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 2xh4_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAAT 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 0.049 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 V N 3.400 123.355 119.914 0.069 0.000 2.405 2 V HA 0.298 4.408 4.120 -0.015 0.000 0.264 2 V C 1.546 177.701 176.094 0.101 0.000 1.048 2 V CA 0.907 63.280 62.300 0.122 0.000 0.966 2 V CB 0.596 32.559 31.823 0.233 0.000 1.015 2 V HN 1.287 nan 8.190 nan 0.000 0.477 3 S N 3.300 119.053 115.700 0.088 0.000 2.486 3 S HA 0.187 4.648 4.470 -0.015 0.000 0.220 3 S C 0.529 175.174 174.600 0.074 0.000 1.011 3 S CA 0.002 58.242 58.200 0.067 0.000 0.921 3 S CB 0.272 63.500 63.200 0.048 0.000 0.785 3 S HN 0.679 nan 8.310 nan 0.000 0.517 4 K N 0.229 120.683 120.400 0.089 0.000 2.557 4 K HA 0.574 4.885 4.320 -0.015 0.000 0.261 4 K C -2.275 174.384 176.600 0.097 0.000 0.932 4 K CA -0.627 55.712 56.287 0.087 0.000 0.829 4 K CB 2.397 34.932 32.500 0.058 0.000 1.358 4 K HN 0.044 nan 8.250 nan 0.000 0.430 5 V N 3.878 123.854 119.914 0.103 0.000 2.531 5 V HA 0.513 4.623 4.120 -0.015 0.000 0.301 5 V C -1.501 174.680 176.094 0.145 0.000 1.034 5 V CA -0.778 61.561 62.300 0.066 0.000 0.865 5 V CB 1.463 33.278 31.823 -0.013 0.000 0.995 5 V HN 0.768 nan 8.190 nan 0.000 0.424 6 Y N 3.237 123.524 120.300 -0.021 0.000 2.513 6 Y HA 0.796 5.336 4.550 -0.015 0.000 0.340 6 Y C -0.429 175.457 175.900 -0.024 0.000 1.055 6 Y CA -0.535 57.558 58.100 -0.013 0.000 1.020 6 Y CB 1.975 40.433 38.460 -0.003 0.000 1.301 6 Y HN 0.812 nan 8.280 nan 0.000 0.453 7 A N 6.223 128.644 122.820 -0.665 0.000 2.374 7 A HA 0.955 5.266 4.320 -0.015 0.000 0.317 7 A C -1.248 175.902 177.584 -0.725 0.000 1.094 7 A CA -0.919 50.807 52.037 -0.519 0.000 0.765 7 A CB 1.453 20.275 19.000 -0.296 0.000 1.268 7 A HN 0.885 nan 8.150 nan 0.000 0.438 8 R N 0.115 120.389 120.500 -0.376 0.000 2.836 8 R HA 0.767 5.098 4.340 -0.015 0.000 0.269 8 R C -0.710 175.482 176.300 -0.181 0.000 1.010 8 R CA -0.491 55.466 56.100 -0.239 0.000 0.930 8 R CB 1.456 31.715 30.300 -0.070 0.000 1.218 8 R HN 0.539 nan 8.270 nan 0.000 0.473 9 S N 0.589 116.189 115.700 -0.166 0.000 2.513 9 S HA 0.509 4.970 4.470 -0.015 0.000 0.276 9 S C 0.008 174.486 174.600 -0.203 0.000 1.254 9 S CA -0.397 57.652 58.200 -0.252 0.000 1.053 9 S CB 0.658 63.652 63.200 -0.344 0.000 0.958 9 S HN 0.540 nan 8.310 nan 0.000 0.491 10 V N 3.192 122.950 119.914 -0.261 0.000 3.105 10 V HA 0.719 4.830 4.120 -0.015 0.000 0.311 10 V C -1.815 174.076 176.094 -0.337 0.000 1.287 10 V CA -1.099 61.115 62.300 -0.143 0.000 1.066 10 V CB 0.903 32.717 31.823 -0.016 0.000 1.105 10 V HN 0.783 nan 8.190 nan 0.000 0.462 11 Y N 1.079 121.356 120.300 -0.038 0.000 2.377 11 Y HA 0.621 5.162 4.550 -0.015 0.000 0.339 11 Y C 0.264 176.145 175.900 -0.031 0.000 1.011 11 Y CA -0.427 57.649 58.100 -0.039 0.000 1.093 11 Y CB 1.438 39.902 38.460 0.007 0.000 1.201 11 Y HN 0.981 nan 8.280 nan 0.000 0.455 12 D N -0.639 119.804 120.400 0.072 0.000 2.440 12 D HA 0.060 4.691 4.640 -0.015 0.000 0.269 12 D C 0.985 177.328 176.300 0.072 0.000 1.249 12 D CA -0.260 53.766 54.000 0.043 0.000 1.055 12 D CB 0.349 41.143 40.800 -0.010 0.000 1.104 12 D HN 0.399 nan 8.370 nan 0.000 0.561 13 S N -1.779 113.945 115.700 0.039 0.000 2.562 13 S HA 0.018 4.479 4.470 -0.015 0.000 0.221 13 S C 1.474 176.095 174.600 0.035 0.000 0.975 13 S CA -0.044 58.179 58.200 0.038 0.000 0.918 13 S CB -0.276 62.939 63.200 0.025 0.000 0.772 13 S HN 0.446 nan 8.310 nan 0.000 0.531 14 R N 0.463 120.985 120.500 0.035 0.000 2.334 14 R HA 0.255 4.585 4.340 -0.015 0.000 0.216 14 R C 1.222 177.566 176.300 0.074 0.000 0.905 14 R CA 0.467 56.591 56.100 0.040 0.000 1.064 14 R CB 0.090 30.403 30.300 0.022 0.000 1.046 14 R HN 0.574 nan 8.270 nan 0.000 0.508 15 G N 1.431 110.299 108.800 0.114 0.000 2.132 15 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.228 15 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.228 15 G C -0.490 174.592 174.900 0.304 0.000 1.000 15 G CA -0.318 44.898 45.100 0.195 0.000 0.693 15 G HN 0.238 nan 8.290 nan 0.000 0.515 16 N N 0.906 119.710 118.700 0.172 0.000 2.405 16 N HA 0.538 5.268 4.740 -0.015 0.000 0.299 16 N C -2.772 172.630 175.510 -0.181 0.000 1.075 16 N CA -1.458 51.615 53.050 0.038 0.000 0.884 16 N CB 1.874 40.352 38.487 -0.015 0.000 1.194 16 N HN 0.004 nan 8.380 nan 0.000 0.491 17 P HA 0.122 nan 4.420 nan 0.000 0.269 17 P C -0.091 176.938 177.300 -0.453 0.000 1.209 17 P CA 0.160 62.805 63.100 -0.758 0.000 0.776 17 P CB 0.733 31.745 31.700 -1.147 0.000 0.876 18 T N 0.549 114.862 114.554 -0.401 0.000 2.754 18 T HA 0.424 4.765 4.350 -0.015 0.000 0.296 18 T C -1.331 173.221 174.700 -0.247 0.000 1.205 18 T CA -0.602 61.335 62.100 -0.271 0.000 1.009 18 T CB 0.782 69.546 68.868 -0.173 0.000 1.368 18 T HN -0.034 nan 8.240 nan 0.000 0.509 19 V N 2.551 122.353 119.914 -0.188 0.000 2.439 19 V HA 0.537 4.647 4.120 -0.015 0.000 0.282 19 V C 0.124 176.139 176.094 -0.132 0.000 1.039 19 V CA -0.454 61.744 62.300 -0.170 0.000 0.913 19 V CB 1.175 32.908 31.823 -0.150 0.000 0.983 19 V HN 0.840 nan 8.190 nan 0.000 0.460 20 E N 3.972 124.098 120.200 -0.124 0.000 2.187 20 E HA 0.633 4.974 4.350 -0.015 0.000 0.268 20 E C -1.683 174.863 176.600 -0.090 0.000 0.896 20 E CA -0.527 55.823 56.400 -0.083 0.000 0.766 20 E CB 2.088 31.758 29.700 -0.050 0.000 1.142 20 E HN 0.454 nan 8.360 nan 0.000 0.408 21 V N 4.119 123.994 119.914 -0.065 0.000 2.513 21 V HA 0.332 4.443 4.120 -0.015 0.000 0.299 21 V C -0.551 175.547 176.094 0.007 0.000 1.035 21 V CA -0.656 61.611 62.300 -0.056 0.000 0.889 21 V CB 1.750 33.523 31.823 -0.085 0.000 0.988 21 V HN 0.754 nan 8.190 nan 0.000 0.440 22 E N 3.711 123.943 120.200 0.054 0.000 2.165 22 E HA 0.523 4.863 4.350 -0.015 0.000 0.266 22 E C -1.496 175.156 176.600 0.087 0.000 0.889 22 E CA -0.771 55.682 56.400 0.088 0.000 0.756 22 E CB 2.257 32.029 29.700 0.121 0.000 1.131 22 E HN 0.344 nan 8.360 nan 0.000 0.411 23 L N 2.508 123.792 121.223 0.102 0.000 2.296 23 L HA 0.326 4.656 4.340 -0.015 0.000 0.286 23 L C -0.211 176.771 176.870 0.187 0.000 1.023 23 L CA -0.070 54.836 54.840 0.110 0.000 0.812 23 L CB 1.888 43.991 42.059 0.074 0.000 1.223 23 L HN 0.445 nan 8.230 nan 0.000 0.421 24 T N 2.191 116.828 114.554 0.138 0.000 2.795 24 T HA 0.682 5.023 4.350 -0.015 0.000 0.282 24 T C 0.130 174.925 174.700 0.158 0.000 0.980 24 T CA -0.513 61.663 62.100 0.126 0.000 1.012 24 T CB 1.164 70.067 68.868 0.058 0.000 0.936 24 T HN 0.755 nan 8.240 nan 0.000 0.457 25 T N -0.879 113.798 114.554 0.206 0.000 2.831 25 T HA 0.390 4.731 4.350 -0.015 0.000 0.287 25 T C 1.272 176.053 174.700 0.135 0.000 1.070 25 T CA -0.816 61.388 62.100 0.173 0.000 1.010 25 T CB 1.453 70.438 68.868 0.195 0.000 1.264 25 T HN 0.441 nan 8.240 nan 0.000 0.532 26 E N 0.565 120.824 120.200 0.098 0.000 2.267 26 E HA -0.162 4.179 4.350 -0.015 0.000 0.197 26 E C 1.001 177.654 176.600 0.089 0.000 0.998 26 E CA 1.100 57.542 56.400 0.071 0.000 0.830 26 E CB -0.237 29.490 29.700 0.046 0.000 0.751 26 E HN 0.549 nan 8.360 nan 0.000 0.491 27 K N 0.689 121.189 120.400 0.167 0.000 2.393 27 K HA 0.249 4.560 4.320 -0.015 0.000 0.193 27 K C 1.063 177.750 176.600 0.144 0.000 1.026 27 K CA 0.714 57.123 56.287 0.204 0.000 1.064 27 K CB 0.962 33.649 32.500 0.310 0.000 0.833 27 K HN 0.336 nan 8.250 nan 0.000 0.521 28 G N -0.102 108.734 108.800 0.060 0.000 2.270 28 G HA2 -0.100 3.851 3.960 -0.015 0.000 0.268 28 G HA3 -0.100 3.851 3.960 -0.015 0.000 0.268 28 G C -1.601 173.074 174.900 -0.376 0.000 1.312 28 G CA -0.715 44.255 45.100 -0.217 0.000 1.050 28 G HN -0.130 nan 8.290 nan 0.000 0.474 29 V N 0.756 120.315 119.914 -0.592 0.000 2.384 29 V HA 0.704 4.815 4.120 -0.015 0.000 0.287 29 V C -0.848 174.870 176.094 -0.627 0.000 1.020 29 V CA -0.395 61.674 62.300 -0.385 0.000 0.850 29 V CB 1.030 32.737 31.823 -0.193 0.000 0.987 29 V HN 0.573 nan 8.190 nan 0.000 0.436 30 F N 4.000 123.960 119.950 0.017 0.000 2.467 30 F HA 0.650 5.168 4.527 -0.014 0.000 0.336 30 F C 0.300 176.112 175.800 0.020 0.000 1.123 30 F CA -0.563 57.450 58.000 0.021 0.000 0.964 30 F CB 1.557 40.569 39.000 0.021 0.000 1.136 30 F HN 0.320 nan 8.300 nan 0.000 0.447 31 R N 1.909 122.496 120.500 0.146 0.000 2.514 31 R HA 0.767 5.098 4.340 -0.015 0.000 0.301 31 R C -1.208 175.147 176.300 0.091 0.000 0.962 31 R CA -0.287 55.867 56.100 0.090 0.000 0.882 31 R CB 1.542 31.873 30.300 0.053 0.000 1.143 31 R HN 0.745 nan 8.270 nan 0.000 0.452 32 S N 4.027 119.753 115.700 0.044 0.000 2.548 32 S HA 0.602 5.062 4.470 -0.015 0.000 0.286 32 S C -0.878 173.709 174.600 -0.021 0.000 1.098 32 S CA -0.669 57.538 58.200 0.011 0.000 0.930 32 S CB 1.532 64.704 63.200 -0.046 0.000 1.070 32 S HN 0.513 nan 8.310 nan 0.000 0.480 33 I N 1.664 122.221 120.570 -0.023 0.000 2.498 33 I HA 0.420 4.581 4.170 -0.015 0.000 0.290 33 I C -0.823 175.262 176.117 -0.052 0.000 1.032 33 I CA -1.127 60.151 61.300 -0.036 0.000 1.073 33 I CB 1.955 39.948 38.000 -0.012 0.000 1.251 33 I HN 0.242 nan 8.210 nan 0.000 0.426 34 V N 7.111 126.981 119.914 -0.073 0.000 2.488 34 V HA 0.270 4.381 4.120 -0.015 0.000 0.277 34 V C -1.829 174.227 176.094 -0.062 0.000 1.046 34 V CA -1.164 61.090 62.300 -0.078 0.000 0.986 34 V CB 0.707 32.474 31.823 -0.093 0.000 0.989 34 V HN 0.604 nan 8.190 nan 0.000 0.475 35 P HA 0.352 nan 4.420 nan 0.000 0.279 35 P C -0.751 176.517 177.300 -0.052 0.000 1.276 35 P CA -0.572 62.507 63.100 -0.036 0.000 0.801 35 P CB 1.480 33.173 31.700 -0.011 0.000 1.127 36 S N -1.085 114.582 115.700 -0.054 0.000 2.575 36 S HA 0.629 5.089 4.470 -0.015 0.000 0.278 36 S C -0.194 174.372 174.600 -0.056 0.000 1.139 36 S CA -0.659 57.506 58.200 -0.058 0.000 0.954 36 S CB 0.400 63.560 63.200 -0.066 0.000 1.054 36 S HN 0.632 nan 8.310 nan 0.000 0.483 37 G N 1.858 110.632 108.800 -0.044 0.000 2.507 37 G HA2 0.571 4.522 3.960 -0.015 0.000 0.271 37 G HA3 0.571 4.522 3.960 -0.015 0.000 0.271 37 G C 0.789 175.684 174.900 -0.008 0.000 1.189 37 G CA -0.036 45.046 45.100 -0.031 0.000 0.859 37 G HN 0.995 nan 8.290 nan 0.000 0.542 38 A N 0.955 123.792 122.820 0.029 0.000 1.944 38 A HA 0.572 4.883 4.320 -0.015 0.000 0.207 38 A C 1.903 179.532 177.584 0.076 0.000 1.265 38 A CA 1.191 53.268 52.037 0.067 0.000 0.712 38 A CB -0.127 18.947 19.000 0.122 0.000 0.915 38 A HN 1.383 nan 8.150 nan 0.000 0.470 39 A N 1.844 124.723 122.820 0.098 0.000 3.135 39 A HA 0.474 4.785 4.320 -0.015 0.000 0.253 39 A C 0.739 178.323 177.584 -0.001 0.000 1.638 39 A CA 0.294 52.350 52.037 0.032 0.000 1.295 39 A CB -1.711 17.286 19.000 -0.005 0.000 1.106 39 A HN 0.532 nan 8.150 nan 0.000 0.648 40 T N -1.201 113.351 114.554 -0.003 0.000 2.930 40 T HA 0.463 4.804 4.350 -0.015 0.000 0.306 40 T C 0.694 175.372 174.700 -0.035 0.000 1.045 40 T CA 0.038 62.127 62.100 -0.017 0.000 1.134 40 T CB 1.385 70.242 68.868 -0.019 0.000 0.961 40 T HN 0.599 nan 8.240 nan 0.000 0.545 41 G N 0.808 109.589 108.800 -0.033 0.000 2.467 41 G HA2 0.385 4.336 3.960 -0.015 0.000 0.257 41 G HA3 0.385 4.336 3.960 -0.015 0.000 0.257 41 G C 1.212 176.066 174.900 -0.077 0.000 1.227 41 G CA -0.455 44.619 45.100 -0.044 0.000 0.835 41 G HN 1.205 nan 8.290 nan 0.000 0.556 42 V N -0.724 119.094 119.914 -0.160 0.000 2.594 42 V HA -0.141 3.970 4.120 -0.015 0.000 0.253 42 V C 1.558 177.468 176.094 -0.306 0.000 1.069 42 V CA 1.600 63.742 62.300 -0.263 0.000 1.082 42 V CB -0.828 30.775 31.823 -0.367 0.000 0.680 42 V HN 0.725 nan 8.190 nan 0.000 0.469 43 H N 0.449 119.505 119.070 -0.024 0.000 2.526 43 H HA 0.379 4.926 4.556 -0.015 0.000 0.274 43 H C 0.615 175.932 175.328 -0.019 0.000 0.999 43 H CA -0.085 55.952 56.048 -0.017 0.000 1.157 43 H CB 0.104 29.857 29.762 -0.016 0.000 1.407 43 H HN 0.663 nan 8.280 nan 0.000 0.568 44 E N 0.904 121.131 120.200 0.045 0.000 2.404 44 E HA 0.318 4.658 4.350 -0.015 0.000 0.261 44 E C 0.359 176.966 176.600 0.013 0.000 1.074 44 E CA -0.379 56.035 56.400 0.024 0.000 0.917 44 E CB 1.185 30.884 29.700 -0.001 0.000 0.965 44 E HN 0.239 nan 8.360 nan 0.000 0.433 45 A N 2.166 124.989 122.820 0.006 0.000 2.492 45 A HA 0.035 4.346 4.320 -0.015 0.000 0.236 45 A C -0.099 177.477 177.584 -0.013 0.000 1.078 45 A CA -0.304 51.731 52.037 -0.004 0.000 0.773 45 A CB 0.128 19.122 19.000 -0.010 0.000 1.023 45 A HN 0.524 nan 8.150 nan 0.000 0.504 46 L N 0.837 122.050 121.223 -0.015 0.000 2.477 46 L HA 0.201 4.531 4.340 -0.015 0.000 0.272 46 L C 0.578 177.431 176.870 -0.028 0.000 1.157 46 L CA 0.427 55.255 54.840 -0.020 0.000 0.889 46 L CB 0.316 42.365 42.059 -0.016 0.000 1.158 46 L HN 0.742 nan 8.230 nan 0.000 0.473 47 E N 6.321 126.502 120.200 -0.033 0.000 2.046 47 E HA 0.161 4.502 4.350 -0.015 0.000 0.279 47 E C -0.680 175.894 176.600 -0.044 0.000 0.989 47 E CA -0.491 55.882 56.400 -0.045 0.000 0.798 47 E CB 0.803 30.475 29.700 -0.048 0.000 1.086 47 E HN 0.739 nan 8.360 nan 0.000 0.399 48 M N 5.464 125.036 119.600 -0.047 0.000 2.143 48 M HA 0.221 4.691 4.480 -0.015 0.000 0.348 48 M C -0.651 175.612 176.300 -0.060 0.000 1.375 48 M CA -0.237 55.042 55.300 -0.034 0.000 1.124 48 M CB 0.264 32.855 32.600 -0.016 0.000 1.669 48 M HN 0.342 nan 8.290 nan 0.000 0.469 49 R N 2.988 123.456 120.500 -0.052 0.000 2.732 49 R HA 0.275 4.605 4.340 -0.015 0.000 0.278 49 R C -0.047 176.201 176.300 -0.086 0.000 0.976 49 R CA -0.675 55.373 56.100 -0.087 0.000 0.963 49 R CB 1.090 31.351 30.300 -0.066 0.000 1.150 49 R HN 0.658 nan 8.270 nan 0.000 0.478 50 D N 0.532 120.822 120.400 -0.184 0.000 2.194 50 D HA 0.008 4.639 4.640 -0.015 0.000 0.204 50 D C 1.030 177.293 176.300 -0.061 0.000 0.964 50 D CA 1.317 55.122 54.000 -0.325 0.000 0.846 50 D CB 0.061 40.553 40.800 -0.514 0.000 0.962 50 D HN 0.907 nan 8.370 nan 0.000 0.490 51 G N 1.584 110.374 108.800 -0.017 0.000 2.203 51 G HA2 -0.280 3.670 3.960 -0.015 0.000 0.263 51 G HA3 -0.280 3.670 3.960 -0.015 0.000 0.263 51 G C -0.067 174.861 174.900 0.046 0.000 1.012 51 G CA 0.414 45.531 45.100 0.028 0.000 0.749 51 G HN 0.331 nan 8.290 nan 0.000 0.512 52 D N 0.359 120.788 120.400 0.048 0.000 2.352 52 D HA 0.543 5.174 4.640 -0.015 0.000 0.245 52 D C 1.571 177.905 176.300 0.057 0.000 1.224 52 D CA 0.631 54.667 54.000 0.060 0.000 0.879 52 D CB 0.509 41.350 40.800 0.069 0.000 1.057 52 D HN 0.453 nan 8.370 nan 0.000 0.491 53 K N 1.992 122.417 120.400 0.042 0.000 2.280 53 K HA -0.134 4.177 4.320 -0.015 0.000 0.202 53 K C 1.847 178.459 176.600 0.020 0.000 1.047 53 K CA 1.613 57.921 56.287 0.035 0.000 0.942 53 K CB -0.749 31.768 32.500 0.027 0.000 0.739 53 K HN 0.552 nan 8.250 nan 0.000 0.457 54 S N -0.684 115.020 115.700 0.007 0.000 2.522 54 S HA 0.094 4.555 4.470 -0.015 0.000 0.227 54 S C 0.608 175.163 174.600 -0.076 0.000 0.986 54 S CA 0.178 58.362 58.200 -0.026 0.000 0.929 54 S CB 0.024 63.208 63.200 -0.027 0.000 0.769 54 S HN 0.539 nan 8.310 nan 0.000 0.529 55 K N 0.468 120.835 120.400 -0.056 0.000 2.471 55 K HA 0.232 4.543 4.320 -0.015 0.000 0.252 55 K C -0.873 175.762 176.600 0.057 0.000 0.938 55 K CA -0.752 55.416 56.287 -0.199 0.000 0.796 55 K CB 1.006 33.368 32.500 -0.230 0.000 1.161 55 K HN 0.240 nan 8.250 nan 0.000 0.425 56 W N 3.835 125.144 121.300 0.016 0.000 5.692 56 W HA -0.272 4.379 4.660 -0.014 0.000 0.371 56 W C -0.146 176.378 176.519 0.008 0.000 1.354 56 W CA 0.529 57.887 57.345 0.022 0.000 0.955 56 W CB -2.025 27.436 29.460 0.002 0.000 2.465 56 W HN 0.883 nan 8.180 nan 0.000 1.554 57 M N -0.558 119.134 119.600 0.152 0.000 2.302 57 M HA -0.205 4.265 4.480 -0.015 0.000 0.200 57 M C 1.218 177.580 176.300 0.103 0.000 0.366 57 M CA 2.305 57.667 55.300 0.103 0.000 0.440 57 M CB -1.717 30.938 32.600 0.091 0.000 1.475 57 M HN 0.620 nan 8.290 nan 0.000 0.905 58 G N -1.106 107.766 108.800 0.119 0.000 2.179 58 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.260 58 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.260 58 G C 0.625 175.566 174.900 0.067 0.000 0.977 58 G CA 0.572 45.723 45.100 0.085 0.000 0.641 58 G HN 0.544 nan 8.290 nan 0.000 0.533 59 K N 0.878 121.340 120.400 0.104 0.000 2.446 59 K HA 0.356 4.666 4.320 -0.015 0.000 0.203 59 K C 1.578 178.087 176.600 -0.152 0.000 1.027 59 K CA 0.132 56.416 56.287 -0.005 0.000 1.166 59 K CB 0.530 33.033 32.500 0.005 0.000 0.869 59 K HN 0.414 nan 8.250 nan 0.000 0.504 60 G N 0.841 109.593 108.800 -0.080 0.000 2.559 60 G HA2 0.089 4.040 3.960 -0.015 0.000 0.235 60 G HA3 0.089 4.040 3.960 -0.015 0.000 0.235 60 G C 0.641 175.300 174.900 -0.401 0.000 1.266 60 G CA -0.292 44.583 45.100 -0.376 0.000 0.847 60 G HN 0.140 nan 8.290 nan 0.000 0.583 61 V N 0.389 120.001 119.914 -0.504 0.000 3.070 61 V HA 0.304 4.415 4.120 -0.015 0.000 0.345 61 V C 1.696 177.634 176.094 -0.261 0.000 1.403 61 V CA -0.117 61.981 62.300 -0.336 0.000 1.155 61 V CB -0.469 31.163 31.823 -0.318 0.000 1.140 61 V HN 0.619 nan 8.190 nan 0.000 0.505 62 L N -0.129 120.940 121.223 -0.256 0.000 2.131 62 L HA -0.076 4.255 4.340 -0.015 0.000 0.210 62 L C 2.666 179.551 176.870 0.024 0.000 1.092 62 L CA 2.221 57.001 54.840 -0.100 0.000 0.759 62 L CB -0.743 41.318 42.059 0.003 0.000 0.903 62 L HN 0.515 nan 8.230 nan 0.000 0.435 63 H N -0.545 118.497 119.070 -0.047 0.000 2.357 63 H HA -0.092 4.455 4.556 -0.016 0.000 0.301 63 H C 2.401 177.695 175.328 -0.057 0.000 1.082 63 H CA 0.672 56.696 56.048 -0.039 0.000 1.342 63 H CB 0.038 29.785 29.762 -0.026 0.000 1.389 63 H HN 0.388 nan 8.280 nan 0.000 0.511 64 A N 0.928 123.766 122.820 0.030 0.000 1.883 64 A HA -0.163 4.147 4.320 -0.015 0.000 0.217 64 A C 2.624 180.173 177.584 -0.058 0.000 1.186 64 A CA 1.707 53.726 52.037 -0.031 0.000 0.624 64 A CB -0.921 18.033 19.000 -0.078 0.000 0.822 64 A HN 0.213 nan 8.150 nan 0.000 0.444 65 V N 0.092 119.955 119.914 -0.085 0.000 2.295 65 V HA -0.290 3.821 4.120 -0.015 0.000 0.246 65 V C 2.555 178.597 176.094 -0.088 0.000 1.049 65 V CA 2.506 64.733 62.300 -0.122 0.000 1.024 65 V CB -0.675 31.058 31.823 -0.150 0.000 0.648 65 V HN 0.709 nan 8.190 nan 0.000 0.447 66 K N 0.274 120.656 120.400 -0.030 0.000 2.063 66 K HA -0.221 4.090 4.320 -0.015 0.000 0.208 66 K C 1.995 178.588 176.600 -0.011 0.000 1.048 66 K CA 1.872 58.155 56.287 -0.006 0.000 0.928 66 K CB -0.207 32.313 32.500 0.033 0.000 0.713 66 K HN 0.433 nan 8.250 nan 0.000 0.442 67 N N 0.230 118.923 118.700 -0.011 0.000 2.166 67 N HA -0.145 4.586 4.740 -0.015 0.000 0.186 67 N C 1.717 177.216 175.510 -0.018 0.000 1.019 67 N CA 1.277 54.319 53.050 -0.013 0.000 0.856 67 N CB -0.312 38.167 38.487 -0.014 0.000 0.993 67 N HN 0.025 nan 8.380 nan 0.000 0.426 68 V N 1.876 121.765 119.914 -0.041 0.000 2.261 68 V HA -0.182 3.929 4.120 -0.015 0.000 0.246 68 V C 1.944 178.025 176.094 -0.022 0.000 1.047 68 V CA 1.443 63.715 62.300 -0.046 0.000 1.015 68 V CB -0.477 31.290 31.823 -0.094 0.000 0.642 68 V HN 0.303 nan 8.190 nan 0.000 0.446 69 N N 0.286 118.962 118.700 -0.039 0.000 2.142 69 N HA -0.135 4.596 4.740 -0.015 0.000 0.186 69 N C 1.444 176.978 175.510 0.040 0.000 1.023 69 N CA 1.655 54.707 53.050 0.003 0.000 0.852 69 N CB -0.281 38.195 38.487 -0.018 0.000 0.998 69 N HN 0.490 nan 8.380 nan 0.000 0.424 70 D N -0.929 119.487 120.400 0.026 0.000 2.355 70 D HA 0.093 4.724 4.640 -0.015 0.000 0.206 70 D C 1.723 178.045 176.300 0.037 0.000 1.010 70 D CA 0.262 54.282 54.000 0.034 0.000 0.875 70 D CB 0.627 41.440 40.800 0.022 0.000 0.966 70 D HN 0.025 nan 8.370 nan 0.000 0.512 71 V N -0.111 119.823 119.914 0.035 0.000 3.001 71 V HA 0.120 4.231 4.120 -0.015 0.000 0.228 71 V C 2.196 178.333 176.094 0.071 0.000 1.204 71 V CA -0.003 62.321 62.300 0.039 0.000 1.247 71 V CB 0.001 31.833 31.823 0.014 0.000 1.093 71 V HN -0.009 nan 8.190 nan 0.000 0.504 72 I N 1.282 121.892 120.570 0.068 0.000 2.226 72 I HA -0.196 3.965 4.170 -0.015 0.000 0.245 72 I C 2.713 178.948 176.117 0.197 0.000 1.100 72 I CA 1.647 63.023 61.300 0.128 0.000 1.374 72 I CB -0.503 37.541 38.000 0.074 0.000 1.057 72 I HN 0.331 nan 8.210 nan 0.000 0.413 73 A N 1.741 124.637 122.820 0.127 0.000 1.858 73 A HA -0.116 4.194 4.320 -0.015 0.000 0.216 73 A C 0.213 177.906 177.584 0.182 0.000 1.190 73 A CA 1.837 53.959 52.037 0.141 0.000 0.617 73 A CB -2.045 17.014 19.000 0.099 0.000 0.827 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 P HA -0.141 nan 4.420 nan 0.000 0.216 74 P C 1.650 179.050 177.300 0.167 0.000 1.153 74 P CA 2.048 65.228 63.100 0.132 0.000 0.848 74 P CB -0.240 31.518 31.700 0.096 0.000 0.787 75 A N -0.555 122.396 122.820 0.218 0.000 1.883 75 A HA -0.203 4.108 4.320 -0.015 0.000 0.217 75 A C 2.230 180.044 177.584 0.382 0.000 1.186 75 A CA 1.529 53.759 52.037 0.321 0.000 0.624 75 A CB -1.875 17.330 19.000 0.342 0.000 0.822 75 A HN 0.117 nan 8.150 nan 0.000 0.444 76 F N 0.364 120.458 119.950 0.241 0.000 2.075 76 F HA -0.165 4.352 4.527 -0.016 0.000 0.297 76 F C 2.416 178.164 175.800 -0.087 0.000 1.113 76 F CA 2.095 60.110 58.000 0.025 0.000 1.218 76 F CB -0.253 38.799 39.000 0.088 0.000 0.984 76 F HN 0.038 nan 8.300 nan 0.000 0.472 77 V N 0.406 120.449 119.914 0.215 0.000 2.332 77 V HA -0.340 3.771 4.120 -0.015 0.000 0.248 77 V C 2.211 178.305 176.094 0.001 0.000 1.055 77 V CA 2.220 64.586 62.300 0.111 0.000 1.038 77 V CB -0.669 31.228 31.823 0.124 0.000 0.651 77 V HN 0.289 nan 8.190 nan 0.000 0.450 78 K N 0.058 120.466 120.400 0.013 0.000 2.211 78 K HA -0.010 4.301 4.320 -0.015 0.000 0.203 78 K C 2.155 178.709 176.600 -0.077 0.000 1.050 78 K CA 1.185 57.467 56.287 -0.009 0.000 0.945 78 K CB -0.281 32.240 32.500 0.035 0.000 0.732 78 K HN 0.489 nan 8.250 nan 0.000 0.451 79 A N 1.481 124.189 122.820 -0.188 0.000 2.066 79 A HA -0.123 4.188 4.320 -0.015 0.000 0.218 79 A C 0.733 178.122 177.584 -0.324 0.000 1.157 79 A CA 0.460 52.308 52.037 -0.315 0.000 0.670 79 A CB -0.272 18.304 19.000 -0.707 0.000 0.804 79 A HN 0.452 nan 8.150 nan 0.000 0.453 80 N N -0.893 117.627 118.700 -0.300 0.000 2.727 80 N HA -0.144 4.586 4.740 -0.015 0.000 0.251 80 N C -0.657 174.689 175.510 -0.274 0.000 1.040 80 N CA 0.593 53.510 53.050 -0.220 0.000 0.712 80 N CB -1.649 36.758 38.487 -0.132 0.000 0.912 80 N HN 0.515 nan 8.380 nan 0.000 0.545 81 I N 0.424 120.732 120.570 -0.437 0.000 2.519 81 I HA 0.039 4.200 4.170 -0.015 0.000 0.287 81 I C 0.916 176.903 176.117 -0.217 0.000 1.047 81 I CA -0.506 60.548 61.300 -0.410 0.000 1.381 81 I CB 0.580 38.144 38.000 -0.726 0.000 1.417 81 I HN 0.118 nan 8.210 nan 0.000 0.540 82 D N 5.448 125.766 120.400 -0.136 0.000 2.342 82 D HA 0.020 4.651 4.640 -0.015 0.000 0.260 82 D C 1.127 177.407 176.300 -0.034 0.000 1.278 82 D CA -0.180 53.778 54.000 -0.069 0.000 0.910 82 D CB 1.116 41.886 40.800 -0.050 0.000 1.079 82 D HN 0.358 nan 8.370 nan 0.000 0.496 83 V N 2.604 122.512 119.914 -0.010 0.000 2.720 83 V HA -0.195 3.916 4.120 -0.015 0.000 0.256 83 V C 1.871 177.979 176.094 0.023 0.000 1.082 83 V CA 1.136 63.455 62.300 0.031 0.000 1.101 83 V CB -0.680 31.146 31.823 0.005 0.000 0.693 83 V HN 0.391 nan 8.190 nan 0.000 0.479 84 K N 0.656 121.053 120.400 -0.005 0.000 2.283 84 K HA -0.070 4.240 4.320 -0.015 0.000 0.202 84 K C 0.817 177.479 176.600 0.104 0.000 1.048 84 K CA 1.110 57.420 56.287 0.039 0.000 0.948 84 K CB -0.186 32.316 32.500 0.002 0.000 0.742 84 K HN 0.492 nan 8.250 nan 0.000 0.458 85 D N 1.111 121.546 120.400 0.058 0.000 2.524 85 D HA -0.003 4.628 4.640 -0.015 0.000 0.222 85 D C 0.797 177.138 176.300 0.067 0.000 1.142 85 D CA -0.020 54.011 54.000 0.051 0.000 0.973 85 D CB 1.070 41.880 40.800 0.017 0.000 1.025 85 D HN -0.079 nan 8.370 nan 0.000 0.519 86 Q N 3.017 122.871 119.800 0.090 0.000 2.124 86 Q HA -0.113 4.217 4.340 -0.015 0.000 0.202 86 Q C 1.500 177.547 176.000 0.079 0.000 0.977 86 Q CA 1.514 57.376 55.803 0.098 0.000 0.850 86 Q CB 0.207 29.000 28.738 0.092 0.000 0.901 86 Q HN 0.330 nan 8.270 nan 0.000 0.429 87 K N -0.574 119.860 120.400 0.056 0.000 2.097 87 K HA -0.119 4.192 4.320 -0.015 0.000 0.206 87 K C 1.983 178.619 176.600 0.060 0.000 1.049 87 K CA 1.062 57.378 56.287 0.048 0.000 0.933 87 K CB -0.219 32.300 32.500 0.031 0.000 0.717 87 K HN 0.295 nan 8.250 nan 0.000 0.442 88 A N 1.059 123.911 122.820 0.053 0.000 1.858 88 A HA -0.126 4.184 4.320 -0.015 0.000 0.216 88 A C 2.366 180.004 177.584 0.089 0.000 1.190 88 A CA 1.396 53.462 52.037 0.049 0.000 0.617 88 A CB -0.757 18.246 19.000 0.004 0.000 0.827 88 A HN 0.055 nan 8.150 nan 0.000 0.443 89 V N 0.877 120.851 119.914 0.100 0.000 2.250 89 V HA -0.321 3.790 4.120 -0.015 0.000 0.250 89 V C 2.194 178.450 176.094 0.269 0.000 1.060 89 V CA 2.561 64.987 62.300 0.209 0.000 1.030 89 V CB -0.776 31.190 31.823 0.238 0.000 0.643 89 V HN 0.540 nan 8.190 nan 0.000 0.445 90 D N -0.823 119.681 120.400 0.172 0.000 2.194 90 D HA -0.101 4.529 4.640 -0.015 0.000 0.204 90 D C 1.911 178.284 176.300 0.122 0.000 0.964 90 D CA 0.924 55.007 54.000 0.137 0.000 0.846 90 D CB -0.305 40.544 40.800 0.082 0.000 0.962 90 D HN 0.417 nan 8.370 nan 0.000 0.490 91 D N 0.090 120.559 120.400 0.115 0.000 2.117 91 D HA -0.143 4.488 4.640 -0.015 0.000 0.197 91 D C 1.776 178.145 176.300 0.116 0.000 0.987 91 D CA 0.448 54.501 54.000 0.089 0.000 0.829 91 D CB -0.376 40.468 40.800 0.074 0.000 0.961 91 D HN 0.199 nan 8.370 nan 0.000 0.460 92 F N 1.160 121.124 119.950 0.024 0.000 2.084 92 F HA -0.108 4.410 4.527 -0.015 0.000 0.296 92 F C 2.179 178.015 175.800 0.060 0.000 1.111 92 F CA 1.131 59.144 58.000 0.022 0.000 1.224 92 F CB -0.330 38.658 39.000 -0.020 0.000 0.991 92 F HN -0.130 nan 8.300 nan 0.000 0.471 93 L N 0.135 121.507 121.223 0.248 0.000 2.043 93 L HA -0.271 4.060 4.340 -0.015 0.000 0.212 93 L C 2.489 179.345 176.870 -0.024 0.000 1.075 93 L CA 1.593 56.505 54.840 0.121 0.000 0.752 93 L CB -0.746 41.429 42.059 0.193 0.000 0.891 93 L HN 0.244 nan 8.230 nan 0.000 0.432 94 I N -0.413 120.153 120.570 -0.006 0.000 2.286 94 I HA -0.278 3.882 4.170 -0.015 0.000 0.248 94 I C 2.723 178.796 176.117 -0.073 0.000 1.115 94 I CA 1.553 62.835 61.300 -0.029 0.000 1.392 94 I CB -0.214 37.781 38.000 -0.008 0.000 1.065 94 I HN 0.344 nan 8.210 nan 0.000 0.418 95 S N 0.840 116.471 115.700 -0.115 0.000 2.453 95 S HA -0.036 4.425 4.470 -0.015 0.000 0.231 95 S C 1.917 176.402 174.600 -0.192 0.000 1.005 95 S CA 0.526 58.640 58.200 -0.144 0.000 0.949 95 S CB -0.594 62.516 63.200 -0.151 0.000 0.774 95 S HN 0.422 nan 8.310 nan 0.000 0.510 96 L N 1.197 122.266 121.223 -0.257 0.000 2.141 96 L HA -0.054 4.277 4.340 -0.015 0.000 0.209 96 L C 2.731 179.529 176.870 -0.121 0.000 1.094 96 L CA 1.785 56.489 54.840 -0.226 0.000 0.763 96 L CB -0.504 41.416 42.059 -0.231 0.000 0.908 96 L HN 0.481 nan 8.230 nan 0.000 0.437 97 D N -0.348 119.996 120.400 -0.094 0.000 2.490 97 D HA -0.040 4.591 4.640 -0.015 0.000 0.244 97 D C 1.545 177.814 176.300 -0.053 0.000 0.979 97 D CA 1.164 55.128 54.000 -0.061 0.000 0.924 97 D CB 0.662 41.434 40.800 -0.047 0.000 1.075 97 D HN 0.228 nan 8.370 nan 0.000 0.488 98 G N 1.315 110.082 108.800 -0.054 0.000 2.168 98 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.257 98 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.257 98 G C 0.417 175.298 174.900 -0.032 0.000 0.997 98 G CA 1.162 46.235 45.100 -0.045 0.000 0.708 98 G HN 0.686 nan 8.290 nan 0.000 0.520 99 T N -3.839 110.698 114.554 -0.029 0.000 2.885 99 T HA 0.816 5.157 4.350 -0.015 0.000 0.285 99 T C 1.351 176.040 174.700 -0.019 0.000 1.019 99 T CA 0.243 62.331 62.100 -0.021 0.000 1.010 99 T CB 2.028 70.885 68.868 -0.017 0.000 1.022 99 T HN 1.298 nan 8.240 nan 0.000 0.466 100 A N 2.774 125.585 122.820 -0.015 0.000 1.908 100 A HA -0.101 4.210 4.320 -0.015 0.000 0.218 100 A C 1.889 179.468 177.584 -0.009 0.000 1.181 100 A CA 1.775 53.804 52.037 -0.013 0.000 0.627 100 A CB -0.930 18.064 19.000 -0.010 0.000 0.818 100 A HN 0.951 nan 8.150 nan 0.000 0.445 101 N N -1.206 117.491 118.700 -0.005 0.000 2.276 101 N HA 0.070 4.801 4.740 -0.015 0.000 0.212 101 N C -0.174 175.331 175.510 -0.009 0.000 1.127 101 N CA 0.410 53.459 53.050 -0.002 0.000 0.834 101 N CB -0.292 38.200 38.487 0.008 0.000 1.014 101 N HN 0.484 nan 8.380 nan 0.000 0.491 102 K N -0.753 119.638 120.400 -0.015 0.000 3.096 102 K HA -0.159 4.152 4.320 -0.015 0.000 0.266 102 K C -0.025 176.564 176.600 -0.018 0.000 1.043 102 K CA 0.693 56.968 56.287 -0.020 0.000 0.758 102 K CB -2.141 30.346 32.500 -0.022 0.000 1.260 102 K HN 0.210 nan 8.250 nan 0.000 0.481 103 S N -0.324 115.367 115.700 -0.015 0.000 2.496 103 S HA -0.091 4.369 4.470 -0.015 0.000 0.224 103 S C 2.311 176.903 174.600 -0.013 0.000 0.996 103 S CA 1.196 59.388 58.200 -0.012 0.000 0.927 103 S CB 0.178 63.373 63.200 -0.009 0.000 0.774 103 S HN 0.660 nan 8.310 nan 0.000 0.524 104 K N 1.321 121.710 120.400 -0.018 0.000 2.098 104 K HA 0.318 4.629 4.320 -0.015 0.000 0.203 104 K C 1.725 178.313 176.600 -0.020 0.000 1.051 104 K CA 0.803 57.078 56.287 -0.020 0.000 0.957 104 K CB -0.778 31.707 32.500 -0.025 0.000 0.738 104 K HN 0.384 nan 8.250 nan 0.000 0.447 105 L N -1.680 119.530 121.223 -0.023 0.000 2.537 105 L HA 0.355 4.686 4.340 -0.015 0.000 0.224 105 L C 0.898 177.755 176.870 -0.022 0.000 1.065 105 L CA 0.322 55.148 54.840 -0.022 0.000 0.860 105 L CB 0.652 42.695 42.059 -0.027 0.000 1.086 105 L HN 0.627 nan 8.230 nan 0.000 0.482 106 G N -0.267 108.519 108.800 -0.024 0.000 3.067 106 G HA2 -0.024 3.927 3.960 -0.015 0.000 0.686 106 G HA3 -0.024 3.927 3.960 -0.015 0.000 0.686 106 G C 0.449 175.328 174.900 -0.036 0.000 1.119 106 G CA -0.339 44.744 45.100 -0.028 0.000 0.790 106 G HN 0.122 nan 8.290 nan 0.000 0.605 107 A N 1.819 124.617 122.820 -0.036 0.000 2.019 107 A HA -0.065 4.245 4.320 -0.015 0.000 0.219 107 A C 2.182 179.734 177.584 -0.054 0.000 1.164 107 A CA 2.208 54.221 52.037 -0.040 0.000 0.644 107 A CB -0.342 18.636 19.000 -0.036 0.000 0.805 107 A HN 1.615 nan 8.150 nan 0.000 0.449 108 N N 0.087 118.750 118.700 -0.060 0.000 2.467 108 N HA 0.186 4.917 4.740 -0.015 0.000 0.184 108 N C 1.225 176.685 175.510 -0.083 0.000 1.106 108 N CA 1.125 54.129 53.050 -0.077 0.000 0.892 108 N CB -0.345 38.090 38.487 -0.088 0.000 0.969 108 N HN 0.345 nan 8.380 nan 0.000 0.454 109 A N 0.895 123.673 122.820 -0.069 0.000 1.911 109 A HA 0.267 4.577 4.320 -0.015 0.000 0.212 109 A C 2.200 179.744 177.584 -0.067 0.000 1.189 109 A CA 0.284 52.280 52.037 -0.069 0.000 0.639 109 A CB -0.306 18.664 19.000 -0.051 0.000 0.839 109 A HN 0.194 nan 8.150 nan 0.000 0.449 110 I N -0.768 119.769 120.570 -0.055 0.000 2.480 110 I HA -0.112 4.049 4.170 -0.015 0.000 0.251 110 I C 2.337 178.414 176.117 -0.066 0.000 1.124 110 I CA 0.642 61.914 61.300 -0.047 0.000 1.444 110 I CB -0.060 37.923 38.000 -0.028 0.000 1.098 110 I HN 0.363 nan 8.210 nan 0.000 0.428 111 L N 1.117 122.294 121.223 -0.077 0.000 2.017 111 L HA -0.075 4.255 4.340 -0.015 0.000 0.208 111 L C 2.369 179.160 176.870 -0.131 0.000 1.073 111 L CA 2.194 56.974 54.840 -0.100 0.000 0.745 111 L CB -1.132 40.866 42.059 -0.101 0.000 0.894 111 L HN 0.196 nan 8.230 nan 0.000 0.432 112 G N -0.980 107.746 108.800 -0.123 0.000 2.469 112 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.220 112 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.220 112 G C 1.470 176.290 174.900 -0.133 0.000 1.136 112 G CA 1.274 46.297 45.100 -0.127 0.000 0.759 112 G HN 0.373 nan 8.290 nan 0.000 0.562 113 V N 0.565 120.393 119.914 -0.144 0.000 2.358 113 V HA -0.163 3.948 4.120 -0.015 0.000 0.246 113 V C 2.928 178.919 176.094 -0.172 0.000 1.047 113 V CA 2.063 64.241 62.300 -0.204 0.000 1.035 113 V CB -0.678 30.981 31.823 -0.274 0.000 0.658 113 V HN 0.457 nan 8.190 nan 0.000 0.452 114 S N -0.078 115.557 115.700 -0.109 0.000 2.359 114 S HA -0.194 4.267 4.470 -0.015 0.000 0.223 114 S C 1.926 176.470 174.600 -0.094 0.000 1.039 114 S CA 2.009 60.172 58.200 -0.062 0.000 1.042 114 S CB -0.350 62.814 63.200 -0.060 0.000 0.915 114 S HN 0.507 nan 8.310 nan 0.000 0.439 115 L N 0.745 121.853 121.223 -0.192 0.000 2.056 115 L HA -0.016 4.314 4.340 -0.015 0.000 0.207 115 L C 2.937 179.749 176.870 -0.097 0.000 1.078 115 L CA 1.172 55.827 54.840 -0.308 0.000 0.749 115 L CB -0.760 40.961 42.059 -0.562 0.000 0.901 115 L HN 0.394 nan 8.230 nan 0.000 0.433 116 A N 0.226 123.004 122.820 -0.071 0.000 1.933 116 A HA -0.162 4.149 4.320 -0.015 0.000 0.218 116 A C 2.550 180.130 177.584 -0.007 0.000 1.175 116 A CA 1.671 53.716 52.037 0.013 0.000 0.628 116 A CB -0.650 18.355 19.000 0.009 0.000 0.814 116 A HN 0.399 nan 8.150 nan 0.000 0.444 117 A N 0.479 123.273 122.820 -0.042 0.000 1.908 117 A HA -0.151 4.160 4.320 -0.015 0.000 0.218 117 A C 2.541 180.120 177.584 -0.008 0.000 1.181 117 A CA 2.544 54.570 52.037 -0.018 0.000 0.627 117 A CB -1.066 17.966 19.000 0.052 0.000 0.818 117 A HN 1.074 nan 8.150 nan 0.000 0.445 118 S N -0.194 115.550 115.700 0.073 0.000 2.382 118 S HA -0.188 4.273 4.470 -0.015 0.000 0.228 118 S C 2.008 176.658 174.600 0.083 0.000 1.027 118 S CA 1.216 59.528 58.200 0.185 0.000 0.991 118 S CB -0.477 62.925 63.200 0.336 0.000 0.823 118 S HN 0.624 nan 8.310 nan 0.000 0.469 119 R N 1.359 121.883 120.500 0.040 0.000 2.075 119 R HA 0.103 4.434 4.340 -0.015 0.000 0.232 119 R C 2.815 178.787 176.300 -0.547 0.000 1.126 119 R CA 1.254 57.321 56.100 -0.056 0.000 0.963 119 R CB -0.819 29.570 30.300 0.150 0.000 0.858 119 R HN 0.580 nan 8.270 nan 0.000 0.435 120 A N 1.377 123.725 122.820 -0.787 0.000 1.902 120 A HA -0.112 4.199 4.320 -0.015 0.000 0.217 120 A C 2.381 179.548 177.584 -0.696 0.000 1.181 120 A CA 1.687 52.954 52.037 -1.282 0.000 0.623 120 A CB -0.587 18.020 19.000 -0.654 0.000 0.818 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 A N -0.130 122.417 122.820 -0.456 0.000 1.902 121 A HA 0.161 4.471 4.320 -0.015 0.000 0.217 121 A C 2.507 179.738 177.584 -0.589 0.000 1.181 121 A CA 2.087 53.847 52.037 -0.463 0.000 0.623 121 A CB -1.013 17.708 19.000 -0.465 0.000 0.818 121 A HN 1.055 nan 8.150 nan 0.000 0.443 122 A N -0.106 122.368 122.820 -0.578 0.000 1.902 122 A HA 0.153 4.464 4.320 -0.015 0.000 0.217 122 A C 2.512 179.953 177.584 -0.240 0.000 1.181 122 A CA 2.110 53.917 52.037 -0.384 0.000 0.623 122 A CB -1.044 17.855 19.000 -0.170 0.000 0.818 122 A HN 1.067 nan 8.150 nan 0.000 0.443 123 A N -0.288 122.386 122.820 -0.244 0.000 1.883 123 A HA -0.232 4.078 4.320 -0.015 0.000 0.217 123 A C 2.049 179.582 177.584 -0.085 0.000 1.186 123 A CA 1.917 53.898 52.037 -0.093 0.000 0.624 123 A CB -0.636 18.377 19.000 0.022 0.000 0.822 123 A HN 0.682 nan 8.150 nan 0.000 0.444 124 E N 0.027 120.133 120.200 -0.156 0.000 2.085 124 E HA -0.229 4.112 4.350 -0.015 0.000 0.194 124 E C 1.604 178.152 176.600 -0.087 0.000 0.994 124 E CA 1.536 57.874 56.400 -0.103 0.000 0.801 124 E CB -0.113 29.512 29.700 -0.125 0.000 0.743 124 E HN 0.636 nan 8.360 nan 0.000 0.453 125 K N 0.131 120.456 120.400 -0.126 0.000 2.525 125 K HA 0.019 4.330 4.320 -0.015 0.000 0.192 125 K C 0.186 176.749 176.600 -0.061 0.000 1.029 125 K CA 0.406 56.639 56.287 -0.089 0.000 1.029 125 K CB 0.124 32.559 32.500 -0.108 0.000 0.814 125 K HN 0.139 nan 8.250 nan 0.000 0.503 126 N N 0.279 118.946 118.700 -0.056 0.000 2.714 126 N HA -0.145 4.586 4.740 -0.015 0.000 0.250 126 N C -0.487 174.996 175.510 -0.045 0.000 1.117 126 N CA 1.280 54.310 53.050 -0.033 0.000 0.719 126 N CB -1.887 36.590 38.487 -0.018 0.000 1.081 126 N HN 0.213 nan 8.380 nan 0.000 0.557 127 V N -3.049 116.822 119.914 -0.072 0.000 2.881 127 V HA 0.827 4.938 4.120 -0.015 0.000 0.316 127 V C -2.195 173.809 176.094 -0.150 0.000 1.070 127 V CA -1.952 60.287 62.300 -0.102 0.000 0.976 127 V CB 1.968 33.739 31.823 -0.087 0.000 1.038 127 V HN -0.204 nan 8.190 nan 0.000 0.446 128 P HA 0.217 nan 4.420 nan 0.000 0.272 128 P C 0.630 177.707 177.300 -0.371 0.000 1.223 128 P CA -0.415 62.477 63.100 -0.348 0.000 0.784 128 P CB 0.798 32.118 31.700 -0.635 0.000 0.923 129 L N 3.086 124.196 121.223 -0.188 0.000 2.042 129 L HA -0.220 4.111 4.340 -0.015 0.000 0.210 129 L C 2.309 179.116 176.870 -0.104 0.000 1.076 129 L CA 1.922 56.714 54.840 -0.081 0.000 0.749 129 L CB -1.823 40.220 42.059 -0.028 0.000 0.893 129 L HN 0.492 nan 8.230 nan 0.000 0.432 130 Y N -1.002 119.265 120.300 -0.055 0.000 2.256 130 Y HA -0.193 4.347 4.550 -0.016 0.000 0.288 130 Y C 2.419 178.358 175.900 0.064 0.000 1.155 130 Y CA 1.481 59.553 58.100 -0.046 0.000 1.203 130 Y CB -1.056 37.348 38.460 -0.093 0.000 0.980 130 Y HN 0.189 nan 8.280 nan 0.000 0.530 131 K N 0.428 120.608 120.400 -0.367 0.000 2.025 131 K HA -0.225 4.086 4.320 -0.015 0.000 0.207 131 K C 2.091 178.713 176.600 0.037 0.000 1.049 131 K CA 1.952 58.206 56.287 -0.056 0.000 0.933 131 K CB -0.883 31.496 32.500 -0.202 0.000 0.714 131 K HN 0.538 nan 8.250 nan 0.000 0.438 132 H N 0.148 119.164 119.070 -0.089 0.000 2.387 132 H HA 0.010 4.557 4.556 -0.016 0.000 0.299 132 H C 1.621 176.953 175.328 0.005 0.000 1.090 132 H CA 2.169 58.193 56.048 -0.039 0.000 1.332 132 H CB -0.120 29.609 29.762 -0.055 0.000 1.386 132 H HN 0.208 nan 8.280 nan 0.000 0.516 133 L N -0.624 120.541 121.223 -0.097 0.000 2.156 133 L HA -0.022 4.309 4.340 -0.015 0.000 0.208 133 L C 2.792 179.633 176.870 -0.049 0.000 1.095 133 L CA 0.783 55.559 54.840 -0.107 0.000 0.770 133 L CB -0.621 41.412 42.059 -0.044 0.000 0.914 133 L HN 0.382 nan 8.230 nan 0.000 0.439 134 A N 0.117 122.954 122.820 0.028 0.000 1.933 134 A HA -0.219 4.091 4.320 -0.015 0.000 0.218 134 A C 1.886 179.454 177.584 -0.027 0.000 1.175 134 A CA 1.908 53.964 52.037 0.031 0.000 0.628 134 A CB -0.427 18.629 19.000 0.094 0.000 0.814 134 A HN 0.325 nan 8.150 nan 0.000 0.444 135 D N 0.168 120.538 120.400 -0.049 0.000 2.097 135 D HA -0.109 4.522 4.640 -0.015 0.000 0.195 135 D C 1.935 178.179 176.300 -0.093 0.000 0.989 135 D CA 1.022 54.987 54.000 -0.059 0.000 0.827 135 D CB -0.399 40.384 40.800 -0.029 0.000 0.966 135 D HN 0.439 nan 8.370 nan 0.000 0.456 136 L N 0.793 121.904 121.223 -0.187 0.000 2.131 136 L HA -0.133 4.198 4.340 -0.015 0.000 0.210 136 L C 2.117 178.952 176.870 -0.058 0.000 1.092 136 L CA 1.360 56.111 54.840 -0.148 0.000 0.759 136 L CB -0.364 41.568 42.059 -0.211 0.000 0.903 136 L HN 0.075 nan 8.230 nan 0.000 0.435 137 S N -1.855 113.823 115.700 -0.036 0.000 2.556 137 S HA 0.076 4.537 4.470 -0.015 0.000 0.216 137 S C 0.757 175.361 174.600 0.007 0.000 0.970 137 S CA -0.396 57.809 58.200 0.008 0.000 0.912 137 S CB 0.073 63.300 63.200 0.045 0.000 0.790 137 S HN 0.301 nan 8.310 nan 0.000 0.504 138 K N 1.531 121.921 120.400 -0.017 0.000 3.071 138 K HA -0.148 4.162 4.320 -0.015 0.000 0.265 138 K C -0.026 176.554 176.600 -0.033 0.000 1.060 138 K CA 0.680 56.954 56.287 -0.022 0.000 0.767 138 K CB -2.389 30.103 32.500 -0.014 0.000 1.241 138 K HN 0.742 nan 8.250 nan 0.000 0.486 139 S N 0.030 115.705 115.700 -0.042 0.000 2.646 139 S HA 0.365 4.826 4.470 -0.015 0.000 0.276 139 S C 0.116 174.641 174.600 -0.125 0.000 1.222 139 S CA -0.994 57.163 58.200 -0.072 0.000 1.014 139 S CB 2.068 65.240 63.200 -0.048 0.000 0.991 139 S HN 0.281 nan 8.310 nan 0.000 0.533 140 K N 0.257 120.565 120.400 -0.154 0.000 2.326 140 K HA 0.203 4.514 4.320 -0.015 0.000 0.275 140 K C 0.392 176.797 176.600 -0.325 0.000 1.018 140 K CA 0.382 56.556 56.287 -0.188 0.000 0.962 140 K CB 0.342 32.749 32.500 -0.155 0.000 0.953 140 K HN 0.904 nan 8.250 nan 0.000 0.475 141 T N -1.375 112.950 114.554 -0.383 0.000 3.337 141 T HA 0.113 4.454 4.350 -0.015 0.000 0.299 141 T C -0.500 173.970 174.700 -0.384 0.000 0.998 141 T CA -0.457 61.186 62.100 -0.761 0.000 0.948 141 T CB -0.107 68.305 68.868 -0.761 0.000 1.170 141 T HN 0.369 nan 8.240 nan 0.000 0.508 142 S N 1.066 116.649 115.700 -0.194 0.000 2.293 142 S HA 0.562 5.023 4.470 -0.015 0.000 0.154 142 S C -3.238 171.335 174.600 -0.045 0.000 1.602 142 S CA -1.025 57.137 58.200 -0.063 0.000 1.260 142 S CB 0.973 64.146 63.200 -0.046 0.000 1.270 142 S HN 0.206 nan 8.310 nan 0.000 0.416 143 P HA 0.452 nan 4.420 nan 0.000 0.282 143 P C -0.706 176.598 177.300 0.007 0.000 1.259 143 P CA -0.641 62.482 63.100 0.038 0.000 0.826 143 P CB 0.544 32.279 31.700 0.057 0.000 1.064 144 Y N -0.659 119.647 120.300 0.010 0.000 2.330 144 Y HA 0.274 4.815 4.550 -0.015 0.000 0.341 144 Y C 0.809 176.703 175.900 -0.010 0.000 1.278 144 Y CA -0.040 58.058 58.100 -0.003 0.000 1.453 144 Y CB 0.603 39.054 38.460 -0.015 0.000 1.342 144 Y HN -0.027 nan 8.280 nan 0.000 0.590 145 V N 4.037 124.043 119.914 0.153 0.000 2.378 145 V HA 0.258 4.369 4.120 -0.015 0.000 0.288 145 V C -0.354 175.783 176.094 0.071 0.000 1.016 145 V CA -0.905 61.444 62.300 0.082 0.000 0.840 145 V CB 1.083 32.922 31.823 0.027 0.000 0.994 145 V HN 0.514 nan 8.190 nan 0.000 0.431 146 L N 8.185 129.461 121.223 0.088 0.000 2.371 146 L HA 0.455 4.786 4.340 -0.015 0.000 0.272 146 L C -2.021 174.922 176.870 0.122 0.000 1.124 146 L CA -1.434 53.460 54.840 0.091 0.000 0.816 146 L CB 1.435 43.616 42.059 0.203 0.000 1.129 146 L HN 0.420 nan 8.230 nan 0.000 0.448 147 P HA 0.138 nan 4.420 nan 0.000 0.284 147 P C -0.769 176.713 177.300 0.303 0.000 1.258 147 P CA -0.443 62.743 63.100 0.144 0.000 0.824 147 P CB 1.350 33.130 31.700 0.133 0.000 1.038 148 V N 4.485 124.463 119.914 0.107 0.000 2.479 148 V HA 0.105 4.216 4.120 -0.015 0.000 0.281 148 V C -1.648 174.624 176.094 0.296 0.000 1.031 148 V CA -1.079 61.329 62.300 0.180 0.000 1.038 148 V CB 0.061 31.857 31.823 -0.044 0.000 0.981 148 V HN 0.578 nan 8.190 nan 0.000 0.478 149 P HA 0.246 nan 4.420 nan 0.000 0.287 149 P C -0.802 176.538 177.300 0.067 0.000 1.294 149 P CA -0.282 62.958 63.100 0.234 0.000 0.776 149 P CB 0.375 32.203 31.700 0.214 0.000 0.889 150 F N 3.718 123.647 119.950 -0.035 0.000 2.434 150 F HA 0.228 4.746 4.527 -0.014 0.000 0.358 150 F C 0.904 176.673 175.800 -0.051 0.000 1.136 150 F CA -0.401 57.559 58.000 -0.065 0.000 1.157 150 F CB 0.341 39.295 39.000 -0.076 0.000 1.167 150 F HN 0.040 nan 8.300 nan 0.000 0.539 151 L N 3.996 125.226 121.223 0.012 0.000 2.257 151 L HA 0.250 4.581 4.340 -0.015 0.000 0.290 151 L C 0.243 177.139 176.870 0.044 0.000 1.044 151 L CA -0.645 54.192 54.840 -0.006 0.000 0.810 151 L CB 0.596 42.614 42.059 -0.069 0.000 1.193 151 L HN 0.447 nan 8.230 nan 0.000 0.425 152 N N 2.978 121.720 118.700 0.071 0.000 2.605 152 N HA 0.064 4.795 4.740 -0.015 0.000 0.258 152 N C 0.676 176.272 175.510 0.143 0.000 1.156 152 N CA -0.271 52.859 53.050 0.134 0.000 1.008 152 N CB 0.943 39.539 38.487 0.182 0.000 1.354 152 N HN 0.487 nan 8.380 nan 0.000 0.509 153 V N 1.161 121.176 119.914 0.168 0.000 3.506 153 V HA 0.320 4.431 4.120 -0.015 0.000 0.263 153 V C 0.623 176.860 176.094 0.239 0.000 1.203 153 V CA 0.349 62.795 62.300 0.244 0.000 1.133 153 V CB -0.538 31.442 31.823 0.262 0.000 0.802 153 V HN 0.420 nan 8.190 nan 0.000 0.459 154 L N 1.522 122.871 121.223 0.209 0.000 2.482 154 L HA 0.577 4.908 4.340 -0.015 0.000 0.269 154 L C -1.067 175.950 176.870 0.246 0.000 0.967 154 L CA -0.342 54.588 54.840 0.151 0.000 0.851 154 L CB 1.817 43.878 42.059 0.003 0.000 1.242 154 L HN 0.251 nan 8.230 nan 0.000 0.404 155 N N 2.724 121.541 118.700 0.195 0.000 2.417 155 N HA 0.791 5.522 4.740 -0.015 0.000 0.300 155 N C -0.353 175.272 175.510 0.192 0.000 1.102 155 N CA -0.504 52.684 53.050 0.230 0.000 0.886 155 N CB 2.115 40.730 38.487 0.213 0.000 1.203 155 N HN 0.675 nan 8.380 nan 0.000 0.496 156 G N -0.542 108.382 108.800 0.207 0.000 3.085 156 G HA2 0.658 4.609 3.960 -0.015 0.000 0.264 156 G HA3 0.658 4.609 3.960 -0.015 0.000 0.264 156 G C 0.190 175.169 174.900 0.132 0.000 1.206 156 G CA -0.108 45.091 45.100 0.163 0.000 0.809 156 G HN 0.787 nan 8.290 nan 0.000 0.592 157 G N -0.155 108.744 108.800 0.166 0.000 2.652 157 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.318 157 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.318 157 G C 1.397 176.410 174.900 0.189 0.000 1.295 157 G CA 1.107 46.369 45.100 0.271 0.000 0.999 157 G HN 1.539 nan 8.290 nan 0.000 0.548 158 S N 0.304 116.131 115.700 0.212 0.000 2.607 158 S HA 0.089 4.549 4.470 -0.015 0.000 0.224 158 S C 1.355 176.099 174.600 0.240 0.000 0.969 158 S CA 1.263 59.580 58.200 0.195 0.000 0.927 158 S CB -0.259 63.060 63.200 0.197 0.000 0.772 158 S HN 0.595 nan 8.310 nan 0.000 0.533 159 H N 0.125 119.251 119.070 0.094 0.000 2.622 159 H HA 0.529 5.076 4.556 -0.016 0.000 0.269 159 H C 0.463 175.826 175.328 0.058 0.000 0.977 159 H CA -0.075 56.012 56.048 0.065 0.000 1.179 159 H CB 0.530 30.331 29.762 0.065 0.000 1.458 159 H HN 0.319 nan 8.280 nan 0.000 0.531 160 A N 0.660 123.576 122.820 0.160 0.000 2.566 160 A HA 0.512 4.823 4.320 -0.015 0.000 0.297 160 A C -0.052 177.557 177.584 0.043 0.000 1.059 160 A CA -0.370 51.724 52.037 0.095 0.000 0.691 160 A CB 0.901 19.960 19.000 0.097 0.000 1.282 160 A HN 0.226 nan 8.150 nan 0.000 0.401 161 G N 0.201 109.015 108.800 0.023 0.000 2.365 161 G HA2 0.645 4.596 3.960 -0.015 0.000 0.249 161 G HA3 0.645 4.596 3.960 -0.015 0.000 0.249 161 G C 0.470 175.355 174.900 -0.024 0.000 1.288 161 G CA 0.766 45.862 45.100 -0.007 0.000 0.887 161 G HN 2.166 nan 8.290 nan 0.000 0.524 162 G N -0.041 108.728 108.800 -0.052 0.000 2.369 162 G HA2 0.517 4.468 3.960 -0.015 0.000 0.293 162 G HA3 0.517 4.468 3.960 -0.015 0.000 0.293 162 G C 0.464 175.309 174.900 -0.092 0.000 1.301 162 G CA 0.046 45.108 45.100 -0.064 0.000 0.913 162 G HN 1.356 nan 8.290 nan 0.000 0.540 163 A N -0.969 121.798 122.820 -0.089 0.000 2.072 163 A HA 0.510 4.820 4.320 -0.015 0.000 0.216 163 A C 1.322 178.852 177.584 -0.090 0.000 1.156 163 A CA 1.087 53.066 52.037 -0.098 0.000 0.701 163 A CB -0.225 18.731 19.000 -0.074 0.000 0.816 163 A HN 1.622 nan 8.150 nan 0.000 0.458 164 L N 0.683 121.868 121.223 -0.062 0.000 2.534 164 L HA 0.313 4.644 4.340 -0.015 0.000 0.271 164 L C 1.295 178.201 176.870 0.059 0.000 1.178 164 L CA 0.350 55.185 54.840 -0.009 0.000 0.907 164 L CB 0.206 42.262 42.059 -0.005 0.000 1.164 164 L HN 0.233 nan 8.230 nan 0.000 0.482 165 A N 5.467 128.331 122.820 0.074 0.000 1.874 165 A HA 0.096 4.407 4.320 -0.015 0.000 0.214 165 A C 0.810 178.558 177.584 0.274 0.000 1.189 165 A CA 0.292 52.448 52.037 0.199 0.000 0.615 165 A CB -0.484 18.479 19.000 -0.062 0.000 0.830 165 A HN 0.576 nan 8.150 nan 0.000 0.443 166 L N 0.251 121.583 121.223 0.182 0.000 2.485 166 L HA 0.050 4.381 4.340 -0.015 0.000 0.275 166 L C 1.562 178.517 176.870 0.142 0.000 1.207 166 L CA 0.726 55.658 54.840 0.152 0.000 0.855 166 L CB 0.122 42.165 42.059 -0.027 0.000 1.114 166 L HN 0.564 nan 8.230 nan 0.000 0.485 167 Q N 1.585 121.384 119.800 -0.000 0.000 2.163 167 Q HA 0.072 4.403 4.340 -0.015 0.000 0.198 167 Q C -0.460 175.528 176.000 -0.021 0.000 0.954 167 Q CA 0.939 56.713 55.803 -0.050 0.000 0.851 167 Q CB 0.537 29.147 28.738 -0.213 0.000 0.928 167 Q HN 0.721 nan 8.270 nan 0.000 0.459 168 E N -0.469 119.642 120.200 -0.149 0.000 2.290 168 E HA 0.323 4.664 4.350 -0.015 0.000 0.274 168 E C -1.642 174.768 176.600 -0.317 0.000 0.889 168 E CA -0.442 55.924 56.400 -0.055 0.000 0.760 168 E CB 1.680 31.379 29.700 -0.002 0.000 1.206 168 E HN 0.037 nan 8.360 nan 0.000 0.419 169 F N 2.390 122.365 119.950 0.041 0.000 2.434 169 F HA 0.424 4.942 4.527 -0.015 0.000 0.355 169 F C -0.062 175.763 175.800 0.041 0.000 1.115 169 F CA -0.558 57.453 58.000 0.019 0.000 1.010 169 F CB 1.155 40.150 39.000 -0.008 0.000 1.234 169 F HN 0.192 nan 8.300 nan 0.000 0.439 170 M N 5.171 124.859 119.600 0.148 0.000 2.336 170 M HA 0.582 5.053 4.480 -0.015 0.000 0.342 170 M C -0.389 175.942 176.300 0.052 0.000 1.128 170 M CA -0.851 54.522 55.300 0.122 0.000 1.016 170 M CB 2.156 34.863 32.600 0.179 0.000 1.665 170 M HN 0.488 nan 8.290 nan 0.000 0.445 171 I N 0.101 120.664 120.570 -0.011 0.000 2.498 171 I HA 0.893 5.054 4.170 -0.015 0.000 0.301 171 I C -0.569 175.374 176.117 -0.290 0.000 0.984 171 I CA -0.766 60.470 61.300 -0.108 0.000 1.204 171 I CB 1.705 39.671 38.000 -0.057 0.000 1.362 171 I HN 0.696 nan 8.210 nan 0.000 0.471 172 A N 5.597 128.145 122.820 -0.452 0.000 2.410 172 A HA 0.690 5.001 4.320 -0.015 0.000 0.289 172 A C -2.617 174.717 177.584 -0.417 0.000 1.200 172 A CA -1.506 50.081 52.037 -0.750 0.000 0.751 172 A CB 0.683 18.721 19.000 -1.603 0.000 1.161 172 A HN 0.606 nan 8.150 nan 0.000 0.459 173 P HA 0.078 nan 4.420 nan 0.000 0.231 173 P C 1.235 178.545 177.300 0.016 0.000 1.756 173 P CA 0.287 63.312 63.100 -0.126 0.000 0.990 173 P CB -0.250 31.356 31.700 -0.158 0.000 1.973 174 T N -3.273 111.262 114.554 -0.031 0.000 2.929 174 T HA -0.092 4.249 4.350 -0.015 0.000 0.271 174 T C 1.915 176.718 174.700 0.172 0.000 1.085 174 T CA 1.292 63.437 62.100 0.076 0.000 1.125 174 T CB -0.773 68.132 68.868 0.062 0.000 0.874 174 T HN 0.249 nan 8.240 nan 0.000 0.494 175 G N 0.845 109.710 108.800 0.108 0.000 2.880 175 G HA2 0.486 4.436 3.960 -0.015 0.000 0.209 175 G HA3 0.486 4.436 3.960 -0.015 0.000 0.209 175 G C 0.634 175.588 174.900 0.091 0.000 1.157 175 G CA 0.039 45.199 45.100 0.099 0.000 0.779 175 G HN 0.843 nan 8.290 nan 0.000 0.539 176 A N 0.125 122.998 122.820 0.087 0.000 2.406 176 A HA 0.540 4.850 4.320 -0.015 0.000 0.243 176 A C 1.271 178.863 177.584 0.015 0.000 1.082 176 A CA 0.006 52.005 52.037 -0.064 0.000 0.786 176 A CB 0.634 19.442 19.000 -0.321 0.000 1.029 176 A HN 0.094 nan 8.150 nan 0.000 0.495 177 K N -0.295 120.034 120.400 -0.118 0.000 2.360 177 K HA 0.127 4.438 4.320 -0.015 0.000 0.196 177 K C 0.456 176.991 176.600 -0.110 0.000 1.049 177 K CA 1.189 57.477 56.287 0.003 0.000 1.049 177 K CB 0.241 32.747 32.500 0.010 0.000 0.881 177 K HN 0.930 nan 8.250 nan 0.000 0.542 178 T N -3.345 110.947 114.554 -0.436 0.000 2.901 178 T HA 0.351 4.692 4.350 -0.015 0.000 0.293 178 T C 0.681 174.823 174.700 -0.931 0.000 1.084 178 T CA -0.822 61.011 62.100 -0.446 0.000 1.008 178 T CB 1.048 69.805 68.868 -0.185 0.000 1.170 178 T HN -0.078 nan 8.240 nan 0.000 0.509 179 F N 1.659 121.250 119.950 -0.598 0.000 2.134 179 F HA 0.112 4.630 4.527 -0.015 0.000 0.299 179 F C 2.552 178.174 175.800 -0.296 0.000 1.097 179 F CA 1.970 59.728 58.000 -0.403 0.000 1.264 179 F CB -0.778 38.208 39.000 -0.023 0.000 1.001 179 F HN 0.790 nan 8.300 nan 0.000 0.479 180 A N -0.013 122.691 122.820 -0.193 0.000 1.902 180 A HA -0.264 4.046 4.320 -0.015 0.000 0.217 180 A C 2.237 179.627 177.584 -0.323 0.000 1.181 180 A CA 1.843 53.754 52.037 -0.210 0.000 0.623 180 A CB -1.110 17.849 19.000 -0.067 0.000 0.818 180 A HN 0.594 nan 8.150 nan 0.000 0.443 181 E N -0.051 119.947 120.200 -0.336 0.000 2.058 181 E HA -0.186 4.155 4.350 -0.015 0.000 0.194 181 E C 2.134 178.484 176.600 -0.417 0.000 0.997 181 E CA 1.271 57.473 56.400 -0.329 0.000 0.801 181 E CB -0.296 29.225 29.700 -0.298 0.000 0.746 181 E HN 0.533 nan 8.360 nan 0.000 0.450 182 A N 0.955 123.419 122.820 -0.592 0.000 1.902 182 A HA -0.173 4.137 4.320 -0.015 0.000 0.217 182 A C 2.143 179.430 177.584 -0.494 0.000 1.181 182 A CA 1.394 53.113 52.037 -0.530 0.000 0.623 182 A CB -0.660 17.995 19.000 -0.575 0.000 0.818 182 A HN 0.392 nan 8.150 nan 0.000 0.443 183 L N -0.320 120.510 121.223 -0.655 0.000 2.056 183 L HA -0.060 4.270 4.340 -0.015 0.000 0.207 183 L C 2.424 179.120 176.870 -0.290 0.000 1.078 183 L CA 2.242 56.787 54.840 -0.490 0.000 0.749 183 L CB -0.640 41.085 42.059 -0.556 0.000 0.901 183 L HN 0.472 nan 8.230 nan 0.000 0.433 184 R N 0.114 120.457 120.500 -0.261 0.000 2.070 184 R HA -0.170 4.161 4.340 -0.015 0.000 0.233 184 R C 2.425 178.632 176.300 -0.155 0.000 1.137 184 R CA 2.307 58.314 56.100 -0.156 0.000 0.945 184 R CB -0.543 29.678 30.300 -0.132 0.000 0.845 184 R HN 0.640 nan 8.270 nan 0.000 0.430 185 I N -2.130 118.285 120.570 -0.258 0.000 2.394 185 I HA 0.036 4.197 4.170 -0.015 0.000 0.251 185 I C 2.026 177.985 176.117 -0.264 0.000 1.136 185 I CA 1.735 62.805 61.300 -0.383 0.000 1.425 185 I CB -0.814 36.684 38.000 -0.837 0.000 1.079 185 I HN 0.189 nan 8.210 nan 0.000 0.425 186 G N 1.721 110.381 108.800 -0.233 0.000 2.418 186 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.217 186 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.217 186 G C 1.820 176.659 174.900 -0.102 0.000 1.158 186 G CA 1.271 46.277 45.100 -0.157 0.000 0.771 186 G HN 0.603 nan 8.290 nan 0.000 0.545 187 S N 0.644 116.270 115.700 -0.125 0.000 2.399 187 S HA -0.081 4.379 4.470 -0.015 0.000 0.231 187 S C 1.985 176.527 174.600 -0.097 0.000 1.022 187 S CA 1.706 59.820 58.200 -0.143 0.000 0.983 187 S CB -0.322 62.821 63.200 -0.094 0.000 0.803 187 S HN 0.602 nan 8.310 nan 0.000 0.480 188 E N 0.877 121.099 120.200 0.037 0.000 2.072 188 E HA -0.049 4.292 4.350 -0.015 0.000 0.191 188 E C 2.207 178.882 176.600 0.125 0.000 0.985 188 E CA 1.216 57.704 56.400 0.147 0.000 0.801 188 E CB -0.399 29.421 29.700 0.201 0.000 0.750 188 E HN 0.412 nan 8.360 nan 0.000 0.452 189 V N 1.054 121.033 119.914 0.108 0.000 2.287 189 V HA -0.298 3.813 4.120 -0.015 0.000 0.248 189 V C 2.124 178.257 176.094 0.065 0.000 1.053 189 V CA 2.007 64.364 62.300 0.095 0.000 1.027 189 V CB -0.636 31.235 31.823 0.080 0.000 0.646 189 V HN 0.303 nan 8.190 nan 0.000 0.447 190 Y N 1.024 121.263 120.300 -0.102 0.000 2.128 190 Y HA -0.319 4.221 4.550 -0.015 0.000 0.284 190 Y C 2.567 178.409 175.900 -0.097 0.000 1.154 190 Y CA 2.277 60.294 58.100 -0.138 0.000 1.149 190 Y CB -0.602 37.708 38.460 -0.251 0.000 0.976 190 Y HN 0.430 nan 8.280 nan 0.000 0.505 191 H N -0.971 118.109 119.070 0.016 0.000 2.353 191 H HA -0.145 4.402 4.556 -0.015 0.000 0.300 191 H C 1.929 177.195 175.328 -0.104 0.000 1.090 191 H CA 1.438 57.438 56.048 -0.081 0.000 1.327 191 H CB -0.197 29.584 29.762 0.031 0.000 1.383 191 H HN 0.379 nan 8.280 nan 0.000 0.508 192 N N 0.269 119.005 118.700 0.061 0.000 2.104 192 N HA -0.147 4.584 4.740 -0.015 0.000 0.190 192 N C 1.731 177.220 175.510 -0.034 0.000 1.024 192 N CA 0.797 53.856 53.050 0.015 0.000 0.853 192 N CB -0.152 38.350 38.487 0.026 0.000 1.008 192 N HN 0.149 nan 8.380 nan 0.000 0.424 193 L N 1.377 122.557 121.223 -0.072 0.000 2.042 193 L HA -0.137 4.194 4.340 -0.015 0.000 0.210 193 L C 2.001 178.790 176.870 -0.136 0.000 1.076 193 L CA 1.772 56.555 54.840 -0.094 0.000 0.749 193 L CB -0.441 41.559 42.059 -0.098 0.000 0.893 193 L HN 0.074 nan 8.230 nan 0.000 0.432 194 K N -1.237 119.019 120.400 -0.240 0.000 2.026 194 K HA -0.141 4.170 4.320 -0.015 0.000 0.208 194 K C 2.130 178.677 176.600 -0.089 0.000 1.048 194 K CA 1.584 57.748 56.287 -0.205 0.000 0.929 194 K CB -0.134 32.197 32.500 -0.281 0.000 0.713 194 K HN 0.350 nan 8.250 nan 0.000 0.439 195 S N 1.042 116.704 115.700 -0.064 0.000 2.359 195 S HA -0.164 4.297 4.470 -0.015 0.000 0.224 195 S C 1.727 176.311 174.600 -0.026 0.000 1.035 195 S CA 1.379 59.558 58.200 -0.034 0.000 1.018 195 S CB -0.312 62.875 63.200 -0.023 0.000 0.876 195 S HN 0.302 nan 8.310 nan 0.000 0.448 196 L N 1.553 122.761 121.223 -0.026 0.000 2.093 196 L HA -0.030 4.301 4.340 -0.015 0.000 0.208 196 L C 2.202 179.074 176.870 0.003 0.000 1.085 196 L CA 1.786 56.616 54.840 -0.016 0.000 0.755 196 L CB -1.250 40.801 42.059 -0.012 0.000 0.904 196 L HN 0.199 nan 8.230 nan 0.000 0.435 197 T N -0.489 114.077 114.554 0.020 0.000 2.788 197 T HA -0.174 4.167 4.350 -0.015 0.000 0.268 197 T C 1.829 176.583 174.700 0.090 0.000 1.044 197 T CA 1.633 63.789 62.100 0.092 0.000 1.139 197 T CB -0.130 68.763 68.868 0.043 0.000 0.867 197 T HN 0.343 nan 8.240 nan 0.000 0.454 198 K N 0.647 121.064 120.400 0.028 0.000 2.296 198 K HA 0.048 4.359 4.320 -0.015 0.000 0.200 198 K C 2.281 178.881 176.600 -0.000 0.000 1.048 198 K CA 0.619 56.918 56.287 0.020 0.000 0.966 198 K CB 0.042 32.542 32.500 0.001 0.000 0.754 198 K HN 0.245 nan 8.250 nan 0.000 0.466 199 K N 1.137 121.526 120.400 -0.019 0.000 2.116 199 K HA -0.044 4.267 4.320 -0.015 0.000 0.203 199 K C 1.920 178.469 176.600 -0.085 0.000 1.052 199 K CA 0.856 57.117 56.287 -0.044 0.000 0.952 199 K CB 0.251 32.725 32.500 -0.043 0.000 0.729 199 K HN -0.032 nan 8.250 nan 0.000 0.446 200 R N -1.069 119.357 120.500 -0.122 0.000 2.057 200 R HA -0.009 4.322 4.340 -0.015 0.000 0.224 200 R C 1.193 177.236 176.300 -0.430 0.000 1.136 200 R CA 1.248 57.150 56.100 -0.330 0.000 0.968 200 R CB 0.018 30.035 30.300 -0.471 0.000 0.863 200 R HN 0.211 nan 8.270 nan 0.000 0.433 201 Y N -0.412 119.870 120.300 -0.030 0.000 2.507 201 Y HA 0.361 4.902 4.550 -0.015 0.000 0.254 201 Y C 0.586 176.472 175.900 -0.023 0.000 1.171 201 Y CA 0.194 58.277 58.100 -0.028 0.000 1.238 201 Y CB 1.315 39.754 38.460 -0.034 0.000 1.148 201 Y HN 0.239 nan 8.280 nan 0.000 0.525 202 G N 0.069 108.914 108.800 0.074 0.000 2.663 202 G HA2 0.048 3.999 3.960 -0.015 0.000 0.686 202 G HA3 0.048 3.999 3.960 -0.015 0.000 0.686 202 G C 0.722 175.647 174.900 0.041 0.000 1.246 202 G CA -0.519 44.607 45.100 0.044 0.000 0.795 202 G HN 0.396 nan 8.290 nan 0.000 0.627 203 A N 0.551 123.384 122.820 0.022 0.000 1.948 203 A HA 0.038 4.349 4.320 -0.015 0.000 0.220 203 A C 2.825 180.421 177.584 0.020 0.000 1.177 203 A CA 3.418 55.464 52.037 0.016 0.000 0.636 203 A CB -0.734 18.271 19.000 0.010 0.000 0.815 203 A HN 2.467 nan 8.150 nan 0.000 0.449 204 S N -0.419 115.295 115.700 0.023 0.000 2.481 204 S HA 0.228 4.689 4.470 -0.015 0.000 0.231 204 S C 1.853 176.465 174.600 0.020 0.000 0.996 204 S CA 1.011 59.223 58.200 0.020 0.000 0.942 204 S CB -0.426 62.785 63.200 0.017 0.000 0.768 204 S HN 0.911 nan 8.310 nan 0.000 0.520 205 A N 1.123 123.961 122.820 0.030 0.000 2.172 205 A HA 0.347 4.658 4.320 -0.015 0.000 0.216 205 A C 2.107 179.698 177.584 0.011 0.000 1.154 205 A CA 0.980 53.030 52.037 0.021 0.000 0.701 205 A CB -1.190 17.848 19.000 0.063 0.000 0.789 205 A HN 0.657 nan 8.150 nan 0.000 0.465 206 G N -0.421 108.387 108.800 0.014 0.000 2.777 206 G HA2 0.003 3.954 3.960 -0.015 0.000 0.211 206 G HA3 0.003 3.954 3.960 -0.015 0.000 0.211 206 G C 0.464 175.375 174.900 0.019 0.000 1.149 206 G CA -0.342 44.758 45.100 0.001 0.000 0.785 206 G HN 0.436 nan 8.290 nan 0.000 0.536 207 N N 0.426 119.143 118.700 0.027 0.000 2.415 207 N HA 0.277 5.008 4.740 -0.015 0.000 0.248 207 N C 0.311 175.854 175.510 0.055 0.000 1.271 207 N CA -0.047 53.027 53.050 0.041 0.000 0.913 207 N CB 1.800 40.307 38.487 0.033 0.000 1.129 207 N HN 0.112 nan 8.380 nan 0.000 0.444 208 V N -2.247 117.711 119.914 0.072 0.000 2.850 208 V HA 0.865 4.976 4.120 -0.015 0.000 0.315 208 V C 0.858 177.001 176.094 0.081 0.000 1.064 208 V CA -0.860 61.498 62.300 0.096 0.000 0.979 208 V CB 1.105 33.008 31.823 0.132 0.000 1.039 208 V HN 0.598 nan 8.190 nan 0.000 0.452 209 G N 0.932 109.790 108.800 0.096 0.000 2.563 209 G HA2 0.311 4.262 3.960 -0.015 0.000 0.283 209 G HA3 0.311 4.262 3.960 -0.015 0.000 0.283 209 G C 0.180 175.125 174.900 0.075 0.000 1.309 209 G CA -0.017 45.140 45.100 0.095 0.000 1.022 209 G HN 0.783 nan 8.290 nan 0.000 0.501 210 D N -0.373 120.061 120.400 0.057 0.000 2.182 210 D HA -0.082 4.549 4.640 -0.015 0.000 0.201 210 D C 1.847 178.130 176.300 -0.027 0.000 0.986 210 D CA 1.155 55.149 54.000 -0.010 0.000 0.847 210 D CB 0.210 40.953 40.800 -0.095 0.000 0.942 210 D HN 0.618 nan 8.370 nan 0.000 0.467 211 E N -0.914 119.289 120.200 0.004 0.000 2.444 211 E HA 0.288 4.628 4.350 -0.015 0.000 0.191 211 E C 0.997 177.642 176.600 0.074 0.000 1.041 211 E CA 0.187 56.619 56.400 0.053 0.000 0.883 211 E CB 0.744 30.513 29.700 0.116 0.000 1.024 211 E HN 0.255 nan 8.360 nan 0.000 0.470 212 G N 1.183 110.027 108.800 0.073 0.000 2.176 212 G HA2 -0.238 3.712 3.960 -0.015 0.000 0.232 212 G HA3 -0.238 3.712 3.960 -0.015 0.000 0.232 212 G C 0.559 175.546 174.900 0.144 0.000 0.986 212 G CA -0.288 44.852 45.100 0.068 0.000 0.643 212 G HN 0.458 nan 8.290 nan 0.000 0.522 213 G N -0.087 108.815 108.800 0.169 0.000 2.527 213 G HA2 0.630 4.581 3.960 -0.015 0.000 0.248 213 G HA3 0.630 4.581 3.960 -0.015 0.000 0.248 213 G C 0.810 175.844 174.900 0.223 0.000 1.231 213 G CA 0.391 45.642 45.100 0.252 0.000 0.838 213 G HN 1.651 nan 8.290 nan 0.000 0.570 214 V N -0.565 119.470 119.914 0.202 0.000 2.999 214 V HA 0.512 4.623 4.120 -0.015 0.000 0.307 214 V C 0.757 176.880 176.094 0.048 0.000 1.084 214 V CA 0.067 62.414 62.300 0.077 0.000 1.155 214 V CB 1.096 32.912 31.823 -0.013 0.000 0.975 214 V HN 1.336 nan 8.190 nan 0.000 0.490 215 A N 4.665 127.496 122.820 0.018 0.000 3.297 215 A HA 0.633 4.944 4.320 -0.015 0.000 0.304 215 A C -2.017 175.535 177.584 -0.054 0.000 0.963 215 A CA -1.373 50.663 52.037 -0.002 0.000 0.935 215 A CB -0.236 18.780 19.000 0.027 0.000 1.093 215 A HN 0.841 nan 8.150 nan 0.000 0.480 216 P HA 0.017 nan 4.420 nan 0.000 0.269 216 P C -0.376 176.791 177.300 -0.221 0.000 1.209 216 P CA -0.083 62.894 63.100 -0.206 0.000 0.776 216 P CB 0.616 32.076 31.700 -0.401 0.000 0.876 217 N N 2.885 121.471 118.700 -0.191 0.000 2.739 217 N HA 0.134 4.865 4.740 -0.015 0.000 0.266 217 N C -0.157 175.225 175.510 -0.214 0.000 1.168 217 N CA -0.271 52.689 53.050 -0.150 0.000 1.055 217 N CB -1.107 37.336 38.487 -0.075 0.000 1.393 217 N HN 0.327 nan 8.380 nan 0.000 0.514 218 I N -2.482 117.933 120.570 -0.259 0.000 2.910 218 I HA 0.615 4.775 4.170 -0.015 0.000 0.310 218 I C 0.768 176.796 176.117 -0.148 0.000 1.043 218 I CA -0.967 60.175 61.300 -0.263 0.000 1.053 218 I CB 1.582 39.329 38.000 -0.421 0.000 1.242 218 I HN 0.113 nan 8.210 nan 0.000 0.452 219 Q N 1.594 121.333 119.800 -0.101 0.000 2.378 219 Q HA 0.227 4.558 4.340 -0.015 0.000 0.229 219 Q C 0.900 176.872 176.000 -0.047 0.000 0.882 219 Q CA 0.862 56.629 55.803 -0.060 0.000 0.936 219 Q CB 0.198 28.916 28.738 -0.033 0.000 1.092 219 Q HN 0.859 nan 8.270 nan 0.000 0.535 220 T N -4.483 110.039 114.554 -0.054 0.000 2.863 220 T HA 0.720 5.061 4.350 -0.015 0.000 0.285 220 T C 1.189 175.867 174.700 -0.036 0.000 1.009 220 T CA -0.025 62.059 62.100 -0.026 0.000 0.989 220 T CB 1.655 70.520 68.868 -0.004 0.000 1.004 220 T HN 0.402 nan 8.240 nan 0.000 0.455 221 A N 1.900 124.744 122.820 0.041 0.000 1.940 221 A HA -0.043 4.268 4.320 -0.015 0.000 0.219 221 A C 1.993 179.560 177.584 -0.029 0.000 1.176 221 A CA 1.768 53.878 52.037 0.121 0.000 0.631 221 A CB -0.949 18.188 19.000 0.229 0.000 0.814 221 A HN 0.934 nan 8.150 nan 0.000 0.446 222 E N 0.401 120.604 120.200 0.005 0.000 2.110 222 E HA -0.205 4.136 4.350 -0.015 0.000 0.193 222 E C 2.010 178.594 176.600 -0.027 0.000 0.988 222 E CA 1.534 57.950 56.400 0.026 0.000 0.804 222 E CB -0.241 29.545 29.700 0.144 0.000 0.745 222 E HN 0.918 nan 8.360 nan 0.000 0.458 223 E N 0.640 120.809 120.200 -0.052 0.000 2.152 223 E HA -0.101 4.240 4.350 -0.015 0.000 0.192 223 E C 2.121 178.623 176.600 -0.163 0.000 0.983 223 E CA 0.973 57.343 56.400 -0.050 0.000 0.818 223 E CB -0.218 29.474 29.700 -0.014 0.000 0.758 223 E HN 0.216 nan 8.360 nan 0.000 0.467 224 A N 2.078 124.686 122.820 -0.353 0.000 1.877 224 A HA -0.106 4.205 4.320 -0.015 0.000 0.216 224 A C 2.324 179.643 177.584 -0.441 0.000 1.186 224 A CA 1.218 52.898 52.037 -0.594 0.000 0.620 224 A CB -0.721 17.433 19.000 -1.409 0.000 0.822 224 A HN 0.224 nan 8.150 nan 0.000 0.443 225 L N -0.544 120.437 121.223 -0.404 0.000 2.156 225 L HA -0.141 4.190 4.340 -0.015 0.000 0.208 225 L C 1.956 178.711 176.870 -0.191 0.000 1.095 225 L CA 1.118 55.713 54.840 -0.408 0.000 0.770 225 L CB -0.522 40.938 42.059 -0.998 0.000 0.914 225 L HN 0.298 nan 8.230 nan 0.000 0.439 226 D N -0.053 120.318 120.400 -0.048 0.000 2.144 226 D HA -0.170 4.460 4.640 -0.015 0.000 0.199 226 D C 2.138 178.471 176.300 0.054 0.000 0.984 226 D CA 1.013 55.081 54.000 0.113 0.000 0.834 226 D CB -0.052 40.825 40.800 0.129 0.000 0.955 226 D HN 0.104 nan 8.370 nan 0.000 0.465 227 L N 0.844 122.069 121.223 0.004 0.000 2.046 227 L HA -0.075 4.256 4.340 -0.015 0.000 0.208 227 L C 2.245 179.116 176.870 0.001 0.000 1.077 227 L CA 1.177 56.025 54.840 0.012 0.000 0.747 227 L CB -0.579 41.477 42.059 -0.006 0.000 0.896 227 L HN 0.004 nan 8.230 nan 0.000 0.432 228 I N -2.028 118.529 120.570 -0.022 0.000 2.252 228 I HA -0.251 3.910 4.170 -0.015 0.000 0.245 228 I C 2.262 178.403 176.117 0.040 0.000 1.102 228 I CA 0.725 62.029 61.300 0.006 0.000 1.385 228 I CB -0.215 37.789 38.000 0.006 0.000 1.064 228 I HN 0.007 nan 8.210 nan 0.000 0.414 229 V N 0.616 120.570 119.914 0.066 0.000 2.358 229 V HA -0.283 3.828 4.120 -0.015 0.000 0.246 229 V C 2.033 178.166 176.094 0.065 0.000 1.047 229 V CA 1.870 64.226 62.300 0.094 0.000 1.035 229 V CB -0.681 31.240 31.823 0.164 0.000 0.658 229 V HN 0.391 nan 8.190 nan 0.000 0.452 230 D N 0.614 121.047 120.400 0.055 0.000 2.133 230 D HA -0.169 4.462 4.640 -0.015 0.000 0.195 230 D C 2.195 178.508 176.300 0.023 0.000 0.997 230 D CA 1.766 55.786 54.000 0.034 0.000 0.840 230 D CB -0.284 40.532 40.800 0.027 0.000 0.947 230 D HN 0.469 nan 8.370 nan 0.000 0.452 231 A N 0.432 123.267 122.820 0.024 0.000 1.897 231 A HA -0.083 4.228 4.320 -0.015 0.000 0.215 231 A C 2.387 179.994 177.584 0.038 0.000 1.181 231 A CA 0.632 52.683 52.037 0.022 0.000 0.620 231 A CB -0.587 18.423 19.000 0.016 0.000 0.821 231 A HN 0.171 nan 8.150 nan 0.000 0.443 232 I N -0.248 120.352 120.570 0.050 0.000 2.127 232 I HA -0.332 3.829 4.170 -0.015 0.000 0.241 232 I C 2.509 178.654 176.117 0.047 0.000 1.075 232 I CA 1.911 63.252 61.300 0.070 0.000 1.334 232 I CB -0.328 37.713 38.000 0.068 0.000 1.040 232 I HN 0.296 nan 8.210 nan 0.000 0.405 233 K N 0.800 121.218 120.400 0.029 0.000 2.026 233 K HA -0.148 4.162 4.320 -0.015 0.000 0.208 233 K C 2.214 178.797 176.600 -0.028 0.000 1.048 233 K CA 1.609 57.898 56.287 0.002 0.000 0.929 233 K CB -0.331 32.176 32.500 0.011 0.000 0.713 233 K HN 0.331 nan 8.250 nan 0.000 0.439 234 A N 1.224 124.034 122.820 -0.018 0.000 2.015 234 A HA -0.031 4.279 4.320 -0.015 0.000 0.219 234 A C 2.216 179.768 177.584 -0.054 0.000 1.163 234 A CA 1.592 53.611 52.037 -0.029 0.000 0.646 234 A CB -0.463 18.529 19.000 -0.014 0.000 0.806 234 A HN 0.330 nan 8.150 nan 0.000 0.448 235 A N -1.822 120.964 122.820 -0.057 0.000 2.167 235 A HA 0.400 4.711 4.320 -0.015 0.000 0.214 235 A C 1.747 179.103 177.584 -0.380 0.000 1.151 235 A CA 1.254 53.230 52.037 -0.102 0.000 0.735 235 A CB -0.751 18.288 19.000 0.065 0.000 0.802 235 A HN 1.845 nan 8.150 nan 0.000 0.467 236 G N -1.586 107.012 108.800 -0.337 0.000 2.131 236 G HA2 -0.187 3.764 3.960 -0.015 0.000 0.223 236 G HA3 -0.187 3.764 3.960 -0.015 0.000 0.223 236 G C 0.173 174.771 174.900 -0.504 0.000 0.990 236 G CA 0.314 45.168 45.100 -0.410 0.000 0.671 236 G HN 0.638 nan 8.290 nan 0.000 0.521 237 H N 0.021 119.090 119.070 -0.002 0.000 2.512 237 H HA 0.249 4.796 4.556 -0.015 0.000 0.276 237 H C 0.575 175.903 175.328 0.000 0.000 1.126 237 H CA -0.283 55.762 56.048 -0.005 0.000 1.060 237 H CB 0.343 30.096 29.762 -0.014 0.000 1.646 237 H HN 0.539 nan 8.280 nan 0.000 0.571 238 D N 0.109 120.546 120.400 0.062 0.000 2.533 238 D HA 0.160 4.790 4.640 -0.015 0.000 0.236 238 D C 1.544 177.878 176.300 0.057 0.000 1.137 238 D CA 2.096 56.128 54.000 0.053 0.000 0.867 238 D CB 0.455 41.271 40.800 0.027 0.000 1.170 238 D HN 0.545 nan 8.370 nan 0.000 0.474 239 G N 3.546 112.378 108.800 0.054 0.000 2.241 239 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.244 239 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.244 239 G C 1.032 175.962 174.900 0.051 0.000 0.998 239 G CA 0.460 45.589 45.100 0.049 0.000 0.621 239 G HN 0.565 nan 8.290 nan 0.000 0.519 240 K N -0.152 120.282 120.400 0.057 0.000 2.355 240 K HA 0.389 4.700 4.320 -0.015 0.000 0.198 240 K C 0.299 176.903 176.600 0.006 0.000 1.039 240 K CA 0.163 56.474 56.287 0.040 0.000 1.075 240 K CB 1.042 33.568 32.500 0.043 0.000 0.870 240 K HN 0.376 nan 8.250 nan 0.000 0.540 241 I N 2.150 122.725 120.570 0.008 0.000 2.466 241 I HA 0.306 4.467 4.170 -0.015 0.000 0.289 241 I C -0.067 176.034 176.117 -0.027 0.000 1.026 241 I CA -0.764 60.515 61.300 -0.035 0.000 1.078 241 I CB 1.556 39.545 38.000 -0.019 0.000 1.249 241 I HN -0.175 nan 8.210 nan 0.000 0.429 242 K N 5.626 125.976 120.400 -0.084 0.000 2.393 242 K HA 0.735 5.045 4.320 -0.015 0.000 0.241 242 K C -0.535 176.014 176.600 -0.086 0.000 1.055 242 K CA -0.879 55.373 56.287 -0.058 0.000 0.951 242 K CB 2.233 34.700 32.500 -0.055 0.000 1.285 242 K HN 0.452 nan 8.250 nan 0.000 0.500 243 I N -0.120 120.440 120.570 -0.018 0.000 2.608 243 I HA 0.400 4.561 4.170 -0.015 0.000 0.295 243 I C 0.062 176.216 176.117 0.061 0.000 1.049 243 I CA -0.808 60.501 61.300 0.015 0.000 1.063 243 I CB 2.368 40.409 38.000 0.068 0.000 1.248 243 I HN 0.584 nan 8.210 nan 0.000 0.424 244 G N 5.704 114.566 108.800 0.102 0.000 2.482 244 G HA2 0.787 4.737 3.960 -0.015 0.000 0.317 244 G HA3 0.787 4.737 3.960 -0.015 0.000 0.317 244 G C -1.238 173.669 174.900 0.011 0.000 1.241 244 G CA -0.537 44.657 45.100 0.156 0.000 0.967 244 G HN 0.391 nan 8.290 nan 0.000 0.482 245 L N 0.935 122.098 121.223 -0.101 0.000 2.346 245 L HA 0.481 4.812 4.340 -0.015 0.000 0.274 245 L C -1.107 175.612 176.870 -0.252 0.000 1.007 245 L CA -0.998 53.677 54.840 -0.274 0.000 0.818 245 L CB 2.444 44.286 42.059 -0.362 0.000 1.284 245 L HN 0.422 nan 8.230 nan 0.000 0.424 246 D N 0.606 120.839 120.400 -0.278 0.000 2.453 246 D HA 0.250 4.881 4.640 -0.015 0.000 0.238 246 D C 0.454 176.592 176.300 -0.271 0.000 1.088 246 D CA -0.487 53.375 54.000 -0.230 0.000 0.854 246 D CB 1.513 42.237 40.800 -0.127 0.000 1.076 246 D HN 0.490 nan 8.370 nan 0.000 0.533 247 C N 3.214 122.338 119.300 -0.292 0.000 2.435 247 C HA 0.227 4.677 4.460 -0.015 0.000 0.279 247 C C 1.716 176.615 174.990 -0.150 0.000 1.321 247 C CA 0.498 59.400 59.018 -0.193 0.000 1.752 247 C CB -1.387 26.214 27.740 -0.231 0.000 1.959 247 C HN 0.904 nan 8.230 nan 0.000 0.500 248 A N 1.270 123.945 122.820 -0.242 0.000 2.640 248 A HA -0.234 4.077 4.320 -0.015 0.000 0.300 248 A C 1.656 178.924 177.584 -0.528 0.000 1.499 248 A CA 0.967 52.836 52.037 -0.279 0.000 0.759 248 A CB -1.858 17.008 19.000 -0.222 0.000 1.048 248 A HN 1.096 nan 8.150 nan 0.000 0.450 249 S N -0.775 114.530 115.700 -0.657 0.000 2.440 249 S HA -0.141 4.320 4.470 -0.015 0.000 0.238 249 S C 1.738 175.802 174.600 -0.894 0.000 1.010 249 S CA 1.574 59.034 58.200 -1.233 0.000 0.972 249 S CB -0.543 62.228 63.200 -0.715 0.000 0.774 249 S HN 1.142 nan 8.310 nan 0.000 0.501 250 S N 1.860 117.279 115.700 -0.468 0.000 2.419 250 S HA -0.076 4.384 4.470 -0.015 0.000 0.235 250 S C 1.761 176.149 174.600 -0.353 0.000 1.019 250 S CA 1.163 59.183 58.200 -0.300 0.000 0.982 250 S CB -0.368 62.721 63.200 -0.185 0.000 0.789 250 S HN 0.550 nan 8.310 nan 0.000 0.490 251 E N 0.865 120.751 120.200 -0.523 0.000 2.268 251 E HA -0.064 4.277 4.350 -0.015 0.000 0.195 251 E C 1.056 177.214 176.600 -0.737 0.000 0.995 251 E CA 0.732 56.826 56.400 -0.510 0.000 0.836 251 E CB -0.104 29.310 29.700 -0.476 0.000 0.763 251 E HN 0.853 nan 8.360 nan 0.000 0.491 252 F N -2.415 117.153 119.950 -0.637 0.000 2.724 252 F HA 0.334 4.853 4.527 -0.014 0.000 0.310 252 F C 0.109 175.717 175.800 -0.321 0.000 1.107 252 F CA -1.285 56.331 58.000 -0.639 0.000 1.218 252 F CB -0.523 38.055 39.000 -0.705 0.000 1.042 252 F HN -0.275 nan 8.300 nan 0.000 0.540 253 F N 3.910 123.632 119.950 -0.382 0.000 2.444 253 F HA 0.557 5.075 4.527 -0.015 0.000 0.360 253 F C -0.396 175.204 175.800 -0.333 0.000 1.106 253 F CA -0.655 57.070 58.000 -0.458 0.000 1.170 253 F CB 0.435 39.154 39.000 -0.469 0.000 1.113 253 F HN -0.036 nan 8.300 nan 0.000 0.521 254 K N 4.294 124.219 120.400 -0.792 0.000 2.578 254 K HA 0.478 4.789 4.320 -0.015 0.000 0.250 254 K C -0.179 176.083 176.600 -0.563 0.000 0.955 254 K CA 0.036 55.983 56.287 -0.566 0.000 0.825 254 K CB 1.396 33.649 32.500 -0.411 0.000 1.151 254 K HN 0.700 nan 8.250 nan 0.000 0.432 255 D N 1.788 121.877 120.400 -0.519 0.000 2.699 255 D HA -0.103 4.528 4.640 -0.015 0.000 0.239 255 D C 0.861 176.962 176.300 -0.331 0.000 1.136 255 D CA 1.380 55.211 54.000 -0.282 0.000 0.668 255 D CB -2.016 38.749 40.800 -0.057 0.000 1.060 255 D HN 1.194 nan 8.370 nan 0.000 0.429 256 G N -1.564 106.817 108.800 -0.699 0.000 2.179 256 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.260 256 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.260 256 G C 0.397 175.137 174.900 -0.266 0.000 0.977 256 G CA 1.239 46.124 45.100 -0.358 0.000 0.641 256 G HN 1.301 nan 8.290 nan 0.000 0.533 257 K N -1.332 118.769 120.400 -0.499 0.000 2.466 257 K HA 0.652 4.963 4.320 -0.015 0.000 0.260 257 K C -1.428 174.965 176.600 -0.345 0.000 1.011 257 K CA -1.021 55.174 56.287 -0.153 0.000 0.871 257 K CB 1.547 34.136 32.500 0.148 0.000 1.404 257 K HN 0.046 nan 8.250 nan 0.000 0.450 258 Y N 0.614 120.993 120.300 0.132 0.000 2.328 258 Y HA 0.146 4.686 4.550 -0.016 0.000 0.333 258 Y C -0.496 175.347 175.900 -0.095 0.000 0.958 258 Y CA -0.813 57.386 58.100 0.165 0.000 1.167 258 Y CB 1.324 39.973 38.460 0.315 0.000 1.151 258 Y HN 0.464 nan 8.280 nan 0.000 0.470 259 D N 4.261 124.514 120.400 -0.245 0.000 2.428 259 D HA 0.175 4.806 4.640 -0.015 0.000 0.221 259 D C 0.327 176.416 176.300 -0.351 0.000 1.123 259 D CA -0.024 53.606 54.000 -0.615 0.000 0.869 259 D CB 0.831 40.915 40.800 -1.194 0.000 1.032 259 D HN 0.652 nan 8.370 nan 0.000 0.506 260 L N 2.453 123.507 121.223 -0.281 0.000 2.650 260 L HA 0.071 4.401 4.340 -0.015 0.000 0.235 260 L C 0.711 177.512 176.870 -0.114 0.000 1.149 260 L CA 0.410 55.056 54.840 -0.323 0.000 0.887 260 L CB 0.003 41.909 42.059 -0.256 0.000 1.021 260 L HN 0.284 nan 8.230 nan 0.000 0.441 261 D N -0.761 119.625 120.400 -0.023 0.000 2.891 261 D HA 0.022 4.652 4.640 -0.015 0.000 0.332 261 D C 1.157 177.476 176.300 0.031 0.000 1.369 261 D CA -0.478 53.531 54.000 0.014 0.000 0.827 261 D CB 0.145 40.982 40.800 0.061 0.000 1.141 261 D HN 0.234 nan 8.370 nan 0.000 0.464 262 F N -0.085 119.804 119.950 -0.103 0.000 2.604 262 F HA 0.233 4.751 4.527 -0.015 0.000 0.298 262 F C 1.170 176.961 175.800 -0.016 0.000 1.131 262 F CA 0.458 58.411 58.000 -0.078 0.000 1.457 262 F CB 0.070 39.036 39.000 -0.057 0.000 1.095 262 F HN -0.126 nan 8.300 nan 0.000 0.574 263 K N 0.541 120.580 120.400 -0.602 0.000 2.387 263 K HA 0.038 4.349 4.320 -0.015 0.000 0.198 263 K C -0.048 176.437 176.600 -0.191 0.000 1.022 263 K CA -0.164 55.835 56.287 -0.479 0.000 1.128 263 K CB -0.241 31.896 32.500 -0.605 0.000 0.853 263 K HN 0.124 nan 8.250 nan 0.000 0.523 264 N N 1.604 120.244 118.700 -0.100 0.000 2.437 264 N HA 0.118 4.849 4.740 -0.015 0.000 0.259 264 N C -2.260 173.270 175.510 0.032 0.000 0.983 264 N CA -2.333 50.704 53.050 -0.023 0.000 0.937 264 N CB 1.481 39.970 38.487 0.002 0.000 1.122 264 N HN -0.201 nan 8.380 nan 0.000 0.499 265 P HA 0.073 nan 4.420 nan 0.000 0.234 265 P C -0.215 177.132 177.300 0.080 0.000 1.167 265 P CA 0.734 63.870 63.100 0.061 0.000 0.763 265 P CB 0.323 32.046 31.700 0.039 0.000 0.835 266 N N -1.260 117.481 118.700 0.068 0.000 2.234 266 N HA 0.038 4.768 4.740 -0.015 0.000 0.227 266 N C 0.002 175.564 175.510 0.088 0.000 1.151 266 N CA 0.052 53.140 53.050 0.064 0.000 0.865 266 N CB -0.001 38.507 38.487 0.034 0.000 1.066 266 N HN -0.029 nan 8.380 nan 0.000 0.515 267 S N 1.409 117.200 115.700 0.151 0.000 2.642 267 S HA -0.147 4.314 4.470 -0.015 0.000 0.308 267 S C 0.037 174.756 174.600 0.198 0.000 1.255 267 S CA -0.110 58.230 58.200 0.233 0.000 1.057 267 S CB 0.255 63.691 63.200 0.394 0.000 0.785 267 S HN 0.200 nan 8.310 nan 0.000 0.500 268 D N 3.946 124.419 120.400 0.121 0.000 2.338 268 D HA 0.292 4.923 4.640 -0.015 0.000 0.255 268 D C 1.101 177.258 176.300 -0.238 0.000 1.237 268 D CA 0.227 54.205 54.000 -0.036 0.000 0.883 268 D CB 0.907 41.702 40.800 -0.007 0.000 1.087 268 D HN 0.653 nan 8.370 nan 0.000 0.485 269 K N 2.062 122.093 120.400 -0.615 0.000 2.211 269 K HA -0.121 4.190 4.320 -0.015 0.000 0.203 269 K C 1.921 178.067 176.600 -0.757 0.000 1.050 269 K CA 1.586 57.020 56.287 -1.422 0.000 0.945 269 K CB -0.871 30.849 32.500 -1.300 0.000 0.732 269 K HN 0.591 nan 8.250 nan 0.000 0.451 270 S N 0.463 115.947 115.700 -0.361 0.000 2.515 270 S HA -0.045 4.416 4.470 -0.015 0.000 0.231 270 S C 1.543 176.102 174.600 -0.067 0.000 0.987 270 S CA 0.723 58.817 58.200 -0.175 0.000 0.936 270 S CB 0.106 63.238 63.200 -0.114 0.000 0.766 270 S HN 0.471 nan 8.310 nan 0.000 0.528 271 K N 0.206 120.589 120.400 -0.028 0.000 2.404 271 K HA 0.165 4.476 4.320 -0.015 0.000 0.194 271 K C -0.489 176.283 176.600 0.288 0.000 1.023 271 K CA -0.214 56.141 56.287 0.112 0.000 1.094 271 K CB -0.111 32.459 32.500 0.116 0.000 0.841 271 K HN 0.458 nan 8.250 nan 0.000 0.523 272 W N 1.964 123.276 121.300 0.019 0.000 2.190 272 W HA 0.200 4.851 4.660 -0.015 0.000 0.330 272 W C 0.641 177.196 176.519 0.061 0.000 1.299 272 W CA -0.907 56.462 57.345 0.039 0.000 1.215 272 W CB -0.140 29.336 29.460 0.026 0.000 1.147 272 W HN -0.158 nan 8.180 nan 0.000 0.563 273 L N 3.021 124.430 121.223 0.311 0.000 2.325 273 L HA 0.437 4.767 4.340 -0.015 0.000 0.279 273 L C 1.069 178.131 176.870 0.320 0.000 1.054 273 L CA -0.924 54.059 54.840 0.240 0.000 0.804 273 L CB 0.776 42.922 42.059 0.144 0.000 1.200 273 L HN 0.406 nan 8.230 nan 0.000 0.436 274 T N -1.263 113.437 114.554 0.244 0.000 2.788 274 T HA 0.218 4.559 4.350 -0.015 0.000 0.287 274 T C 1.371 176.263 174.700 0.320 0.000 1.007 274 T CA -0.110 62.154 62.100 0.274 0.000 1.005 274 T CB 1.439 70.405 68.868 0.164 0.000 1.012 274 T HN 0.706 nan 8.240 nan 0.000 0.530 275 G N 1.239 110.255 108.800 0.360 0.000 2.553 275 G HA2 -0.139 3.811 3.960 -0.015 0.000 0.218 275 G HA3 -0.139 3.811 3.960 -0.015 0.000 0.218 275 G C -0.839 174.108 174.900 0.077 0.000 1.195 275 G CA 0.847 46.075 45.100 0.213 0.000 0.779 275 G HN 0.660 nan 8.290 nan 0.000 0.577 276 P HA -0.123 nan 4.420 nan 0.000 0.216 276 P C 1.894 179.241 177.300 0.079 0.000 1.150 276 P CA 1.480 64.610 63.100 0.050 0.000 0.843 276 P CB -0.054 31.657 31.700 0.018 0.000 0.787 277 Q N -1.342 118.500 119.800 0.069 0.000 2.119 277 Q HA -0.144 4.187 4.340 -0.015 0.000 0.201 277 Q C 1.957 177.931 176.000 -0.043 0.000 0.972 277 Q CA 0.916 56.743 55.803 0.040 0.000 0.847 277 Q CB -0.583 28.192 28.738 0.063 0.000 0.903 277 Q HN 0.132 nan 8.270 nan 0.000 0.433 278 L N 0.092 121.257 121.223 -0.097 0.000 2.156 278 L HA -0.010 4.321 4.340 -0.015 0.000 0.208 278 L C 2.019 178.532 176.870 -0.595 0.000 1.095 278 L CA 1.722 56.314 54.840 -0.414 0.000 0.770 278 L CB -0.645 41.111 42.059 -0.505 0.000 0.914 278 L HN 0.115 nan 8.230 nan 0.000 0.439 279 A N -0.634 122.110 122.820 -0.128 0.000 1.877 279 A HA -0.225 4.086 4.320 -0.015 0.000 0.216 279 A C 1.987 179.663 177.584 0.154 0.000 1.186 279 A CA 1.883 53.966 52.037 0.077 0.000 0.620 279 A CB -0.836 18.415 19.000 0.420 0.000 0.822 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 D N -0.283 120.217 120.400 0.167 0.000 2.158 280 D HA -0.167 4.464 4.640 -0.015 0.000 0.197 280 D C 1.876 178.234 176.300 0.096 0.000 0.995 280 D CA 1.296 55.410 54.000 0.191 0.000 0.846 280 D CB -0.391 40.481 40.800 0.119 0.000 0.941 280 D HN 0.480 nan 8.370 nan 0.000 0.456 281 L N -0.208 120.966 121.223 -0.081 0.000 2.027 281 L HA -0.237 4.094 4.340 -0.015 0.000 0.206 281 L C 2.288 179.147 176.870 -0.018 0.000 1.074 281 L CA 1.243 56.017 54.840 -0.110 0.000 0.745 281 L CB -0.263 41.633 42.059 -0.271 0.000 0.898 281 L HN -0.040 nan 8.230 nan 0.000 0.433 282 Y N -0.139 120.123 120.300 -0.064 0.000 2.081 282 Y HA -0.321 4.220 4.550 -0.015 0.000 0.280 282 Y C 2.883 178.815 175.900 0.053 0.000 1.163 282 Y CA 1.537 59.590 58.100 -0.078 0.000 1.135 282 Y CB -1.432 36.868 38.460 -0.267 0.000 0.970 282 Y HN 0.311 nan 8.280 nan 0.000 0.498 283 H N -1.160 118.128 119.070 0.364 0.000 2.390 283 H HA -0.163 4.384 4.556 -0.015 0.000 0.298 283 H C 2.522 177.950 175.328 0.166 0.000 1.106 283 H CA 1.580 57.775 56.048 0.245 0.000 1.297 283 H CB -0.537 29.344 29.762 0.199 0.000 1.375 283 H HN 0.301 nan 8.280 nan 0.000 0.509 284 S N 0.162 116.017 115.700 0.258 0.000 2.368 284 S HA -0.070 4.391 4.470 -0.015 0.000 0.225 284 S C 2.358 177.074 174.600 0.194 0.000 1.030 284 S CA 0.618 58.927 58.200 0.180 0.000 0.999 284 S CB -0.248 63.034 63.200 0.138 0.000 0.844 284 S HN 0.273 nan 8.310 nan 0.000 0.459 285 L N 0.589 121.963 121.223 0.252 0.000 2.046 285 L HA -0.097 4.234 4.340 -0.015 0.000 0.208 285 L C 2.707 179.774 176.870 0.328 0.000 1.077 285 L CA 1.416 56.476 54.840 0.368 0.000 0.747 285 L CB -0.509 41.736 42.059 0.310 0.000 0.896 285 L HN 0.406 nan 8.230 nan 0.000 0.432 286 M N -0.577 119.164 119.600 0.235 0.000 2.229 286 M HA -0.189 4.282 4.480 -0.015 0.000 0.264 286 M C 2.110 178.491 176.300 0.135 0.000 1.063 286 M CA 1.659 57.067 55.300 0.181 0.000 1.114 286 M CB -0.228 32.472 32.600 0.167 0.000 1.387 286 M HN 0.132 nan 8.290 nan 0.000 0.420 287 K N -0.051 120.421 120.400 0.120 0.000 2.167 287 K HA -0.036 4.275 4.320 -0.015 0.000 0.203 287 K C 2.382 178.974 176.600 -0.014 0.000 1.052 287 K CA 1.261 57.582 56.287 0.056 0.000 0.956 287 K CB -0.140 32.394 32.500 0.057 0.000 0.735 287 K HN 0.352 nan 8.250 nan 0.000 0.451 288 R N 0.424 120.882 120.500 -0.070 0.000 2.265 288 R HA 0.138 4.468 4.340 -0.015 0.000 0.194 288 R C 0.006 175.961 176.300 -0.576 0.000 0.931 288 R CA 0.664 56.557 56.100 -0.345 0.000 1.032 288 R CB -0.314 29.687 30.300 -0.499 0.000 0.980 288 R HN 0.092 nan 8.270 nan 0.000 0.497 289 Y N -0.554 119.783 120.300 0.062 0.000 2.536 289 Y HA 0.473 5.014 4.550 -0.015 0.000 0.347 289 Y C -2.053 173.881 175.900 0.057 0.000 1.000 289 Y CA -3.246 54.891 58.100 0.062 0.000 1.051 289 Y CB 2.556 41.063 38.460 0.078 0.000 1.259 289 Y HN -0.099 nan 8.280 nan 0.000 0.468 290 P HA 0.185 nan 4.420 nan 0.000 0.225 290 P C -0.524 176.853 177.300 0.127 0.000 1.768 290 P CA 0.480 63.658 63.100 0.130 0.000 0.943 290 P CB -0.546 31.216 31.700 0.102 0.000 1.936 291 I N 1.403 122.059 120.570 0.144 0.000 2.352 291 I HA 0.038 4.199 4.170 -0.015 0.000 0.290 291 I C 1.630 177.813 176.117 0.110 0.000 1.036 291 I CA -0.336 61.035 61.300 0.119 0.000 1.336 291 I CB 1.690 39.762 38.000 0.120 0.000 1.407 291 I HN -0.029 nan 8.210 nan 0.000 0.497 292 V N 1.504 121.498 119.914 0.132 0.000 3.477 292 V HA 0.353 4.464 4.120 -0.015 0.000 0.297 292 V C 0.319 176.552 176.094 0.232 0.000 1.433 292 V CA -0.016 62.403 62.300 0.198 0.000 1.052 292 V CB 0.433 32.432 31.823 0.294 0.000 0.895 292 V HN 0.643 nan 8.190 nan 0.000 0.438 293 S N 0.007 115.801 115.700 0.157 0.000 2.562 293 S HA 0.767 5.228 4.470 -0.015 0.000 0.274 293 S C -1.363 173.229 174.600 -0.013 0.000 1.160 293 S CA -0.486 57.770 58.200 0.093 0.000 0.933 293 S CB 1.655 64.932 63.200 0.128 0.000 1.100 293 S HN 0.350 nan 8.310 nan 0.000 0.468 294 I N 3.327 123.849 120.570 -0.080 0.000 2.499 294 I HA 0.455 4.615 4.170 -0.015 0.000 0.288 294 I C -0.316 175.673 176.117 -0.214 0.000 1.048 294 I CA -0.528 60.650 61.300 -0.202 0.000 1.062 294 I CB 2.027 39.838 38.000 -0.315 0.000 1.238 294 I HN 0.637 nan 8.210 nan 0.000 0.426 295 E N 5.748 125.802 120.200 -0.244 0.000 2.179 295 E HA 0.191 4.532 4.350 -0.015 0.000 0.275 295 E C -0.883 175.564 176.600 -0.256 0.000 0.945 295 E CA -0.446 55.849 56.400 -0.174 0.000 0.792 295 E CB 1.080 30.706 29.700 -0.123 0.000 1.125 295 E HN 0.530 nan 8.360 nan 0.000 0.397 296 D N 4.089 124.408 120.400 -0.135 0.000 2.697 296 D HA -0.147 4.484 4.640 -0.015 0.000 0.235 296 D C -1.779 174.150 176.300 -0.620 0.000 1.167 296 D CA 0.531 54.421 54.000 -0.184 0.000 0.656 296 D CB -0.470 40.288 40.800 -0.070 0.000 1.025 296 D HN 0.475 nan 8.370 nan 0.000 0.419 297 P HA -0.120 nan 4.420 nan 0.000 0.220 297 P C 0.400 176.673 177.300 -1.711 0.000 1.148 297 P CA 1.077 63.305 63.100 -1.454 0.000 0.803 297 P CB 0.252 30.894 31.700 -1.763 0.000 0.782 298 F N -0.761 118.551 119.950 -1.064 0.000 2.664 298 F HA 0.628 5.145 4.527 -0.016 0.000 0.329 298 F C 0.757 176.435 175.800 -0.204 0.000 1.090 298 F CA -1.545 56.038 58.000 -0.695 0.000 0.978 298 F CB 0.248 38.782 39.000 -0.777 0.000 1.378 298 F HN -0.214 nan 8.300 nan 0.000 0.495 299 A N 0.143 123.050 122.820 0.144 0.000 2.327 299 A HA 0.270 4.581 4.320 -0.015 0.000 0.255 299 A C 1.169 178.732 177.584 -0.035 0.000 1.099 299 A CA -0.072 51.882 52.037 -0.138 0.000 0.801 299 A CB -0.028 18.467 19.000 -0.840 0.000 1.062 299 A HN 0.916 nan 8.150 nan 0.000 0.496 300 E N -0.466 119.640 120.200 -0.157 0.000 2.409 300 E HA -0.114 4.227 4.350 -0.015 0.000 0.198 300 E C -0.593 175.782 176.600 -0.376 0.000 1.024 300 E CA 1.275 57.560 56.400 -0.191 0.000 0.861 300 E CB 0.025 29.681 29.700 -0.073 0.000 0.788 300 E HN 0.616 nan 8.360 nan 0.000 0.521 301 D N 0.709 120.898 120.400 -0.352 0.000 2.562 301 D HA 0.009 4.640 4.640 -0.015 0.000 0.246 301 D C -0.503 175.616 176.300 -0.301 0.000 1.347 301 D CA -0.089 53.675 54.000 -0.393 0.000 0.800 301 D CB 0.379 41.184 40.800 0.008 0.000 1.111 301 D HN 0.004 nan 8.370 nan 0.000 0.508 302 D N 0.035 120.269 120.400 -0.277 0.000 2.845 302 D HA 0.029 4.659 4.640 -0.015 0.000 0.235 302 D C 0.977 177.363 176.300 0.144 0.000 1.158 302 D CA -0.350 53.621 54.000 -0.048 0.000 0.990 302 D CB -0.355 40.383 40.800 -0.103 0.000 1.094 302 D HN 0.134 nan 8.370 nan 0.000 0.486 303 W N 0.884 122.259 121.300 0.124 0.000 2.338 303 W HA -0.149 4.502 4.660 -0.015 0.000 0.304 303 W C 2.583 179.200 176.519 0.163 0.000 1.212 303 W CA 1.504 58.912 57.345 0.105 0.000 1.264 303 W CB -0.414 29.053 29.460 0.012 0.000 1.142 303 W HN 0.357 nan 8.180 nan 0.000 0.512 304 E N 0.526 120.933 120.200 0.346 0.000 2.110 304 E HA -0.097 4.244 4.350 -0.015 0.000 0.193 304 E C 1.929 178.630 176.600 0.169 0.000 0.988 304 E CA 1.801 58.343 56.400 0.236 0.000 0.804 304 E CB -1.086 28.712 29.700 0.163 0.000 0.745 304 E HN 0.320 nan 8.360 nan 0.000 0.458 305 A N -0.234 122.608 122.820 0.038 0.000 1.898 305 A HA -0.002 4.309 4.320 -0.015 0.000 0.216 305 A C 2.186 179.561 177.584 -0.348 0.000 1.181 305 A CA 1.474 53.297 52.037 -0.357 0.000 0.620 305 A CB -0.777 17.775 19.000 -0.747 0.000 0.819 305 A HN 0.682 nan 8.150 nan 0.000 0.442 306 W N 0.555 121.784 121.300 -0.118 0.000 2.333 306 W HA -0.144 4.509 4.660 -0.012 0.000 0.316 306 W C 2.913 179.607 176.519 0.292 0.000 1.215 306 W CA 1.850 59.312 57.345 0.194 0.000 1.278 306 W CB -0.806 28.763 29.460 0.182 0.000 1.154 306 W HN 0.253 nan 8.180 nan 0.000 0.486 307 S N -1.435 114.564 115.700 0.499 0.000 2.359 307 S HA -0.291 4.170 4.470 -0.015 0.000 0.224 307 S C 1.721 176.530 174.600 0.348 0.000 1.035 307 S CA 1.606 60.039 58.200 0.388 0.000 1.018 307 S CB -0.866 62.515 63.200 0.302 0.000 0.876 307 S HN 0.358 nan 8.310 nan 0.000 0.448 308 H N -0.276 118.930 119.070 0.226 0.000 2.353 308 H HA -0.094 4.452 4.556 -0.016 0.000 0.300 308 H C 2.072 177.554 175.328 0.256 0.000 1.090 308 H CA 1.651 57.811 56.048 0.186 0.000 1.327 308 H CB -0.335 29.493 29.762 0.111 0.000 1.383 308 H HN 0.450 nan 8.280 nan 0.000 0.508 309 F N 0.427 120.496 119.950 0.199 0.000 2.206 309 F HA -0.133 4.385 4.527 -0.016 0.000 0.298 309 F C 2.308 178.226 175.800 0.196 0.000 1.090 309 F CA 0.939 59.074 58.000 0.225 0.000 1.323 309 F CB -0.835 38.365 39.000 0.334 0.000 1.028 309 F HN 0.080 nan 8.300 nan 0.000 0.492 310 F N 1.430 121.455 119.950 0.126 0.000 2.171 310 F HA -0.143 4.375 4.527 -0.013 0.000 0.300 310 F C 2.220 177.968 175.800 -0.087 0.000 1.090 310 F CA 1.678 59.677 58.000 -0.002 0.000 1.293 310 F CB -0.540 38.544 39.000 0.140 0.000 1.013 310 F HN -0.150 nan 8.300 nan 0.000 0.486 311 K N -0.811 119.592 120.400 0.005 0.000 2.173 311 K HA -0.184 4.126 4.320 -0.015 0.000 0.207 311 K C 1.272 177.737 176.600 -0.227 0.000 1.046 311 K CA 1.910 58.143 56.287 -0.090 0.000 0.929 311 K CB -0.458 31.984 32.500 -0.098 0.000 0.720 311 K HN 0.429 nan 8.250 nan 0.000 0.453 312 T N -3.657 110.731 114.554 -0.276 0.000 3.200 312 T HA 0.436 4.777 4.350 -0.015 0.000 0.284 312 T C 1.158 175.687 174.700 -0.286 0.000 1.009 312 T CA 0.002 61.955 62.100 -0.244 0.000 0.907 312 T CB 0.983 69.741 68.868 -0.183 0.000 1.120 312 T HN 0.080 nan 8.240 nan 0.000 0.534 313 A N 1.947 124.464 122.820 -0.505 0.000 1.843 313 A HA 0.557 4.868 4.320 -0.015 0.000 0.213 313 A C 2.353 179.716 177.584 -0.368 0.000 1.202 313 A CA 1.030 52.727 52.037 -0.567 0.000 0.607 313 A CB -1.337 17.188 19.000 -0.791 0.000 0.847 313 A HN 1.382 nan 8.150 nan 0.000 0.445 314 G N -0.706 107.843 108.800 -0.417 0.000 2.180 314 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.263 314 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.263 314 G C 0.333 175.115 174.900 -0.197 0.000 0.989 314 G CA 1.014 45.952 45.100 -0.270 0.000 0.692 314 G HN 1.457 nan 8.290 nan 0.000 0.526 315 I N -4.196 116.251 120.570 -0.204 0.000 3.294 315 I HA 0.720 4.881 4.170 -0.015 0.000 0.311 315 I C 0.227 176.239 176.117 -0.175 0.000 1.111 315 I CA -1.565 59.653 61.300 -0.137 0.000 0.976 315 I CB 1.370 39.339 38.000 -0.053 0.000 1.260 315 I HN 0.026 nan 8.210 nan 0.000 0.474 316 Q N 1.939 121.650 119.800 -0.148 0.000 2.289 316 Q HA 0.273 4.604 4.340 -0.015 0.000 0.273 316 Q C -1.336 174.638 176.000 -0.042 0.000 1.029 316 Q CA -0.111 55.594 55.803 -0.163 0.000 0.896 316 Q CB 0.709 29.404 28.738 -0.072 0.000 1.182 316 Q HN 0.470 nan 8.270 nan 0.000 0.385 317 I N 5.487 126.062 120.570 0.008 0.000 2.382 317 I HA 0.272 4.433 4.170 -0.015 0.000 0.286 317 I C -0.524 175.599 176.117 0.009 0.000 1.002 317 I CA -0.650 60.695 61.300 0.075 0.000 1.135 317 I CB 1.375 39.553 38.000 0.297 0.000 1.288 317 I HN 0.409 nan 8.210 nan 0.000 0.448 318 V N 5.433 125.356 119.914 0.015 0.000 2.427 318 V HA 0.643 4.753 4.120 -0.015 0.000 0.286 318 V C 0.585 176.753 176.094 0.124 0.000 1.034 318 V CA -0.788 61.504 62.300 -0.013 0.000 0.893 318 V CB 1.596 33.389 31.823 -0.049 0.000 0.982 318 V HN 0.835 nan 8.190 nan 0.000 0.452 319 A N 2.757 125.597 122.820 0.033 0.000 2.289 319 A HA 0.599 4.910 4.320 -0.015 0.000 0.298 319 A C 0.227 177.824 177.584 0.023 0.000 1.208 319 A CA -0.193 51.848 52.037 0.007 0.000 0.845 319 A CB 0.779 19.701 19.000 -0.131 0.000 1.125 319 A HN 0.901 nan 8.150 nan 0.000 0.517 320 D N 2.678 123.100 120.400 0.037 0.000 3.074 320 D HA 0.203 4.834 4.640 -0.015 0.000 0.227 320 D C 1.869 178.160 176.300 -0.016 0.000 1.553 320 D CA 1.050 55.056 54.000 0.012 0.000 1.347 320 D CB -0.104 40.703 40.800 0.011 0.000 1.021 320 D HN 0.413 nan 8.370 nan 0.000 0.260 321 A N 0.585 123.396 122.820 -0.016 0.000 2.019 321 A HA -0.028 4.283 4.320 -0.015 0.000 0.219 321 A C 2.269 179.803 177.584 -0.083 0.000 1.164 321 A CA 1.299 53.316 52.037 -0.032 0.000 0.644 321 A CB -0.842 18.135 19.000 -0.038 0.000 0.805 321 A HN 0.385 nan 8.150 nan 0.000 0.449 322 L N 0.279 121.385 121.223 -0.196 0.000 2.079 322 L HA -0.151 4.180 4.340 -0.015 0.000 0.210 322 L C 2.455 179.139 176.870 -0.310 0.000 1.081 322 L CA 2.818 57.371 54.840 -0.478 0.000 0.752 322 L CB -0.349 41.090 42.059 -1.034 0.000 0.896 322 L HN 0.550 nan 8.230 nan 0.000 0.433 323 T N -4.800 109.659 114.554 -0.159 0.000 2.978 323 T HA 0.137 4.478 4.350 -0.015 0.000 0.248 323 T C 0.943 175.626 174.700 -0.028 0.000 1.018 323 T CA 0.423 62.488 62.100 -0.058 0.000 1.026 323 T CB -0.355 68.518 68.868 0.008 0.000 1.032 323 T HN 0.535 nan 8.240 nan 0.000 0.485 324 V N 0.446 120.350 119.914 -0.017 0.000 4.766 324 V HA -0.268 3.843 4.120 -0.015 0.000 0.260 324 V C 0.447 176.540 176.094 -0.002 0.000 0.542 324 V CA 0.795 63.097 62.300 0.004 0.000 0.766 324 V CB -3.630 28.214 31.823 0.034 0.000 0.697 324 V HN 0.730 nan 8.190 nan 0.000 1.171 325 T N -1.177 113.375 114.554 -0.004 0.000 3.897 325 T HA -0.263 4.078 4.350 -0.015 0.000 0.353 325 T C 0.227 174.913 174.700 -0.024 0.000 0.758 325 T CA 1.601 63.695 62.100 -0.010 0.000 1.883 325 T CB -1.487 67.380 68.868 -0.002 0.000 1.849 325 T HN 1.423 nan 8.240 nan 0.000 0.791 326 N N 0.596 119.277 118.700 -0.031 0.000 2.479 326 N HA 0.343 5.073 4.740 -0.015 0.000 0.261 326 N C -1.831 173.640 175.510 -0.065 0.000 0.979 326 N CA -2.470 50.556 53.050 -0.040 0.000 0.930 326 N CB 2.106 40.574 38.487 -0.031 0.000 1.172 326 N HN -0.107 nan 8.380 nan 0.000 0.499 327 P HA -0.179 nan 4.420 nan 0.000 0.217 327 P C 1.241 178.475 177.300 -0.110 0.000 1.151 327 P CA 2.179 65.217 63.100 -0.103 0.000 0.849 327 P CB 0.350 31.997 31.700 -0.087 0.000 0.787 328 K N 0.373 120.720 120.400 -0.087 0.000 2.057 328 K HA -0.155 4.155 4.320 -0.015 0.000 0.207 328 K C 2.147 178.687 176.600 -0.100 0.000 1.049 328 K CA 1.642 57.874 56.287 -0.092 0.000 0.931 328 K CB -1.367 31.089 32.500 -0.074 0.000 0.714 328 K HN 0.184 nan 8.250 nan 0.000 0.440 329 R N -0.600 119.855 120.500 -0.075 0.000 2.119 329 R HA 0.211 4.542 4.340 -0.015 0.000 0.222 329 R C 2.465 178.753 176.300 -0.020 0.000 1.088 329 R CA 1.089 57.172 56.100 -0.028 0.000 0.984 329 R CB -0.388 29.902 30.300 -0.016 0.000 0.884 329 R HN 0.444 nan 8.270 nan 0.000 0.447 330 I N 0.923 121.437 120.570 -0.093 0.000 2.208 330 I HA -0.292 3.869 4.170 -0.015 0.000 0.245 330 I C 2.634 178.573 176.117 -0.296 0.000 1.097 330 I CA 1.348 62.524 61.300 -0.206 0.000 1.363 330 I CB -0.437 37.397 38.000 -0.278 0.000 1.051 330 I HN 0.160 nan 8.210 nan 0.000 0.413 331 A N 0.461 123.138 122.820 -0.239 0.000 1.883 331 A HA -0.235 4.076 4.320 -0.015 0.000 0.217 331 A C 2.403 179.856 177.584 -0.219 0.000 1.186 331 A CA 2.641 54.539 52.037 -0.232 0.000 0.624 331 A CB -1.185 17.706 19.000 -0.181 0.000 0.822 331 A HN 0.406 nan 8.150 nan 0.000 0.444 332 T N 0.303 114.725 114.554 -0.221 0.000 2.708 332 T HA -0.022 4.319 4.350 -0.015 0.000 0.266 332 T C 2.245 176.767 174.700 -0.297 0.000 1.037 332 T CA 1.696 63.590 62.100 -0.343 0.000 1.146 332 T CB -0.535 68.033 68.868 -0.499 0.000 0.865 332 T HN 0.620 nan 8.240 nan 0.000 0.435 333 A N 1.078 123.869 122.820 -0.049 0.000 1.908 333 A HA -0.054 4.257 4.320 -0.015 0.000 0.218 333 A C 2.296 179.977 177.584 0.162 0.000 1.181 333 A CA 1.325 53.497 52.037 0.224 0.000 0.627 333 A CB -0.841 18.401 19.000 0.403 0.000 0.818 333 A HN 0.525 nan 8.150 nan 0.000 0.445 334 I N -0.252 120.281 120.570 -0.062 0.000 2.179 334 I HA -0.287 3.874 4.170 -0.015 0.000 0.242 334 I C 2.629 178.724 176.117 -0.038 0.000 1.088 334 I CA 1.800 63.045 61.300 -0.092 0.000 1.357 334 I CB -0.400 37.368 38.000 -0.386 0.000 1.051 334 I HN 0.601 nan 8.210 nan 0.000 0.409 335 E N 2.125 122.264 120.200 -0.102 0.000 2.070 335 E HA -0.298 4.043 4.350 -0.015 0.000 0.197 335 E C 1.857 178.424 176.600 -0.057 0.000 1.004 335 E CA 1.716 58.060 56.400 -0.094 0.000 0.805 335 E CB -0.107 29.505 29.700 -0.146 0.000 0.744 335 E HN 0.480 nan 8.360 nan 0.000 0.451 336 K N 0.229 120.593 120.400 -0.061 0.000 2.459 336 K HA 0.029 4.340 4.320 -0.015 0.000 0.193 336 K C 0.017 176.659 176.600 0.071 0.000 1.030 336 K CA 0.227 56.512 56.287 -0.004 0.000 1.026 336 K CB 0.168 32.654 32.500 -0.023 0.000 0.809 336 K HN 0.073 nan 8.250 nan 0.000 0.504 337 K N -0.487 119.943 120.400 0.049 0.000 3.257 337 K HA -0.230 4.081 4.320 -0.015 0.000 0.270 337 K C 0.468 176.991 176.600 -0.128 0.000 0.984 337 K CA 0.453 56.716 56.287 -0.041 0.000 0.739 337 K CB -1.672 30.861 32.500 0.056 0.000 1.351 337 K HN 0.346 nan 8.250 nan 0.000 0.463 338 A N -0.257 122.569 122.820 0.011 0.000 2.021 338 A HA 0.425 4.736 4.320 -0.015 0.000 0.216 338 A C 0.890 178.526 177.584 0.086 0.000 1.163 338 A CA 1.379 53.521 52.037 0.175 0.000 0.676 338 A CB 0.257 19.405 19.000 0.247 0.000 0.818 338 A HN 0.762 nan 8.150 nan 0.000 0.453 339 A N -0.776 121.825 122.820 -0.365 0.000 2.557 339 A HA 0.564 4.875 4.320 -0.015 0.000 0.292 339 A C -1.225 175.681 177.584 -1.130 0.000 1.139 339 A CA 0.245 51.976 52.037 -0.510 0.000 0.665 339 A CB 0.430 19.220 19.000 -0.350 0.000 1.285 339 A HN 0.280 nan 8.150 nan 0.000 0.433 340 D N -1.322 118.475 120.400 -1.006 0.000 2.651 340 D HA 0.530 5.161 4.640 -0.015 0.000 0.280 340 D C -0.237 175.520 176.300 -0.905 0.000 1.496 340 D CA 0.775 54.057 54.000 -1.197 0.000 0.792 340 D CB 0.393 41.124 40.800 -0.115 0.000 1.144 340 D HN 1.288 nan 8.370 nan 0.000 0.470 341 A N 0.168 122.408 122.820 -0.965 0.000 2.574 341 A HA 0.611 4.921 4.320 -0.015 0.000 0.297 341 A C -1.938 175.544 177.584 -0.171 0.000 1.062 341 A CA -0.922 50.939 52.037 -0.293 0.000 0.686 341 A CB 1.544 20.524 19.000 -0.032 0.000 1.285 341 A HN 0.182 nan 8.150 nan 0.000 0.403 342 L N 1.650 122.963 121.223 0.150 0.000 2.295 342 L HA 0.755 5.086 4.340 -0.015 0.000 0.285 342 L C -0.919 175.980 176.870 0.048 0.000 1.035 342 L CA -0.588 54.362 54.840 0.182 0.000 0.806 342 L CB 1.306 43.490 42.059 0.210 0.000 1.214 342 L HN 0.681 nan 8.230 nan 0.000 0.426 343 L N 5.775 127.017 121.223 0.033 0.000 2.278 343 L HA 0.403 4.734 4.340 -0.015 0.000 0.287 343 L C -0.702 176.181 176.870 0.023 0.000 1.072 343 L CA 0.158 55.007 54.840 0.014 0.000 0.819 343 L CB 0.771 42.836 42.059 0.010 0.000 1.176 343 L HN 0.724 nan 8.230 nan 0.000 0.435 344 L N 6.200 127.437 121.223 0.024 0.000 2.255 344 L HA 0.405 4.736 4.340 -0.015 0.000 0.289 344 L C -0.644 176.254 176.870 0.046 0.000 1.046 344 L CA -0.282 54.574 54.840 0.026 0.000 0.816 344 L CB 0.052 42.123 42.059 0.020 0.000 1.197 344 L HN 0.616 nan 8.230 nan 0.000 0.427 345 K N 4.264 124.687 120.400 0.037 0.000 2.507 345 K HA 0.172 4.483 4.320 -0.015 0.000 0.253 345 K C 0.971 177.588 176.600 0.029 0.000 0.969 345 K CA -0.419 55.892 56.287 0.041 0.000 0.908 345 K CB 1.854 34.370 32.500 0.027 0.000 1.127 345 K HN 0.589 nan 8.250 nan 0.000 0.437 346 V N 0.461 120.398 119.914 0.040 0.000 2.469 346 V HA -0.300 3.811 4.120 -0.015 0.000 0.251 346 V C 1.699 177.784 176.094 -0.016 0.000 1.064 346 V CA 2.052 64.360 62.300 0.013 0.000 1.066 346 V CB -0.529 31.296 31.823 0.003 0.000 0.667 346 V HN 0.870 nan 8.190 nan 0.000 0.461 347 N N 0.361 119.050 118.700 -0.018 0.000 2.494 347 N HA -0.158 4.572 4.740 -0.015 0.000 0.182 347 N C 1.730 177.226 175.510 -0.023 0.000 1.076 347 N CA 1.416 54.447 53.050 -0.032 0.000 0.908 347 N CB -0.325 38.139 38.487 -0.039 0.000 0.967 347 N HN 0.716 nan 8.380 nan 0.000 0.449 348 Q N -0.385 119.408 119.800 -0.012 0.000 2.167 348 Q HA -0.000 4.330 4.340 -0.015 0.000 0.202 348 Q C 1.334 177.330 176.000 -0.007 0.000 0.970 348 Q CA 1.042 56.841 55.803 -0.007 0.000 0.855 348 Q CB 0.134 28.872 28.738 0.001 0.000 0.911 348 Q HN 0.348 nan 8.270 nan 0.000 0.438 349 I N -1.998 118.565 120.570 -0.011 0.000 3.445 349 I HA 0.179 4.340 4.170 -0.015 0.000 0.288 349 I C 1.146 177.252 176.117 -0.018 0.000 1.198 349 I CA 1.356 62.648 61.300 -0.012 0.000 1.417 349 I CB 0.838 38.830 38.000 -0.012 0.000 1.205 349 I HN 0.231 nan 8.210 nan 0.000 0.448 350 G N 0.388 109.173 108.800 -0.025 0.000 2.179 350 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.220 350 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.220 350 G C 0.490 175.368 174.900 -0.037 0.000 0.990 350 G CA 0.349 45.428 45.100 -0.035 0.000 0.646 350 G HN 0.737 nan 8.290 nan 0.000 0.517 351 T N -2.432 112.105 114.554 -0.028 0.000 2.909 351 T HA 0.640 4.981 4.350 -0.015 0.000 0.299 351 T C 1.037 175.727 174.700 -0.018 0.000 1.073 351 T CA 0.049 62.135 62.100 -0.023 0.000 0.999 351 T CB 2.084 70.954 68.868 0.004 0.000 1.098 351 T HN 0.973 nan 8.240 nan 0.000 0.477 352 L N 2.260 123.469 121.223 -0.022 0.000 2.013 352 L HA -0.036 4.295 4.340 -0.015 0.000 0.212 352 L C 2.515 179.410 176.870 0.043 0.000 1.073 352 L CA 2.185 57.038 54.840 0.022 0.000 0.753 352 L CB -1.220 40.865 42.059 0.043 0.000 0.890 352 L HN 0.848 nan 8.230 nan 0.000 0.432 353 S N -0.648 115.073 115.700 0.035 0.000 2.383 353 S HA -0.171 4.290 4.470 -0.015 0.000 0.227 353 S C 1.755 176.364 174.600 0.016 0.000 1.026 353 S CA 1.430 59.648 58.200 0.030 0.000 0.981 353 S CB -0.282 62.937 63.200 0.032 0.000 0.818 353 S HN 0.576 nan 8.310 nan 0.000 0.472 354 E N 0.873 121.078 120.200 0.008 0.000 2.150 354 E HA -0.042 4.299 4.350 -0.015 0.000 0.193 354 E C 2.186 178.781 176.600 -0.008 0.000 0.985 354 E CA 0.995 57.392 56.400 -0.005 0.000 0.814 354 E CB -0.078 29.616 29.700 -0.010 0.000 0.752 354 E HN 0.304 nan 8.360 nan 0.000 0.466 355 S N 0.819 116.522 115.700 0.005 0.000 2.355 355 S HA -0.115 4.346 4.470 -0.015 0.000 0.222 355 S C 2.025 176.630 174.600 0.010 0.000 1.031 355 S CA 0.745 58.952 58.200 0.011 0.000 0.993 355 S CB -0.132 63.091 63.200 0.040 0.000 0.859 355 S HN 0.190 nan 8.310 nan 0.000 0.453 356 I N 1.351 121.937 120.570 0.027 0.000 2.163 356 I HA -0.228 3.933 4.170 -0.015 0.000 0.243 356 I C 2.526 178.642 176.117 -0.001 0.000 1.085 356 I CA 1.229 62.545 61.300 0.026 0.000 1.347 356 I CB -0.271 37.752 38.000 0.037 0.000 1.044 356 I HN 0.175 nan 8.210 nan 0.000 0.408 357 K N 1.632 122.025 120.400 -0.011 0.000 2.044 357 K HA -0.183 4.128 4.320 -0.015 0.000 0.210 357 K C 2.035 178.596 176.600 -0.065 0.000 1.049 357 K CA 1.982 58.251 56.287 -0.031 0.000 0.927 357 K CB -0.582 31.900 32.500 -0.030 0.000 0.713 357 K HN 0.300 nan 8.250 nan 0.000 0.443 358 A N 0.396 123.174 122.820 -0.071 0.000 1.908 358 A HA -0.095 4.216 4.320 -0.015 0.000 0.218 358 A C 2.384 179.871 177.584 -0.162 0.000 1.181 358 A CA 2.279 54.252 52.037 -0.106 0.000 0.627 358 A CB -1.116 17.839 19.000 -0.075 0.000 0.818 358 A HN 0.453 nan 8.150 nan 0.000 0.445 359 A N -0.854 121.870 122.820 -0.159 0.000 1.877 359 A HA -0.214 4.097 4.320 -0.015 0.000 0.216 359 A C 2.135 179.506 177.584 -0.354 0.000 1.186 359 A CA 1.703 53.545 52.037 -0.324 0.000 0.620 359 A CB -0.606 18.274 19.000 -0.199 0.000 0.822 359 A HN 0.642 nan 8.150 nan 0.000 0.443 360 Q N -0.556 119.188 119.800 -0.093 0.000 2.084 360 Q HA -0.191 4.139 4.340 -0.015 0.000 0.202 360 Q C 1.543 177.523 176.000 -0.032 0.000 0.978 360 Q CA 1.511 57.335 55.803 0.035 0.000 0.844 360 Q CB -0.216 28.547 28.738 0.042 0.000 0.898 360 Q HN 0.582 nan 8.270 nan 0.000 0.426 361 D N -0.233 120.098 120.400 -0.115 0.000 2.144 361 D HA -0.102 4.528 4.640 -0.015 0.000 0.199 361 D C 1.957 178.110 176.300 -0.246 0.000 0.984 361 D CA 1.119 55.018 54.000 -0.168 0.000 0.834 361 D CB -0.107 40.575 40.800 -0.197 0.000 0.955 361 D HN 0.060 nan 8.370 nan 0.000 0.465 362 S N 0.120 115.639 115.700 -0.301 0.000 2.355 362 S HA -0.102 4.359 4.470 -0.015 0.000 0.222 362 S C 1.778 176.323 174.600 -0.092 0.000 1.031 362 S CA 0.550 58.559 58.200 -0.318 0.000 0.993 362 S CB -0.361 62.692 63.200 -0.244 0.000 0.859 362 S HN 0.164 nan 8.310 nan 0.000 0.453 363 F N 2.123 122.083 119.950 0.017 0.000 2.161 363 F HA -0.044 4.474 4.527 -0.015 0.000 0.300 363 F C 2.595 178.398 175.800 0.005 0.000 1.089 363 F CA 0.286 58.308 58.000 0.036 0.000 1.282 363 F CB -1.255 37.755 39.000 0.017 0.000 1.010 363 F HN 0.190 nan 8.300 nan 0.000 0.485 364 A N -0.241 122.663 122.820 0.140 0.000 1.972 364 A HA 0.050 4.361 4.320 -0.015 0.000 0.219 364 A C 2.293 179.886 177.584 0.015 0.000 1.169 364 A CA 1.481 53.548 52.037 0.050 0.000 0.635 364 A CB -1.091 17.906 19.000 -0.005 0.000 0.810 364 A HN 0.262 nan 8.150 nan 0.000 0.446 365 A N -1.819 120.981 122.820 -0.033 0.000 2.238 365 A HA 0.412 4.723 4.320 -0.015 0.000 0.208 365 A C 1.759 179.432 177.584 0.148 0.000 1.177 365 A CA 1.159 53.168 52.037 -0.046 0.000 0.804 365 A CB -0.904 17.902 19.000 -0.323 0.000 0.823 365 A HN 1.855 nan 8.150 nan 0.000 0.482 366 G N -2.652 106.279 108.800 0.219 0.000 2.136 366 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.242 366 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.242 366 G C -0.139 175.099 174.900 0.563 0.000 0.989 366 G CA 0.219 45.514 45.100 0.324 0.000 0.682 366 G HN 0.356 nan 8.290 nan 0.000 0.522 367 W N 0.399 121.806 121.300 0.178 0.000 2.215 367 W HA 0.635 5.289 4.660 -0.011 0.000 0.342 367 W C 1.052 177.585 176.519 0.023 0.000 1.237 367 W CA 0.103 57.515 57.345 0.112 0.000 1.283 367 W CB 0.559 30.027 29.460 0.013 0.000 1.131 367 W HN 0.423 nan 8.180 nan 0.000 0.606 368 G N 0.026 108.819 108.800 -0.013 0.000 2.522 368 G HA2 0.565 4.515 3.960 -0.015 0.000 0.304 368 G HA3 0.565 4.515 3.960 -0.015 0.000 0.304 368 G C -1.667 173.257 174.900 0.039 0.000 1.210 368 G CA -0.610 44.419 45.100 -0.119 0.000 0.960 368 G HN 0.269 nan 8.290 nan 0.000 0.497 369 V N 0.878 120.832 119.914 0.065 0.000 2.612 369 V HA 0.400 4.510 4.120 -0.015 0.000 0.301 369 V C -0.339 175.785 176.094 0.050 0.000 1.059 369 V CA -0.488 61.797 62.300 -0.024 0.000 0.886 369 V CB 1.759 33.434 31.823 -0.247 0.000 1.007 369 V HN 0.809 nan 8.190 nan 0.000 0.426 370 M N 5.561 125.165 119.600 0.008 0.000 2.066 370 M HA 0.546 5.016 4.480 -0.015 0.000 0.340 370 M C -0.966 175.340 176.300 0.010 0.000 1.053 370 M CA -0.437 54.853 55.300 -0.016 0.000 0.983 370 M CB 1.260 33.786 32.600 -0.123 0.000 1.520 370 M HN 0.491 nan 8.290 nan 0.000 0.428 371 V N 3.627 123.566 119.914 0.042 0.000 2.715 371 V HA 0.280 4.390 4.120 -0.015 0.000 0.299 371 V C 0.170 176.304 176.094 0.067 0.000 1.054 371 V CA 0.089 62.425 62.300 0.060 0.000 1.077 371 V CB 1.442 33.309 31.823 0.073 0.000 0.972 371 V HN 0.896 nan 8.190 nan 0.000 0.484 372 S N 2.278 118.037 115.700 0.098 0.000 2.541 372 S HA 0.503 4.964 4.470 -0.015 0.000 0.280 372 S C -0.423 174.310 174.600 0.222 0.000 1.112 372 S CA -0.854 57.444 58.200 0.163 0.000 0.925 372 S CB 0.932 64.225 63.200 0.157 0.000 1.067 372 S HN 0.997 nan 8.310 nan 0.000 0.479 373 H N 2.038 121.136 119.070 0.047 0.000 2.654 373 H HA 0.574 5.120 4.556 -0.016 0.000 0.376 373 H C 0.064 175.408 175.328 0.026 0.000 1.503 373 H CA -0.836 55.235 56.048 0.038 0.000 1.464 373 H CB 0.386 30.166 29.762 0.031 0.000 1.565 373 H HN 0.273 nan 8.280 nan 0.000 0.614 374 R N -0.098 120.364 120.500 -0.064 0.000 2.758 374 R HA 0.107 4.438 4.340 -0.015 0.000 0.265 374 R C 1.246 177.318 176.300 -0.381 0.000 1.016 374 R CA -0.290 55.682 56.100 -0.213 0.000 1.040 374 R CB 1.315 31.560 30.300 -0.091 0.000 1.152 374 R HN 0.922 nan 8.270 nan 0.000 0.503 375 S N -0.782 114.697 115.700 -0.369 0.000 2.428 375 S HA -0.008 4.452 4.470 -0.015 0.000 0.230 375 S C 1.026 175.482 174.600 -0.239 0.000 1.014 375 S CA 0.540 58.470 58.200 -0.450 0.000 0.957 375 S CB -0.033 62.740 63.200 -0.711 0.000 0.784 375 S HN 0.657 nan 8.310 nan 0.000 0.499 376 G N 1.666 110.376 108.800 -0.149 0.000 2.475 376 G HA2 0.528 4.479 3.960 -0.015 0.000 0.322 376 G HA3 0.528 4.479 3.960 -0.015 0.000 0.322 376 G C -0.442 174.427 174.900 -0.051 0.000 1.044 376 G CA -0.381 44.672 45.100 -0.079 0.000 1.047 376 G HN 0.156 nan 8.290 nan 0.000 0.436 377 E N 0.367 120.555 120.200 -0.021 0.000 2.334 377 E HA 0.701 5.042 4.350 -0.015 0.000 0.256 377 E C 0.354 176.970 176.600 0.025 0.000 0.958 377 E CA -0.428 55.982 56.400 0.016 0.000 0.821 377 E CB 2.277 32.014 29.700 0.061 0.000 1.269 377 E HN 0.565 nan 8.360 nan 0.000 0.413 378 T N -2.974 111.603 114.554 0.039 0.000 2.669 378 T HA 0.217 4.558 4.350 -0.015 0.000 0.283 378 T C 0.792 175.523 174.700 0.052 0.000 1.019 378 T CA -0.577 61.548 62.100 0.041 0.000 1.039 378 T CB 0.822 69.708 68.868 0.030 0.000 1.374 378 T HN 0.409 nan 8.240 nan 0.000 0.523 379 E N 0.486 120.717 120.200 0.051 0.000 2.472 379 E HA -0.096 4.245 4.350 -0.015 0.000 0.200 379 E C 0.294 176.931 176.600 0.062 0.000 1.046 379 E CA 0.230 56.661 56.400 0.053 0.000 0.871 379 E CB -0.446 29.283 29.700 0.048 0.000 0.806 379 E HN 0.745 nan 8.360 nan 0.000 0.533 380 D N 2.114 122.556 120.400 0.069 0.000 2.488 380 D HA -0.061 4.570 4.640 -0.015 0.000 0.238 380 D C 0.272 176.639 176.300 0.111 0.000 1.138 380 D CA 1.076 55.132 54.000 0.093 0.000 0.873 380 D CB 0.962 41.815 40.800 0.088 0.000 1.183 380 D HN 0.145 nan 8.370 nan 0.000 0.458 381 T N 1.218 115.848 114.554 0.128 0.000 3.228 381 T HA 0.045 4.386 4.350 -0.015 0.000 0.278 381 T C 1.494 176.268 174.700 0.123 0.000 1.014 381 T CA -0.620 61.543 62.100 0.105 0.000 0.904 381 T CB -0.487 68.419 68.868 0.064 0.000 1.110 381 T HN 0.382 nan 8.240 nan 0.000 0.541 382 F N 3.246 123.224 119.950 0.048 0.000 2.087 382 F HA -0.124 4.394 4.527 -0.016 0.000 0.299 382 F C 1.876 177.707 175.800 0.052 0.000 1.100 382 F CA 2.056 60.088 58.000 0.053 0.000 1.226 382 F CB -0.241 38.788 39.000 0.049 0.000 0.983 382 F HN 0.381 nan 8.300 nan 0.000 0.479 383 I N -1.363 119.324 120.570 0.196 0.000 2.567 383 I HA -0.094 4.067 4.170 -0.015 0.000 0.257 383 I C 2.277 178.385 176.117 -0.016 0.000 1.184 383 I CA 1.270 62.634 61.300 0.106 0.000 1.451 383 I CB -1.228 36.865 38.000 0.154 0.000 1.089 383 I HN 0.123 nan 8.210 nan 0.000 0.441 384 A N 1.939 124.737 122.820 -0.038 0.000 1.877 384 A HA -0.241 4.069 4.320 -0.015 0.000 0.216 384 A C 1.807 179.317 177.584 -0.123 0.000 1.186 384 A CA 2.399 54.385 52.037 -0.086 0.000 0.620 384 A CB -0.967 17.985 19.000 -0.081 0.000 0.822 384 A HN 0.534 nan 8.150 nan 0.000 0.443 385 D N -0.837 119.471 120.400 -0.154 0.000 2.144 385 D HA -0.072 4.559 4.640 -0.015 0.000 0.200 385 D C 1.783 177.981 176.300 -0.170 0.000 0.978 385 D CA 0.936 54.856 54.000 -0.133 0.000 0.833 385 D CB -0.113 40.590 40.800 -0.162 0.000 0.961 385 D HN 0.320 nan 8.370 nan 0.000 0.470 386 L N 0.427 121.468 121.223 -0.303 0.000 1.994 386 L HA -0.109 4.222 4.340 -0.015 0.000 0.208 386 L C 2.148 179.009 176.870 -0.015 0.000 1.071 386 L CA 1.389 56.127 54.840 -0.169 0.000 0.745 386 L CB -0.671 41.338 42.059 -0.083 0.000 0.892 386 L HN 0.027 nan 8.230 nan 0.000 0.431 387 V N -1.242 118.669 119.914 -0.005 0.000 2.626 387 V HA -0.194 3.917 4.120 -0.015 0.000 0.252 387 V C 2.315 178.432 176.094 0.038 0.000 1.067 387 V CA 1.706 64.028 62.300 0.038 0.000 1.081 387 V CB 0.031 31.873 31.823 0.032 0.000 0.686 387 V HN 0.348 nan 8.190 nan 0.000 0.468 388 V N 0.690 120.602 119.914 -0.002 0.000 2.323 388 V HA -0.052 4.059 4.120 -0.015 0.000 0.244 388 V C 2.758 178.941 176.094 0.149 0.000 1.041 388 V CA 1.934 64.249 62.300 0.025 0.000 1.025 388 V CB -1.501 30.242 31.823 -0.134 0.000 0.656 388 V HN 0.593 nan 8.190 nan 0.000 0.451 389 G N 0.086 108.977 108.800 0.151 0.000 2.440 389 G HA2 -0.216 3.734 3.960 -0.015 0.000 0.218 389 G HA3 -0.216 3.734 3.960 -0.015 0.000 0.218 389 G C 1.486 176.458 174.900 0.119 0.000 1.154 389 G CA 0.860 46.065 45.100 0.175 0.000 0.767 389 G HN 0.495 nan 8.290 nan 0.000 0.552 390 L N -0.937 120.354 121.223 0.114 0.000 2.599 390 L HA 0.245 4.575 4.340 -0.015 0.000 0.230 390 L C 1.661 178.615 176.870 0.140 0.000 1.141 390 L CA 0.147 55.082 54.840 0.158 0.000 0.877 390 L CB 0.022 42.211 42.059 0.217 0.000 1.009 390 L HN 0.261 nan 8.230 nan 0.000 0.447 391 R N 0.385 120.938 120.500 0.088 0.000 3.651 391 R HA -0.215 4.116 4.340 -0.015 0.000 0.292 391 R C 1.390 177.704 176.300 0.024 0.000 1.161 391 R CA 0.728 56.841 56.100 0.022 0.000 0.787 391 R CB -1.561 28.694 30.300 -0.075 0.000 1.249 391 R HN 0.509 nan 8.270 nan 0.000 0.476 392 T N -4.446 110.191 114.554 0.139 0.000 3.014 392 T HA 0.171 4.512 4.350 -0.015 0.000 0.263 392 T C 1.526 176.315 174.700 0.147 0.000 1.078 392 T CA 1.316 63.558 62.100 0.237 0.000 1.135 392 T CB 0.461 69.516 68.868 0.311 0.000 0.895 392 T HN 0.906 nan 8.240 nan 0.000 0.480 393 G N 1.286 110.149 108.800 0.106 0.000 2.176 393 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.253 393 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.253 393 G C -0.150 174.854 174.900 0.174 0.000 0.979 393 G CA 0.173 45.333 45.100 0.101 0.000 0.641 393 G HN 1.061 nan 8.290 nan 0.000 0.530 394 Q N -1.080 118.829 119.800 0.181 0.000 2.378 394 Q HA 0.746 5.077 4.340 -0.015 0.000 0.262 394 Q C -1.133 174.948 176.000 0.136 0.000 0.978 394 Q CA -1.002 54.932 55.803 0.218 0.000 0.918 394 Q CB 2.051 30.925 28.738 0.226 0.000 1.415 394 Q HN 0.698 nan 8.270 nan 0.000 0.409 395 I N 1.684 122.355 120.570 0.169 0.000 2.769 395 I HA 0.573 4.734 4.170 -0.015 0.000 0.298 395 I C -1.800 174.385 176.117 0.113 0.000 1.128 395 I CA -0.862 60.500 61.300 0.103 0.000 1.031 395 I CB 2.297 40.348 38.000 0.086 0.000 1.235 395 I HN 0.780 nan 8.210 nan 0.000 0.423 396 K N 3.873 124.291 120.400 0.029 0.000 2.376 396 K HA 0.492 4.803 4.320 -0.015 0.000 0.257 396 K C -0.875 175.538 176.600 -0.311 0.000 0.939 396 K CA -0.580 55.689 56.287 -0.029 0.000 0.809 396 K CB 1.987 34.513 32.500 0.043 0.000 1.121 396 K HN 0.507 nan 8.250 nan 0.000 0.425 397 T N 1.671 115.928 114.554 -0.496 0.000 3.641 397 T HA 0.360 4.701 4.350 -0.015 0.000 0.313 397 T C -0.122 174.230 174.700 -0.580 0.000 0.952 397 T CA 0.379 62.022 62.100 -0.762 0.000 1.004 397 T CB -0.271 68.460 68.868 -0.227 0.000 1.209 397 T HN 1.187 nan 8.240 nan 0.000 0.493 398 G N 1.091 109.605 108.800 -0.476 0.000 2.555 398 G HA2 0.393 4.344 3.960 -0.015 0.000 0.686 398 G HA3 0.393 4.344 3.960 -0.015 0.000 0.686 398 G C -0.053 174.804 174.900 -0.072 0.000 1.275 398 G CA -0.408 44.651 45.100 -0.070 0.000 0.871 398 G HN 0.840 nan 8.290 nan 0.000 0.603 399 A N 0.728 123.509 122.820 -0.066 0.000 2.475 399 A HA 0.601 4.911 4.320 -0.015 0.000 0.239 399 A C -0.911 176.493 177.584 -0.301 0.000 1.087 399 A CA 0.229 52.132 52.037 -0.223 0.000 0.779 399 A CB -0.016 18.814 19.000 -0.284 0.000 1.036 399 A HN 0.891 nan 8.150 nan 0.000 0.506 400 P HA 0.367 nan 4.420 nan 0.000 0.220 400 P C -0.671 176.383 177.300 -0.410 0.000 1.778 400 P CA 0.744 63.627 63.100 -0.363 0.000 0.912 400 P CB -0.383 31.110 31.700 -0.345 0.000 1.861 401 A N 0.957 123.579 122.820 -0.330 0.000 2.547 401 A HA 0.751 5.062 4.320 -0.015 0.000 0.297 401 A C -0.709 176.841 177.584 -0.057 0.000 1.056 401 A CA -0.735 51.209 52.037 -0.155 0.000 0.688 401 A CB 1.323 20.256 19.000 -0.112 0.000 1.282 401 A HN 0.164 nan 8.150 nan 0.000 0.400 402 R N 0.764 121.265 120.500 0.001 0.000 1.055 402 R HA -0.102 4.229 4.340 -0.015 0.000 0.428 402 R C 0.330 176.640 176.300 0.016 0.000 1.347 402 R CA 0.529 56.641 56.100 0.020 0.000 1.016 402 R CB -1.367 28.948 30.300 0.026 0.000 3.135 402 R HN 0.818 nan 8.270 nan 0.000 0.511 403 S N 1.667 117.382 115.700 0.026 0.000 2.561 403 S HA -0.109 4.352 4.470 -0.015 0.000 0.225 403 S C 1.612 176.232 174.600 0.033 0.000 0.977 403 S CA 0.939 59.155 58.200 0.027 0.000 0.926 403 S CB -0.008 63.210 63.200 0.030 0.000 0.769 403 S HN 0.704 nan 8.310 nan 0.000 0.533 404 E N 1.739 121.962 120.200 0.039 0.000 2.338 404 E HA -0.136 4.205 4.350 -0.015 0.000 0.197 404 E C 1.390 178.023 176.600 0.056 0.000 1.007 404 E CA 0.682 57.112 56.400 0.050 0.000 0.849 404 E CB -0.056 29.676 29.700 0.053 0.000 0.774 404 E HN 0.319 nan 8.360 nan 0.000 0.506 405 R N 0.402 120.926 120.500 0.039 0.000 2.062 405 R HA 0.166 4.497 4.340 -0.015 0.000 0.218 405 R C 2.501 178.804 176.300 0.005 0.000 1.161 405 R CA 0.261 56.371 56.100 0.017 0.000 0.994 405 R CB -0.933 29.363 30.300 -0.007 0.000 0.888 405 R HN 0.181 nan 8.270 nan 0.000 0.442 406 L N 1.481 122.705 121.223 0.002 0.000 2.187 406 L HA -0.021 4.310 4.340 -0.015 0.000 0.213 406 L C 2.371 179.259 176.870 0.029 0.000 1.100 406 L CA 1.630 56.477 54.840 0.012 0.000 0.765 406 L CB -1.631 40.434 42.059 0.010 0.000 0.904 406 L HN 0.143 nan 8.230 nan 0.000 0.437 407 A N -0.038 122.801 122.820 0.032 0.000 1.940 407 A HA -0.235 4.076 4.320 -0.015 0.000 0.219 407 A C 2.384 179.988 177.584 0.034 0.000 1.176 407 A CA 1.734 53.792 52.037 0.036 0.000 0.631 407 A CB -0.277 18.749 19.000 0.043 0.000 0.814 407 A HN 0.248 nan 8.150 nan 0.000 0.446 408 K N -0.251 120.169 120.400 0.033 0.000 2.076 408 K HA 0.151 4.462 4.320 -0.015 0.000 0.204 408 K C 1.730 178.341 176.600 0.018 0.000 1.051 408 K CA 0.914 57.214 56.287 0.021 0.000 0.949 408 K CB -0.463 32.048 32.500 0.019 0.000 0.726 408 K HN 0.480 nan 8.250 nan 0.000 0.443 409 L N 0.972 122.231 121.223 0.060 0.000 2.083 409 L HA -0.197 4.134 4.340 -0.015 0.000 0.209 409 L C 1.705 178.671 176.870 0.159 0.000 1.083 409 L CA 1.011 55.947 54.840 0.160 0.000 0.752 409 L CB -0.498 41.656 42.059 0.158 0.000 0.899 409 L HN 0.204 nan 8.230 nan 0.000 0.433 410 N N -0.196 118.555 118.700 0.086 0.000 2.142 410 N HA -0.212 4.519 4.740 -0.015 0.000 0.186 410 N C 1.893 177.422 175.510 0.031 0.000 1.023 410 N CA 1.047 54.138 53.050 0.068 0.000 0.852 410 N CB -0.235 38.279 38.487 0.046 0.000 0.998 410 N HN 0.301 nan 8.380 nan 0.000 0.424 411 Q N 0.951 120.753 119.800 0.002 0.000 2.124 411 Q HA 0.028 4.358 4.340 -0.015 0.000 0.202 411 Q C 1.953 177.885 176.000 -0.113 0.000 0.977 411 Q CA 1.104 56.887 55.803 -0.033 0.000 0.850 411 Q CB -0.322 28.403 28.738 -0.021 0.000 0.901 411 Q HN 0.367 nan 8.270 nan 0.000 0.429 412 L N -0.406 120.700 121.223 -0.195 0.000 2.083 412 L HA -0.186 4.144 4.340 -0.015 0.000 0.209 412 L C 2.300 178.951 176.870 -0.364 0.000 1.083 412 L CA 0.908 55.459 54.840 -0.481 0.000 0.752 412 L CB -0.449 41.015 42.059 -0.991 0.000 0.899 412 L HN 0.308 nan 8.230 nan 0.000 0.433 413 L N -0.651 120.546 121.223 -0.043 0.000 2.012 413 L HA -0.245 4.086 4.340 -0.015 0.000 0.210 413 L C 2.872 179.739 176.870 -0.006 0.000 1.073 413 L CA 1.439 56.337 54.840 0.095 0.000 0.748 413 L CB -0.489 41.652 42.059 0.137 0.000 0.891 413 L HN 0.226 nan 8.230 nan 0.000 0.431 414 R N -0.053 120.428 120.500 -0.032 0.000 2.081 414 R HA -0.125 4.206 4.340 -0.015 0.000 0.235 414 R C 2.278 178.533 176.300 -0.075 0.000 1.131 414 R CA 1.360 57.441 56.100 -0.032 0.000 0.960 414 R CB -0.443 29.851 30.300 -0.011 0.000 0.856 414 R HN 0.327 nan 8.270 nan 0.000 0.436 415 I N 0.806 121.281 120.570 -0.158 0.000 2.226 415 I HA -0.282 3.879 4.170 -0.015 0.000 0.245 415 I C 2.653 178.594 176.117 -0.293 0.000 1.100 415 I CA 1.398 62.512 61.300 -0.309 0.000 1.374 415 I CB -0.320 37.367 38.000 -0.521 0.000 1.057 415 I HN 0.287 nan 8.210 nan 0.000 0.413 416 E N 1.160 121.233 120.200 -0.212 0.000 2.077 416 E HA -0.256 4.084 4.350 -0.015 0.000 0.193 416 E C 2.029 178.588 176.600 -0.069 0.000 0.989 416 E CA 1.327 57.654 56.400 -0.122 0.000 0.800 416 E CB 0.047 29.735 29.700 -0.021 0.000 0.746 416 E HN 0.480 nan 8.360 nan 0.000 0.452 417 E N 0.303 120.475 120.200 -0.047 0.000 2.077 417 E HA -0.205 4.135 4.350 -0.015 0.000 0.193 417 E C 2.120 178.706 176.600 -0.024 0.000 0.989 417 E CA 1.153 57.540 56.400 -0.021 0.000 0.800 417 E CB -0.012 29.684 29.700 -0.007 0.000 0.746 417 E HN 0.344 nan 8.360 nan 0.000 0.452 418 E N 0.376 120.554 120.200 -0.037 0.000 2.077 418 E HA -0.167 4.173 4.350 -0.015 0.000 0.193 418 E C 2.174 178.763 176.600 -0.019 0.000 0.989 418 E CA 0.698 57.093 56.400 -0.009 0.000 0.800 418 E CB 0.035 29.753 29.700 0.029 0.000 0.746 418 E HN 0.239 nan 8.360 nan 0.000 0.452 419 L N -0.314 120.859 121.223 -0.082 0.000 2.131 419 L HA -0.030 4.300 4.340 -0.015 0.000 0.206 419 L C 1.758 178.619 176.870 -0.014 0.000 1.087 419 L CA 0.607 55.398 54.840 -0.083 0.000 0.767 419 L CB -0.750 41.188 42.059 -0.202 0.000 0.917 419 L HN 0.290 nan 8.230 nan 0.000 0.441 420 G N 0.598 109.391 108.800 -0.012 0.000 2.660 420 G HA2 -0.414 3.537 3.960 -0.015 0.000 0.321 420 G HA3 -0.414 3.537 3.960 -0.015 0.000 0.321 420 G C 0.543 175.460 174.900 0.028 0.000 1.246 420 G CA 0.616 45.722 45.100 0.011 0.000 1.000 420 G HN 0.314 nan 8.290 nan 0.000 0.550 421 D N 1.192 121.614 120.400 0.037 0.000 2.363 421 D HA 0.018 4.648 4.640 -0.015 0.000 0.220 421 D C 1.819 178.157 176.300 0.064 0.000 0.994 421 D CA 0.580 54.608 54.000 0.046 0.000 0.890 421 D CB -0.135 40.689 40.800 0.039 0.000 0.906 421 D HN 0.277 nan 8.370 nan 0.000 0.530 422 N N 0.161 118.908 118.700 0.078 0.000 2.313 422 N HA 0.130 4.861 4.740 -0.015 0.000 0.207 422 N C -0.907 174.705 175.510 0.170 0.000 1.141 422 N CA -0.118 53.009 53.050 0.127 0.000 0.830 422 N CB 0.287 38.876 38.487 0.169 0.000 1.008 422 N HN -0.038 nan 8.380 nan 0.000 0.481 423 A N -0.491 122.395 122.820 0.110 0.000 2.435 423 A HA 0.676 4.987 4.320 -0.015 0.000 0.304 423 A C -0.832 176.817 177.584 0.108 0.000 1.064 423 A CA -0.685 51.424 52.037 0.119 0.000 0.727 423 A CB 1.320 20.351 19.000 0.052 0.000 1.284 423 A HN 0.097 nan 8.150 nan 0.000 0.415 424 V N -0.808 119.179 119.914 0.122 0.000 2.769 424 V HA 0.844 4.955 4.120 -0.015 0.000 0.312 424 V C -0.554 175.659 176.094 0.199 0.000 1.061 424 V CA -0.896 61.488 62.300 0.141 0.000 0.931 424 V CB 1.458 33.344 31.823 0.104 0.000 1.010 424 V HN 1.029 nan 8.190 nan 0.000 0.433 425 F N 3.748 123.742 119.950 0.073 0.000 2.410 425 F HA 0.709 5.227 4.527 -0.015 0.000 0.348 425 F C 1.261 177.123 175.800 0.103 0.000 1.106 425 F CA 0.067 58.125 58.000 0.097 0.000 1.163 425 F CB 1.707 40.766 39.000 0.098 0.000 1.129 425 F HN 0.844 nan 8.300 nan 0.000 0.516 426 A N 5.060 127.556 122.820 -0.541 0.000 2.015 426 A HA 0.218 4.529 4.320 -0.015 0.000 0.219 426 A C 1.959 179.333 177.584 -0.350 0.000 1.163 426 A CA 1.190 53.022 52.037 -0.340 0.000 0.646 426 A CB -1.610 17.282 19.000 -0.181 0.000 0.806 426 A HN 1.539 nan 8.150 nan 0.000 0.448 427 G N -0.277 108.032 108.800 -0.818 0.000 2.661 427 G HA2 -0.431 3.520 3.960 -0.015 0.000 0.327 427 G HA3 -0.431 3.520 3.960 -0.015 0.000 0.327 427 G C 0.572 175.510 174.900 0.063 0.000 1.320 427 G CA 1.028 46.008 45.100 -0.201 0.000 0.997 427 G HN 0.491 nan 8.290 nan 0.000 0.543 428 E N 1.485 121.765 120.200 0.134 0.000 2.472 428 E HA 0.038 4.379 4.350 -0.015 0.000 0.200 428 E C 1.660 178.329 176.600 0.115 0.000 1.046 428 E CA 0.763 57.282 56.400 0.198 0.000 0.871 428 E CB -0.032 29.748 29.700 0.134 0.000 0.806 428 E HN 0.402 nan 8.360 nan 0.000 0.533 429 N N 0.497 119.228 118.700 0.052 0.000 2.327 429 N HA 0.015 4.746 4.740 -0.015 0.000 0.231 429 N C 0.604 176.079 175.510 -0.058 0.000 1.130 429 N CA -0.043 52.990 53.050 -0.029 0.000 0.845 429 N CB -0.001 38.486 38.487 -0.000 0.000 1.073 429 N HN 0.306 nan 8.380 nan 0.000 0.496 430 F N 0.450 120.414 119.950 0.023 0.000 2.161 430 F HA -0.138 4.380 4.527 -0.016 0.000 0.300 430 F C 2.331 178.172 175.800 0.068 0.000 1.089 430 F CA 1.103 59.129 58.000 0.043 0.000 1.282 430 F CB -0.713 38.363 39.000 0.127 0.000 1.010 430 F HN 0.099 nan 8.300 nan 0.000 0.485 431 H N -0.333 118.208 119.070 -0.882 0.000 2.387 431 H HA -0.074 4.473 4.556 -0.015 0.000 0.299 431 H C 0.543 175.619 175.328 -0.421 0.000 1.090 431 H CA 2.029 57.692 56.048 -0.642 0.000 1.332 431 H CB -0.383 28.879 29.762 -0.833 0.000 1.386 431 H HN 0.356 nan 8.280 nan 0.000 0.516 432 H N -0.590 118.357 119.070 -0.205 0.000 2.412 432 H HA 0.250 4.797 4.556 -0.016 0.000 0.239 432 H C 1.442 176.698 175.328 -0.121 0.000 1.388 432 H CA 0.398 56.342 56.048 -0.173 0.000 1.148 432 H CB 0.356 30.043 29.762 -0.126 0.000 1.637 432 H HN 0.545 nan 8.280 nan 0.000 0.542 433 G N 1.055 109.853 108.800 -0.004 0.000 2.448 433 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.219 433 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.219 433 G C 1.457 176.301 174.900 -0.093 0.000 1.127 433 G CA 0.804 45.893 45.100 -0.018 0.000 0.766 433 G HN 0.498 nan 8.290 nan 0.000 0.552 434 D N 0.471 120.740 120.400 -0.219 0.000 2.264 434 D HA -0.076 4.555 4.640 -0.015 0.000 0.208 434 D C 1.534 177.653 176.300 -0.302 0.000 0.966 434 D CA 0.713 54.448 54.000 -0.441 0.000 0.864 434 D CB -0.109 39.971 40.800 -1.201 0.000 0.933 434 D HN 0.148 nan 8.370 nan 0.000 0.499 435 K N 0.008 120.294 120.400 -0.190 0.000 2.358 435 K HA 0.158 4.469 4.320 -0.015 0.000 0.197 435 K C 0.491 177.038 176.600 -0.088 0.000 1.025 435 K CA -0.643 55.560 56.287 -0.139 0.000 1.104 435 K CB 0.174 32.592 32.500 -0.138 0.000 0.855 435 K HN 0.169 nan 8.250 nan 0.000 0.531 436 L N 1.810 122.991 121.223 -0.070 0.000 2.477 436 L HA 0.036 4.366 4.340 -0.015 0.000 0.272 436 L C 0.338 177.185 176.870 -0.038 0.000 1.157 436 L CA 0.624 55.441 54.840 -0.039 0.000 0.889 436 L CB -0.471 41.573 42.059 -0.024 0.000 1.158 436 L HN 0.277 nan 8.230 nan 0.000 0.473 437 L N 4.394 125.601 121.223 -0.028 0.000 3.608 437 L HA -0.279 4.052 4.340 -0.015 0.000 0.422 437 L C 0.116 176.963 176.870 -0.039 0.000 1.260 437 L CA 0.978 55.804 54.840 -0.024 0.000 0.889 437 L CB -3.005 39.049 42.059 -0.010 0.000 1.821 437 L HN 1.133 nan 8.230 nan 0.000 0.884 438 H N 0.000 119.040 119.070 -0.050 0.000 2.539 438 H HA 0.000 4.547 4.556 -0.015 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