 174.798 174.700 -0.834 0.000 1.117 178 T CA -0.845 61.061 62.100 -0.324 0.000 1.006 178 T CB 1.026 69.809 68.868 -0.142 0.000 1.191 178 T HN -0.072 nan 8.240 nan 0.000 0.508 179 F N 1.614 121.184 119.950 -0.632 0.000 2.134 179 F HA 0.124 4.644 4.527 -0.011 0.000 0.299 179 F C 2.570 178.154 175.800 -0.360 0.000 1.097 179 F CA 1.897 59.577 58.000 -0.533 0.000 1.264 179 F CB -0.780 38.152 39.000 -0.113 0.000 1.001 179 F HN 0.798 nan 8.300 nan 0.000 0.479 180 A N -0.057 122.662 122.820 -0.169 0.000 1.908 180 A HA -0.281 4.033 4.320 -0.011 0.000 0.218 180 A C 2.281 179.682 177.584 -0.304 0.000 1.181 180 A CA 1.985 53.913 52.037 -0.182 0.000 0.627 180 A CB -1.058 17.906 19.000 -0.060 0.000 0.818 180 A HN 0.587 nan 8.150 nan 0.000 0.445 181 E N -0.175 119.828 120.200 -0.328 0.000 2.072 181 E HA -0.091 4.252 4.350 -0.011 0.000 0.191 181 E C 2.174 178.533 176.600 -0.402 0.000 0.985 181 E CA 0.921 57.139 56.400 -0.304 0.000 0.801 181 E CB -0.260 29.290 29.700 -0.249 0.000 0.750 181 E HN 0.515 nan 8.360 nan 0.000 0.452 182 A N 1.321 123.786 122.820 -0.591 0.000 1.883 182 A HA -0.201 4.113 4.320 -0.011 0.000 0.217 182 A C 2.143 179.419 177.584 -0.513 0.000 1.186 182 A CA 1.435 53.129 52.037 -0.572 0.000 0.624 182 A CB -0.699 17.854 19.000 -0.745 0.000 0.822 182 A HN 0.378 nan 8.150 nan 0.000 0.444 183 L N -0.268 120.566 121.223 -0.648 0.000 2.093 183 L HA -0.066 4.267 4.340 -0.011 0.000 0.208 183 L C 2.456 179.154 176.870 -0.286 0.000 1.085 183 L CA 2.236 56.783 54.840 -0.488 0.000 0.755 183 L CB -0.696 41.043 42.059 -0.533 0.000 0.904 183 L HN 0.521 nan 8.230 nan 0.000 0.435 184 R N 0.271 120.618 120.500 -0.255 0.000 2.070 184 R HA -0.182 4.151 4.340 -0.011 0.000 0.232 184 R C 2.416 178.626 176.300 -0.151 0.000 1.138 184 R CA 2.416 58.425 56.100 -0.152 0.000 0.936 184 R CB -0.605 29.621 30.300 -0.123 0.000 0.839 184 R HN 0.596 nan 8.270 nan 0.000 0.429 185 I N -1.699 118.710 120.570 -0.268 0.000 2.286 185 I HA -0.005 4.158 4.170 -0.011 0.000 0.248 185 I C 2.178 178.130 176.117 -0.274 0.000 1.115 185 I CA 1.837 62.872 61.300 -0.443 0.000 1.392 185 I CB -1.046 36.400 38.000 -0.925 0.000 1.065 185 I HN 0.233 nan 8.210 nan 0.000 0.418 186 G N 1.640 110.299 108.800 -0.235 0.000 2.440 186 G HA2 -0.331 3.623 3.960 -0.011 0.000 0.218 186 G HA3 -0.331 3.623 3.960 -0.011 0.000 0.218 186 G C 1.828 176.684 174.900 -0.073 0.000 1.154 186 G CA 1.428 46.439 45.100 -0.149 0.000 0.767 186 G HN 0.613 nan 8.290 nan 0.000 0.552 187 S N 0.502 116.150 115.700 -0.087 0.000 2.382 187 S HA -0.070 4.393 4.470 -0.011 0.000 0.228 187 S C 2.001 176.649 174.600 0.081 0.000 1.027 187 S CA 1.706 59.875 58.200 -0.052 0.000 0.991 187 S CB -0.323 62.865 63.200 -0.021 0.000 0.823 187 S HN 0.567 nan 8.310 nan 0.000 0.469 188 E N 0.708 120.982 120.200 0.124 0.000 2.072 188 E HA -0.058 4.286 4.350 -0.011 0.000 0.191 188 E C 2.147 178.855 176.600 0.179 0.000 0.985 188 E CA 1.277 57.802 56.400 0.208 0.000 0.801 188 E CB -0.300 29.543 29.700 0.239 0.000 0.750 188 E HN 0.424 nan 8.360 nan 0.000 0.452 189 V N 0.689 120.690 119.914 0.146 0.000 2.358 189 V HA -0.274 3.839 4.120 -0.011 0.000 0.246 189 V C 2.007 178.143 176.094 0.071 0.000 1.047 189 V CA 1.863 64.231 62.300 0.114 0.000 1.035 189 V CB -0.592 31.287 31.823 0.093 0.000 0.658 189 V HN 0.325 nan 8.190 nan 0.000 0.452 190 Y N 1.168 121.421 120.300 -0.078 0.000 2.081 190 Y HA -0.355 4.188 4.550 -0.012 0.000 0.280 190 Y C 2.589 178.406 175.900 -0.138 0.000 1.163 190 Y CA 2.445 60.455 58.100 -0.149 0.000 1.135 190 Y CB -0.511 37.791 38.460 -0.263 0.000 0.970 190 Y HN 0.416 nan 8.280 nan 0.000 0.498 191 H N -1.246 117.884 119.070 0.100 0.000 2.357 191 H HA -0.127 4.423 4.556 -0.010 0.000 0.301 191 H C 2.123 177.416 175.328 -0.059 0.000 1.082 191 H CA 1.469 57.519 56.048 0.003 0.000 1.342 191 H CB -0.326 29.488 29.762 0.087 0.000 1.389 191 H HN 0.423 nan 8.280 nan 0.000 0.511 192 N N 0.322 119.074 118.700 0.086 0.000 2.069 192 N HA -0.174 4.559 4.740 -0.011 0.000 0.191 192 N C 1.858 177.354 175.510 -0.025 0.000 1.031 192 N CA 0.893 53.961 53.050 0.031 0.000 0.852 192 N CB -0.061 38.449 38.487 0.038 0.000 1.018 192 N HN 0.208 nan 8.380 nan 0.000 0.423 193 L N 1.096 122.275 121.223 -0.072 0.000 2.046 193 L HA -0.133 4.200 4.340 -0.011 0.000 0.208 193 L C 2.194 178.976 176.870 -0.146 0.000 1.077 193 L CA 1.669 56.444 54.840 -0.109 0.000 0.747 193 L CB -0.436 41.537 42.059 -0.143 0.000 0.896 193 L HN 0.133 nan 8.230 nan 0.000 0.432 194 K N -0.684 119.569 120.400 -0.244 0.000 2.057 194 K HA -0.178 4.135 4.320 -0.011 0.000 0.207 194 K C 2.257 178.811 176.600 -0.077 0.000 1.049 194 K CA 1.605 57.764 56.287 -0.214 0.000 0.931 194 K CB -0.215 32.104 32.500 -0.301 0.000 0.714 194 K HN 0.592 nan 8.250 nan 0.000 0.440 195 S N 0.687 116.363 115.700 -0.040 0.000 2.368 195 S HA -0.139 4.325 4.470 -0.011 0.000 0.224 195 S C 2.059 176.656 174.600 -0.006 0.000 1.029 195 S CA 0.996 59.190 58.200 -0.010 0.000 0.988 195 S CB -0.590 62.611 63.200 0.003 0.000 0.838 195 S HN 0.325 nan 8.310 nan 0.000 0.462 196 L N 1.168 122.385 121.223 -0.009 0.000 2.046 196 L HA -0.104 4.230 4.340 -0.011 0.000 0.208 196 L C 3.025 179.920 176.870 0.040 0.000 1.077 196 L CA 1.701 56.543 54.840 0.003 0.000 0.747 196 L CB -1.166 40.894 42.059 0.002 0.000 0.896 196 L HN 0.394 nan 8.230 nan 0.000 0.432 197 T N -0.369 114.219 114.554 0.057 0.000 2.684 197 T HA -0.210 4.134 4.350 -0.011 0.000 0.267 197 T C 1.861 176.657 174.700 0.160 0.000 1.036 197 T CA 1.394 63.587 62.100 0.156 0.000 1.148 197 T CB -0.093 68.789 68.868 0.023 0.000 0.863 197 T HN 0.315 nan 8.240 nan 0.000 0.436 198 K N 1.212 121.650 120.400 0.062 0.000 2.057 198 K HA -0.063 4.251 4.320 -0.011 0.000 0.207 198 K C 2.926 179.543 176.600 0.028 0.000 1.049 198 K CA 1.550 57.865 56.287 0.047 0.000 0.931 198 K CB -0.315 32.197 32.500 0.021 0.000 0.714 198 K HN 0.361 nan 8.250 nan 0.000 0.440 199 K N 1.941 122.345 120.400 0.006 0.000 2.032 199 K HA -0.166 4.147 4.320 -0.011 0.000 0.209 199 K C 2.057 178.618 176.600 -0.065 0.000 1.048 199 K CA 1.815 58.087 56.287 -0.025 0.000 0.927 199 K CB -0.581 31.901 32.500 -0.029 0.000 0.712 199 K HN 0.249 nan 8.250 nan 0.000 0.441 200 R N -2.146 118.291 120.500 -0.105 0.000 2.140 200 R HA 0.137 4.470 4.340 -0.011 0.000 0.213 200 R C 1.646 177.672 176.300 -0.457 0.000 1.059 200 R CA 1.198 57.107 56.100 -0.318 0.000 1.000 200 R CB 0.133 30.148 30.300 -0.475 0.000 0.910 200 R HN 0.616 nan 8.270 nan 0.000 0.455 201 Y N -0.541 119.739 120.300 -0.033 0.000 2.445 201 Y HA 0.356 4.899 4.550 -0.012 0.000 0.247 201 Y C 0.823 176.709 175.900 -0.024 0.000 1.129 201 Y CA 0.239 58.321 58.100 -0.031 0.000 1.251 201 Y CB 1.416 39.853 38.460 -0.037 0.000 1.176 201 Y HN 0.159 nan 8.280 nan 0.000 0.522 202 G N 0.112 108.963 108.800 0.084 0.000 2.619 202 G HA2 0.066 4.020 3.960 -0.011 0.000 0.686 202 G HA3 0.066 4.020 3.960 -0.011 0.000 0.686 202 G C 0.681 175.610 174.900 0.049 0.000 1.256 202 G CA -0.498 44.632 45.100 0.050 0.000 0.826 202 G HN 0.383 nan 8.290 nan 0.000 0.619 203 A N 0.464 123.301 122.820 0.029 0.000 1.892 203 A HA 0.044 4.358 4.320 -0.011 0.000 0.218 203 A C 2.884 180.484 177.584 0.026 0.000 1.188 203 A CA 3.507 55.559 52.037 0.024 0.000 0.631 203 A CB -1.016 17.994 19.000 0.017 0.000 0.822 203 A HN 2.400 nan 8.150 nan 0.000 0.447 204 S N 0.140 115.856 115.700 0.026 0.000 2.419 204 S HA 0.029 4.492 4.470 -0.011 0.000 0.235 204 S C 1.897 176.509 174.600 0.020 0.000 1.019 204 S CA 1.209 59.423 58.200 0.023 0.000 0.982 204 S CB -0.641 62.572 63.200 0.021 0.000 0.789 204 S HN 0.979 nan 8.310 nan 0.000 0.490 205 A N 1.407 124.243 122.820 0.028 0.000 2.172 205 A HA 0.336 4.649 4.320 -0.011 0.000 0.216 205 A C 2.144 179.725 177.584 -0.006 0.000 1.154 205 A CA 1.010 53.052 52.037 0.009 0.000 0.701 205 A CB -1.196 17.830 19.000 0.044 0.000 0.789 205 A HN 0.631 nan 8.150 nan 0.000 0.465 206 G N -0.314 108.491 108.800 0.008 0.000 2.712 206 G HA2 -0.024 3.930 3.960 -0.011 0.000 0.212 206 G HA3 -0.024 3.930 3.960 -0.011 0.000 0.212 206 G C 0.448 175.357 174.900 0.015 0.000 1.142 206 G CA -0.319 44.782 45.100 0.001 0.000 0.789 206 G HN 0.450 nan 8.290 nan 0.000 0.535 207 N N 0.557 119.268 118.700 0.019 0.000 2.479 207 N HA 0.252 4.985 4.740 -0.011 0.000 0.257 207 N C 0.287 175.817 175.510 0.033 0.000 1.232 207 N CA -0.032 53.036 53.050 0.029 0.000 0.920 207 N CB 1.851 40.353 38.487 0.025 0.000 1.105 207 N HN 0.120 nan 8.380 nan 0.000 0.444 208 V N -1.607 118.336 119.914 0.048 0.000 2.612 208 V HA 0.852 4.966 4.120 -0.011 0.000 0.301 208 V C 0.924 177.042 176.094 0.039 0.000 1.046 208 V CA -0.868 61.467 62.300 0.058 0.000 0.946 208 V CB 1.114 32.992 31.823 0.092 0.000 1.003 208 V HN 0.588 nan 8.190 nan 0.000 0.459 209 G N 1.391 110.210 108.800 0.032 0.000 2.535 209 G HA2 0.286 4.239 3.960 -0.011 0.000 0.282 209 G HA3 0.286 4.239 3.960 -0.011 0.000 0.282 209 G C 0.241 175.132 174.900 -0.015 0.000 1.350 209 G CA 0.014 45.116 45.100 0.003 0.000 1.039 209 G HN 0.773 nan 8.290 nan 0.000 0.509 210 D N -0.038 120.325 120.400 -0.063 0.000 2.158 210 D HA -0.127 4.507 4.640 -0.011 0.000 0.197 210 D C 2.126 178.393 176.300 -0.055 0.000 0.995 210 D CA 1.507 55.467 54.000 -0.067 0.000 0.846 210 D CB 0.179 40.907 40.800 -0.121 0.000 0.941 210 D HN 0.683 nan 8.370 nan 0.000 0.456 211 E N -0.668 119.501 120.200 -0.051 0.000 2.465 211 E HA 0.203 4.547 4.350 -0.011 0.000 0.195 211 E C 1.069 177.700 176.600 0.052 0.000 1.028 211 E CA 0.619 57.023 56.400 0.006 0.000 0.899 211 E CB 0.340 30.068 29.700 0.046 0.000 1.032 211 E HN 0.185 nan 8.360 nan 0.000 0.468 212 G N 0.389 109.217 108.800 0.045 0.000 2.175 212 G HA2 -0.229 3.725 3.960 -0.011 0.000 0.244 212 G HA3 -0.229 3.725 3.960 -0.011 0.000 0.244 212 G C 0.507 175.506 174.900 0.164 0.000 0.982 212 G CA -0.117 45.026 45.100 0.071 0.000 0.641 212 G HN 0.677 nan 8.290 nan 0.000 0.527 213 G N -0.672 108.218 108.800 0.149 0.000 2.528 213 G HA2 0.745 4.698 3.960 -0.011 0.000 0.289 213 G HA3 0.745 4.698 3.960 -0.011 0.000 0.289 213 G C 0.577 175.541 174.900 0.107 0.000 1.192 213 G CA 0.262 45.476 45.100 0.190 0.000 0.921 213 G HN 1.512 nan 8.290 nan 0.000 0.512 214 V N -2.098 117.842 119.914 0.045 0.000 3.083 214 V HA 0.760 4.874 4.120 -0.011 0.000 0.306 214 V C 0.550 176.628 176.094 -0.027 0.000 1.077 214 V CA -0.279 62.011 62.300 -0.017 0.000 1.073 214 V CB 1.443 33.216 31.823 -0.084 0.000 1.081 214 V HN 1.421 nan 8.190 nan 0.000 0.474 215 A N 2.832 125.622 122.820 -0.049 0.000 3.370 215 A HA 0.645 4.959 4.320 -0.011 0.000 0.295 215 A C -2.020 175.491 177.584 -0.121 0.000 1.030 215 A CA -1.087 50.916 52.037 -0.058 0.000 0.883 215 A CB -0.328 18.677 19.000 0.008 0.000 1.191 215 A HN 0.825 nan 8.150 nan 0.000 0.507 216 P HA 0.122 nan 4.420 nan 0.000 0.273 216 P C -0.540 176.572 177.300 -0.314 0.000 1.250 216 P CA -0.302 62.580 63.100 -0.364 0.000 0.793 216 P CB 0.596 31.782 31.700 -0.857 0.000 1.011 217 N N 0.651 119.214 118.700 -0.228 0.000 3.103 217 N HA 0.183 4.917 4.740 -0.011 0.000 0.305 217 N C 0.103 175.542 175.510 -0.120 0.000 1.232 217 N CA 0.157 53.136 53.050 -0.117 0.000 1.190 217 N CB -1.007 37.467 38.487 -0.022 0.000 1.461 217 N HN 0.369 nan 8.380 nan 0.000 0.538 218 I N 0.884 121.336 120.570 -0.196 0.000 2.575 218 I HA -0.010 4.154 4.170 -0.011 0.000 0.285 218 I C 1.552 177.625 176.117 -0.073 0.000 1.085 218 I CA -0.268 60.942 61.300 -0.150 0.000 1.403 218 I CB 1.165 39.017 38.000 -0.247 0.000 1.409 218 I HN 0.179 nan 8.210 nan 0.000 0.557 219 Q N 2.982 122.763 119.800 -0.030 0.000 2.226 219 Q HA 0.055 4.388 4.340 -0.011 0.000 0.199 219 Q C 0.593 176.576 176.000 -0.028 0.000 0.945 219 Q CA 0.943 56.732 55.803 -0.024 0.000 0.861 219 Q CB 0.384 29.122 28.738 0.000 0.000 0.953 219 Q HN 0.855 nan 8.270 nan 0.000 0.490 220 T N -4.298 110.241 114.554 -0.025 0.000 2.906 220 T HA 0.673 5.017 4.350 -0.011 0.000 0.295 220 T C 0.812 175.501 174.700 -0.017 0.000 1.075 220 T CA -0.199 61.895 62.100 -0.011 0.000 1.005 220 T CB 1.744 70.617 68.868 0.009 0.000 1.136 220 T HN 0.000 nan 8.240 nan 0.000 0.498 221 A N 0.675 123.516 122.820 0.035 0.000 1.940 221 A HA -0.046 4.268 4.320 -0.011 0.000 0.219 221 A C 1.983 179.556 177.584 -0.018 0.000 1.176 221 A CA 1.876 53.963 52.037 0.083 0.000 0.631 221 A CB -1.054 18.045 19.000 0.165 0.000 0.814 221 A HN 0.926 nan 8.150 nan 0.000 0.446 222 E N -0.389 119.829 120.200 0.029 0.000 2.106 222 E HA -0.150 4.194 4.350 -0.011 0.000 0.192 222 E C 1.949 178.552 176.600 0.006 0.000 0.984 222 E CA 1.209 57.653 56.400 0.073 0.000 0.806 222 E CB -0.170 29.623 29.700 0.154 0.000 0.750 222 E HN 0.813 nan 8.360 nan 0.000 0.458 223 E N 0.350 120.537 120.200 -0.021 0.000 2.051 223 E HA -0.224 4.119 4.350 -0.011 0.000 0.192 223 E C 2.000 178.531 176.600 -0.115 0.000 0.991 223 E CA 1.128 57.510 56.400 -0.029 0.000 0.799 223 E CB -0.113 29.582 29.700 -0.009 0.000 0.748 223 E HN 0.254 nan 8.360 nan 0.000 0.449 224 A N 0.890 123.555 122.820 -0.257 0.000 1.902 224 A HA -0.152 4.161 4.320 -0.011 0.000 0.217 224 A C 2.208 179.535 177.584 -0.429 0.000 1.181 224 A CA 1.246 52.992 52.037 -0.485 0.000 0.623 224 A CB -0.645 17.745 19.000 -1.017 0.000 0.818 224 A HN 0.309 nan 8.150 nan 0.000 0.443 225 L N -0.713 120.262 121.223 -0.413 0.000 2.109 225 L HA -0.145 4.188 4.340 -0.011 0.000 0.207 225 L C 2.092 178.803 176.870 -0.266 0.000 1.086 225 L CA 1.200 55.739 54.840 -0.501 0.000 0.760 225 L CB -0.552 40.801 42.059 -1.178 0.000 0.910 225 L HN 0.263 nan 8.230 nan 0.000 0.437 226 D N 0.041 120.396 120.400 -0.076 0.000 2.104 226 D HA -0.206 4.428 4.640 -0.011 0.000 0.194 226 D C 2.029 178.348 176.300 0.031 0.000 0.994 226 D CA 1.109 55.168 54.000 0.100 0.000 0.830 226 D CB -0.237 40.632 40.800 0.114 0.000 0.959 226 D HN 0.091 nan 8.370 nan 0.000 0.452 227 L N 0.799 122.010 121.223 -0.021 0.000 2.013 227 L HA -0.160 4.174 4.340 -0.011 0.000 0.212 227 L C 2.104 178.958 176.870 -0.026 0.000 1.073 227 L CA 1.504 56.334 54.840 -0.017 0.000 0.753 227 L CB -0.576 41.469 42.059 -0.024 0.000 0.890 227 L HN 0.041 nan 8.230 nan 0.000 0.432 228 I N -1.749 118.786 120.570 -0.059 0.000 2.142 228 I HA -0.289 3.874 4.170 -0.011 0.000 0.240 228 I C 2.366 178.494 176.117 0.017 0.000 1.078 228 I CA 1.347 62.630 61.300 -0.029 0.000 1.343 228 I CB -0.500 37.479 38.000 -0.036 0.000 1.046 228 I HN 0.076 nan 8.210 nan 0.000 0.405 229 V N 0.882 120.824 119.914 0.046 0.000 2.332 229 V HA -0.308 3.806 4.120 -0.011 0.000 0.248 229 V C 2.054 178.185 176.094 0.061 0.000 1.055 229 V CA 2.065 64.418 62.300 0.089 0.000 1.038 229 V CB -0.696 31.233 31.823 0.176 0.000 0.651 229 V HN 0.414 nan 8.190 nan 0.000 0.450 230 D N 0.255 120.684 120.400 0.048 0.000 2.144 230 D HA -0.100 4.534 4.640 -0.011 0.000 0.199 230 D C 2.198 178.509 176.300 0.018 0.000 0.984 230 D CA 1.572 55.590 54.000 0.030 0.000 0.834 230 D CB -0.288 40.527 40.800 0.024 0.000 0.955 230 D HN 0.459 nan 8.370 nan 0.000 0.465 231 A N 0.674 123.503 122.820 0.015 0.000 1.898 231 A HA -0.095 4.219 4.320 -0.011 0.000 0.216 231 A C 2.360 179.960 177.584 0.027 0.000 1.181 231 A CA 0.670 52.714 52.037 0.012 0.000 0.620 231 A CB -0.643 18.357 19.000 -0.000 0.000 0.819 231 A HN 0.165 nan 8.150 nan 0.000 0.442 232 I N -0.058 120.536 120.570 0.041 0.000 2.118 232 I HA -0.304 3.859 4.170 -0.011 0.000 0.241 232 I C 2.649 178.788 176.117 0.037 0.000 1.070 232 I CA 1.965 63.303 61.300 0.063 0.000 1.327 232 I CB -0.275 37.766 38.000 0.067 0.000 1.034 232 I HN 0.353 nan 8.210 nan 0.000 0.405 233 K N 1.850 122.263 120.400 0.022 0.000 2.097 233 K HA -0.140 4.173 4.320 -0.011 0.000 0.205 233 K C 2.088 178.669 176.600 -0.031 0.000 1.050 233 K CA 1.705 57.992 56.287 -0.001 0.000 0.938 233 K CB -0.154 32.353 32.500 0.011 0.000 0.718 233 K HN 0.287 nan 8.250 nan 0.000 0.442 234 A N 1.119 123.926 122.820 -0.022 0.000 1.933 234 A HA -0.014 4.299 4.320 -0.011 0.000 0.218 234 A C 2.277 179.824 177.584 -0.061 0.000 1.175 234 A CA 1.775 53.792 52.037 -0.032 0.000 0.628 234 A CB -0.570 18.421 19.000 -0.015 0.000 0.814 234 A HN 0.452 nan 8.150 nan 0.000 0.444 235 A N -1.845 120.935 122.820 -0.068 0.000 2.168 235 A HA 0.379 4.692 4.320 -0.011 0.000 0.215 235 A C 1.823 179.152 177.584 -0.424 0.000 1.152 235 A CA 1.334 53.293 52.037 -0.130 0.000 0.716 235 A CB -0.885 18.132 19.000 0.028 0.000 0.794 235 A HN 1.909 nan 8.150 nan 0.000 0.465 236 G N -1.765 106.829 108.800 -0.343 0.000 2.132 236 G HA2 -0.208 3.745 3.960 -0.011 0.000 0.234 236 G HA3 -0.208 3.745 3.960 -0.011 0.000 0.234 236 G C 0.256 174.907 174.900 -0.416 0.000 0.989 236 G CA 0.384 45.258 45.100 -0.376 0.000 0.676 236 G HN 0.659 nan 8.290 nan 0.000 0.522 237 H N 0.023 119.095 119.070 0.002 0.000 2.581 237 H HA 0.238 4.787 4.556 -0.012 0.000 0.275 237 H C 0.662 175.993 175.328 0.005 0.000 1.126 237 H CA -0.186 55.861 56.048 -0.001 0.000 1.097 237 H CB 0.394 30.151 29.762 -0.009 0.000 1.626 237 H HN 0.497 nan 8.280 nan 0.000 0.565 238 D N 0.423 120.868 120.400 0.075 0.000 2.533 238 D HA 0.109 4.743 4.640 -0.011 0.000 0.236 238 D C 1.581 177.919 176.300 0.062 0.000 1.137 238 D CA 2.011 56.047 54.000 0.060 0.000 0.867 238 D CB 0.444 41.264 40.800 0.034 0.000 1.170 238 D HN 0.564 nan 8.370 nan 0.000 0.474 239 G N 3.797 112.632 108.800 0.059 0.000 2.241 239 G HA2 -0.326 3.628 3.960 -0.011 0.000 0.244 239 G HA3 -0.326 3.628 3.960 -0.011 0.000 0.244 239 G C 1.134 176.067 174.900 0.056 0.000 0.998 239 G CA 0.559 45.691 45.100 0.054 0.000 0.621 239 G HN 0.570 nan 8.290 nan 0.000 0.519 240 K N -0.374 120.064 120.400 0.062 0.000 2.360 240 K HA 0.368 4.681 4.320 -0.011 0.000 0.196 240 K C 0.319 176.927 176.600 0.013 0.000 1.049 240 K CA 0.186 56.500 56.287 0.045 0.000 1.049 240 K CB 0.731 33.259 32.500 0.046 0.000 0.881 240 K HN 0.331 nan 8.250 nan 0.000 0.542 241 I N 2.243 122.824 120.570 0.018 0.000 2.389 241 I HA 0.276 4.439 4.170 -0.011 0.000 0.288 241 I C -0.070 176.039 176.117 -0.013 0.000 0.999 241 I CA -0.750 60.537 61.300 -0.021 0.000 1.129 241 I CB 1.300 39.300 38.000 -0.001 0.000 1.288 241 I HN -0.154 nan 8.210 nan 0.000 0.444 242 K N 5.868 126.230 120.400 -0.063 0.000 2.245 242 K HA 0.713 5.027 4.320 -0.011 0.000 0.234 242 K C -0.458 176.103 176.600 -0.066 0.000 1.021 242 K CA -0.838 55.426 56.287 -0.039 0.000 0.898 242 K CB 2.312 34.790 32.500 -0.037 0.000 1.163 242 K HN 0.440 nan 8.250 nan 0.000 0.459 243 I N -0.005 120.565 120.570 -0.000 0.000 2.569 243 I HA 0.415 4.579 4.170 -0.011 0.000 0.296 243 I C 0.215 176.373 176.117 0.068 0.000 1.028 243 I CA -0.850 60.467 61.300 0.029 0.000 1.082 243 I CB 2.285 40.330 38.000 0.076 0.000 1.264 243 I HN 0.549 nan 8.210 nan 0.000 0.429 244 G N 5.958 114.819 108.800 0.102 0.000 2.495 244 G HA2 0.775 4.729 3.960 -0.011 0.000 0.318 244 G HA3 0.775 4.729 3.960 -0.011 0.000 0.318 244 G C -1.200 173.697 174.900 -0.004 0.000 1.257 244 G CA -0.506 44.686 45.100 0.152 0.000 0.962 244 G HN 0.396 nan 8.290 nan 0.000 0.483 245 L N 1.008 122.160 121.223 -0.118 0.000 2.342 245 L HA 0.511 4.845 4.340 -0.011 0.000 0.271 245 L C -1.105 175.616 176.870 -0.249 0.000 1.008 245 L CA -1.028 53.633 54.840 -0.298 0.000 0.818 245 L CB 2.509 44.339 42.059 -0.383 0.000 1.296 245 L HN 0.432 nan 8.230 nan 0.000 0.427 246 D N 0.298 120.539 120.400 -0.265 0.000 2.440 246 D HA 0.270 4.904 4.640 -0.011 0.000 0.239 246 D C 0.323 176.501 176.300 -0.203 0.000 1.084 246 D CA -0.475 53.412 54.000 -0.190 0.000 0.843 246 D CB 1.629 42.378 40.800 -0.086 0.000 1.097 246 D HN 0.485 nan 8.370 nan 0.000 0.531 247 C N 3.241 122.401 119.300 -0.232 0.000 2.446 247 C HA 0.315 4.769 4.460 -0.011 0.000 0.279 247 C C 1.591 176.548 174.990 -0.056 0.000 1.366 247 C CA 0.427 59.362 59.018 -0.139 0.000 1.763 247 C CB -1.374 26.229 27.740 -0.228 0.000 1.929 247 C HN 0.904 nan 8.230 nan 0.000 0.509 248 A N 1.455 124.194 122.820 -0.135 0.000 2.511 248 A HA -0.214 4.099 4.320 -0.011 0.000 0.297 248 A C 1.574 178.943 177.584 -0.360 0.000 1.476 248 A CA 0.917 52.862 52.037 -0.153 0.000 0.757 248 A CB -1.700 17.265 19.000 -0.058 0.000 1.072 248 A HN 1.058 nan 8.150 nan 0.000 0.413 249 S N -0.855 114.525 115.700 -0.532 0.000 2.515 249 S HA -0.051 4.412 4.470 -0.011 0.000 0.231 249 S C 1.688 175.784 174.600 -0.840 0.000 0.987 249 S CA 1.265 58.782 58.200 -1.138 0.000 0.936 249 S CB -0.304 62.424 63.200 -0.786 0.000 0.766 249 S HN 0.993 nan 8.310 nan 0.000 0.528 250 S N 2.037 117.477 115.700 -0.434 0.000 2.419 250 S HA -0.063 4.400 4.470 -0.011 0.000 0.235 250 S C 1.727 176.139 174.600 -0.313 0.000 1.019 250 S CA 1.123 59.159 58.200 -0.274 0.000 0.982 250 S CB -0.333 62.769 63.200 -0.163 0.000 0.789 250 S HN 0.555 nan 8.310 nan 0.000 0.490 251 E N 0.994 120.926 120.200 -0.447 0.000 2.268 251 E HA -0.067 4.276 4.350 -0.011 0.000 0.195 251 E C 0.880 177.071 176.600 -0.682 0.000 0.995 251 E CA 0.670 56.787 56.400 -0.472 0.000 0.836 251 E CB -0.187 29.258 29.700 -0.426 0.000 0.763 251 E HN 0.858 nan 8.360 nan 0.000 0.491 252 F N -2.277 117.348 119.950 -0.542 0.000 2.764 252 F HA 0.364 4.883 4.527 -0.013 0.000 0.310 252 F C -0.057 175.600 175.800 -0.237 0.000 1.124 252 F CA -1.327 56.357 58.000 -0.527 0.000 1.252 252 F CB -0.382 38.306 39.000 -0.520 0.000 1.010 252 F HN -0.284 nan 8.300 nan 0.000 0.518 253 F N 3.590 123.309 119.950 -0.385 0.000 2.404 253 F HA 0.602 5.122 4.527 -0.011 0.000 0.358 253 F C -0.329 175.267 175.800 -0.341 0.000 1.120 253 F CA -0.820 56.907 58.000 -0.454 0.000 1.144 253 F CB 0.566 39.300 39.000 -0.443 0.000 1.133 253 F HN -0.031 nan 8.300 nan 0.000 0.495 254 K N 4.004 123.934 120.400 -0.783 0.000 2.507 254 K HA 0.403 4.717 4.320 -0.011 0.000 0.251 254 K C -0.228 176.080 176.600 -0.487 0.000 0.943 254 K CA -0.042 55.914 56.287 -0.552 0.000 0.794 254 K CB 1.618 33.839 32.500 -0.465 0.000 1.188 254 K HN 0.727 nan 8.250 nan 0.000 0.428 255 D N 1.760 121.948 120.400 -0.354 0.000 2.720 255 D HA -0.165 4.469 4.640 -0.011 0.000 0.229 255 D C 0.876 177.000 176.300 -0.294 0.000 1.198 255 D CA 1.508 55.382 54.000 -0.211 0.000 0.639 255 D CB -1.891 38.909 40.800 -0.001 0.000 1.003 255 D HN 1.048 nan 8.370 nan 0.000 0.411 256 G N -1.415 106.984 108.800 -0.668 0.000 2.205 256 G HA2 -0.234 3.719 3.960 -0.011 0.000 0.261 256 G HA3 -0.234 3.719 3.960 -0.011 0.000 0.261 256 G C 0.513 175.209 174.900 -0.340 0.000 0.980 256 G CA 1.207 46.040 45.100 -0.445 0.000 0.632 256 G HN 1.169 nan 8.290 nan 0.000 0.533 257 K N -1.128 119.003 120.400 -0.449 0.000 2.352 257 K HA 0.682 4.996 4.320 -0.011 0.000 0.240 257 K C -1.207 175.205 176.600 -0.314 0.000 1.017 257 K CA -0.991 55.222 56.287 -0.122 0.000 0.851 257 K CB 1.410 34.039 32.500 0.215 0.000 1.261 257 K HN 0.073 nan 8.250 nan 0.000 0.451 258 Y N 0.479 120.865 120.300 0.143 0.000 2.334 258 Y HA 0.140 4.685 4.550 -0.008 0.000 0.336 258 Y C -0.442 175.431 175.900 -0.044 0.000 0.960 258 Y CA -0.827 57.371 58.100 0.164 0.000 1.164 258 Y CB 1.345 40.001 38.460 0.327 0.000 1.155 258 Y HN 0.464 nan 8.280 nan 0.000 0.478 259 D N 4.129 124.432 120.400 -0.161 0.000 2.456 259 D HA 0.136 4.770 4.640 -0.011 0.000 0.219 259 D C 0.321 176.492 176.300 -0.215 0.000 1.126 259 D CA -0.111 53.578 54.000 -0.517 0.000 0.890 259 D CB 0.836 40.970 40.800 -1.110 0.000 1.025 259 D HN 0.501 nan 8.370 nan 0.000 0.511 260 L N 2.477 123.578 121.223 -0.203 0.000 2.622 260 L HA 0.045 4.379 4.340 -0.011 0.000 0.233 260 L C 0.657 177.431 176.870 -0.159 0.000 1.156 260 L CA 0.890 55.537 54.840 -0.322 0.000 0.866 260 L CB -0.435 41.487 42.059 -0.228 0.000 0.980 260 L HN 0.399 nan 8.230 nan 0.000 0.448 261 D N -1.219 119.148 120.400 -0.055 0.000 2.895 261 D HA 0.006 4.640 4.640 -0.011 0.000 0.350 261 D C 1.441 177.726 176.300 -0.024 0.000 1.389 261 D CA -0.365 53.612 54.000 -0.038 0.000 0.812 261 D CB 0.110 40.927 40.800 0.028 0.000 1.164 261 D HN 0.178 nan 8.370 nan 0.000 0.455 262 F N 0.121 120.007 119.950 -0.106 0.000 2.451 262 F HA 0.154 4.674 4.527 -0.012 0.000 0.299 262 F C 1.420 177.213 175.800 -0.010 0.000 1.101 262 F CA 0.691 58.654 58.000 -0.061 0.000 1.436 262 F CB -0.126 38.853 39.000 -0.035 0.000 1.074 262 F HN -0.128 nan 8.300 nan 0.000 0.553 263 K N 0.334 120.309 120.400 -0.710 0.000 2.418 263 K HA -0.053 4.260 4.320 -0.011 0.000 0.195 263 K C 0.272 176.753 176.600 -0.198 0.000 1.035 263 K CA 0.177 56.156 56.287 -0.514 0.000 1.003 263 K CB -0.315 31.833 32.500 -0.587 0.000 0.793 263 K HN 0.151 nan 8.250 nan 0.000 0.494 264 N N 1.510 120.138 118.700 -0.120 0.000 2.408 264 N HA 0.062 4.796 4.740 -0.011 0.000 0.257 264 N C -2.177 173.349 175.510 0.027 0.000 1.064 264 N CA -2.121 50.910 53.050 -0.032 0.000 0.952 264 N CB 1.424 39.907 38.487 -0.007 0.000 1.093 264 N HN -0.206 nan 8.380 nan 0.000 0.490 265 P HA -0.055 nan 4.420 nan 0.000 0.218 265 P C -0.206 177.137 177.300 0.072 0.000 1.148 265 P CA 1.166 64.298 63.100 0.052 0.000 0.822 265 P CB 0.271 31.991 31.700 0.032 0.000 0.784 266 N N -1.184 117.551 118.700 0.059 0.000 2.376 266 N HA 0.046 4.780 4.740 -0.011 0.000 0.249 266 N C -0.058 175.500 175.510 0.081 0.000 1.140 266 N CA 0.076 53.160 53.050 0.057 0.000 0.870 266 N CB -0.103 38.402 38.487 0.030 0.000 1.124 266 N HN -0.013 nan 8.380 nan 0.000 0.505 267 S N 1.345 117.131 115.700 0.144 0.000 2.563 267 S HA -0.119 4.345 4.470 -0.011 0.000 0.294 267 S C 0.078 174.794 174.600 0.194 0.000 1.279 267 S CA -0.278 58.056 58.200 0.223 0.000 1.069 267 S CB 0.274 63.700 63.200 0.376 0.000 0.828 267 S HN 0.223 nan 8.310 nan 0.000 0.497 268 D N 4.083 124.557 120.400 0.123 0.000 2.348 268 D HA 0.234 4.867 4.640 -0.011 0.000 0.259 268 D C 1.171 177.361 176.300 -0.184 0.000 1.296 268 D CA 0.257 54.250 54.000 -0.013 0.000 0.931 268 D CB 0.550 41.355 40.800 0.007 0.000 1.067 268 D HN 0.662 nan 8.370 nan 0.000 0.503 269 K N 2.062 122.137 120.400 -0.542 0.000 2.520 269 K HA -0.121 4.193 4.320 -0.011 0.000 0.197 269 K C 1.790 177.923 176.600 -0.779 0.000 1.043 269 K CA 1.489 56.940 56.287 -1.393 0.000 0.944 269 K CB -0.748 30.981 32.500 -1.285 0.000 0.770 269 K HN 0.557 nan 8.250 nan 0.000 0.480 270 S N -1.363 114.132 115.700 -0.343 0.000 2.501 270 S HA 0.119 4.583 4.470 -0.011 0.000 0.220 270 S C 2.171 176.755 174.600 -0.025 0.000 0.997 270 S CA 0.905 59.014 58.200 -0.151 0.000 0.919 270 S CB 0.279 63.420 63.200 -0.099 0.000 0.778 270 S HN 0.668 nan 8.310 nan 0.000 0.523 271 K N 0.202 120.621 120.400 0.033 0.000 2.426 271 K HA 0.246 4.559 4.320 -0.011 0.000 0.193 271 K C 0.204 176.983 176.600 0.298 0.000 1.028 271 K CA -0.078 56.298 56.287 0.149 0.000 1.047 271 K CB -0.740 31.850 32.500 0.150 0.000 0.821 271 K HN 0.568 nan 8.250 nan 0.000 0.513 272 W N 0.492 121.817 121.300 0.042 0.000 2.170 272 W HA 0.451 5.104 4.660 -0.012 0.000 0.342 272 W C 0.341 176.914 176.519 0.090 0.000 1.294 272 W CA -1.168 56.219 57.345 0.070 0.000 1.246 272 W CB -0.191 29.302 29.460 0.055 0.000 1.156 272 W HN 0.082 nan 8.180 nan 0.000 0.572 273 L N 2.833 124.263 121.223 0.344 0.000 2.331 273 L HA 0.449 4.782 4.340 -0.011 0.000 0.275 273 L C 1.025 178.104 176.870 0.347 0.000 1.022 273 L CA -0.914 54.089 54.840 0.272 0.000 0.812 273 L CB 1.288 43.459 42.059 0.187 0.000 1.257 273 L HN 0.426 nan 8.230 nan 0.000 0.435 274 T N -1.412 113.304 114.554 0.269 0.000 2.788 274 T HA 0.235 4.578 4.350 -0.011 0.000 0.280 274 T C 1.333 176.234 174.700 0.334 0.000 0.984 274 T CA -0.091 62.182 62.100 0.289 0.000 0.972 274 T CB 1.335 70.307 68.868 0.174 0.000 1.039 274 T HN 0.690 nan 8.240 nan 0.000 0.530 275 G N 1.153 110.146 108.800 0.322 0.000 2.586 275 G HA2 -0.140 3.814 3.960 -0.011 0.000 0.218 275 G HA3 -0.140 3.814 3.960 -0.011 0.000 0.218 275 G C -0.865 174.110 174.900 0.124 0.000 1.216 275 G CA 0.917 46.126 45.100 0.181 0.000 0.786 275 G HN 0.660 nan 8.290 nan 0.000 0.583 276 P HA -0.063 nan 4.420 nan 0.000 0.216 276 P C 1.959 179.365 177.300 0.176 0.000 1.150 276 P CA 1.259 64.472 63.100 0.188 0.000 0.837 276 P CB -0.039 31.703 31.700 0.071 0.000 0.786 277 Q N -1.089 118.785 119.800 0.124 0.000 2.046 277 Q HA -0.150 4.183 4.340 -0.011 0.000 0.200 277 Q C 2.084 178.082 176.000 -0.005 0.000 0.975 277 Q CA 1.064 56.915 55.803 0.080 0.000 0.836 277 Q CB -0.870 27.924 28.738 0.093 0.000 0.896 277 Q HN 0.160 nan 8.270 nan 0.000 0.428 278 L N 0.878 122.080 121.223 -0.035 0.000 2.046 278 L HA -0.134 4.199 4.340 -0.011 0.000 0.208 278 L C 2.188 178.708 176.870 -0.583 0.000 1.077 278 L CA 2.086 56.721 54.840 -0.341 0.000 0.747 278 L CB -0.923 40.906 42.059 -0.383 0.000 0.896 278 L HN 0.137 nan 8.230 nan 0.000 0.432 279 A N -0.750 121.984 122.820 -0.143 0.000 1.917 279 A HA -0.267 4.046 4.320 -0.011 0.000 0.219 279 A C 2.010 179.575 177.584 -0.031 0.000 1.182 279 A CA 2.127 54.080 52.037 -0.140 0.000 0.633 279 A CB -0.880 18.278 19.000 0.263 0.000 0.819 279 A HN 0.560 nan 8.150 nan 0.000 0.448 280 D N -0.524 119.939 120.400 0.105 0.000 2.144 280 D HA -0.097 4.536 4.640 -0.011 0.000 0.200 280 D C 1.911 178.248 176.300 0.061 0.000 0.978 280 D CA 0.969 55.085 54.000 0.192 0.000 0.833 280 D CB -0.394 40.490 40.800 0.140 0.000 0.961 280 D HN 0.469 nan 8.370 nan 0.000 0.470 281 L N 0.131 121.281 121.223 -0.121 0.000 1.990 281 L HA -0.285 4.049 4.340 -0.011 0.000 0.213 281 L C 2.272 179.076 176.870 -0.110 0.000 1.072 281 L CA 1.501 56.239 54.840 -0.170 0.000 0.755 281 L CB -0.304 41.559 42.059 -0.327 0.000 0.889 281 L HN 0.009 nan 8.230 nan 0.000 0.432 282 Y N -0.561 119.646 120.300 -0.155 0.000 2.165 282 Y HA -0.274 4.267 4.550 -0.016 0.000 0.286 282 Y C 2.806 178.689 175.900 -0.028 0.000 1.155 282 Y CA 1.311 59.306 58.100 -0.175 0.000 1.164 282 Y CB -1.335 36.862 38.460 -0.439 0.000 0.978 282 Y HN 0.317 nan 8.280 nan 0.000 0.513 283 H N -0.747 118.473 119.070 0.250 0.000 2.353 283 H HA -0.135 4.418 4.556 -0.006 0.000 0.298 283 H C 2.373 177.784 175.328 0.138 0.000 1.103 283 H CA 1.670 57.843 56.048 0.207 0.000 1.293 283 H CB -0.470 29.397 29.762 0.175 0.000 1.372 283 H HN 0.265 nan 8.280 nan 0.000 0.501 284 S N 0.469 116.300 115.700 0.219 0.000 2.382 284 S HA -0.071 4.392 4.470 -0.011 0.000 0.228 284 S C 2.507 177.199 174.600 0.155 0.000 1.027 284 S CA 0.575 58.862 58.200 0.146 0.000 0.991 284 S CB -0.195 63.069 63.200 0.105 0.000 0.823 284 S HN 0.244 nan 8.310 nan 0.000 0.469 285 L N 0.777 122.124 121.223 0.207 0.000 2.027 285 L HA -0.080 4.254 4.340 -0.011 0.000 0.206 285 L C 2.494 179.538 176.870 0.291 0.000 1.074 285 L CA 1.167 56.195 54.840 0.312 0.000 0.745 285 L CB -0.513 41.725 42.059 0.299 0.000 0.898 285 L HN 0.345 nan 8.230 nan 0.000 0.433 286 M N -0.499 119.233 119.600 0.220 0.000 2.267 286 M HA -0.221 4.253 4.480 -0.011 0.000 0.263 286 M C 2.218 178.591 176.300 0.122 0.000 1.063 286 M CA 1.439 56.846 55.300 0.178 0.000 1.090 286 M CB -0.250 32.454 32.600 0.173 0.000 1.392 286 M HN 0.033 nan 8.290 nan 0.000 0.422 287 K N 0.311 120.769 120.400 0.096 0.000 2.103 287 K HA -0.047 4.267 4.320 -0.011 0.000 0.204 287 K C 1.876 178.446 176.600 -0.051 0.000 1.052 287 K CA 1.239 57.546 56.287 0.033 0.000 0.945 287 K CB 0.125 32.645 32.500 0.033 0.000 0.722 287 K HN 0.038 nan 8.250 nan 0.000 0.443 288 R N -0.923 119.490 120.500 -0.145 0.000 2.254 288 R HA 0.140 4.474 4.340 -0.011 0.000 0.195 288 R C -0.135 175.769 176.300 -0.660 0.000 0.957 288 R CA 0.415 56.239 56.100 -0.460 0.000 1.024 288 R CB 0.281 30.157 30.300 -0.708 0.000 0.952 288 R HN 0.143 nan 8.270 nan 0.000 0.484 289 Y N 0.015 120.353 120.300 0.063 0.000 2.512 289 Y HA 0.340 4.887 4.550 -0.005 0.000 0.348 289 Y C -1.944 173.992 175.900 0.061 0.000 0.990 289 Y CA -3.000 55.138 58.100 0.063 0.000 1.033 289 Y CB 1.620 40.127 38.460 0.079 0.000 1.259 289 Y HN -0.143 nan 8.280 nan 0.000 0.461 290 P HA 0.153 nan 4.420 nan 0.000 0.232 290 P C -0.483 176.895 177.300 0.131 0.000 1.738 290 P CA 0.515 63.698 63.100 0.138 0.000 0.948 290 P CB -0.532 31.233 31.700 0.108 0.000 1.943 291 I N 1.397 122.055 120.570 0.145 0.000 2.396 291 I HA 0.009 4.173 4.170 -0.011 0.000 0.289 291 I C 1.719 177.902 176.117 0.109 0.000 1.056 291 I CA -0.259 61.112 61.300 0.117 0.000 1.365 291 I CB 1.546 39.614 38.000 0.112 0.000 1.407 291 I HN -0.019 nan 8.210 nan 0.000 0.509 292 V N 1.460 121.452 119.914 0.129 0.000 3.605 292 V HA 0.331 4.445 4.120 -0.011 0.000 0.284 292 V C 0.424 176.657 176.094 0.231 0.000 1.386 292 V CA -0.006 62.412 62.300 0.197 0.000 1.053 292 V CB 0.391 32.387 31.823 0.287 0.000 0.857 292 V HN 0.649 nan 8.190 nan 0.000 0.436 293 S N -0.087 115.704 115.700 0.151 0.000 2.562 293 S HA 0.770 5.233 4.470 -0.011 0.000 0.274 293 S C -1.387 173.200 174.600 -0.021 0.000 1.160 293 S CA -0.485 57.764 58.200 0.082 0.000 0.933 293 S CB 1.656 64.901 63.200 0.075 0.000 1.100 293 S HN 0.341 nan 8.310 nan 0.000 0.468 294 I N 3.242 123.765 120.570 -0.079 0.000 2.499 294 I HA 0.436 4.600 4.170 -0.011 0.000 0.288 294 I C -0.275 175.735 176.117 -0.180 0.000 1.048 294 I CA -0.519 60.670 61.300 -0.185 0.000 1.062 294 I CB 2.027 39.858 38.000 -0.283 0.000 1.238 294 I HN 0.627 nan 8.210 nan 0.000 0.426 295 E N 5.407 125.486 120.200 -0.201 0.000 2.191 295 E HA 0.181 4.525 4.350 -0.011 0.000 0.278 295 E C -0.824 175.663 176.600 -0.188 0.000 0.972 295 E CA -0.441 55.882 56.400 -0.128 0.000 0.804 295 E CB 0.935 30.577 29.700 -0.097 0.000 1.110 295 E HN 0.515 nan 8.360 nan 0.000 0.394 296 D N 4.018 124.383 120.400 -0.058 0.000 2.697 296 D HA -0.147 4.487 4.640 -0.011 0.000 0.235 296 D C -1.839 174.128 176.300 -0.555 0.000 1.167 296 D CA 0.457 54.383 54.000 -0.122 0.000 0.656 296 D CB -0.464 40.324 40.800 -0.020 0.000 1.025 296 D HN 0.453 nan 8.370 nan 0.000 0.419 297 P HA -0.104 nan 4.420 nan 0.000 0.220 297 P C 0.366 176.732 177.300 -1.557 0.000 1.148 297 P CA 1.060 63.423 63.100 -1.228 0.000 0.803 297 P CB 0.254 31.187 31.700 -1.280 0.000 0.782 298 F N -0.758 118.571 119.950 -1.037 0.000 2.631 298 F HA 0.625 5.143 4.527 -0.015 0.000 0.328 298 F C 0.749 176.393 175.800 -0.261 0.000 1.067 298 F CA -1.535 56.025 58.000 -0.733 0.000 0.969 298 F CB 0.432 38.956 39.000 -0.793 0.000 1.332 298 F HN -0.227 nan 8.300 nan 0.000 0.490 299 A N 0.270 123.134 122.820 0.074 0.000 2.346 299 A HA 0.246 4.559 4.320 -0.011 0.000 0.252 299 A C 1.276 178.827 177.584 -0.055 0.000 1.089 299 A CA -0.038 51.888 52.037 -0.185 0.000 0.797 299 A CB -0.023 18.443 19.000 -0.890 0.000 1.047 299 A HN 0.933 nan 8.150 nan 0.000 0.494 300 E N -0.180 119.931 120.200 -0.148 0.000 2.331 300 E HA -0.186 4.158 4.350 -0.011 0.000 0.199 300 E C -0.456 175.908 176.600 -0.394 0.000 1.008 300 E CA 1.582 57.867 56.400 -0.191 0.000 0.843 300 E CB -0.073 29.560 29.700 -0.111 0.000 0.761 300 E HN 0.650 nan 8.360 nan 0.000 0.507 301 D N 0.496 120.676 120.400 -0.365 0.000 2.527 301 D HA 0.010 4.643 4.640 -0.011 0.000 0.224 301 D C -0.302 175.766 176.300 -0.386 0.000 1.217 301 D CA -0.071 53.681 54.000 -0.415 0.000 0.819 301 D CB 0.308 41.062 40.800 -0.076 0.000 1.061 301 D HN 0.014 nan 8.370 nan 0.000 0.515 302 D N 0.100 120.315 120.400 -0.308 0.000 2.845 302 D HA 0.027 4.661 4.640 -0.011 0.000 0.235 302 D C 0.929 177.315 176.300 0.142 0.000 1.158 302 D CA -0.360 53.604 54.000 -0.061 0.000 0.990 302 D CB -0.375 40.350 40.800 -0.125 0.000 1.094 302 D HN 0.111 nan 8.370 nan 0.000 0.486 303 W N 0.758 122.143 121.300 0.141 0.000 2.321 303 W HA -0.140 4.512 4.660 -0.012 0.000 0.306 303 W C 2.113 178.741 176.519 0.180 0.000 1.217 303 W CA 0.631 58.044 57.345 0.113 0.000 1.257 303 W CB -0.110 29.359 29.460 0.016 0.000 1.145 303 W HN 0.297 nan 8.180 nan 0.000 0.509 304 E N -0.044 120.367 120.200 0.352 0.000 2.110 304 E HA -0.196 4.147 4.350 -0.011 0.000 0.193 304 E C 2.324 179.034 176.600 0.183 0.000 0.988 304 E CA 1.238 57.782 56.400 0.240 0.000 0.804 304 E CB -0.466 29.335 29.700 0.168 0.000 0.745 304 E HN 0.288 nan 8.360 nan 0.000 0.458 305 A N 0.567 123.443 122.820 0.093 0.000 1.930 305 A HA -0.155 4.159 4.320 -0.011 0.000 0.217 305 A C 1.642 179.006 177.584 -0.368 0.000 1.175 305 A CA 0.937 52.816 52.037 -0.263 0.000 0.627 305 A CB -0.824 17.891 19.000 -0.475 0.000 0.815 305 A HN 0.298 nan 8.150 nan 0.000 0.443 306 W N 0.544 121.779 121.300 -0.108 0.000 2.354 306 W HA -0.117 4.538 4.660 -0.009 0.000 0.315 306 W C 2.836 179.485 176.519 0.216 0.000 1.206 306 W CA 1.722 59.158 57.345 0.151 0.000 1.290 306 W CB -0.775 28.789 29.460 0.173 0.000 1.152 306 W HN 0.244 nan 8.180 nan 0.000 0.489 307 S N -1.489 114.480 115.700 0.448 0.000 2.382 307 S HA -0.275 4.188 4.470 -0.011 0.000 0.228 307 S C 1.673 176.473 174.600 0.334 0.000 1.027 307 S CA 1.585 60.000 58.200 0.359 0.000 0.991 307 S CB -0.782 62.589 63.200 0.284 0.000 0.823 307 S HN 0.417 nan 8.310 nan 0.000 0.469 308 H N -0.031 119.155 119.070 0.193 0.000 2.270 308 H HA -0.121 4.431 4.556 -0.007 0.000 0.299 308 H C 2.176 177.642 175.328 0.229 0.000 1.077 308 H CA 1.787 57.929 56.048 0.157 0.000 1.294 308 H CB -0.448 29.359 29.762 0.075 0.000 1.371 308 H HN 0.410 nan 8.280 nan 0.000 0.491 309 F N 1.116 120.997 119.950 -0.116 0.000 2.120 309 F HA -0.234 4.285 4.527 -0.013 0.000 0.300 309 F C 2.369 178.205 175.800 0.058 0.000 1.095 309 F CA 1.417 59.387 58.000 -0.051 0.000 1.249 309 F CB -1.089 38.021 39.000 0.183 0.000 0.995 309 F HN 0.177 nan 8.300 nan 0.000 0.480 310 F N 1.285 121.183 119.950 -0.087 0.000 2.216 310 F HA -0.162 4.366 4.527 0.002 0.000 0.300 310 F C 2.213 177.920 175.800 -0.156 0.000 1.085 310 F CA 1.654 59.553 58.000 -0.167 0.000 1.326 310 F CB -0.538 38.478 39.000 0.027 0.000 1.027 310 F HN -0.098 nan 8.300 nan 0.000 0.497 311 K N -0.883 119.477 120.400 -0.067 0.000 2.113 311 K HA -0.190 4.123 4.320 -0.011 0.000 0.208 311 K C 1.659 178.128 176.600 -0.219 0.000 1.047 311 K CA 2.047 58.271 56.287 -0.105 0.000 0.928 311 K CB -0.450 32.042 32.500 -0.013 0.000 0.716 311 K HN 0.462 nan 8.250 nan 0.000 0.446 312 T N -3.864 110.541 114.554 -0.247 0.000 3.043 312 T HA 0.364 4.708 4.350 -0.011 0.000 0.272 312 T C 1.731 176.314 174.700 -0.194 0.000 0.990 312 T CA 0.176 62.167 62.100 -0.180 0.000 0.897 312 T CB 0.576 69.389 68.868 -0.093 0.000 1.111 312 T HN 0.081 nan 8.240 nan 0.000 0.529 313 A N 2.182 124.683 122.820 -0.532 0.000 1.873 313 A HA 0.306 4.619 4.320 -0.011 0.000 0.218 313 A C 2.465 179.834 177.584 -0.357 0.000 1.193 313 A CA 1.925 53.542 52.037 -0.701 0.000 0.629 313 A CB -1.654 16.622 19.000 -1.208 0.000 0.826 313 A HN 1.623 nan 8.150 nan 0.000 0.447 314 G N -1.288 107.272 108.800 -0.400 0.000 2.166 314 G HA2 -0.273 3.681 3.960 -0.011 0.000 0.260 314 G HA3 -0.273 3.681 3.960 -0.011 0.000 0.260 314 G C 0.267 175.040 174.900 -0.211 0.000 0.986 314 G CA 0.971 45.910 45.100 -0.269 0.000 0.683 314 G HN 1.659 nan 8.290 nan 0.000 0.527 315 I N -4.223 116.207 120.570 -0.232 0.000 3.145 315 I HA 0.701 4.865 4.170 -0.011 0.000 0.313 315 I C 0.158 176.165 176.117 -0.184 0.000 1.122 315 I CA -1.598 59.607 61.300 -0.159 0.000 0.987 315 I CB 1.509 39.476 38.000 -0.055 0.000 1.236 315 I HN 0.049 nan 8.210 nan 0.000 0.453 316 Q N 2.456 122.166 119.800 -0.149 0.000 2.269 316 Q HA 0.168 4.501 4.340 -0.011 0.000 0.300 316 Q C -1.281 174.703 176.000 -0.026 0.000 1.070 316 Q CA 0.201 55.935 55.803 -0.115 0.000 0.957 316 Q CB 0.562 29.324 28.738 0.041 0.000 1.131 316 Q HN 0.492 nan 8.270 nan 0.000 0.377 317 I N 5.598 126.174 120.570 0.011 0.000 2.382 317 I HA 0.260 4.424 4.170 -0.011 0.000 0.286 317 I C -0.509 175.610 176.117 0.003 0.000 1.002 317 I CA -0.641 60.693 61.300 0.056 0.000 1.135 317 I CB 1.384 39.515 38.000 0.219 0.000 1.288 317 I HN 0.418 nan 8.210 nan 0.000 0.448 318 V N 5.661 125.589 119.914 0.023 0.000 2.394 318 V HA 0.602 4.716 4.120 -0.011 0.000 0.282 318 V C 0.594 176.771 176.094 0.138 0.000 1.031 318 V CA -0.748 61.554 62.300 0.004 0.000 0.881 318 V CB 1.572 33.365 31.823 -0.050 0.000 0.982 318 V HN 0.840 nan 8.190 nan 0.000 0.451 319 A N 2.988 125.854 122.820 0.076 0.000 2.276 319 A HA 0.585 4.898 4.320 -0.011 0.000 0.300 319 A C 0.243 177.861 177.584 0.056 0.000 1.235 319 A CA -0.211 51.868 52.037 0.069 0.000 0.867 319 A CB 0.750 19.710 19.000 -0.068 0.000 1.137 319 A HN 0.893 nan 8.150 nan 0.000 0.527 320 D N 2.747 123.188 120.400 0.068 0.000 3.061 320 D HA 0.211 4.845 4.640 -0.011 0.000 0.243 320 D C 1.890 178.192 176.300 0.005 0.000 1.572 320 D CA 1.082 55.102 54.000 0.034 0.000 1.269 320 D CB -0.071 40.752 40.800 0.039 0.000 1.023 320 D HN 0.415 nan 8.370 nan 0.000 0.280 321 A N 0.496 123.322 122.820 0.010 0.000 2.015 321 A HA -0.016 4.298 4.320 -0.011 0.000 0.219 321 A C 2.223 179.756 177.584 -0.085 0.000 1.163 321 A CA 1.278 53.304 52.037 -0.017 0.000 0.646 321 A CB -0.825 18.166 19.000 -0.015 0.000 0.806 321 A HN 0.387 nan 8.150 nan 0.000 0.448 322 L N 0.353 121.477 121.223 -0.165 0.000 2.042 322 L HA -0.149 4.184 4.340 -0.011 0.000 0.210 322 L C 2.501 179.180 176.870 -0.317 0.000 1.076 322 L CA 2.936 57.508 54.840 -0.446 0.000 0.749 322 L CB -0.477 41.021 42.059 -0.935 0.000 0.893 322 L HN 0.542 nan 8.230 nan 0.000 0.432 323 T N -4.380 110.070 114.554 -0.174 0.000 3.018 323 T HA 0.106 4.449 4.350 -0.011 0.000 0.246 323 T C 1.029 175.691 174.700 -0.063 0.000 1.026 323 T CA 0.456 62.501 62.100 -0.091 0.000 1.081 323 T CB -0.585 68.268 68.868 -0.025 0.000 0.970 323 T HN 0.608 nan 8.240 nan 0.000 0.475 324 V N 0.858 120.752 119.914 -0.034 0.000 4.931 324 V HA -0.264 3.849 4.120 -0.011 0.000 0.254 324 V C 0.398 176.490 176.094 -0.002 0.000 0.620 324 V CA 0.869 63.169 62.300 -0.000 0.000 0.715 324 V CB -3.546 28.299 31.823 0.036 0.000 0.589 324 V HN 0.799 nan 8.190 nan 0.000 0.982 325 T N -1.287 113.261 114.554 -0.011 0.000 3.897 325 T HA -0.282 4.061 4.350 -0.011 0.000 0.353 325 T C 0.269 174.951 174.700 -0.030 0.000 0.758 325 T CA 1.537 63.626 62.100 -0.018 0.000 1.883 325 T CB -1.724 67.140 68.868 -0.005 0.000 1.849 325 T HN 1.351 nan 8.240 nan 0.000 0.791 326 N N 0.780 119.454 118.700 -0.043 0.000 2.444 326 N HA 0.253 4.987 4.740 -0.011 0.000 0.262 326 N C -1.951 173.512 175.510 -0.079 0.000 0.974 326 N CA -2.231 50.789 53.050 -0.050 0.000 0.933 326 N CB 2.179 40.636 38.487 -0.049 0.000 1.137 326 N HN -0.074 nan 8.380 nan 0.000 0.498 327 P HA -0.140 nan 4.420 nan 0.000 0.215 327 P C 1.284 178.513 177.300 -0.119 0.000 1.157 327 P CA 2.173 65.212 63.100 -0.102 0.000 0.868 327 P CB 0.303 31.954 31.700 -0.082 0.000 0.788 328 K N 0.482 120.821 120.400 -0.101 0.000 2.057 328 K HA -0.150 4.164 4.320 -0.011 0.000 0.207 328 K C 2.169 178.689 176.600 -0.133 0.000 1.049 328 K CA 1.642 57.862 56.287 -0.112 0.000 0.931 328 K CB -1.476 30.973 32.500 -0.086 0.000 0.714 328 K HN 0.152 nan 8.250 nan 0.000 0.440 329 R N -0.453 119.975 120.500 -0.119 0.000 2.092 329 R HA 0.131 4.464 4.340 -0.011 0.000 0.231 329 R C 2.452 178.719 176.300 -0.054 0.000 1.119 329 R CA 1.336 57.394 56.100 -0.069 0.000 0.970 329 R CB -0.505 29.737 30.300 -0.096 0.000 0.864 329 R HN 0.469 nan 8.270 nan 0.000 0.440 330 I N 0.714 121.208 120.570 -0.126 0.000 2.179 330 I HA -0.275 3.889 4.170 -0.011 0.000 0.242 330 I C 2.648 178.573 176.117 -0.319 0.000 1.088 330 I CA 1.335 62.498 61.300 -0.228 0.000 1.357 330 I CB -0.454 37.387 38.000 -0.266 0.000 1.051 330 I HN 0.160 nan 8.210 nan 0.000 0.409 331 A N 0.413 123.075 122.820 -0.263 0.000 1.908 331 A HA -0.242 4.072 4.320 -0.011 0.000 0.218 331 A C 2.397 179.825 177.584 -0.260 0.000 1.181 331 A CA 2.660 54.541 52.037 -0.260 0.000 0.627 331 A CB -1.211 17.669 19.000 -0.200 0.000 0.818 331 A HN 0.417 nan 8.150 nan 0.000 0.445 332 T N 0.297 114.686 114.554 -0.275 0.000 2.674 332 T HA -0.038 4.305 4.350 -0.011 0.000 0.265 332 T C 2.254 176.732 174.700 -0.371 0.000 1.039 332 T CA 1.760 63.610 62.100 -0.417 0.000 1.150 332 T CB -0.562 67.915 68.868 -0.651 0.000 0.864 332 T HN 0.633 nan 8.240 nan 0.000 0.427 333 A N 1.007 123.743 122.820 -0.140 0.000 1.940 333 A HA -0.069 4.245 4.320 -0.011 0.000 0.219 333 A C 2.301 179.967 177.584 0.138 0.000 1.176 333 A CA 1.355 53.493 52.037 0.169 0.000 0.631 333 A CB -0.859 18.360 19.000 0.364 0.000 0.814 333 A HN 0.536 nan 8.150 nan 0.000 0.446 334 I N -0.655 119.849 120.570 -0.110 0.000 2.179 334 I HA -0.267 3.897 4.170 -0.011 0.000 0.242 334 I C 2.611 178.698 176.117 -0.051 0.000 1.088 334 I CA 1.830 63.047 61.300 -0.139 0.000 1.357 334 I CB -0.310 37.417 38.000 -0.454 0.000 1.051 334 I HN 0.588 nan 8.210 nan 0.000 0.409 335 E N 1.690 121.819 120.200 -0.118 0.000 2.051 335 E HA -0.256 4.087 4.350 -0.011 0.000 0.192 335 E C 1.886 178.450 176.600 -0.060 0.000 0.991 335 E CA 1.384 57.724 56.400 -0.101 0.000 0.799 335 E CB 0.024 29.630 29.700 -0.156 0.000 0.748 335 E HN 0.392 nan 8.360 nan 0.000 0.449 336 K N 0.370 120.722 120.400 -0.080 0.000 2.525 336 K HA 0.005 4.319 4.320 -0.011 0.000 0.192 336 K C -0.043 176.595 176.600 0.064 0.000 1.029 336 K CA 0.214 56.486 56.287 -0.024 0.000 1.029 336 K CB 0.096 32.553 32.500 -0.070 0.000 0.814 336 K HN 0.086 nan 8.250 nan 0.000 0.503 337 K N -0.527 119.905 120.400 0.054 0.000 3.156 337 K HA -0.245 4.068 4.320 -0.011 0.000 0.266 337 K C 0.557 177.090 176.600 -0.112 0.000 0.966 337 K CA 0.196 56.483 56.287 0.001 0.000 0.719 337 K CB -1.214 31.351 32.500 0.108 0.000 1.333 337 K HN 0.344 nan 8.250 nan 0.000 0.468 338 A N -0.192 122.620 122.820 -0.013 0.000 2.030 338 A HA 0.451 4.764 4.320 -0.011 0.000 0.215 338 A C 0.821 178.406 177.584 0.000 0.000 1.164 338 A CA 1.332 53.447 52.037 0.129 0.000 0.697 338 A CB 0.290 19.430 19.000 0.234 0.000 0.827 338 A HN 0.654 nan 8.150 nan 0.000 0.457 339 A N -0.734 121.815 122.820 -0.451 0.000 2.515 339 A HA 0.563 4.877 4.320 -0.011 0.000 0.299 339 A C -1.275 175.537 177.584 -1.287 0.000 1.179 339 A CA 0.245 51.903 52.037 -0.631 0.000 0.656 339 A CB 0.357 19.188 19.000 -0.282 0.000 1.306 339 A HN 0.280 nan 8.150 nan 0.000 0.459 340 D N -1.408 118.330 120.400 -1.103 0.000 2.636 340 D HA 0.542 5.175 4.640 -0.011 0.000 0.270 340 D C -0.256 175.509 176.300 -0.892 0.000 1.430 340 D CA 0.738 53.964 54.000 -1.290 0.000 0.796 340 D CB 0.438 41.120 40.800 -0.197 0.000 1.117 340 D HN 1.274 nan 8.370 nan 0.000 0.480 341 A N 0.144 122.427 122.820 -0.895 0.000 2.547 341 A HA 0.616 4.929 4.320 -0.011 0.000 0.297 341 A C -1.961 175.595 177.584 -0.045 0.000 1.056 341 A CA -0.925 50.973 52.037 -0.232 0.000 0.688 341 A CB 1.502 20.481 19.000 -0.035 0.000 1.282 341 A HN 0.187 nan 8.150 nan 0.000 0.400 342 L N 1.927 123.286 121.223 0.226 0.000 2.295 342 L HA 0.736 5.070 4.340 -0.011 0.000 0.285 342 L C -0.872 176.040 176.870 0.069 0.000 1.035 342 L CA -0.643 54.327 54.840 0.217 0.000 0.806 342 L CB 1.326 43.509 42.059 0.207 0.000 1.214 342 L HN 0.695 nan 8.230 nan 0.000 0.426 343 L N 5.946 127.196 121.223 0.046 0.000 2.315 343 L HA 0.391 4.724 4.340 -0.011 0.000 0.283 343 L C -0.836 176.048 176.870 0.024 0.000 1.089 343 L CA 0.358 55.208 54.840 0.018 0.000 0.833 343 L CB 0.652 42.719 42.059 0.014 0.000 1.170 343 L HN 0.711 nan 8.230 nan 0.000 0.442 344 L N 6.165 127.399 121.223 0.019 0.000 2.276 344 L HA 0.449 4.783 4.340 -0.011 0.000 0.286 344 L C -0.640 176.253 176.870 0.039 0.000 1.024 344 L CA -0.460 54.391 54.840 0.018 0.000 0.826 344 L CB 0.342 42.402 42.059 0.002 0.000 1.211 344 L HN 0.623 nan 8.230 nan 0.000 0.422 345 K N 4.410 124.832 120.400 0.036 0.000 2.389 345 K HA 0.175 4.489 4.320 -0.011 0.000 0.261 345 K C 1.041 177.662 176.600 0.035 0.000 1.014 345 K CA -0.419 55.896 56.287 0.046 0.000 0.920 345 K CB 1.826 34.352 32.500 0.042 0.000 1.149 345 K HN 0.591 nan 8.250 nan 0.000 0.444 346 V N 0.506 120.448 119.914 0.048 0.000 2.324 346 V HA -0.335 3.779 4.120 -0.011 0.000 0.250 346 V C 1.767 177.861 176.094 -0.000 0.000 1.060 346 V CA 2.054 64.373 62.300 0.031 0.000 1.042 346 V CB -0.567 31.286 31.823 0.050 0.000 0.650 346 V HN 0.861 nan 8.190 nan 0.000 0.450 347 N N 0.592 119.290 118.700 -0.003 0.000 2.512 347 N HA -0.207 4.527 4.740 -0.011 0.000 0.183 347 N C 1.823 177.326 175.510 -0.012 0.000 1.073 347 N CA 1.721 54.760 53.050 -0.019 0.000 0.911 347 N CB -0.362 38.111 38.487 -0.024 0.000 0.964 347 N HN 0.767 nan 8.380 nan 0.000 0.447 348 Q N -0.166 119.634 119.800 -0.000 0.000 2.311 348 Q HA 0.184 4.518 4.340 -0.011 0.000 0.203 348 Q C 1.711 177.711 176.000 0.001 0.000 0.954 348 Q CA 0.463 56.268 55.803 0.003 0.000 0.885 348 Q CB 0.180 28.925 28.738 0.011 0.000 0.963 348 Q HN 0.498 nan 8.270 nan 0.000 0.471 349 I N -2.503 118.064 120.570 -0.004 0.000 3.445 349 I HA 0.179 4.342 4.170 -0.011 0.000 0.288 349 I C 1.049 177.159 176.117 -0.012 0.000 1.198 349 I CA 1.046 62.342 61.300 -0.008 0.000 1.417 349 I CB 0.727 38.720 38.000 -0.012 0.000 1.205 349 I HN 0.348 nan 8.210 nan 0.000 0.448 350 G N 1.068 109.857 108.800 -0.017 0.000 2.195 350 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.224 350 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.224 350 G C 0.446 175.329 174.900 -0.028 0.000 0.990 350 G CA 0.340 45.425 45.100 -0.025 0.000 0.639 350 G HN 0.575 nan 8.290 nan 0.000 0.514 351 T N -2.334 112.209 114.554 -0.019 0.000 2.906 351 T HA 0.671 5.014 4.350 -0.011 0.000 0.295 351 T C 1.005 175.700 174.700 -0.008 0.000 1.075 351 T CA -0.004 62.087 62.100 -0.014 0.000 1.005 351 T CB 2.086 70.959 68.868 0.009 0.000 1.136 351 T HN 0.860 nan 8.240 nan 0.000 0.498 352 L N 1.870 123.089 121.223 -0.006 0.000 2.046 352 L HA 0.050 4.383 4.340 -0.011 0.000 0.208 352 L C 2.572 179.468 176.870 0.043 0.000 1.077 352 L CA 2.011 56.871 54.840 0.032 0.000 0.747 352 L CB -1.270 40.824 42.059 0.058 0.000 0.896 352 L HN 0.856 nan 8.230 nan 0.000 0.432 353 S N -0.382 115.340 115.700 0.035 0.000 2.359 353 S HA -0.216 4.248 4.470 -0.011 0.000 0.224 353 S C 1.790 176.397 174.600 0.012 0.000 1.035 353 S CA 1.673 59.889 58.200 0.027 0.000 1.018 353 S CB -0.335 62.883 63.200 0.030 0.000 0.876 353 S HN 0.563 nan 8.310 nan 0.000 0.448 354 E N 0.844 121.047 120.200 0.006 0.000 2.150 354 E HA -0.053 4.291 4.350 -0.011 0.000 0.193 354 E C 2.256 178.848 176.600 -0.014 0.000 0.985 354 E CA 1.069 57.463 56.400 -0.009 0.000 0.814 354 E CB -0.091 29.603 29.700 -0.011 0.000 0.752 354 E HN 0.336 nan 8.360 nan 0.000 0.466 355 S N 0.885 116.585 115.700 0.001 0.000 2.356 355 S HA -0.125 4.339 4.470 -0.011 0.000 0.223 355 S C 2.041 176.639 174.600 -0.004 0.000 1.032 355 S CA 0.791 58.994 58.200 0.004 0.000 1.005 355 S CB -0.157 63.066 63.200 0.039 0.000 0.867 355 S HN 0.199 nan 8.310 nan 0.000 0.449 356 I N 1.480 122.059 120.570 0.016 0.000 2.208 356 I HA -0.231 3.933 4.170 -0.011 0.000 0.245 356 I C 2.560 178.666 176.117 -0.019 0.000 1.097 356 I CA 1.258 62.565 61.300 0.013 0.000 1.363 356 I CB -0.270 37.747 38.000 0.028 0.000 1.051 356 I HN 0.246 nan 8.210 nan 0.000 0.413 357 K N 1.180 121.565 120.400 -0.025 0.000 2.057 357 K HA -0.201 4.113 4.320 -0.011 0.000 0.207 357 K C 2.199 178.748 176.600 -0.085 0.000 1.049 357 K CA 1.500 57.760 56.287 -0.045 0.000 0.931 357 K CB -0.113 32.363 32.500 -0.040 0.000 0.714 357 K HN 0.308 nan 8.250 nan 0.000 0.440 358 A N 0.940 123.704 122.820 -0.094 0.000 1.933 358 A HA -0.119 4.195 4.320 -0.011 0.000 0.218 358 A C 2.292 179.751 177.584 -0.208 0.000 1.175 358 A CA 1.880 53.835 52.037 -0.136 0.000 0.628 358 A CB -0.740 18.197 19.000 -0.104 0.000 0.814 358 A HN 0.480 nan 8.150 nan 0.000 0.444 359 A N -0.797 121.890 122.820 -0.222 0.000 1.898 359 A HA -0.191 4.123 4.320 -0.011 0.000 0.216 359 A C 2.128 179.396 177.584 -0.526 0.000 1.181 359 A CA 1.638 53.407 52.037 -0.446 0.000 0.620 359 A CB -0.563 18.241 19.000 -0.326 0.000 0.819 359 A HN 0.636 nan 8.150 nan 0.000 0.442 360 Q N -0.410 119.281 119.800 -0.183 0.000 2.084 360 Q HA -0.181 4.153 4.340 -0.011 0.000 0.202 360 Q C 1.493 177.456 176.000 -0.061 0.000 0.978 360 Q CA 1.513 57.309 55.803 -0.013 0.000 0.844 360 Q CB -0.200 28.553 28.738 0.025 0.000 0.898 360 Q HN 0.587 nan 8.270 nan 0.000 0.426 361 D N -0.152 120.165 120.400 -0.138 0.000 2.144 361 D HA -0.094 4.540 4.640 -0.011 0.000 0.199 361 D C 1.995 178.152 176.300 -0.238 0.000 0.984 361 D CA 1.051 54.951 54.000 -0.168 0.000 0.834 361 D CB -0.123 40.561 40.800 -0.194 0.000 0.955 361 D HN 0.064 nan 8.370 nan 0.000 0.465 362 S N 0.520 116.033 115.700 -0.312 0.000 2.348 362 S HA -0.134 4.330 4.470 -0.011 0.000 0.221 362 S C 1.822 176.393 174.600 -0.049 0.000 1.033 362 S CA 0.697 58.708 58.200 -0.315 0.000 1.010 362 S CB -0.435 62.604 63.200 -0.269 0.000 0.891 362 S HN 0.155 nan 8.310 nan 0.000 0.442 363 F N 2.142 122.098 119.950 0.011 0.000 2.120 363 F HA -0.100 4.420 4.527 -0.012 0.000 0.300 363 F C 2.652 178.460 175.800 0.014 0.000 1.095 363 F CA 0.237 58.258 58.000 0.035 0.000 1.249 363 F CB -1.438 37.570 39.000 0.014 0.000 0.995 363 F HN 0.192 nan 8.300 nan 0.000 0.480 364 A N -0.122 122.786 122.820 0.147 0.000 1.940 364 A HA -0.035 4.279 4.320 -0.011 0.000 0.219 364 A C 2.268 179.875 177.584 0.039 0.000 1.176 364 A CA 1.766 53.837 52.037 0.057 0.000 0.631 364 A CB -1.163 17.834 19.000 -0.004 0.000 0.814 364 A HN 0.281 nan 8.150 nan 0.000 0.446 365 A N -1.898 120.926 122.820 0.008 0.000 2.278 365 A HA 0.429 4.743 4.320 -0.011 0.000 0.212 365 A C 1.732 179.449 177.584 0.222 0.000 1.213 365 A CA 1.090 53.138 52.037 0.018 0.000 0.840 365 A CB -1.016 17.852 19.000 -0.221 0.000 0.866 365 A HN 1.898 nan 8.150 nan 0.000 0.489 366 G N -2.341 106.615 108.800 0.259 0.000 2.148 366 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.254 366 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.254 366 G C -0.048 175.171 174.900 0.532 0.000 0.981 366 G CA 0.313 45.625 45.100 0.355 0.000 0.670 366 G HN 0.389 nan 8.290 nan 0.000 0.528 367 W N 0.487 121.883 121.300 0.160 0.000 2.129 367 W HA 0.596 5.253 4.660 -0.006 0.000 0.349 367 W C 1.109 177.635 176.519 0.012 0.000 1.279 367 W CA 0.387 57.784 57.345 0.086 0.000 1.306 367 W CB 0.362 29.830 29.460 0.015 0.000 1.140 367 W HN 0.420 nan 8.180 nan 0.000 0.613 368 G N -0.079 108.713 108.800 -0.013 0.000 2.522 368 G HA2 0.565 4.519 3.960 -0.011 0.000 0.304 368 G HA3 0.565 4.519 3.960 -0.011 0.000 0.304 368 G C -1.681 173.290 174.900 0.119 0.000 1.210 368 G CA -0.645 44.428 45.100 -0.046 0.000 0.960 368 G HN 0.278 nan 8.290 nan 0.000 0.497 369 V N 0.925 120.926 119.914 0.146 0.000 2.569 369 V HA 0.389 4.503 4.120 -0.011 0.000 0.301 369 V C -0.325 175.813 176.094 0.074 0.000 1.044 369 V CA -0.476 61.848 62.300 0.041 0.000 0.874 369 V CB 1.740 33.468 31.823 -0.158 0.000 1.002 369 V HN 0.795 nan 8.190 nan 0.000 0.424 370 M N 5.616 125.227 119.600 0.019 0.000 2.047 370 M HA 0.509 4.983 4.480 -0.011 0.000 0.342 370 M C -0.904 175.397 176.300 0.002 0.000 1.058 370 M CA -0.480 54.811 55.300 -0.015 0.000 0.991 370 M CB 1.194 33.717 32.600 -0.128 0.000 1.474 370 M HN 0.486 nan 8.290 nan 0.000 0.419 371 V N 3.713 123.646 119.914 0.032 0.000 2.655 371 V HA 0.147 4.261 4.120 -0.011 0.000 0.300 371 V C 0.271 176.382 176.094 0.028 0.000 1.044 371 V CA 0.158 62.484 62.300 0.043 0.000 1.095 371 V CB 1.236 33.096 31.823 0.062 0.000 0.952 371 V HN 0.879 nan 8.190 nan 0.000 0.485 372 S N 3.343 119.074 115.700 0.052 0.000 2.513 372 S HA 0.509 4.973 4.470 -0.011 0.000 0.299 372 S C -0.287 174.409 174.600 0.160 0.000 1.087 372 S CA -0.860 57.383 58.200 0.073 0.000 1.012 372 S CB 0.759 64.017 63.200 0.096 0.000 1.044 372 S HN 0.975 nan 8.310 nan 0.000 0.485 373 H N 2.387 121.483 119.070 0.044 0.000 2.639 373 H HA 0.602 5.152 4.556 -0.011 0.000 0.373 373 H C 0.008 175.353 175.328 0.028 0.000 1.372 373 H CA -1.024 55.048 56.048 0.040 0.000 1.448 373 H CB 0.448 30.233 29.762 0.037 0.000 1.544 373 H HN 0.316 nan 8.280 nan 0.000 0.615 374 R N -0.227 120.278 120.500 0.008 0.000 2.923 374 R HA 0.126 4.459 4.340 -0.011 0.000 0.252 374 R C 1.306 177.438 176.300 -0.280 0.000 1.130 374 R CA -0.243 55.785 56.100 -0.120 0.000 1.043 374 R CB 1.325 31.602 30.300 -0.039 0.000 1.205 374 R HN 0.907 nan 8.270 nan 0.000 0.495 375 S N -0.648 114.930 115.700 -0.203 0.000 2.368 375 S HA -0.037 4.427 4.470 -0.011 0.000 0.224 375 S C 1.145 175.670 174.600 -0.124 0.000 1.029 375 S CA 0.773 58.856 58.200 -0.195 0.000 0.988 375 S CB -0.271 62.858 63.200 -0.119 0.000 0.838 375 S HN 0.693 nan 8.310 nan 0.000 0.462 376 G N 2.494 111.248 108.800 -0.077 0.000 2.663 376 G HA2 0.475 4.429 3.960 -0.011 0.000 0.320 376 G HA3 0.475 4.429 3.960 -0.011 0.000 0.320 376 G C -0.244 174.635 174.900 -0.035 0.000 0.937 376 G CA -0.442 44.632 45.100 -0.043 0.000 1.332 376 G HN 0.177 nan 8.290 nan 0.000 0.461 377 E N 0.430 120.616 120.200 -0.024 0.000 2.561 377 E HA 0.616 4.959 4.350 -0.011 0.000 0.254 377 E C 0.730 177.343 176.600 0.022 0.000 1.213 377 E CA -0.173 56.231 56.400 0.007 0.000 0.995 377 E CB 1.683 31.401 29.700 0.030 0.000 1.233 377 E HN 0.543 nan 8.360 nan 0.000 0.556 378 T N -2.981 111.595 114.554 0.038 0.000 2.716 378 T HA 0.203 4.546 4.350 -0.011 0.000 0.286 378 T C 0.746 175.478 174.700 0.053 0.000 1.052 378 T CA -0.675 61.450 62.100 0.041 0.000 1.024 378 T CB 0.980 69.867 68.868 0.032 0.000 1.349 378 T HN 0.397 nan 8.240 nan 0.000 0.525 379 E N 0.274 120.506 120.200 0.053 0.000 2.478 379 E HA -0.069 4.275 4.350 -0.011 0.000 0.198 379 E C 0.157 176.797 176.600 0.066 0.000 1.046 379 E CA 0.155 56.588 56.400 0.056 0.000 0.870 379 E CB -0.322 29.409 29.700 0.050 0.000 0.818 379 E HN 0.691 nan 8.360 nan 0.000 0.527 380 D N 2.227 122.671 120.400 0.073 0.000 2.455 380 D HA -0.034 4.599 4.640 -0.011 0.000 0.241 380 D C 0.339 176.709 176.300 0.117 0.000 1.138 380 D CA 0.738 54.797 54.000 0.099 0.000 0.877 380 D CB 1.126 41.985 40.800 0.099 0.000 1.187 380 D HN 0.129 nan 8.370 nan 0.000 0.451 381 T N 1.154 115.786 114.554 0.130 0.000 3.215 381 T HA 0.047 4.390 4.350 -0.011 0.000 0.271 381 T C 1.569 176.340 174.700 0.119 0.000 1.012 381 T CA -0.601 61.562 62.100 0.106 0.000 0.899 381 T CB -0.478 68.429 68.868 0.066 0.000 1.089 381 T HN 0.339 nan 8.240 nan 0.000 0.552 382 F N 3.274 123.254 119.950 0.050 0.000 2.091 382 F HA -0.087 4.433 4.527 -0.011 0.000 0.299 382 F C 1.857 177.689 175.800 0.054 0.000 1.103 382 F CA 1.896 59.929 58.000 0.054 0.000 1.228 382 F CB -0.243 38.787 39.000 0.050 0.000 0.984 382 F HN 0.372 nan 8.300 nan 0.000 0.477 383 I N -1.466 119.214 120.570 0.183 0.000 2.756 383 I HA -0.048 4.115 4.170 -0.011 0.000 0.262 383 I C 2.194 178.302 176.117 -0.015 0.000 1.225 383 I CA 1.184 62.547 61.300 0.105 0.000 1.472 383 I CB -1.159 36.935 38.000 0.156 0.000 1.094 383 I HN 0.125 nan 8.210 nan 0.000 0.454 384 A N 1.994 124.792 122.820 -0.037 0.000 1.855 384 A HA -0.195 4.119 4.320 -0.011 0.000 0.215 384 A C 1.809 179.321 177.584 -0.121 0.000 1.191 384 A CA 2.159 54.151 52.037 -0.075 0.000 0.613 384 A CB -0.889 18.072 19.000 -0.066 0.000 0.829 384 A HN 0.479 nan 8.150 nan 0.000 0.442 385 D N -0.615 119.689 120.400 -0.160 0.000 2.144 385 D HA -0.113 4.521 4.640 -0.011 0.000 0.199 385 D C 1.784 177.979 176.300 -0.175 0.000 0.984 385 D CA 1.112 55.029 54.000 -0.139 0.000 0.834 385 D CB -0.144 40.556 40.800 -0.167 0.000 0.955 385 D HN 0.335 nan 8.370 nan 0.000 0.465 386 L N 0.269 121.301 121.223 -0.317 0.000 2.017 386 L HA -0.104 4.230 4.340 -0.011 0.000 0.208 386 L C 2.159 179.013 176.870 -0.026 0.000 1.073 386 L CA 1.293 56.023 54.840 -0.184 0.000 0.745 386 L CB -0.625 41.366 42.059 -0.113 0.000 0.894 386 L HN 0.009 nan 8.230 nan 0.000 0.432 387 V N -1.166 118.739 119.914 -0.015 0.000 2.392 387 V HA -0.252 3.862 4.120 -0.011 0.000 0.249 387 V C 2.387 178.502 176.094 0.036 0.000 1.059 387 V CA 1.966 64.285 62.300 0.031 0.000 1.051 387 V CB -0.036 31.805 31.823 0.029 0.000 0.658 387 V HN 0.360 nan 8.190 nan 0.000 0.455 388 V N 0.599 120.509 119.914 -0.007 0.000 2.270 388 V HA -0.089 4.024 4.120 -0.011 0.000 0.245 388 V C 2.744 178.917 176.094 0.132 0.000 1.043 388 V CA 2.025 64.333 62.300 0.013 0.000 1.014 388 V CB -1.513 30.228 31.823 -0.136 0.000 0.645 388 V HN 0.612 nan 8.190 nan 0.000 0.447 389 G N -0.197 108.687 108.800 0.140 0.000 2.469 389 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.220 389 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.220 389 G C 1.486 176.458 174.900 0.120 0.000 1.136 389 G CA 0.874 46.074 45.100 0.167 0.000 0.759 389 G HN 0.496 nan 8.290 nan 0.000 0.562 390 L N -1.096 120.197 121.223 0.117 0.000 2.591 390 L HA 0.270 4.604 4.340 -0.011 0.000 0.228 390 L C 1.639 178.599 176.870 0.151 0.000 1.133 390 L CA -0.023 54.920 54.840 0.171 0.000 0.880 390 L CB 0.096 42.286 42.059 0.219 0.000 1.033 390 L HN 0.223 nan 8.230 nan 0.000 0.450 391 R N 0.439 120.990 120.500 0.085 0.000 3.525 391 R HA -0.228 4.105 4.340 -0.011 0.000 0.276 391 R C 1.452 177.748 176.300 -0.007 0.000 1.116 391 R CA 0.716 56.822 56.100 0.010 0.000 0.745 391 R CB -1.464 28.785 30.300 -0.085 0.000 1.185 391 R HN 0.510 nan 8.270 nan 0.000 0.454 392 T N -4.232 110.395 114.554 0.122 0.000 2.985 392 T HA 0.096 4.440 4.350 -0.011 0.000 0.266 392 T C 1.596 176.375 174.700 0.131 0.000 1.076 392 T CA 1.405 63.634 62.100 0.215 0.000 1.135 392 T CB 0.252 69.308 68.868 0.314 0.000 0.890 392 T HN 0.895 nan 8.240 nan 0.000 0.480 393 G N 1.361 110.219 108.800 0.097 0.000 2.184 393 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.264 393 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.264 393 G C -0.100 174.911 174.900 0.184 0.000 0.975 393 G CA 0.425 45.585 45.100 0.099 0.000 0.642 393 G HN 1.084 nan 8.290 nan 0.000 0.536 394 Q N -1.148 118.772 119.800 0.200 0.000 2.320 394 Q HA 0.780 5.114 4.340 -0.011 0.000 0.272 394 Q C -1.129 174.968 176.000 0.161 0.000 1.023 394 Q CA -1.115 54.833 55.803 0.241 0.000 0.855 394 Q CB 2.318 31.228 28.738 0.287 0.000 1.367 394 Q HN 0.660 nan 8.270 nan 0.000 0.406 395 I N 1.232 121.916 120.570 0.190 0.000 2.686 395 I HA 0.490 4.654 4.170 -0.011 0.000 0.295 395 I C -1.658 174.517 176.117 0.097 0.000 1.114 395 I CA -0.759 60.605 61.300 0.107 0.000 1.038 395 I CB 2.144 40.200 38.000 0.093 0.000 1.238 395 I HN 0.693 nan 8.210 nan 0.000 0.420 396 K N 5.088 125.471 120.400 -0.029 0.000 2.389 396 K HA 0.337 4.651 4.320 -0.011 0.000 0.261 396 K C -0.628 175.718 176.600 -0.424 0.000 1.014 396 K CA -0.176 56.023 56.287 -0.147 0.000 0.920 396 K CB 1.347 33.748 32.500 -0.165 0.000 1.149 396 K HN 0.709 nan 8.250 nan 0.000 0.444 397 T N 2.010 116.347 114.554 -0.362 0.000 3.337 397 T HA 0.336 4.679 4.350 -0.011 0.000 0.299 397 T C -0.103 174.542 174.700 -0.092 0.000 0.998 397 T CA 0.392 62.300 62.100 -0.319 0.000 0.948 397 T CB -0.017 68.832 68.868 -0.032 0.000 1.170 397 T HN 0.953 nan 8.240 nan 0.000 0.508 398 G N 1.026 109.737 108.800 -0.149 0.000 2.462 398 G HA2 0.368 4.321 3.960 -0.011 0.000 0.685 398 G HA3 0.368 4.321 3.960 -0.011 0.000 0.685 398 G C -0.135 174.773 174.900 0.014 0.000 1.295 398 G CA -0.429 44.738 45.100 0.112 0.000 0.941 398 G HN 0.718 nan 8.290 nan 0.000 0.554 399 A N 0.469 123.290 122.820 0.002 0.000 2.429 399 A HA 0.652 4.965 4.320 -0.011 0.000 0.242 399 A C -0.962 176.465 177.584 -0.261 0.000 1.088 399 A CA 0.010 51.962 52.037 -0.141 0.000 0.784 399 A CB 0.014 18.937 19.000 -0.129 0.000 1.038 399 A HN 0.847 nan 8.150 nan 0.000 0.501 400 P HA 0.327 nan 4.420 nan 0.000 0.228 400 P C -0.594 176.418 177.300 -0.480 0.000 1.748 400 P CA 0.866 63.710 63.100 -0.426 0.000 0.909 400 P CB -0.486 30.946 31.700 -0.446 0.000 1.882 401 A N 0.849 123.468 122.820 -0.335 0.000 2.589 401 A HA 0.708 5.022 4.320 -0.011 0.000 0.296 401 A C -0.754 176.795 177.584 -0.058 0.000 1.062 401 A CA -0.744 51.192 52.037 -0.169 0.000 0.686 401 A CB 1.249 20.166 19.000 -0.138 0.000 1.282 401 A HN 0.157 nan 8.150 nan 0.000 0.404 402 R N 0.762 121.257 120.500 -0.009 0.000 1.181 402 R HA -0.105 4.228 4.340 -0.011 0.000 0.422 402 R C 0.378 176.687 176.300 0.014 0.000 1.335 402 R CA 0.556 56.663 56.100 0.013 0.000 1.047 402 R CB -1.372 28.939 30.300 0.019 0.000 3.189 402 R HN 0.823 nan 8.270 nan 0.000 0.504 403 S N 1.649 117.362 115.700 0.022 0.000 2.515 403 S HA -0.116 4.348 4.470 -0.011 0.000 0.231 403 S C 1.659 176.281 174.600 0.036 0.000 0.987 403 S CA 1.024 59.240 58.200 0.026 0.000 0.936 403 S CB -0.015 63.202 63.200 0.028 0.000 0.766 403 S HN 0.704 nan 8.310 nan 0.000 0.528 404 E N 1.717 121.941 120.200 0.039 0.000 2.338 404 E HA -0.128 4.215 4.350 -0.011 0.000 0.197 404 E C 1.415 178.055 176.600 0.066 0.000 1.007 404 E CA 0.668 57.098 56.400 0.051 0.000 0.849 404 E CB -0.048 29.679 29.700 0.045 0.000 0.774 404 E HN 0.340 nan 8.360 nan 0.000 0.506 405 R N 0.287 120.822 120.500 0.058 0.000 2.074 405 R HA 0.156 4.490 4.340 -0.011 0.000 0.218 405 R C 2.474 178.799 176.300 0.043 0.000 1.137 405 R CA 0.195 56.334 56.100 0.064 0.000 0.998 405 R CB -0.880 29.449 30.300 0.048 0.000 0.895 405 R HN 0.173 nan 8.270 nan 0.000 0.442 406 L N 1.545 122.782 121.223 0.022 0.000 2.187 406 L HA -0.030 4.303 4.340 -0.011 0.000 0.213 406 L C 2.416 179.311 176.870 0.041 0.000 1.100 406 L CA 1.672 56.526 54.840 0.023 0.000 0.765 406 L CB -1.620 40.445 42.059 0.009 0.000 0.904 406 L HN 0.149 nan 8.230 nan 0.000 0.437 407 A N -0.127 122.719 122.820 0.043 0.000 1.908 407 A HA -0.244 4.069 4.320 -0.011 0.000 0.218 407 A C 2.377 179.989 177.584 0.047 0.000 1.181 407 A CA 1.786 53.850 52.037 0.046 0.000 0.627 407 A CB -0.313 18.717 19.000 0.050 0.000 0.818 407 A HN 0.247 nan 8.150 nan 0.000 0.445 408 K N -0.049 120.383 120.400 0.053 0.000 2.025 408 K HA 0.056 4.369 4.320 -0.011 0.000 0.207 408 K C 1.778 178.401 176.600 0.040 0.000 1.049 408 K CA 1.201 57.514 56.287 0.043 0.000 0.933 408 K CB -0.558 31.974 32.500 0.055 0.000 0.714 408 K HN 0.500 nan 8.250 nan 0.000 0.438 409 L N 0.937 122.212 121.223 0.087 0.000 2.083 409 L HA -0.202 4.132 4.340 -0.011 0.000 0.209 409 L C 1.770 178.745 176.870 0.176 0.000 1.083 409 L CA 1.026 55.978 54.840 0.186 0.000 0.752 409 L CB -0.522 41.638 42.059 0.168 0.000 0.899 409 L HN 0.229 nan 8.230 nan 0.000 0.433 410 N N -0.174 118.583 118.700 0.095 0.000 2.188 410 N HA -0.214 4.519 4.740 -0.011 0.000 0.184 410 N C 1.896 177.425 175.510 0.032 0.000 1.018 410 N CA 1.046 54.139 53.050 0.071 0.000 0.858 410 N CB -0.219 38.297 38.487 0.048 0.000 0.989 410 N HN 0.290 nan 8.380 nan 0.000 0.426 411 Q N 0.918 120.721 119.800 0.005 0.000 2.124 411 Q HA 0.057 4.391 4.340 -0.011 0.000 0.202 411 Q C 1.971 177.903 176.000 -0.113 0.000 0.977 411 Q CA 1.053 56.838 55.803 -0.031 0.000 0.850 411 Q CB -0.296 28.432 28.738 -0.018 0.000 0.901 411 Q HN 0.366 nan 8.270 nan 0.000 0.429 412 L N -0.460 120.643 121.223 -0.199 0.000 2.046 412 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 412 L C 2.287 178.919 176.870 -0.398 0.000 1.077 412 L CA 0.845 55.389 54.840 -0.494 0.000 0.747 412 L CB -0.489 40.962 42.059 -1.012 0.000 0.896 412 L HN 0.281 nan 8.230 nan 0.000 0.432 413 L N -0.518 120.659 121.223 -0.077 0.000 2.013 413 L HA -0.276 4.058 4.340 -0.011 0.000 0.212 413 L C 2.895 179.754 176.870 -0.017 0.000 1.073 413 L CA 1.550 56.435 54.840 0.075 0.000 0.753 413 L CB -0.566 41.569 42.059 0.128 0.000 0.890 413 L HN 0.247 nan 8.230 nan 0.000 0.432 414 R N -0.064 120.413 120.500 -0.037 0.000 2.073 414 R HA -0.120 4.213 4.340 -0.011 0.000 0.234 414 R C 2.288 178.542 176.300 -0.076 0.000 1.134 414 R CA 1.377 57.457 56.100 -0.034 0.000 0.952 414 R CB -0.461 29.832 30.300 -0.011 0.000 0.850 414 R HN 0.332 nan 8.270 nan 0.000 0.433 415 I N 0.912 121.388 120.570 -0.157 0.000 2.208 415 I HA -0.291 3.873 4.170 -0.011 0.000 0.245 415 I C 2.686 178.623 176.117 -0.300 0.000 1.097 415 I CA 1.436 62.553 61.300 -0.304 0.000 1.363 415 I CB -0.353 37.340 38.000 -0.512 0.000 1.051 415 I HN 0.297 nan 8.210 nan 0.000 0.413 416 E N 1.302 121.367 120.200 -0.225 0.000 2.058 416 E HA -0.272 4.071 4.350 -0.011 0.000 0.194 416 E C 2.033 178.586 176.600 -0.077 0.000 0.997 416 E CA 1.539 57.858 56.400 -0.134 0.000 0.801 416 E CB -0.007 29.665 29.700 -0.046 0.000 0.746 416 E HN 0.475 nan 8.360 nan 0.000 0.450 417 E N 0.212 120.380 120.200 -0.053 0.000 2.085 417 E HA -0.250 4.093 4.350 -0.011 0.000 0.194 417 E C 2.118 178.702 176.600 -0.026 0.000 0.994 417 E CA 1.336 57.721 56.400 -0.025 0.000 0.801 417 E CB -0.100 29.594 29.700 -0.011 0.000 0.743 417 E HN 0.373 nan 8.360 nan 0.000 0.453 418 E N 0.595 120.771 120.200 -0.040 0.000 2.106 418 E HA -0.150 4.193 4.350 -0.011 0.000 0.192 418 E C 2.055 178.642 176.600 -0.022 0.000 0.984 418 E CA 0.629 57.022 56.400 -0.012 0.000 0.806 418 E CB 0.106 29.822 29.700 0.026 0.000 0.750 418 E HN 0.184 nan 8.360 nan 0.000 0.458 419 L N -0.388 120.784 121.223 -0.084 0.000 2.270 419 L HA 0.109 4.443 4.340 -0.011 0.000 0.210 419 L C 1.749 178.609 176.870 -0.015 0.000 1.104 419 L CA 0.342 55.133 54.840 -0.081 0.000 0.804 419 L CB -0.607 41.326 42.059 -0.209 0.000 0.937 419 L HN 0.400 nan 8.230 nan 0.000 0.450 420 G N 0.946 109.737 108.800 -0.015 0.000 2.685 420 G HA2 -0.437 3.517 3.960 -0.011 0.000 0.329 420 G HA3 -0.437 3.517 3.960 -0.011 0.000 0.329 420 G C 0.513 175.429 174.900 0.027 0.000 1.271 420 G CA 0.730 45.835 45.100 0.009 0.000 1.003 420 G HN 0.316 nan 8.290 nan 0.000 0.549 421 D N 1.082 121.503 120.400 0.035 0.000 2.378 421 D HA 0.006 4.640 4.640 -0.011 0.000 0.222 421 D C 1.797 178.133 176.300 0.060 0.000 0.980 421 D CA 0.893 54.919 54.000 0.044 0.000 0.907 421 D CB -0.183 40.640 40.800 0.037 0.000 0.899 421 D HN 0.305 nan 8.370 nan 0.000 0.527 422 N N -0.105 118.641 118.700 0.076 0.000 2.295 422 N HA 0.226 4.959 4.740 -0.011 0.000 0.221 422 N C -1.138 174.474 175.510 0.170 0.000 1.129 422 N CA -0.150 52.975 53.050 0.125 0.000 0.836 422 N CB 0.273 38.860 38.487 0.167 0.000 1.040 422 N HN -0.024 nan 8.380 nan 0.000 0.494 423 A N -0.510 122.375 122.820 0.108 0.000 2.515 423 A HA 0.666 4.980 4.320 -0.011 0.000 0.298 423 A C -0.970 176.672 177.584 0.098 0.000 1.059 423 A CA -0.680 51.424 52.037 0.112 0.000 0.698 423 A CB 1.248 20.274 19.000 0.043 0.000 1.289 423 A HN 0.111 nan 8.150 nan 0.000 0.404 424 V N -0.715 119.264 119.914 0.110 0.000 2.823 424 V HA 0.842 4.955 4.120 -0.011 0.000 0.312 424 V C -0.537 175.667 176.094 0.184 0.000 1.072 424 V CA -0.897 61.480 62.300 0.128 0.000 0.937 424 V CB 1.454 33.330 31.823 0.088 0.000 1.013 424 V HN 1.086 nan 8.190 nan 0.000 0.430 425 F N 4.011 124.001 119.950 0.067 0.000 2.427 425 F HA 0.687 5.208 4.527 -0.011 0.000 0.352 425 F C 1.310 177.167 175.800 0.096 0.000 1.100 425 F CA 0.106 58.162 58.000 0.094 0.000 1.191 425 F CB 1.569 40.628 39.000 0.099 0.000 1.128 425 F HN 0.870 nan 8.300 nan 0.000 0.533 426 A N 5.147 127.634 122.820 -0.554 0.000 1.933 426 A HA 0.201 4.514 4.320 -0.011 0.000 0.218 426 A C 2.010 179.351 177.584 -0.405 0.000 1.175 426 A CA 1.444 53.260 52.037 -0.367 0.000 0.628 426 A CB -1.590 17.283 19.000 -0.210 0.000 0.814 426 A HN 1.675 nan 8.150 nan 0.000 0.444 427 G N -0.631 107.624 108.800 -0.910 0.000 2.651 427 G HA2 -0.417 3.536 3.960 -0.011 0.000 0.315 427 G HA3 -0.417 3.536 3.960 -0.011 0.000 0.315 427 G C 0.639 175.548 174.900 0.015 0.000 1.258 427 G CA 0.803 45.720 45.100 -0.305 0.000 1.002 427 G HN 0.517 nan 8.290 nan 0.000 0.551 428 E N 1.232 121.485 120.200 0.087 0.000 2.418 428 E HA 0.007 4.351 4.350 -0.011 0.000 0.197 428 E C 1.772 178.409 176.600 0.062 0.000 1.026 428 E CA 0.873 57.362 56.400 0.150 0.000 0.862 428 E CB -0.110 29.649 29.700 0.099 0.000 0.799 428 E HN 0.501 nan 8.360 nan 0.000 0.518 429 N N 0.172 118.876 118.700 0.006 0.000 2.313 429 N HA 0.023 4.757 4.740 -0.011 0.000 0.207 429 N C 0.764 176.214 175.510 -0.099 0.000 1.141 429 N CA -0.167 52.844 53.050 -0.065 0.000 0.830 429 N CB 0.005 38.475 38.487 -0.027 0.000 1.008 429 N HN 0.230 nan 8.380 nan 0.000 0.481 430 F N -0.354 119.593 119.950 -0.004 0.000 2.192 430 F HA -0.201 4.318 4.527 -0.014 0.000 0.301 430 F C 2.273 178.106 175.800 0.056 0.000 1.079 430 F CA 1.259 59.271 58.000 0.021 0.000 1.303 430 F CB -0.715 38.340 39.000 0.091 0.000 1.024 430 F HN 0.185 nan 8.300 nan 0.000 0.494 431 H N -0.333 118.241 119.070 -0.826 0.000 2.353 431 H HA -0.059 4.494 4.556 -0.006 0.000 0.300 431 H C 0.571 175.692 175.328 -0.344 0.000 1.090 431 H CA 2.214 57.905 56.048 -0.594 0.000 1.327 431 H CB -0.540 28.716 29.762 -0.843 0.000 1.383 431 H HN 0.537 nan 8.280 nan 0.000 0.508 432 H N -0.735 118.216 119.070 -0.200 0.000 2.507 432 H HA 0.238 4.787 4.556 -0.012 0.000 0.271 432 H C 1.640 176.877 175.328 -0.151 0.000 1.224 432 H CA 0.050 55.992 56.048 -0.177 0.000 1.000 432 H CB 0.633 30.337 29.762 -0.096 0.000 1.663 432 H HN 0.510 nan 8.280 nan 0.000 0.548 433 G N 0.870 109.648 108.800 -0.037 0.000 2.475 433 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.220 433 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.220 433 G C 1.573 176.392 174.900 -0.136 0.000 1.125 433 G CA 1.256 46.325 45.100 -0.051 0.000 0.755 433 G HN 0.593 nan 8.290 nan 0.000 0.565 434 D N 0.335 120.563 120.400 -0.287 0.000 2.269 434 D HA -0.036 4.598 4.640 -0.011 0.000 0.208 434 D C 1.808 177.921 176.300 -0.311 0.000 0.963 434 D CA 0.756 54.465 54.000 -0.484 0.000 0.864 434 D CB -0.195 39.860 40.800 -1.242 0.000 0.936 434 D HN 0.311 nan 8.370 nan 0.000 0.505 435 K N -0.430 119.846 120.400 -0.205 0.000 2.358 435 K HA 0.174 4.487 4.320 -0.011 0.000 0.200 435 K C 0.231 176.771 176.600 -0.100 0.000 1.030 435 K CA -0.634 55.563 56.287 -0.150 0.000 1.097 435 K CB 0.585 32.989 32.500 -0.159 0.000 0.862 435 K HN -0.015 nan 8.250 nan 0.000 0.534 436 L N 1.862 123.037 121.223 -0.081 0.000 2.540 436 L HA -0.013 4.321 4.340 -0.011 0.000 0.276 436 L C 0.037 176.877 176.870 -0.050 0.000 1.212 436 L CA 0.812 55.622 54.840 -0.051 0.000 0.893 436 L CB -0.287 41.748 42.059 -0.039 0.000 1.138 436 L HN 0.281 nan 8.230 nan 0.000 0.491 437 L N 4.357 125.558 121.223 -0.036 0.000 3.660 437 L HA -0.288 4.045 4.340 -0.011 0.000 0.440 437 L C 0.188 177.033 176.870 -0.042 0.000 1.262 437 L CA 0.956 55.777 54.840 -0.030 0.000 0.837 437 L CB -3.103 38.946 42.059 -0.017 0.000 1.689 437 L HN 1.162 nan 8.230 nan 0.000 0.890 438 H N 0.000 119.039 119.070 -0.052 0.000 2.539 438 H HA 0.000 4.550 4.556 -0.011 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