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 2xh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALKEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD RLTVTNPKRI 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N 3.309 123.256 119.914 0.055 0.000 2.385 2 V HA 0.437 4.585 4.120 0.046 0.000 0.269 2 V C 1.412 177.561 176.094 0.091 0.000 1.043 2 V CA 0.699 63.065 62.300 0.110 0.000 0.906 2 V CB 1.007 32.960 31.823 0.216 0.000 0.995 2 V HN 0.788 nan 8.190 nan 0.000 0.467 3 S N 3.213 118.963 115.700 0.083 0.000 2.502 3 S HA 0.274 4.772 4.470 0.046 0.000 0.215 3 S C 0.462 175.104 174.600 0.069 0.000 1.009 3 S CA -0.104 58.134 58.200 0.062 0.000 0.908 3 S CB 0.362 63.589 63.200 0.044 0.000 0.801 3 S HN 0.622 nan 8.310 nan 0.000 0.505 4 K N 0.479 120.929 120.400 0.082 0.000 2.542 4 K HA 0.608 4.955 4.320 0.046 0.000 0.259 4 K C -2.228 174.422 176.600 0.084 0.000 0.932 4 K CA -0.584 55.751 56.287 0.081 0.000 0.820 4 K CB 2.560 35.093 32.500 0.056 0.000 1.345 4 K HN 0.062 nan 8.250 nan 0.000 0.432 5 V N 3.749 123.713 119.914 0.083 0.000 2.577 5 V HA 0.469 4.617 4.120 0.046 0.000 0.303 5 V C -1.519 174.647 176.094 0.120 0.000 1.042 5 V CA -0.827 61.495 62.300 0.036 0.000 0.872 5 V CB 1.498 33.273 31.823 -0.080 0.000 0.998 5 V HN 0.762 nan 8.190 nan 0.000 0.423 6 Y N 3.327 123.605 120.300 -0.038 0.000 2.470 6 Y HA 0.800 5.378 4.550 0.047 0.000 0.341 6 Y C -0.361 175.519 175.900 -0.033 0.000 1.021 6 Y CA -0.553 57.532 58.100 -0.024 0.000 1.025 6 Y CB 1.990 40.443 38.460 -0.013 0.000 1.266 6 Y HN 0.802 nan 8.280 nan 0.000 0.448 7 A N 6.486 128.852 122.820 -0.757 0.000 2.365 7 A HA 0.945 5.293 4.320 0.046 0.000 0.318 7 A C -1.219 175.970 177.584 -0.660 0.000 1.091 7 A CA -0.923 50.797 52.037 -0.528 0.000 0.763 7 A CB 1.362 20.175 19.000 -0.312 0.000 1.248 7 A HN 0.873 nan 8.150 nan 0.000 0.442 8 R N 0.260 120.569 120.500 -0.317 0.000 2.836 8 R HA 0.741 5.109 4.340 0.046 0.000 0.269 8 R C -1.158 175.052 176.300 -0.150 0.000 1.010 8 R CA -0.599 55.389 56.100 -0.186 0.000 0.930 8 R CB 1.377 31.669 30.300 -0.012 0.000 1.218 8 R HN 0.423 nan 8.270 nan 0.000 0.473 9 S N 0.937 116.553 115.700 -0.139 0.000 2.489 9 S HA 0.379 4.877 4.470 0.046 0.000 0.277 9 S C 0.284 174.783 174.600 -0.168 0.000 1.230 9 S CA -0.657 57.409 58.200 -0.224 0.000 1.053 9 S CB 1.076 64.087 63.200 -0.315 0.000 0.955 9 S HN 0.471 nan 8.310 nan 0.000 0.488 10 V N 1.438 121.226 119.914 -0.209 0.000 3.181 10 V HA 0.699 4.847 4.120 0.046 0.000 0.314 10 V C -1.523 174.395 176.094 -0.293 0.000 1.173 10 V CA -1.140 61.095 62.300 -0.108 0.000 1.052 10 V CB 0.786 32.607 31.823 -0.003 0.000 1.123 10 V HN 0.712 nan 8.190 nan 0.000 0.454 11 Y N 1.198 121.472 120.300 -0.044 0.000 2.360 11 Y HA 0.571 5.149 4.550 0.046 0.000 0.337 11 Y C 0.376 176.253 175.900 -0.038 0.000 1.039 11 Y CA -0.383 57.690 58.100 -0.046 0.000 1.109 11 Y CB 1.308 39.769 38.460 0.003 0.000 1.201 11 Y HN 0.970 nan 8.280 nan 0.000 0.458 12 D N -0.563 119.866 120.400 0.050 0.000 2.447 12 D HA 0.034 4.702 4.640 0.046 0.000 0.265 12 D C 1.064 177.404 176.300 0.067 0.000 1.250 12 D CA -0.254 53.765 54.000 0.032 0.000 1.046 12 D CB 0.472 41.257 40.800 -0.025 0.000 1.095 12 D HN 0.424 nan 8.370 nan 0.000 0.555 13 S N -1.282 114.441 115.700 0.038 0.000 2.507 13 S HA -0.092 4.406 4.470 0.046 0.000 0.235 13 S C 1.426 176.047 174.600 0.036 0.000 0.988 13 S CA 0.365 58.589 58.200 0.039 0.000 0.944 13 S CB -0.355 62.862 63.200 0.028 0.000 0.762 13 S HN 0.504 nan 8.310 nan 0.000 0.526 14 R N 0.207 120.727 120.500 0.033 0.000 2.397 14 R HA 0.289 4.656 4.340 0.046 0.000 0.241 14 R C 1.140 177.479 176.300 0.065 0.000 0.914 14 R CA 0.399 56.515 56.100 0.028 0.000 1.071 14 R CB 0.364 30.663 30.300 -0.003 0.000 1.116 14 R HN 0.537 nan 8.270 nan 0.000 0.524 15 G N 1.623 110.493 108.800 0.117 0.000 2.137 15 G HA2 -0.216 3.772 3.960 0.046 0.000 0.237 15 G HA3 -0.216 3.772 3.960 0.046 0.000 0.237 15 G C -0.513 174.563 174.900 0.294 0.000 1.002 15 G CA -0.327 44.910 45.100 0.228 0.000 0.702 15 G HN 0.234 nan 8.290 nan 0.000 0.515 16 N N 0.936 119.710 118.700 0.123 0.000 2.443 16 N HA 0.529 5.297 4.740 0.046 0.000 0.295 16 N C -2.741 172.606 175.510 -0.271 0.000 1.076 16 N CA -1.403 51.626 53.050 -0.035 0.000 0.919 16 N CB 1.941 40.393 38.487 -0.058 0.000 1.176 16 N HN 0.030 nan 8.380 nan 0.000 0.487 17 P HA 0.155 nan 4.420 nan 0.000 0.272 17 P C -0.089 176.917 177.300 -0.491 0.000 1.223 17 P CA 0.066 62.666 63.100 -0.833 0.000 0.784 17 P CB 0.782 31.717 31.700 -1.275 0.000 0.923 18 T N 0.207 114.513 114.554 -0.412 0.000 2.754 18 T HA 0.440 4.818 4.350 0.046 0.000 0.296 18 T C -1.425 173.128 174.700 -0.245 0.000 1.205 18 T CA -0.594 61.342 62.100 -0.273 0.000 1.009 18 T CB 0.762 69.523 68.868 -0.179 0.000 1.368 18 T HN -0.020 nan 8.240 nan 0.000 0.509 19 V N 2.515 122.319 119.914 -0.183 0.000 2.394 19 V HA 0.574 4.722 4.120 0.046 0.000 0.282 19 V C 0.087 176.106 176.094 -0.124 0.000 1.031 19 V CA -0.537 61.666 62.300 -0.163 0.000 0.881 19 V CB 1.168 32.903 31.823 -0.147 0.000 0.982 19 V HN 0.847 nan 8.190 nan 0.000 0.451 20 E N 3.831 123.963 120.200 -0.114 0.000 2.212 20 E HA 0.721 5.098 4.350 0.046 0.000 0.268 20 E C -1.827 174.725 176.600 -0.081 0.000 0.902 20 E CA -0.540 55.816 56.400 -0.074 0.000 0.779 20 E CB 2.257 31.934 29.700 -0.038 0.000 1.172 20 E HN 0.446 nan 8.360 nan 0.000 0.409 21 V N 3.663 123.543 119.914 -0.057 0.000 2.709 21 V HA 0.334 4.481 4.120 0.046 0.000 0.308 21 V C -0.938 175.158 176.094 0.003 0.000 1.062 21 V CA -0.725 61.542 62.300 -0.056 0.000 0.901 21 V CB 1.997 33.764 31.823 -0.093 0.000 1.003 21 V HN 0.751 nan 8.190 nan 0.000 0.425 22 E N 3.933 124.162 120.200 0.048 0.000 2.176 22 E HA 0.577 4.954 4.350 0.046 0.000 0.267 22 E C -1.589 175.057 176.600 0.077 0.000 0.893 22 E CA -0.812 55.638 56.400 0.082 0.000 0.761 22 E CB 2.528 32.295 29.700 0.113 0.000 1.133 22 E HN 0.312 nan 8.360 nan 0.000 0.409 23 L N 2.152 123.432 121.223 0.096 0.000 2.307 23 L HA 0.359 4.726 4.340 0.046 0.000 0.284 23 L C -0.164 176.818 176.870 0.187 0.000 1.023 23 L CA -0.157 54.747 54.840 0.107 0.000 0.810 23 L CB 1.999 44.105 42.059 0.079 0.000 1.231 23 L HN 0.445 nan 8.230 nan 0.000 0.423 24 T N 1.793 116.431 114.554 0.140 0.000 2.779 24 T HA 0.669 5.047 4.350 0.046 0.000 0.280 24 T C 0.109 174.904 174.700 0.158 0.000 0.987 24 T CA -0.573 61.602 62.100 0.125 0.000 0.966 24 T CB 1.215 70.115 68.868 0.052 0.000 0.933 24 T HN 0.754 nan 8.240 nan 0.000 0.442 25 T N -0.787 113.897 114.554 0.216 0.000 2.773 25 T HA 0.400 4.777 4.350 0.046 0.000 0.278 25 T C 1.323 176.102 174.700 0.132 0.000 1.011 25 T CA -0.820 61.383 62.100 0.171 0.000 1.014 25 T CB 1.340 70.321 68.868 0.189 0.000 1.293 25 T HN 0.457 nan 8.240 nan 0.000 0.554 26 E N 0.434 120.691 120.200 0.095 0.000 2.331 26 E HA -0.154 4.224 4.350 0.046 0.000 0.199 26 E C 0.862 177.513 176.600 0.085 0.000 1.008 26 E CA 1.036 57.477 56.400 0.067 0.000 0.843 26 E CB -0.173 29.553 29.700 0.043 0.000 0.761 26 E HN 0.541 nan 8.360 nan 0.000 0.507 27 K N 0.488 120.985 120.400 0.162 0.000 2.358 27 K HA 0.287 4.635 4.320 0.046 0.000 0.197 27 K C 0.838 177.529 176.600 0.153 0.000 1.025 27 K CA 0.599 57.004 56.287 0.197 0.000 1.104 27 K CB 1.382 34.045 32.500 0.272 0.000 0.855 27 K HN 0.299 nan 8.250 nan 0.000 0.531 28 G N 0.095 108.925 108.800 0.050 0.000 2.298 28 G HA2 -0.100 3.888 3.960 0.046 0.000 0.309 28 G HA3 -0.100 3.888 3.960 0.046 0.000 0.309 28 G C -1.590 173.068 174.900 -0.403 0.000 1.279 28 G CA -0.822 44.131 45.100 -0.245 0.000 1.042 28 G HN -0.130 nan 8.290 nan 0.000 0.480 29 V N 0.535 120.095 119.914 -0.590 0.000 2.459 29 V HA 0.748 4.896 4.120 0.046 0.000 0.295 29 V C -0.771 174.934 176.094 -0.649 0.000 1.029 29 V CA -0.391 61.670 62.300 -0.398 0.000 0.874 29 V CB 1.131 32.839 31.823 -0.192 0.000 0.985 29 V HN 0.596 nan 8.190 nan 0.000 0.438 30 F N 3.757 123.715 119.950 0.014 0.000 2.493 30 F HA 0.663 5.218 4.527 0.046 0.000 0.329 30 F C 0.198 176.007 175.800 0.015 0.000 1.126 30 F CA -0.588 57.423 58.000 0.018 0.000 0.937 30 F CB 1.690 40.700 39.000 0.018 0.000 1.146 30 F HN 0.315 nan 8.300 nan 0.000 0.442 31 R N 1.821 122.420 120.500 0.165 0.000 2.562 31 R HA 0.789 5.157 4.340 0.046 0.000 0.298 31 R C -1.292 175.061 176.300 0.087 0.000 0.961 31 R CA -0.322 55.834 56.100 0.092 0.000 0.881 31 R CB 1.698 32.032 30.300 0.055 0.000 1.159 31 R HN 0.749 nan 8.270 nan 0.000 0.450 32 S N 4.036 119.758 115.700 0.036 0.000 2.548 32 S HA 0.587 5.085 4.470 0.046 0.000 0.286 32 S C -0.792 173.795 174.600 -0.023 0.000 1.098 32 S CA -0.672 57.528 58.200 0.001 0.000 0.930 32 S CB 1.512 64.672 63.200 -0.067 0.000 1.070 32 S HN 0.504 nan 8.310 nan 0.000 0.480 33 I N 1.506 122.065 120.570 -0.019 0.000 2.569 33 I HA 0.495 4.693 4.170 0.046 0.000 0.296 33 I C -0.832 175.256 176.117 -0.048 0.000 1.028 33 I CA -1.181 60.099 61.300 -0.032 0.000 1.082 33 I CB 1.902 39.897 38.000 -0.008 0.000 1.264 33 I HN 0.224 nan 8.210 nan 0.000 0.429 34 V N 6.700 126.574 119.914 -0.068 0.000 2.406 34 V HA 0.304 4.452 4.120 0.046 0.000 0.272 34 V C -1.820 174.239 176.094 -0.058 0.000 1.043 34 V CA -1.280 60.976 62.300 -0.072 0.000 0.915 34 V CB 0.999 32.769 31.823 -0.089 0.000 0.988 34 V HN 0.615 nan 8.190 nan 0.000 0.466 35 P HA 0.322 nan 4.420 nan 0.000 0.282 35 P C -0.671 176.599 177.300 -0.051 0.000 1.287 35 P CA -0.505 62.575 63.100 -0.034 0.000 0.792 35 P CB 1.342 33.038 31.700 -0.007 0.000 1.163 36 S N -1.398 114.268 115.700 -0.056 0.000 2.614 36 S HA 0.609 5.107 4.470 0.046 0.000 0.275 36 S C -0.186 174.376 174.600 -0.062 0.000 1.161 36 S CA -0.630 57.532 58.200 -0.062 0.000 0.969 36 S CB 0.383 63.538 63.200 -0.075 0.000 1.059 36 S HN 0.649 nan 8.310 nan 0.000 0.482 37 G N 2.084 110.853 108.800 -0.053 0.000 2.547 37 G HA2 0.698 4.686 3.960 0.046 0.000 0.291 37 G HA3 0.698 4.686 3.960 0.046 0.000 0.291 37 G C -0.301 174.576 174.900 -0.039 0.000 1.211 37 G CA -0.279 44.791 45.100 -0.050 0.000 0.950 37 G HN 1.043 nan 8.290 nan 0.000 0.504 38 A N 0.143 122.948 122.820 -0.025 0.000 2.325 38 A HA 0.603 4.951 4.320 0.046 0.000 0.333 38 A C 0.378 177.978 177.584 0.026 0.000 1.155 38 A CA -0.682 51.356 52.037 0.001 0.000 0.814 38 A CB 0.466 19.470 19.000 0.007 0.000 1.206 38 A HN 0.907 nan 8.150 nan 0.000 0.482 39 N N 1.137 119.862 118.700 0.042 0.000 2.686 39 N HA -0.143 4.625 4.740 0.046 0.000 0.261 39 N C 0.250 175.764 175.510 0.006 0.000 1.001 39 N CA 1.435 54.507 53.050 0.036 0.000 0.764 39 N CB -1.677 36.846 38.487 0.060 0.000 0.898 39 N HN 1.061 nan 8.380 nan 0.000 0.544 40 T N -2.611 111.939 114.554 -0.006 0.000 2.932 40 T HA 0.368 4.745 4.350 0.046 0.000 0.312 40 T C 1.298 175.982 174.700 -0.025 0.000 1.071 40 T CA -0.158 61.933 62.100 -0.016 0.000 1.128 40 T CB 1.222 70.078 68.868 -0.020 0.000 0.984 40 T HN 0.389 nan 8.240 nan 0.000 0.549 41 G N 0.347 109.134 108.800 -0.022 0.000 2.484 41 G HA2 0.248 4.236 3.960 0.046 0.000 0.235 41 G HA3 0.248 4.236 3.960 0.046 0.000 0.235 41 G C 1.043 175.904 174.900 -0.065 0.000 1.282 41 G CA -0.336 44.748 45.100 -0.027 0.000 0.857 41 G HN 0.852 nan 8.290 nan 0.000 0.571 42 V N 1.635 121.461 119.914 -0.147 0.000 2.626 42 V HA -0.109 4.039 4.120 0.046 0.000 0.252 42 V C 1.919 177.829 176.094 -0.307 0.000 1.067 42 V CA 1.637 63.781 62.300 -0.259 0.000 1.081 42 V CB -0.594 31.011 31.823 -0.364 0.000 0.686 42 V HN 0.780 nan 8.190 nan 0.000 0.468 43 H N -0.095 118.963 119.070 -0.021 0.000 2.539 43 H HA 0.255 4.840 4.556 0.047 0.000 0.267 43 H C 0.788 176.105 175.328 -0.019 0.000 0.982 43 H CA -0.095 55.943 56.048 -0.016 0.000 1.146 43 H CB 0.140 29.892 29.762 -0.016 0.000 1.382 43 H HN 0.589 nan 8.280 nan 0.000 0.577 44 E N 1.141 121.373 120.200 0.054 0.000 2.415 44 E HA 0.287 4.664 4.350 0.046 0.000 0.262 44 E C 0.263 176.870 176.600 0.011 0.000 1.038 44 E CA -0.368 56.048 56.400 0.026 0.000 0.921 44 E CB 1.117 30.819 29.700 0.002 0.000 0.950 44 E HN 0.229 nan 8.360 nan 0.000 0.438 45 A N 2.694 125.517 122.820 0.006 0.000 2.520 45 A HA 0.012 4.360 4.320 0.046 0.000 0.235 45 A C -0.060 177.515 177.584 -0.014 0.000 1.065 45 A CA -0.332 51.702 52.037 -0.005 0.000 0.764 45 A CB 0.124 19.118 19.000 -0.010 0.000 1.002 45 A HN 0.518 nan 8.150 nan 0.000 0.502 46 L N 1.460 122.674 121.223 -0.016 0.000 2.534 46 L HA 0.120 4.487 4.340 0.046 0.000 0.271 46 L C 0.672 177.526 176.870 -0.027 0.000 1.178 46 L CA 0.623 55.451 54.840 -0.020 0.000 0.907 46 L CB 0.149 42.198 42.059 -0.017 0.000 1.164 46 L HN 0.748 nan 8.230 nan 0.000 0.482 47 E N 6.418 126.600 120.200 -0.031 0.000 2.044 47 E HA 0.150 4.527 4.350 0.046 0.000 0.282 47 E C -0.559 176.018 176.600 -0.039 0.000 1.031 47 E CA -0.520 55.855 56.400 -0.042 0.000 0.824 47 E CB 0.745 30.417 29.700 -0.048 0.000 1.076 47 E HN 0.752 nan 8.360 nan 0.000 0.395 48 M N 5.742 125.319 119.600 -0.038 0.000 2.146 48 M HA 0.215 4.723 4.480 0.046 0.000 0.352 48 M C -0.758 175.513 176.300 -0.048 0.000 1.343 48 M CA -0.105 55.181 55.300 -0.023 0.000 1.115 48 M CB 0.274 32.872 32.600 -0.003 0.000 1.657 48 M HN 0.357 nan 8.290 nan 0.000 0.471 49 R N 3.210 123.684 120.500 -0.043 0.000 2.832 49 R HA 0.306 4.674 4.340 0.046 0.000 0.271 49 R C -0.161 176.087 176.300 -0.087 0.000 0.996 49 R CA -0.748 55.301 56.100 -0.084 0.000 0.977 49 R CB 1.195 31.454 30.300 -0.069 0.000 1.168 49 R HN 0.691 nan 8.270 nan 0.000 0.482 50 D N 0.265 120.554 120.400 -0.185 0.000 2.162 50 D HA 0.031 4.698 4.640 0.046 0.000 0.203 50 D C 0.998 177.246 176.300 -0.087 0.000 0.967 50 D CA 1.432 55.229 54.000 -0.337 0.000 0.840 50 D CB 0.068 40.589 40.800 -0.464 0.000 0.972 50 D HN 0.905 nan 8.370 nan 0.000 0.482 51 G N 1.481 110.263 108.800 -0.031 0.000 2.176 51 G HA2 -0.252 3.736 3.960 0.046 0.000 0.252 51 G HA3 -0.252 3.736 3.960 0.046 0.000 0.252 51 G C -0.194 174.725 174.900 0.032 0.000 1.024 51 G CA 0.282 45.392 45.100 0.017 0.000 0.755 51 G HN 0.329 nan 8.290 nan 0.000 0.507 52 D N 0.195 120.615 120.400 0.032 0.000 2.380 52 D HA 0.367 5.035 4.640 0.046 0.000 0.230 52 D C 1.573 177.901 176.300 0.047 0.000 1.154 52 D CA -0.641 53.385 54.000 0.044 0.000 0.859 52 D CB 0.596 41.425 40.800 0.048 0.000 1.045 52 D HN 0.042 nan 8.370 nan 0.000 0.495 53 K N 1.468 121.888 120.400 0.034 0.000 2.362 53 K HA -0.076 4.272 4.320 0.046 0.000 0.200 53 K C 1.538 178.147 176.600 0.015 0.000 1.046 53 K CA 0.461 56.766 56.287 0.030 0.000 0.952 53 K CB -0.225 32.289 32.500 0.024 0.000 0.753 53 K HN 0.434 nan 8.250 nan 0.000 0.466 54 S N 0.157 115.858 115.700 0.001 0.000 2.593 54 S HA 0.093 4.591 4.470 0.046 0.000 0.217 54 S C 0.271 174.825 174.600 -0.076 0.000 0.966 54 S CA -0.159 58.023 58.200 -0.030 0.000 0.914 54 S CB 0.024 63.206 63.200 -0.029 0.000 0.776 54 S HN 0.054 nan 8.310 nan 0.000 0.523 55 K N 0.786 121.154 120.400 -0.052 0.000 2.601 55 K HA 0.191 4.539 4.320 0.046 0.000 0.249 55 K C -0.956 175.694 176.600 0.082 0.000 0.966 55 K CA -0.686 55.502 56.287 -0.166 0.000 0.827 55 K CB 0.932 33.321 32.500 -0.186 0.000 1.178 55 K HN 0.202 nan 8.250 nan 0.000 0.437 56 W N 1.693 122.997 121.300 0.007 0.000 4.973 56 W HA -0.358 4.330 4.660 0.047 0.000 0.350 56 W C 0.718 177.236 176.519 -0.001 0.000 1.280 56 W CA 1.325 58.677 57.345 0.011 0.000 0.854 56 W CB -2.585 26.866 29.460 -0.015 0.000 2.367 56 W HN 0.925 nan 8.180 nan 0.000 1.511 57 M N -1.607 118.084 119.600 0.151 0.000 2.249 57 M HA 0.076 4.584 4.480 0.046 0.000 0.198 57 M C 1.544 177.902 176.300 0.096 0.000 0.394 57 M CA 3.225 58.583 55.300 0.097 0.000 0.427 57 M CB -2.342 30.307 32.600 0.081 0.000 1.307 57 M HN 1.880 nan 8.290 nan 0.000 0.924 58 G N -1.054 107.812 108.800 0.111 0.000 2.184 58 G HA2 -0.233 3.755 3.960 0.046 0.000 0.264 58 G HA3 -0.233 3.755 3.960 0.046 0.000 0.264 58 G C 0.537 175.470 174.900 0.056 0.000 0.975 58 G CA 0.729 45.874 45.100 0.076 0.000 0.642 58 G HN 1.437 nan 8.290 nan 0.000 0.536 59 K N 0.818 121.270 120.400 0.086 0.000 2.446 59 K HA 0.328 4.675 4.320 0.046 0.000 0.203 59 K C 1.533 178.046 176.600 -0.145 0.000 1.027 59 K CA 0.164 56.441 56.287 -0.016 0.000 1.166 59 K CB 0.586 33.075 32.500 -0.017 0.000 0.869 59 K HN 0.396 nan 8.250 nan 0.000 0.504 60 G N 0.845 109.604 108.800 -0.069 0.000 2.544 60 G HA2 0.144 4.131 3.960 0.046 0.000 0.242 60 G HA3 0.144 4.131 3.960 0.046 0.000 0.242 60 G C 0.636 175.317 174.900 -0.365 0.000 1.247 60 G CA -0.389 44.526 45.100 -0.309 0.000 0.840 60 G HN 0.121 nan 8.290 nan 0.000 0.578 61 V N 0.317 119.947 119.914 -0.474 0.000 2.988 61 V HA 0.290 4.437 4.120 0.046 0.000 0.356 61 V C 1.654 177.604 176.094 -0.239 0.000 1.380 61 V CA -0.119 61.989 62.300 -0.320 0.000 1.184 61 V CB -0.543 31.091 31.823 -0.315 0.000 1.204 61 V HN 0.618 nan 8.190 nan 0.000 0.530 62 L N -0.390 120.701 121.223 -0.221 0.000 2.131 62 L HA -0.089 4.279 4.340 0.046 0.000 0.210 62 L C 2.650 179.538 176.870 0.030 0.000 1.092 62 L CA 2.269 57.060 54.840 -0.083 0.000 0.759 62 L CB -0.907 41.158 42.059 0.009 0.000 0.903 62 L HN 0.499 nan 8.230 nan 0.000 0.435 63 H N -0.335 118.708 119.070 -0.045 0.000 2.326 63 H HA -0.079 4.505 4.556 0.046 0.000 0.301 63 H C 2.420 177.713 175.328 -0.057 0.000 1.081 63 H CA 0.676 56.701 56.048 -0.039 0.000 1.334 63 H CB 0.069 29.814 29.762 -0.028 0.000 1.385 63 H HN 0.385 nan 8.280 nan 0.000 0.504 64 A N 0.874 123.720 122.820 0.044 0.000 1.908 64 A HA -0.152 4.196 4.320 0.046 0.000 0.218 64 A C 2.620 180.170 177.584 -0.057 0.000 1.181 64 A CA 1.584 53.605 52.037 -0.025 0.000 0.627 64 A CB -0.887 18.072 19.000 -0.068 0.000 0.818 64 A HN 0.204 nan 8.150 nan 0.000 0.445 65 V N 0.196 120.060 119.914 -0.083 0.000 2.287 65 V HA -0.301 3.846 4.120 0.046 0.000 0.248 65 V C 2.566 178.605 176.094 -0.091 0.000 1.053 65 V CA 2.546 64.774 62.300 -0.119 0.000 1.027 65 V CB -0.687 31.050 31.823 -0.144 0.000 0.646 65 V HN 0.728 nan 8.190 nan 0.000 0.447 66 K N 0.341 120.720 120.400 -0.035 0.000 2.063 66 K HA -0.218 4.130 4.320 0.046 0.000 0.208 66 K C 2.009 178.598 176.600 -0.019 0.000 1.048 66 K CA 1.885 58.164 56.287 -0.013 0.000 0.928 66 K CB -0.252 32.264 32.500 0.026 0.000 0.713 66 K HN 0.419 nan 8.250 nan 0.000 0.442 67 N N 0.290 118.980 118.700 -0.016 0.000 2.094 67 N HA -0.163 4.605 4.740 0.046 0.000 0.191 67 N C 1.729 177.225 175.510 -0.022 0.000 1.023 67 N CA 1.555 54.594 53.050 -0.018 0.000 0.857 67 N CB -0.407 38.069 38.487 -0.018 0.000 1.013 67 N HN 0.045 nan 8.380 nan 0.000 0.426 68 V N 1.749 121.634 119.914 -0.049 0.000 2.307 68 V HA -0.171 3.976 4.120 0.046 0.000 0.245 68 V C 1.882 177.952 176.094 -0.040 0.000 1.045 68 V CA 1.468 63.734 62.300 -0.058 0.000 1.024 68 V CB -0.447 31.311 31.823 -0.109 0.000 0.651 68 V HN 0.317 nan 8.190 nan 0.000 0.449 69 N N 0.173 118.837 118.700 -0.059 0.000 2.216 69 N HA -0.106 4.662 4.740 0.046 0.000 0.183 69 N C 1.441 176.964 175.510 0.022 0.000 1.017 69 N CA 1.446 54.480 53.050 -0.026 0.000 0.861 69 N CB -0.253 38.198 38.487 -0.060 0.000 0.986 69 N HN 0.469 nan 8.380 nan 0.000 0.428 70 D N -0.611 119.797 120.400 0.015 0.000 2.327 70 D HA 0.082 4.750 4.640 0.046 0.000 0.205 70 D C 1.732 178.052 176.300 0.034 0.000 0.989 70 D CA 0.312 54.328 54.000 0.027 0.000 0.873 70 D CB 0.631 41.441 40.800 0.017 0.000 0.955 70 D HN 0.035 nan 8.370 nan 0.000 0.515 71 V N -0.046 119.888 119.914 0.034 0.000 2.950 71 V HA 0.118 4.266 4.120 0.046 0.000 0.231 71 V C 2.245 178.389 176.094 0.084 0.000 1.205 71 V CA 0.020 62.346 62.300 0.044 0.000 1.239 71 V CB 0.131 31.965 31.823 0.018 0.000 1.050 71 V HN -0.008 nan 8.190 nan 0.000 0.498 72 I N 1.156 121.777 120.570 0.084 0.000 2.163 72 I HA -0.160 4.038 4.170 0.046 0.000 0.240 72 I C 2.763 179.010 176.117 0.217 0.000 1.081 72 I CA 1.610 63.007 61.300 0.161 0.000 1.353 72 I CB -0.546 37.512 38.000 0.096 0.000 1.054 72 I HN 0.312 nan 8.210 nan 0.000 0.407 73 A N 1.819 124.713 122.820 0.122 0.000 1.851 73 A HA -0.147 4.201 4.320 0.046 0.000 0.216 73 A C 0.168 177.850 177.584 0.164 0.000 1.195 73 A CA 2.061 54.172 52.037 0.124 0.000 0.622 73 A CB -2.180 16.867 19.000 0.078 0.000 0.831 73 A HN 0.282 nan 8.150 nan 0.000 0.444 74 P HA -0.179 nan 4.420 nan 0.000 0.216 74 P C 1.616 179.002 177.300 0.143 0.000 1.153 74 P CA 2.195 65.365 63.100 0.117 0.000 0.858 74 P CB -0.249 31.504 31.700 0.089 0.000 0.789 75 A N -0.876 122.068 122.820 0.207 0.000 1.898 75 A HA -0.160 4.188 4.320 0.046 0.000 0.216 75 A C 2.191 179.928 177.584 0.255 0.000 1.181 75 A CA 1.202 53.413 52.037 0.291 0.000 0.620 75 A CB -1.780 17.461 19.000 0.401 0.000 0.819 75 A HN 0.109 nan 8.150 nan 0.000 0.442 76 F N 0.603 120.611 119.950 0.096 0.000 2.134 76 F HA -0.165 4.390 4.527 0.046 0.000 0.299 76 F C 2.287 177.929 175.800 -0.263 0.000 1.097 76 F CA 1.959 59.779 58.000 -0.300 0.000 1.264 76 F CB -0.126 38.839 39.000 -0.059 0.000 1.001 76 F HN 0.042 nan 8.300 nan 0.000 0.479 77 V N 0.302 120.298 119.914 0.136 0.000 2.307 77 V HA -0.309 3.838 4.120 0.046 0.000 0.245 77 V C 2.176 178.235 176.094 -0.059 0.000 1.045 77 V CA 2.234 64.570 62.300 0.060 0.000 1.024 77 V CB -0.675 31.207 31.823 0.098 0.000 0.651 77 V HN 0.238 nan 8.190 nan 0.000 0.449 78 K N 0.494 120.871 120.400 -0.039 0.000 2.362 78 K HA -0.007 4.341 4.320 0.046 0.000 0.200 78 K C 2.028 178.561 176.600 -0.111 0.000 1.046 78 K CA 1.134 57.393 56.287 -0.046 0.000 0.952 78 K CB -0.316 32.188 32.500 0.006 0.000 0.753 78 K HN 0.483 nan 8.250 nan 0.000 0.466 79 A N 1.494 124.166 122.820 -0.248 0.000 2.167 79 A HA -0.090 4.257 4.320 0.046 0.000 0.214 79 A C -0.024 177.364 177.584 -0.327 0.000 1.151 79 A CA 0.498 52.327 52.037 -0.347 0.000 0.735 79 A CB -0.640 17.897 19.000 -0.772 0.000 0.802 79 A HN 0.576 nan 8.150 nan 0.000 0.467 80 N N -0.926 117.602 118.700 -0.287 0.000 2.725 80 N HA -0.163 4.605 4.740 0.046 0.000 0.251 80 N C -0.743 174.618 175.510 -0.248 0.000 1.031 80 N CA 0.315 53.241 53.050 -0.207 0.000 0.720 80 N CB -1.386 37.026 38.487 -0.125 0.000 0.930 80 N HN 0.564 nan 8.380 nan 0.000 0.543 81 I N 0.495 120.827 120.570 -0.397 0.000 2.575 81 I HA 0.018 4.215 4.170 0.046 0.000 0.285 81 I C 0.854 176.854 176.117 -0.195 0.000 1.085 81 I CA -0.101 60.971 61.300 -0.379 0.000 1.403 81 I CB 0.470 38.047 38.000 -0.705 0.000 1.409 81 I HN 0.093 nan 8.210 nan 0.000 0.557 82 D N 5.365 125.690 120.400 -0.124 0.000 2.352 82 D HA 0.090 4.758 4.640 0.046 0.000 0.245 82 D C 0.982 177.263 176.300 -0.032 0.000 1.224 82 D CA -0.432 53.530 54.000 -0.064 0.000 0.879 82 D CB 1.274 42.047 40.800 -0.045 0.000 1.057 82 D HN 0.346 nan 8.370 nan 0.000 0.491 83 V N 2.437 122.342 119.914 -0.014 0.000 2.913 83 V HA -0.147 4.001 4.120 0.046 0.000 0.260 83 V C 1.856 177.967 176.094 0.028 0.000 1.098 83 V CA 1.027 63.343 62.300 0.027 0.000 1.121 83 V CB -0.726 31.106 31.823 0.016 0.000 0.714 83 V HN 0.405 nan 8.190 nan 0.000 0.487 84 K N 0.574 120.973 120.400 -0.002 0.000 2.209 84 K HA -0.088 4.260 4.320 0.046 0.000 0.204 84 K C 0.896 177.568 176.600 0.119 0.000 1.048 84 K CA 1.215 57.528 56.287 0.044 0.000 0.940 84 K CB -0.184 32.320 32.500 0.006 0.000 0.729 84 K HN 0.468 nan 8.250 nan 0.000 0.451 85 D N 1.082 121.521 120.400 0.065 0.000 2.524 85 D HA -0.003 4.665 4.640 0.046 0.000 0.222 85 D C 0.797 177.139 176.300 0.070 0.000 1.142 85 D CA 0.040 54.074 54.000 0.056 0.000 0.973 85 D CB 1.080 41.893 40.800 0.021 0.000 1.025 85 D HN -0.050 nan 8.370 nan 0.000 0.519 86 Q N 3.037 122.892 119.800 0.092 0.000 2.135 86 Q HA -0.167 4.200 4.340 0.046 0.000 0.204 86 Q C 1.500 177.545 176.000 0.075 0.000 0.981 86 Q CA 1.625 57.485 55.803 0.095 0.000 0.856 86 Q CB 0.231 29.020 28.738 0.085 0.000 0.902 86 Q HN 0.347 nan 8.270 nan 0.000 0.425 87 K N -0.528 119.903 120.400 0.052 0.000 2.057 87 K HA -0.119 4.229 4.320 0.046 0.000 0.207 87 K C 2.072 178.704 176.600 0.053 0.000 1.049 87 K CA 1.174 57.487 56.287 0.043 0.000 0.931 87 K CB -0.308 32.208 32.500 0.027 0.000 0.714 87 K HN 0.277 nan 8.250 nan 0.000 0.440 88 A N 1.291 124.139 122.820 0.047 0.000 1.902 88 A HA -0.122 4.225 4.320 0.046 0.000 0.217 88 A C 2.443 180.074 177.584 0.077 0.000 1.181 88 A CA 1.397 53.460 52.037 0.044 0.000 0.623 88 A CB -0.720 18.284 19.000 0.005 0.000 0.818 88 A HN 0.064 nan 8.150 nan 0.000 0.443 89 V N 0.794 120.765 119.914 0.094 0.000 2.255 89 V HA -0.277 3.870 4.120 0.046 0.000 0.247 89 V C 2.186 178.436 176.094 0.260 0.000 1.051 89 V CA 2.449 64.862 62.300 0.188 0.000 1.018 89 V CB -0.766 31.194 31.823 0.228 0.000 0.641 89 V HN 0.533 nan 8.190 nan 0.000 0.445 90 D N -0.462 120.039 120.400 0.169 0.000 2.183 90 D HA -0.127 4.541 4.640 0.046 0.000 0.203 90 D C 1.889 178.255 176.300 0.110 0.000 0.969 90 D CA 1.073 55.154 54.000 0.134 0.000 0.842 90 D CB -0.329 40.519 40.800 0.079 0.000 0.957 90 D HN 0.416 nan 8.370 nan 0.000 0.484 91 D N -0.017 120.442 120.400 0.099 0.000 2.144 91 D HA -0.129 4.538 4.640 0.046 0.000 0.199 91 D C 1.777 178.123 176.300 0.076 0.000 0.984 91 D CA 0.316 54.356 54.000 0.065 0.000 0.834 91 D CB -0.355 40.477 40.800 0.053 0.000 0.955 91 D HN 0.202 nan 8.370 nan 0.000 0.465 92 F N 1.209 121.167 119.950 0.012 0.000 2.102 92 F HA -0.111 4.444 4.527 0.046 0.000 0.298 92 F C 2.073 177.906 175.800 0.055 0.000 1.105 92 F CA 1.110 59.116 58.000 0.010 0.000 1.239 92 F CB -0.257 38.717 39.000 -0.044 0.000 0.991 92 F HN -0.127 nan 8.300 nan 0.000 0.474 93 L N 0.603 121.903 121.223 0.128 0.000 2.017 93 L HA -0.193 4.175 4.340 0.046 0.000 0.208 93 L C 2.581 179.398 176.870 -0.089 0.000 1.073 93 L CA 1.825 56.692 54.840 0.046 0.000 0.745 93 L CB -0.934 41.231 42.059 0.177 0.000 0.894 93 L HN 0.355 nan 8.230 nan 0.000 0.432 94 I N -2.569 117.972 120.570 -0.048 0.000 2.394 94 I HA -0.166 4.032 4.170 0.046 0.000 0.251 94 I C 2.559 178.617 176.117 -0.098 0.000 1.136 94 I CA 1.566 62.830 61.300 -0.060 0.000 1.425 94 I CB -0.442 37.541 38.000 -0.028 0.000 1.079 94 I HN 0.232 nan 8.210 nan 0.000 0.425 95 S N 0.981 116.598 115.700 -0.137 0.000 2.522 95 S HA -0.005 4.493 4.470 0.046 0.000 0.227 95 S C 1.846 176.315 174.600 -0.219 0.000 0.986 95 S CA 0.430 58.541 58.200 -0.149 0.000 0.929 95 S CB -0.361 62.764 63.200 -0.125 0.000 0.769 95 S HN 0.524 nan 8.310 nan 0.000 0.529 96 L N 2.328 123.352 121.223 -0.332 0.000 2.095 96 L HA 0.088 4.455 4.340 0.046 0.000 0.204 96 L C 2.207 178.979 176.870 -0.164 0.000 1.080 96 L CA 2.030 56.680 54.840 -0.316 0.000 0.759 96 L CB -0.687 41.091 42.059 -0.470 0.000 0.914 96 L HN 0.349 nan 8.230 nan 0.000 0.439 97 D N -0.457 119.865 120.400 -0.130 0.000 2.097 97 D HA -0.155 4.512 4.640 0.046 0.000 0.195 97 D C 1.639 177.899 176.300 -0.067 0.000 0.989 97 D CA 1.466 55.419 54.000 -0.079 0.000 0.827 97 D CB 0.081 40.844 40.800 -0.061 0.000 0.966 97 D HN 0.496 nan 8.370 nan 0.000 0.456 98 G N 0.430 109.187 108.800 -0.072 0.000 2.184 98 G HA2 -0.263 3.725 3.960 0.046 0.000 0.264 98 G HA3 -0.263 3.725 3.960 0.046 0.000 0.264 98 G C 0.532 175.407 174.900 -0.041 0.000 0.975 98 G CA 1.221 46.287 45.100 -0.057 0.000 0.642 98 G HN 0.757 nan 8.290 nan 0.000 0.536 99 T N -3.340 111.191 114.554 -0.037 0.000 2.885 99 T HA 0.820 5.198 4.350 0.046 0.000 0.285 99 T C 1.397 176.083 174.700 -0.024 0.000 1.019 99 T CA 0.306 62.390 62.100 -0.027 0.000 1.010 99 T CB 1.983 70.836 68.868 -0.024 0.000 1.022 99 T HN 1.324 nan 8.240 nan 0.000 0.466 100 A N 2.294 125.104 122.820 -0.018 0.000 1.902 100 A HA -0.033 4.315 4.320 0.046 0.000 0.217 100 A C 1.816 179.394 177.584 -0.010 0.000 1.181 100 A CA 1.133 53.162 52.037 -0.014 0.000 0.623 100 A CB -0.659 18.336 19.000 -0.009 0.000 0.818 100 A HN 0.802 nan 8.150 nan 0.000 0.443 101 N N -0.486 118.210 118.700 -0.008 0.000 2.273 101 N HA 0.136 4.903 4.740 0.046 0.000 0.231 101 N C -0.635 174.867 175.510 -0.012 0.000 1.134 101 N CA 0.126 53.173 53.050 -0.005 0.000 0.856 101 N CB 0.289 38.778 38.487 0.003 0.000 1.068 101 N HN 0.442 nan 8.380 nan 0.000 0.510 102 K N -0.571 119.818 120.400 -0.018 0.000 3.071 102 K HA -0.164 4.184 4.320 0.046 0.000 0.265 102 K C 0.745 177.332 176.600 -0.022 0.000 1.060 102 K CA 0.775 57.048 56.287 -0.023 0.000 0.767 102 K CB -1.910 30.576 32.500 -0.023 0.000 1.241 102 K HN 0.319 nan 8.250 nan 0.000 0.486 103 S N -0.672 115.016 115.700 -0.019 0.000 2.527 103 S HA -0.059 4.439 4.470 0.046 0.000 0.222 103 S C 1.648 176.237 174.600 -0.018 0.000 0.985 103 S CA 0.766 58.956 58.200 -0.016 0.000 0.921 103 S CB 0.292 63.484 63.200 -0.013 0.000 0.772 103 S HN 0.372 nan 8.310 nan 0.000 0.529 104 K N 2.072 122.458 120.400 -0.024 0.000 2.044 104 K HA 0.279 4.627 4.320 0.046 0.000 0.204 104 K C 1.760 178.345 176.600 -0.026 0.000 1.045 104 K CA 1.252 57.523 56.287 -0.026 0.000 0.951 104 K CB -0.643 31.837 32.500 -0.032 0.000 0.738 104 K HN 0.440 nan 8.250 nan 0.000 0.443 105 L N -0.924 120.282 121.223 -0.028 0.000 2.357 105 L HA 0.328 4.696 4.340 0.046 0.000 0.211 105 L C 0.416 177.272 176.870 -0.024 0.000 1.075 105 L CA 0.114 54.939 54.840 -0.026 0.000 0.830 105 L CB -0.084 41.957 42.059 -0.030 0.000 0.996 105 L HN 0.466 nan 8.230 nan 0.000 0.467 106 G N -0.573 108.212 108.800 -0.025 0.000 2.911 106 G HA2 -0.010 3.977 3.960 0.046 0.000 0.686 106 G HA3 -0.010 3.977 3.960 0.046 0.000 0.686 106 G C 0.388 175.267 174.900 -0.035 0.000 1.136 106 G CA -0.359 44.724 45.100 -0.028 0.000 0.764 106 G HN 0.129 nan 8.290 nan 0.000 0.626 107 A N 1.674 124.473 122.820 -0.035 0.000 2.015 107 A HA -0.017 4.330 4.320 0.046 0.000 0.219 107 A C 2.161 179.714 177.584 -0.052 0.000 1.163 107 A CA 2.080 54.094 52.037 -0.039 0.000 0.646 107 A CB -0.352 18.628 19.000 -0.034 0.000 0.806 107 A HN 1.665 nan 8.150 nan 0.000 0.448 108 N N 0.175 118.840 118.700 -0.058 0.000 2.521 108 N HA 0.172 4.940 4.740 0.046 0.000 0.188 108 N C 1.035 176.495 175.510 -0.082 0.000 1.146 108 N CA 1.164 54.169 53.050 -0.075 0.000 0.893 108 N CB -0.201 38.234 38.487 -0.086 0.000 0.975 108 N HN 0.366 nan 8.380 nan 0.000 0.451 109 A N 0.669 123.448 122.820 -0.069 0.000 1.944 109 A HA 0.333 4.681 4.320 0.046 0.000 0.207 109 A C 2.174 179.717 177.584 -0.068 0.000 1.265 109 A CA -0.051 51.943 52.037 -0.071 0.000 0.712 109 A CB -0.198 18.769 19.000 -0.055 0.000 0.915 109 A HN 0.152 nan 8.150 nan 0.000 0.470 110 I N -0.236 120.302 120.570 -0.052 0.000 2.252 110 I HA -0.199 3.998 4.170 0.046 0.000 0.245 110 I C 2.396 178.478 176.117 -0.058 0.000 1.102 110 I CA 1.132 62.408 61.300 -0.040 0.000 1.385 110 I CB -0.141 37.844 38.000 -0.024 0.000 1.064 110 I HN 0.381 nan 8.210 nan 0.000 0.414 111 L N 1.117 122.297 121.223 -0.072 0.000 2.083 111 L HA -0.054 4.313 4.340 0.046 0.000 0.209 111 L C 2.319 179.112 176.870 -0.128 0.000 1.083 111 L CA 2.081 56.864 54.840 -0.094 0.000 0.752 111 L CB -1.142 40.861 42.059 -0.094 0.000 0.899 111 L HN 0.179 nan 8.230 nan 0.000 0.433 112 G N -1.065 107.663 108.800 -0.120 0.000 2.440 112 G HA2 -0.201 3.787 3.960 0.046 0.000 0.218 112 G HA3 -0.201 3.787 3.960 0.046 0.000 0.218 112 G C 1.481 176.300 174.900 -0.136 0.000 1.154 112 G CA 1.124 46.148 45.100 -0.127 0.000 0.767 112 G HN 0.342 nan 8.290 nan 0.000 0.552 113 V N 0.561 120.387 119.914 -0.147 0.000 2.323 113 V HA -0.153 3.994 4.120 0.046 0.000 0.244 113 V C 2.960 178.962 176.094 -0.154 0.000 1.041 113 V CA 2.058 64.231 62.300 -0.212 0.000 1.025 113 V CB -0.496 31.154 31.823 -0.289 0.000 0.656 113 V HN 0.461 nan 8.190 nan 0.000 0.451 114 S N -0.077 115.569 115.700 -0.090 0.000 2.368 114 S HA -0.212 4.286 4.470 0.046 0.000 0.226 114 S C 1.926 176.473 174.600 -0.087 0.000 1.044 114 S CA 2.094 60.268 58.200 -0.044 0.000 1.062 114 S CB -0.365 62.810 63.200 -0.042 0.000 0.931 114 S HN 0.495 nan 8.310 nan 0.000 0.440 115 L N 0.782 121.886 121.223 -0.198 0.000 2.056 115 L HA -0.023 4.345 4.340 0.046 0.000 0.207 115 L C 2.939 179.734 176.870 -0.125 0.000 1.078 115 L CA 1.186 55.824 54.840 -0.337 0.000 0.749 115 L CB -0.807 40.892 42.059 -0.600 0.000 0.901 115 L HN 0.402 nan 8.230 nan 0.000 0.433 116 A N 0.271 123.043 122.820 -0.081 0.000 1.972 116 A HA -0.133 4.215 4.320 0.046 0.000 0.219 116 A C 2.549 180.132 177.584 -0.000 0.000 1.169 116 A CA 1.631 53.672 52.037 0.005 0.000 0.635 116 A CB -0.574 18.426 19.000 -0.000 0.000 0.810 116 A HN 0.398 nan 8.150 nan 0.000 0.446 117 A N 0.457 123.265 122.820 -0.020 0.000 1.902 117 A HA -0.105 4.243 4.320 0.046 0.000 0.217 117 A C 2.523 180.111 177.584 0.006 0.000 1.181 117 A CA 2.325 54.368 52.037 0.011 0.000 0.623 117 A CB -1.007 18.054 19.000 0.101 0.000 0.818 117 A HN 1.019 nan 8.150 nan 0.000 0.443 118 S N 0.073 115.822 115.700 0.081 0.000 2.382 118 S HA -0.211 4.287 4.470 0.046 0.000 0.228 118 S C 2.027 176.685 174.600 0.096 0.000 1.027 118 S CA 1.249 59.568 58.200 0.198 0.000 0.991 118 S CB -0.514 62.884 63.200 0.330 0.000 0.823 118 S HN 0.628 nan 8.310 nan 0.000 0.469 119 R N 1.616 122.142 120.500 0.042 0.000 2.066 119 R HA 0.081 4.448 4.340 0.046 0.000 0.232 119 R C 2.868 178.837 176.300 -0.551 0.000 1.131 119 R CA 1.244 57.310 56.100 -0.057 0.000 0.955 119 R CB -1.025 29.360 30.300 0.141 0.000 0.851 119 R HN 0.570 nan 8.270 nan 0.000 0.432 120 A N 1.607 123.933 122.820 -0.824 0.000 1.917 120 A HA -0.200 4.148 4.320 0.046 0.000 0.219 120 A C 2.410 179.574 177.584 -0.700 0.000 1.182 120 A CA 2.025 53.294 52.037 -1.279 0.000 0.633 120 A CB -0.649 17.992 19.000 -0.598 0.000 0.819 120 A HN 0.430 nan 8.150 nan 0.000 0.448 121 A N -0.474 122.075 122.820 -0.451 0.000 1.929 121 A HA 0.247 4.595 4.320 0.046 0.000 0.216 121 A C 2.501 179.725 177.584 -0.599 0.000 1.176 121 A CA 1.851 53.608 52.037 -0.466 0.000 0.628 121 A CB -0.981 17.750 19.000 -0.450 0.000 0.816 121 A HN 1.098 nan 8.150 nan 0.000 0.444 122 A N 0.042 122.524 122.820 -0.562 0.000 1.940 122 A HA 0.112 4.460 4.320 0.046 0.000 0.219 122 A C 2.478 179.924 177.584 -0.230 0.000 1.176 122 A CA 2.153 53.980 52.037 -0.350 0.000 0.631 122 A CB -0.959 17.953 19.000 -0.146 0.000 0.814 122 A HN 1.032 nan 8.150 nan 0.000 0.446 123 A N -0.480 122.190 122.820 -0.249 0.000 1.898 123 A HA -0.170 4.178 4.320 0.046 0.000 0.216 123 A C 2.044 179.571 177.584 -0.094 0.000 1.181 123 A CA 1.761 53.734 52.037 -0.107 0.000 0.620 123 A CB -0.523 18.462 19.000 -0.024 0.000 0.819 123 A HN 0.680 nan 8.150 nan 0.000 0.442 124 E N 0.057 120.160 120.200 -0.163 0.000 2.077 124 E HA -0.202 4.176 4.350 0.046 0.000 0.193 124 E C 1.686 178.231 176.600 -0.092 0.000 0.989 124 E CA 1.388 57.724 56.400 -0.107 0.000 0.800 124 E CB -0.103 29.520 29.700 -0.129 0.000 0.746 124 E HN 0.601 nan 8.360 nan 0.000 0.452 125 K N 0.329 120.650 120.400 -0.132 0.000 2.504 125 K HA -0.062 4.286 4.320 0.046 0.000 0.195 125 K C 0.502 177.065 176.600 -0.061 0.000 1.036 125 K CA 0.504 56.735 56.287 -0.093 0.000 0.984 125 K CB -0.055 32.377 32.500 -0.113 0.000 0.788 125 K HN 0.092 nan 8.250 nan 0.000 0.488 126 N N 0.404 119.068 118.700 -0.060 0.000 2.725 126 N HA -0.154 4.614 4.740 0.046 0.000 0.251 126 N C -1.203 174.279 175.510 -0.046 0.000 1.031 126 N CA 0.833 53.860 53.050 -0.038 0.000 0.720 126 N CB -1.159 37.316 38.487 -0.019 0.000 0.930 126 N HN 0.124 nan 8.380 nan 0.000 0.543 127 V N -3.018 116.853 119.914 -0.073 0.000 2.962 127 V HA 0.894 5.042 4.120 0.046 0.000 0.313 127 V C -2.315 173.684 176.094 -0.159 0.000 1.099 127 V CA -2.044 60.196 62.300 -0.099 0.000 0.971 127 V CB 2.050 33.831 31.823 -0.070 0.000 1.028 127 V HN -0.037 nan 8.190 nan 0.000 0.430 128 P HA 0.175 nan 4.420 nan 0.000 0.269 128 P C 0.721 177.778 177.300 -0.405 0.000 1.215 128 P CA -0.243 62.599 63.100 -0.430 0.000 0.780 128 P CB 0.635 31.761 31.700 -0.958 0.000 0.898 129 L N 3.472 124.552 121.223 -0.239 0.000 2.013 129 L HA -0.236 4.132 4.340 0.046 0.000 0.212 129 L C 2.262 179.064 176.870 -0.113 0.000 1.073 129 L CA 1.999 56.782 54.840 -0.096 0.000 0.753 129 L CB -1.785 40.261 42.059 -0.023 0.000 0.890 129 L HN 0.501 nan 8.230 nan 0.000 0.432 130 Y N -0.772 119.501 120.300 -0.045 0.000 2.207 130 Y HA -0.221 4.356 4.550 0.046 0.000 0.287 130 Y C 2.529 178.473 175.900 0.073 0.000 1.156 130 Y CA 1.746 59.820 58.100 -0.042 0.000 1.182 130 Y CB -1.227 37.165 38.460 -0.114 0.000 0.979 130 Y HN 0.223 nan 8.280 nan 0.000 0.521 131 K N -0.296 119.978 120.400 -0.209 0.000 2.057 131 K HA -0.273 4.075 4.320 0.046 0.000 0.206 131 K C 2.182 178.841 176.600 0.098 0.000 1.050 131 K CA 1.624 57.964 56.287 0.088 0.000 0.935 131 K CB -0.467 32.024 32.500 -0.016 0.000 0.715 131 K HN 0.516 nan 8.250 nan 0.000 0.439 132 H N 0.878 119.917 119.070 -0.051 0.000 2.353 132 H HA -0.059 4.525 4.556 0.047 0.000 0.300 132 H C 1.805 177.148 175.328 0.024 0.000 1.090 132 H CA 1.906 57.944 56.048 -0.017 0.000 1.327 132 H CB -0.211 29.528 29.762 -0.039 0.000 1.383 132 H HN 0.161 nan 8.280 nan 0.000 0.508 133 L N -0.455 120.714 121.223 -0.091 0.000 2.093 133 L HA -0.108 4.260 4.340 0.046 0.000 0.208 133 L C 2.851 179.694 176.870 -0.046 0.000 1.085 133 L CA 0.894 55.669 54.840 -0.108 0.000 0.755 133 L CB -0.751 41.284 42.059 -0.040 0.000 0.904 133 L HN 0.406 nan 8.230 nan 0.000 0.435 134 A N 0.342 123.186 122.820 0.039 0.000 1.865 134 A HA -0.251 4.096 4.320 0.046 0.000 0.217 134 A C 1.924 179.501 177.584 -0.012 0.000 1.191 134 A CA 2.109 54.173 52.037 0.045 0.000 0.623 134 A CB -0.611 18.453 19.000 0.108 0.000 0.826 134 A HN 0.349 nan 8.150 nan 0.000 0.444 135 D N 0.179 120.567 120.400 -0.020 0.000 2.116 135 D HA -0.167 4.501 4.640 0.046 0.000 0.193 135 D C 1.896 178.154 176.300 -0.070 0.000 0.998 135 D CA 1.246 55.228 54.000 -0.030 0.000 0.836 135 D CB -0.525 40.285 40.800 0.017 0.000 0.951 135 D HN 0.447 nan 8.370 nan 0.000 0.449 136 L N 0.667 121.790 121.223 -0.166 0.000 2.127 136 L HA -0.161 4.206 4.340 0.046 0.000 0.211 136 L C 2.051 178.890 176.870 -0.052 0.000 1.089 136 L CA 1.485 56.241 54.840 -0.141 0.000 0.757 136 L CB -0.372 41.553 42.059 -0.223 0.000 0.899 136 L HN 0.098 nan 8.230 nan 0.000 0.434 137 S N -2.278 113.405 115.700 -0.029 0.000 2.557 137 S HA 0.069 4.567 4.470 0.046 0.000 0.223 137 S C 0.577 175.184 174.600 0.011 0.000 0.969 137 S CA -0.536 57.671 58.200 0.011 0.000 0.927 137 S CB 0.230 63.457 63.200 0.045 0.000 0.806 137 S HN 0.232 nan 8.310 nan 0.000 0.489 138 K N 1.202 121.596 120.400 -0.009 0.000 3.071 138 K HA -0.127 4.221 4.320 0.046 0.000 0.262 138 K C -0.600 175.983 176.600 -0.029 0.000 0.977 138 K CA 0.683 56.960 56.287 -0.017 0.000 0.721 138 K CB -3.093 29.400 32.500 -0.012 0.000 1.293 138 K HN 0.560 nan 8.250 nan 0.000 0.475 139 S N 0.831 116.510 115.700 -0.034 0.000 2.586 139 S HA 0.291 4.789 4.470 0.046 0.000 0.274 139 S C 0.627 175.158 174.600 -0.114 0.000 1.281 139 S CA -0.982 57.178 58.200 -0.067 0.000 1.035 139 S CB 1.422 64.594 63.200 -0.047 0.000 0.962 139 S HN 0.343 nan 8.310 nan 0.000 0.512 140 K N -0.031 120.283 120.400 -0.144 0.000 2.258 140 K HA 0.267 4.615 4.320 0.046 0.000 0.264 140 K C 0.349 176.756 176.600 -0.323 0.000 1.007 140 K CA -0.311 55.866 56.287 -0.183 0.000 0.941 140 K CB 0.034 32.445 32.500 -0.148 0.000 0.966 140 K HN 0.647 nan 8.250 nan 0.000 0.480 141 T N -2.846 111.468 114.554 -0.401 0.000 3.170 141 T HA 0.110 4.488 4.350 0.046 0.000 0.288 141 T C -0.290 174.111 174.700 -0.499 0.000 0.992 141 T CA -0.481 61.117 62.100 -0.836 0.000 0.909 141 T CB -0.217 68.214 68.868 -0.729 0.000 1.133 141 T HN 0.546 nan 8.240 nan 0.000 0.530 142 S N 1.837 117.391 115.700 -0.244 0.000 2.383 142 S HA 0.606 5.104 4.470 0.046 0.000 0.196 142 S C -2.882 171.680 174.600 -0.062 0.000 1.364 142 S CA -1.003 57.140 58.200 -0.095 0.000 1.212 142 S CB 1.215 64.382 63.200 -0.056 0.000 1.171 142 S HN 0.282 nan 8.310 nan 0.000 0.456 143 P HA 0.481 nan 4.420 nan 0.000 0.284 143 P C -0.796 176.488 177.300 -0.027 0.000 1.287 143 P CA -0.707 62.400 63.100 0.013 0.000 0.824 143 P CB 0.679 32.413 31.700 0.058 0.000 1.180 144 Y N -1.256 119.037 120.300 -0.011 0.000 2.299 144 Y HA 0.322 4.900 4.550 0.046 0.000 0.335 144 Y C 0.748 176.629 175.900 -0.031 0.000 1.287 144 Y CA -0.259 57.824 58.100 -0.029 0.000 1.424 144 Y CB 0.746 39.168 38.460 -0.062 0.000 1.326 144 Y HN -0.070 nan 8.280 nan 0.000 0.567 145 V N 3.757 123.756 119.914 0.142 0.000 2.487 145 V HA 0.224 4.372 4.120 0.046 0.000 0.298 145 V C -0.518 175.617 176.094 0.069 0.000 1.028 145 V CA -0.939 61.406 62.300 0.076 0.000 0.860 145 V CB 1.402 33.240 31.823 0.024 0.000 0.991 145 V HN 0.471 nan 8.190 nan 0.000 0.427 146 L N 7.521 128.801 121.223 0.094 0.000 2.350 146 L HA 0.510 4.878 4.340 0.046 0.000 0.275 146 L C -2.071 174.897 176.870 0.165 0.000 1.099 146 L CA -1.545 53.364 54.840 0.114 0.000 0.808 146 L CB 1.826 44.007 42.059 0.204 0.000 1.149 146 L HN 0.415 nan 8.230 nan 0.000 0.442 147 P HA 0.129 nan 4.420 nan 0.000 0.277 147 P C -0.500 176.983 177.300 0.306 0.000 1.240 147 P CA -0.449 62.760 63.100 0.183 0.000 0.798 147 P CB 1.298 33.108 31.700 0.182 0.000 0.979 148 V N 4.696 124.658 119.914 0.081 0.000 2.521 148 V HA 0.120 4.268 4.120 0.046 0.000 0.286 148 V C -1.668 174.515 176.094 0.148 0.000 1.034 148 V CA -1.086 61.263 62.300 0.082 0.000 1.045 148 V CB 0.246 31.959 31.823 -0.185 0.000 0.974 148 V HN 0.594 nan 8.190 nan 0.000 0.480 149 P HA 0.301 nan 4.420 nan 0.000 0.293 149 P C -0.943 176.312 177.300 -0.076 0.000 1.300 149 P CA -0.366 62.796 63.100 0.103 0.000 0.792 149 P CB 0.496 32.241 31.700 0.075 0.000 0.925 150 F N 3.476 123.383 119.950 -0.071 0.000 2.375 150 F HA 0.283 4.838 4.527 0.047 0.000 0.362 150 F C 0.708 176.454 175.800 -0.090 0.000 1.129 150 F CA -0.439 57.502 58.000 -0.098 0.000 1.154 150 F CB 0.500 39.438 39.000 -0.104 0.000 1.205 150 F HN 0.024 nan 8.300 nan 0.000 0.513 151 L N 3.731 124.949 121.223 -0.008 0.000 2.264 151 L HA 0.289 4.657 4.340 0.046 0.000 0.289 151 L C 0.135 177.015 176.870 0.016 0.000 1.044 151 L CA -0.714 54.107 54.840 -0.032 0.000 0.807 151 L CB 0.860 42.862 42.059 -0.096 0.000 1.192 151 L HN 0.480 nan 8.230 nan 0.000 0.425 152 N N 1.767 120.486 118.700 0.031 0.000 2.454 152 N HA 0.122 4.890 4.740 0.046 0.000 0.260 152 N C 0.607 176.177 175.510 0.101 0.000 1.218 152 N CA 0.012 53.114 53.050 0.088 0.000 0.904 152 N CB 1.068 39.623 38.487 0.114 0.000 1.065 152 N HN 0.473 nan 8.380 nan 0.000 0.462 153 V N 1.438 121.447 119.914 0.160 0.000 3.480 153 V HA 0.443 4.591 4.120 0.046 0.000 0.263 153 V C 0.074 176.273 176.094 0.174 0.000 1.442 153 V CA -0.052 62.387 62.300 0.231 0.000 1.053 153 V CB -0.463 31.482 31.823 0.204 0.000 0.846 153 V HN 0.477 nan 8.190 nan 0.000 0.440 154 L N 1.260 122.570 121.223 0.145 0.000 2.513 154 L HA 0.678 5.046 4.340 0.046 0.000 0.261 154 L C -1.854 175.115 176.870 0.165 0.000 0.945 154 L CA -0.272 54.608 54.840 0.067 0.000 0.848 154 L CB 2.444 44.452 42.059 -0.086 0.000 1.334 154 L HN 0.342 nan 8.230 nan 0.000 0.407 155 N N 2.075 120.842 118.700 0.112 0.000 2.240 155 N HA 0.832 5.600 4.740 0.046 0.000 0.302 155 N C -0.496 175.092 175.510 0.130 0.000 1.106 155 N CA -0.429 52.734 53.050 0.188 0.000 0.778 155 N CB 2.220 40.798 38.487 0.152 0.000 1.431 155 N HN 0.704 nan 8.380 nan 0.000 0.479 156 G N -0.929 108.006 108.800 0.225 0.000 3.212 156 G HA2 0.809 4.797 3.960 0.046 0.000 0.188 156 G HA3 0.809 4.797 3.960 0.046 0.000 0.188 156 G C -0.043 174.968 174.900 0.185 0.000 1.254 156 G CA -0.321 44.876 45.100 0.161 0.000 0.957 156 G HN 0.832 nan 8.290 nan 0.000 0.596 157 G N -1.212 107.710 108.800 0.203 0.000 2.660 157 G HA2 0.107 4.095 3.960 0.046 0.000 0.215 157 G HA3 0.107 4.095 3.960 0.046 0.000 0.215 157 G C 1.327 176.366 174.900 0.231 0.000 1.345 157 G CA 0.803 46.093 45.100 0.316 0.000 0.877 157 G HN 1.964 nan 8.290 nan 0.000 0.549 158 S N -1.257 114.619 115.700 0.292 0.000 2.442 158 S HA -0.075 4.423 4.470 0.046 0.000 0.236 158 S C 1.325 175.756 174.600 -0.281 0.000 1.007 158 S CA 1.976 60.206 58.200 0.050 0.000 0.965 158 S CB -0.214 63.010 63.200 0.039 0.000 0.773 158 S HN 0.792 nan 8.310 nan 0.000 0.504 159 H N 0.823 119.951 119.070 0.097 0.000 2.542 159 H HA 0.633 5.217 4.556 0.046 0.000 0.283 159 H C 0.502 175.847 175.328 0.029 0.000 1.059 159 H CA 0.258 56.338 56.048 0.053 0.000 1.162 159 H CB 0.222 30.017 29.762 0.055 0.000 1.539 159 H HN 0.538 nan 8.280 nan 0.000 0.543 160 A N 0.482 123.348 122.820 0.076 0.000 2.337 160 A HA 0.643 4.991 4.320 0.046 0.000 0.331 160 A C 0.924 178.493 177.584 -0.025 0.000 1.137 160 A CA -0.126 51.929 52.037 0.030 0.000 0.807 160 A CB 0.927 19.943 19.000 0.026 0.000 1.250 160 A HN 0.284 nan 8.150 nan 0.000 0.468 161 G N -0.450 108.332 108.800 -0.031 0.000 2.588 161 G HA2 0.596 4.584 3.960 0.046 0.000 0.278 161 G HA3 0.596 4.584 3.960 0.046 0.000 0.278 161 G C 0.756 175.616 174.900 -0.068 0.000 1.307 161 G CA 0.378 45.448 45.100 -0.050 0.000 1.016 161 G HN 2.317 nan 8.290 nan 0.000 0.503 162 G N -1.846 106.915 108.800 -0.065 0.000 2.804 162 G HA2 0.274 4.261 3.960 0.046 0.000 0.230 162 G HA3 0.274 4.261 3.960 0.046 0.000 0.230 162 G C 0.944 175.787 174.900 -0.095 0.000 1.386 162 G CA 0.517 45.578 45.100 -0.065 0.000 0.875 162 G HN 1.802 nan 8.290 nan 0.000 0.557 163 A N -0.934 121.836 122.820 -0.083 0.000 2.169 163 A HA 0.576 4.924 4.320 0.046 0.000 0.210 163 A C 1.405 178.930 177.584 -0.099 0.000 1.168 163 A CA 1.263 53.236 52.037 -0.107 0.000 0.813 163 A CB 0.011 18.966 19.000 -0.073 0.000 0.861 163 A HN 1.972 nan 8.150 nan 0.000 0.481 164 L N 0.678 121.865 121.223 -0.061 0.000 2.667 164 L HA 0.150 4.518 4.340 0.046 0.000 0.278 164 L C 1.240 178.132 176.870 0.038 0.000 1.217 164 L CA 0.666 55.501 54.840 -0.010 0.000 0.935 164 L CB 0.272 42.326 42.059 -0.008 0.000 1.193 164 L HN 0.241 nan 8.230 nan 0.000 0.493 165 A N 6.035 128.880 122.820 0.042 0.000 1.997 165 A HA 0.251 4.599 4.320 0.046 0.000 0.212 165 A C 0.874 178.577 177.584 0.198 0.000 1.178 165 A CA 0.040 52.149 52.037 0.121 0.000 0.698 165 A CB -0.263 18.582 19.000 -0.259 0.000 0.842 165 A HN 0.638 nan 8.150 nan 0.000 0.458 166 L N 0.125 121.445 121.223 0.163 0.000 2.439 166 L HA 0.143 4.511 4.340 0.046 0.000 0.269 166 L C 1.484 178.486 176.870 0.219 0.000 1.179 166 L CA -0.217 54.733 54.840 0.183 0.000 0.828 166 L CB 0.625 42.700 42.059 0.027 0.000 1.106 166 L HN 0.341 nan 8.230 nan 0.000 0.467 167 K N 1.520 121.994 120.400 0.123 0.000 2.029 167 K HA 0.076 4.424 4.320 0.046 0.000 0.205 167 K C 0.037 176.730 176.600 0.154 0.000 1.042 167 K CA 0.755 57.130 56.287 0.147 0.000 0.949 167 K CB 0.377 32.941 32.500 0.107 0.000 0.740 167 K HN 0.623 nan 8.250 nan 0.000 0.442 168 E N -0.279 119.927 120.200 0.009 0.000 2.199 168 E HA 0.278 4.656 4.350 0.046 0.000 0.269 168 E C -1.406 175.108 176.600 -0.144 0.000 0.899 168 E CA -0.644 55.791 56.400 0.058 0.000 0.772 168 E CB 1.758 31.483 29.700 0.041 0.000 1.155 168 E HN 0.041 nan 8.360 nan 0.000 0.408 169 F N 2.440 122.406 119.950 0.027 0.000 2.477 169 F HA 0.460 5.015 4.527 0.048 0.000 0.335 169 F C 0.006 175.826 175.800 0.033 0.000 1.130 169 F CA -0.691 57.316 58.000 0.013 0.000 0.948 169 F CB 1.214 40.204 39.000 -0.016 0.000 1.154 169 F HN 0.171 nan 8.300 nan 0.000 0.439 170 M N 4.897 124.591 119.600 0.157 0.000 2.602 170 M HA 0.615 5.122 4.480 0.046 0.000 0.312 170 M C -0.714 175.636 176.300 0.083 0.000 1.181 170 M CA -0.928 54.451 55.300 0.131 0.000 0.910 170 M CB 2.850 35.554 32.600 0.174 0.000 1.723 170 M HN 0.504 nan 8.290 nan 0.000 0.459 171 I N -0.284 120.295 120.570 0.015 0.000 2.460 171 I HA 0.943 5.140 4.170 0.046 0.000 0.298 171 I C -0.773 175.201 176.117 -0.238 0.000 0.989 171 I CA -0.760 60.498 61.300 -0.070 0.000 1.173 171 I CB 1.855 39.832 38.000 -0.038 0.000 1.338 171 I HN 0.698 nan 8.210 nan 0.000 0.456 172 A N 5.748 128.342 122.820 -0.377 0.000 2.410 172 A HA 0.711 5.059 4.320 0.046 0.000 0.289 172 A C -2.655 174.687 177.584 -0.403 0.000 1.200 172 A CA -1.502 50.127 52.037 -0.680 0.000 0.751 172 A CB 0.729 18.887 19.000 -1.402 0.000 1.161 172 A HN 0.602 nan 8.150 nan 0.000 0.459 173 P HA 0.090 nan 4.420 nan 0.000 0.230 173 P C 1.230 178.516 177.300 -0.023 0.000 1.791 173 P CA 0.230 63.241 63.100 -0.148 0.000 1.020 173 P CB -0.218 31.375 31.700 -0.178 0.000 1.977 174 T N -3.007 111.503 114.554 -0.074 0.000 2.962 174 T HA -0.092 4.286 4.350 0.046 0.000 0.270 174 T C 1.891 176.670 174.700 0.131 0.000 1.088 174 T CA 1.325 63.430 62.100 0.009 0.000 1.127 174 T CB -0.792 68.081 68.868 0.009 0.000 0.883 174 T HN 0.251 nan 8.240 nan 0.000 0.493 175 G N 0.826 109.684 108.800 0.097 0.000 2.985 175 G HA2 0.502 4.490 3.960 0.046 0.000 0.209 175 G HA3 0.502 4.490 3.960 0.046 0.000 0.209 175 G C 0.571 175.537 174.900 0.109 0.000 1.165 175 G CA 0.012 45.174 45.100 0.103 0.000 0.776 175 G HN 0.839 nan 8.290 nan 0.000 0.541 176 A N 0.304 123.199 122.820 0.125 0.000 2.425 176 A HA 0.491 4.839 4.320 0.046 0.000 0.242 176 A C 1.478 179.078 177.584 0.027 0.000 1.077 176 A CA 0.392 52.415 52.037 -0.022 0.000 0.781 176 A CB 0.689 19.546 19.000 -0.239 0.000 1.020 176 A HN 0.246 nan 8.150 nan 0.000 0.494 177 K N 0.355 120.698 120.400 -0.094 0.000 2.243 177 K HA 0.030 4.378 4.320 0.046 0.000 0.201 177 K C 0.592 177.121 176.600 -0.118 0.000 1.051 177 K CA 1.736 58.010 56.287 -0.022 0.000 0.970 177 K CB 0.022 32.510 32.500 -0.019 0.000 0.755 177 K HN 0.855 nan 8.250 nan 0.000 0.465 178 T N -4.042 110.246 114.554 -0.444 0.000 2.865 178 T HA 0.279 4.657 4.350 0.046 0.000 0.294 178 T C 0.376 174.463 174.700 -1.023 0.000 1.119 178 T CA -0.762 61.044 62.100 -0.491 0.000 1.007 178 T CB 0.470 69.219 68.868 -0.199 0.000 1.225 178 T HN 0.038 nan 8.240 nan 0.000 0.515 179 F N 1.600 121.118 119.950 -0.719 0.000 2.102 179 F HA 0.108 4.663 4.527 0.046 0.000 0.298 179 F C 2.597 178.194 175.800 -0.340 0.000 1.105 179 F CA 2.056 59.762 58.000 -0.490 0.000 1.239 179 F CB -0.828 38.121 39.000 -0.084 0.000 0.991 179 F HN 0.787 nan 8.300 nan 0.000 0.474 180 A N -0.041 122.693 122.820 -0.142 0.000 1.883 180 A HA -0.294 4.054 4.320 0.046 0.000 0.217 180 A C 2.246 179.656 177.584 -0.289 0.000 1.186 180 A CA 2.026 53.973 52.037 -0.150 0.000 0.624 180 A CB -1.132 17.843 19.000 -0.042 0.000 0.822 180 A HN 0.601 nan 8.150 nan 0.000 0.444 181 E N -0.306 119.701 120.200 -0.323 0.000 2.077 181 E HA -0.101 4.276 4.350 0.046 0.000 0.193 181 E C 2.175 178.542 176.600 -0.388 0.000 0.989 181 E CA 0.942 57.161 56.400 -0.301 0.000 0.800 181 E CB -0.273 29.271 29.700 -0.260 0.000 0.746 181 E HN 0.542 nan 8.360 nan 0.000 0.452 182 A N 1.187 123.674 122.820 -0.554 0.000 1.892 182 A HA -0.217 4.131 4.320 0.046 0.000 0.218 182 A C 2.139 179.432 177.584 -0.485 0.000 1.188 182 A CA 1.510 53.234 52.037 -0.523 0.000 0.631 182 A CB -0.776 17.858 19.000 -0.610 0.000 0.822 182 A HN 0.386 nan 8.150 nan 0.000 0.447 183 L N -0.210 120.648 121.223 -0.608 0.000 2.093 183 L HA -0.096 4.272 4.340 0.046 0.000 0.208 183 L C 2.466 179.177 176.870 -0.264 0.000 1.085 183 L CA 2.329 56.902 54.840 -0.445 0.000 0.755 183 L CB -0.734 41.060 42.059 -0.441 0.000 0.904 183 L HN 0.539 nan 8.230 nan 0.000 0.435 184 R N 0.153 120.512 120.500 -0.235 0.000 2.062 184 R HA -0.149 4.219 4.340 0.046 0.000 0.231 184 R C 2.430 178.637 176.300 -0.155 0.000 1.136 184 R CA 2.113 58.129 56.100 -0.141 0.000 0.948 184 R CB -0.537 29.700 30.300 -0.106 0.000 0.845 184 R HN 0.585 nan 8.270 nan 0.000 0.430 185 I N -1.645 118.756 120.570 -0.282 0.000 2.315 185 I HA 0.034 4.231 4.170 0.046 0.000 0.248 185 I C 2.117 178.046 176.117 -0.313 0.000 1.117 185 I CA 1.757 62.764 61.300 -0.488 0.000 1.404 185 I CB -0.869 36.552 38.000 -0.965 0.000 1.071 185 I HN 0.199 nan 8.210 nan 0.000 0.419 186 G N 1.685 110.335 108.800 -0.252 0.000 2.446 186 G HA2 -0.325 3.663 3.960 0.046 0.000 0.217 186 G HA3 -0.325 3.663 3.960 0.046 0.000 0.217 186 G C 1.820 176.658 174.900 -0.103 0.000 1.168 186 G CA 1.385 46.384 45.100 -0.168 0.000 0.771 186 G HN 0.608 nan 8.290 nan 0.000 0.551 187 S N 0.646 116.275 115.700 -0.118 0.000 2.383 187 S HA -0.118 4.379 4.470 0.046 0.000 0.229 187 S C 2.001 176.577 174.600 -0.039 0.000 1.030 187 S CA 1.815 59.946 58.200 -0.114 0.000 1.002 187 S CB -0.368 62.804 63.200 -0.047 0.000 0.829 187 S HN 0.600 nan 8.310 nan 0.000 0.467 188 E N 0.703 120.943 120.200 0.067 0.000 2.072 188 E HA -0.032 4.346 4.350 0.046 0.000 0.190 188 E C 2.210 178.898 176.600 0.147 0.000 0.982 188 E CA 1.161 57.665 56.400 0.174 0.000 0.803 188 E CB -0.315 29.533 29.700 0.246 0.000 0.755 188 E HN 0.413 nan 8.360 nan 0.000 0.453 189 V N 0.949 120.937 119.914 0.124 0.000 2.343 189 V HA -0.279 3.869 4.120 0.046 0.000 0.247 189 V C 2.083 178.219 176.094 0.070 0.000 1.051 189 V CA 1.874 64.238 62.300 0.107 0.000 1.036 189 V CB -0.583 31.293 31.823 0.088 0.000 0.654 189 V HN 0.310 nan 8.190 nan 0.000 0.451 190 Y N 1.147 121.391 120.300 -0.093 0.000 2.097 190 Y HA -0.309 4.269 4.550 0.046 0.000 0.282 190 Y C 2.565 178.406 175.900 -0.099 0.000 1.152 190 Y CA 2.257 60.273 58.100 -0.140 0.000 1.136 190 Y CB -0.616 37.693 38.460 -0.252 0.000 0.975 190 Y HN 0.430 nan 8.280 nan 0.000 0.498 191 H N -0.793 118.273 119.070 -0.007 0.000 2.353 191 H HA -0.152 4.432 4.556 0.047 0.000 0.300 191 H C 2.176 177.439 175.328 -0.109 0.000 1.090 191 H CA 1.227 57.215 56.048 -0.099 0.000 1.327 191 H CB -0.165 29.612 29.762 0.025 0.000 1.383 191 H HN 0.373 nan 8.280 nan 0.000 0.508 192 N N 0.636 119.376 118.700 0.066 0.000 2.149 192 N HA -0.141 4.626 4.740 0.046 0.000 0.188 192 N C 1.944 177.438 175.510 -0.026 0.000 1.019 192 N CA 0.938 54.001 53.050 0.022 0.000 0.857 192 N CB -0.101 38.406 38.487 0.033 0.000 0.997 192 N HN 0.234 nan 8.380 nan 0.000 0.426 193 L N 1.905 123.086 121.223 -0.071 0.000 2.056 193 L HA -0.069 4.299 4.340 0.046 0.000 0.207 193 L C 2.230 179.019 176.870 -0.134 0.000 1.078 193 L CA 1.737 56.522 54.840 -0.093 0.000 0.749 193 L CB -0.558 41.438 42.059 -0.104 0.000 0.901 193 L HN -0.055 nan 8.230 nan 0.000 0.433 194 K N -0.634 119.622 120.400 -0.240 0.000 2.057 194 K HA -0.170 4.178 4.320 0.046 0.000 0.207 194 K C 2.221 178.770 176.600 -0.085 0.000 1.049 194 K CA 1.601 57.760 56.287 -0.214 0.000 0.931 194 K CB -0.164 32.156 32.500 -0.300 0.000 0.714 194 K HN 0.644 nan 8.250 nan 0.000 0.440 195 S N 0.554 116.222 115.700 -0.054 0.000 2.357 195 S HA -0.114 4.384 4.470 0.046 0.000 0.221 195 S C 2.047 176.642 174.600 -0.008 0.000 1.031 195 S CA 0.850 59.037 58.200 -0.021 0.000 0.982 195 S CB -0.585 62.608 63.200 -0.012 0.000 0.853 195 S HN 0.297 nan 8.310 nan 0.000 0.458 196 L N 1.272 122.492 121.223 -0.006 0.000 2.083 196 L HA -0.100 4.268 4.340 0.046 0.000 0.209 196 L C 3.011 179.913 176.870 0.052 0.000 1.083 196 L CA 1.648 56.496 54.840 0.012 0.000 0.752 196 L CB -1.151 40.915 42.059 0.012 0.000 0.899 196 L HN 0.397 nan 8.230 nan 0.000 0.433 197 T N -0.522 114.068 114.554 0.060 0.000 2.708 197 T HA -0.195 4.183 4.350 0.046 0.000 0.266 197 T C 1.886 176.681 174.700 0.158 0.000 1.037 197 T CA 1.258 63.445 62.100 0.146 0.000 1.146 197 T CB -0.080 68.796 68.868 0.013 0.000 0.865 197 T HN 0.280 nan 8.240 nan 0.000 0.435 198 K N 0.868 121.306 120.400 0.062 0.000 2.097 198 K HA -0.078 4.270 4.320 0.046 0.000 0.206 198 K C 2.400 179.022 176.600 0.037 0.000 1.049 198 K CA 0.976 57.292 56.287 0.048 0.000 0.933 198 K CB -0.093 32.417 32.500 0.017 0.000 0.717 198 K HN 0.231 nan 8.250 nan 0.000 0.442 199 K N 1.155 121.567 120.400 0.020 0.000 2.057 199 K HA -0.116 4.232 4.320 0.046 0.000 0.206 199 K C 2.065 178.638 176.600 -0.045 0.000 1.050 199 K CA 1.177 57.458 56.287 -0.010 0.000 0.935 199 K CB 0.161 32.651 32.500 -0.017 0.000 0.715 199 K HN 0.065 nan 8.250 nan 0.000 0.439 200 R N -1.206 119.257 120.500 -0.061 0.000 2.080 200 R HA -0.050 4.318 4.340 0.046 0.000 0.222 200 R C 1.506 177.572 176.300 -0.390 0.000 1.107 200 R CA 1.215 57.154 56.100 -0.268 0.000 0.980 200 R CB 0.022 30.082 30.300 -0.401 0.000 0.879 200 R HN 0.256 nan 8.270 nan 0.000 0.439 201 Y N -0.580 119.703 120.300 -0.029 0.000 2.445 201 Y HA 0.353 4.931 4.550 0.046 0.000 0.247 201 Y C 0.799 176.686 175.900 -0.022 0.000 1.129 201 Y CA 0.208 58.291 58.100 -0.027 0.000 1.251 201 Y CB 1.446 39.886 38.460 -0.032 0.000 1.176 201 Y HN 0.197 nan 8.280 nan 0.000 0.522 202 G N 0.007 108.864 108.800 0.095 0.000 2.587 202 G HA2 0.085 4.073 3.960 0.046 0.000 0.686 202 G HA3 0.085 4.073 3.960 0.046 0.000 0.686 202 G C 0.576 175.506 174.900 0.050 0.000 1.236 202 G CA -0.533 44.599 45.100 0.054 0.000 0.820 202 G HN 0.328 nan 8.290 nan 0.000 0.645 203 A N 0.393 123.230 122.820 0.029 0.000 1.940 203 A HA 0.115 4.463 4.320 0.046 0.000 0.219 203 A C 2.844 180.442 177.584 0.023 0.000 1.176 203 A CA 3.264 55.314 52.037 0.022 0.000 0.631 203 A CB -0.795 18.214 19.000 0.014 0.000 0.814 203 A HN 2.454 nan 8.150 nan 0.000 0.446 204 S N -0.094 115.621 115.700 0.025 0.000 2.442 204 S HA 0.120 4.618 4.470 0.046 0.000 0.236 204 S C 1.815 176.426 174.600 0.019 0.000 1.007 204 S CA 1.146 59.359 58.200 0.022 0.000 0.965 204 S CB -0.468 62.745 63.200 0.021 0.000 0.773 204 S HN 0.911 nan 8.310 nan 0.000 0.504 205 A N 0.933 123.770 122.820 0.028 0.000 2.167 205 A HA 0.415 4.763 4.320 0.046 0.000 0.214 205 A C 2.104 179.682 177.584 -0.011 0.000 1.151 205 A CA 0.795 52.836 52.037 0.007 0.000 0.735 205 A CB -1.152 17.875 19.000 0.044 0.000 0.802 205 A HN 0.649 nan 8.150 nan 0.000 0.467 206 G N -0.154 108.648 108.800 0.003 0.000 2.650 206 G HA2 -0.043 3.945 3.960 0.046 0.000 0.214 206 G HA3 -0.043 3.945 3.960 0.046 0.000 0.214 206 G C 0.508 175.415 174.900 0.012 0.000 1.136 206 G CA -0.300 44.796 45.100 -0.005 0.000 0.789 206 G HN 0.450 nan 8.290 nan 0.000 0.536 207 N N 0.362 119.073 118.700 0.018 0.000 2.381 207 N HA 0.250 5.018 4.740 0.046 0.000 0.241 207 N C 0.235 175.770 175.510 0.040 0.000 1.279 207 N CA 0.046 53.115 53.050 0.031 0.000 0.896 207 N CB 1.794 40.297 38.487 0.026 0.000 1.118 207 N HN 0.124 nan 8.380 nan 0.000 0.438 208 V N -2.025 117.925 119.914 0.059 0.000 2.667 208 V HA 0.849 4.996 4.120 0.046 0.000 0.308 208 V C 0.861 176.992 176.094 0.062 0.000 1.048 208 V CA -0.864 61.483 62.300 0.079 0.000 0.928 208 V CB 1.150 33.045 31.823 0.120 0.000 1.004 208 V HN 0.606 nan 8.190 nan 0.000 0.444 209 G N 1.511 110.352 108.800 0.068 0.000 2.553 209 G HA2 0.272 4.260 3.960 0.046 0.000 0.278 209 G HA3 0.272 4.260 3.960 0.046 0.000 0.278 209 G C 0.237 175.169 174.900 0.053 0.000 1.349 209 G CA 0.073 45.208 45.100 0.058 0.000 1.037 209 G HN 0.787 nan 8.290 nan 0.000 0.508 210 D N -0.504 119.918 120.400 0.037 0.000 2.182 210 D HA -0.075 4.593 4.640 0.046 0.000 0.201 210 D C 1.927 178.245 176.300 0.030 0.000 0.986 210 D CA 1.181 55.192 54.000 0.017 0.000 0.847 210 D CB 0.210 41.002 40.800 -0.014 0.000 0.942 210 D HN 0.616 nan 8.370 nan 0.000 0.467 211 E N -1.204 119.030 120.200 0.058 0.000 2.481 211 E HA 0.277 4.655 4.350 0.046 0.000 0.198 211 E C 1.033 177.686 176.600 0.089 0.000 1.027 211 E CA 0.228 56.686 56.400 0.097 0.000 0.900 211 E CB 0.845 30.640 29.700 0.158 0.000 0.993 211 E HN 0.245 nan 8.360 nan 0.000 0.482 212 G N 1.010 109.856 108.800 0.077 0.000 2.176 212 G HA2 -0.230 3.757 3.960 0.046 0.000 0.232 212 G HA3 -0.230 3.757 3.960 0.046 0.000 0.232 212 G C 0.531 175.518 174.900 0.146 0.000 0.986 212 G CA -0.282 44.862 45.100 0.073 0.000 0.643 212 G HN 0.451 nan 8.290 nan 0.000 0.522 213 G N -0.346 108.546 108.800 0.154 0.000 2.539 213 G HA2 0.665 4.653 3.960 0.046 0.000 0.258 213 G HA3 0.665 4.653 3.960 0.046 0.000 0.258 213 G C 0.701 175.696 174.900 0.158 0.000 1.202 213 G CA 0.328 45.556 45.100 0.213 0.000 0.851 213 G HN 1.559 nan 8.290 nan 0.000 0.556 214 V N -1.334 118.647 119.914 0.112 0.000 2.924 214 V HA 0.652 4.800 4.120 0.046 0.000 0.305 214 V C 0.657 176.740 176.094 -0.019 0.000 1.073 214 V CA -0.132 62.176 62.300 0.014 0.000 1.098 214 V CB 1.292 33.077 31.823 -0.063 0.000 1.000 214 V HN 1.381 nan 8.190 nan 0.000 0.484 215 A N 3.725 126.517 122.820 -0.047 0.000 3.410 215 A HA 0.633 4.981 4.320 0.046 0.000 0.276 215 A C -1.936 175.578 177.584 -0.118 0.000 0.995 215 A CA -1.048 50.952 52.037 -0.061 0.000 0.934 215 A CB -0.290 18.709 19.000 -0.000 0.000 1.191 215 A HN 0.835 nan 8.150 nan 0.000 0.511 216 P HA 0.148 nan 4.420 nan 0.000 0.272 216 P C -0.680 176.455 177.300 -0.276 0.000 1.240 216 P CA -0.375 62.528 63.100 -0.328 0.000 0.791 216 P CB 0.578 31.822 31.700 -0.760 0.000 0.978 217 N N 1.248 119.838 118.700 -0.183 0.000 2.410 217 N HA 0.149 4.916 4.740 0.046 0.000 0.281 217 N C 0.032 175.477 175.510 -0.108 0.000 1.241 217 N CA 0.424 53.414 53.050 -0.099 0.000 0.998 217 N CB -0.684 37.793 38.487 -0.016 0.000 1.376 217 N HN 0.365 nan 8.380 nan 0.000 0.490 218 I N 1.393 121.873 120.570 -0.149 0.000 2.525 218 I HA 0.134 4.332 4.170 0.046 0.000 0.301 218 I C 1.254 177.333 176.117 -0.063 0.000 0.992 218 I CA -0.610 60.618 61.300 -0.121 0.000 1.162 218 I CB 1.835 39.703 38.000 -0.219 0.000 1.332 218 I HN 0.199 nan 8.210 nan 0.000 0.458 219 Q N 2.333 122.118 119.800 -0.026 0.000 2.394 219 Q HA 0.122 4.490 4.340 0.046 0.000 0.218 219 Q C 0.431 176.418 176.000 -0.021 0.000 0.907 219 Q CA 0.641 56.432 55.803 -0.019 0.000 0.919 219 Q CB 0.787 29.526 28.738 0.002 0.000 1.051 219 Q HN 0.843 nan 8.270 nan 0.000 0.538 220 T N -4.051 110.492 114.554 -0.019 0.000 2.896 220 T HA 0.681 5.059 4.350 0.046 0.000 0.297 220 T C 0.738 175.431 174.700 -0.011 0.000 1.108 220 T CA -0.205 61.892 62.100 -0.004 0.000 1.004 220 T CB 1.822 70.700 68.868 0.016 0.000 1.159 220 T HN -0.040 nan 8.240 nan 0.000 0.499 221 A N 0.683 123.530 122.820 0.045 0.000 1.972 221 A HA -0.001 4.347 4.320 0.046 0.000 0.219 221 A C 1.979 179.570 177.584 0.012 0.000 1.169 221 A CA 1.710 53.810 52.037 0.105 0.000 0.635 221 A CB -0.994 18.132 19.000 0.209 0.000 0.810 221 A HN 0.914 nan 8.150 nan 0.000 0.446 222 E N -0.314 119.916 120.200 0.050 0.000 2.072 222 E HA -0.158 4.219 4.350 0.046 0.000 0.191 222 E C 1.956 178.569 176.600 0.021 0.000 0.985 222 E CA 1.272 57.729 56.400 0.094 0.000 0.801 222 E CB -0.184 29.617 29.700 0.168 0.000 0.750 222 E HN 0.806 nan 8.360 nan 0.000 0.452 223 E N 0.287 120.484 120.200 -0.006 0.000 2.051 223 E HA -0.235 4.142 4.350 0.046 0.000 0.192 223 E C 1.988 178.530 176.600 -0.098 0.000 0.991 223 E CA 1.136 57.528 56.400 -0.013 0.000 0.799 223 E CB -0.121 29.581 29.700 0.005 0.000 0.748 223 E HN 0.249 nan 8.360 nan 0.000 0.449 224 A N 0.941 123.617 122.820 -0.238 0.000 1.883 224 A HA -0.165 4.183 4.320 0.046 0.000 0.217 224 A C 2.212 179.565 177.584 -0.384 0.000 1.186 224 A CA 1.365 53.128 52.037 -0.457 0.000 0.624 224 A CB -0.664 17.747 19.000 -0.981 0.000 0.822 224 A HN 0.324 nan 8.150 nan 0.000 0.444 225 L N -0.710 120.292 121.223 -0.368 0.000 2.156 225 L HA -0.118 4.250 4.340 0.046 0.000 0.208 225 L C 1.912 178.628 176.870 -0.255 0.000 1.095 225 L CA 1.022 55.580 54.840 -0.471 0.000 0.770 225 L CB -0.499 40.875 42.059 -1.142 0.000 0.914 225 L HN 0.272 nan 8.230 nan 0.000 0.439 226 D N 0.042 120.403 120.400 -0.065 0.000 2.144 226 D HA -0.178 4.490 4.640 0.046 0.000 0.199 226 D C 2.094 178.419 176.300 0.040 0.000 0.984 226 D CA 1.047 55.108 54.000 0.101 0.000 0.834 226 D CB -0.026 40.844 40.800 0.118 0.000 0.955 226 D HN 0.137 nan 8.370 nan 0.000 0.465 227 L N 0.660 121.876 121.223 -0.012 0.000 2.027 227 L HA -0.069 4.298 4.340 0.046 0.000 0.206 227 L C 2.178 179.041 176.870 -0.012 0.000 1.074 227 L CA 1.188 56.026 54.840 -0.003 0.000 0.745 227 L CB -0.312 41.736 42.059 -0.019 0.000 0.898 227 L HN -0.035 nan 8.230 nan 0.000 0.433 228 I N -1.768 118.777 120.570 -0.042 0.000 2.226 228 I HA -0.292 3.906 4.170 0.046 0.000 0.245 228 I C 2.316 178.450 176.117 0.028 0.000 1.100 228 I CA 1.148 62.440 61.300 -0.013 0.000 1.374 228 I CB -0.388 37.600 38.000 -0.020 0.000 1.057 228 I HN 0.055 nan 8.210 nan 0.000 0.413 229 V N 0.758 120.703 119.914 0.052 0.000 2.343 229 V HA -0.297 3.851 4.120 0.046 0.000 0.247 229 V C 2.087 178.220 176.094 0.064 0.000 1.051 229 V CA 1.975 64.329 62.300 0.091 0.000 1.036 229 V CB -0.688 31.237 31.823 0.170 0.000 0.654 229 V HN 0.404 nan 8.190 nan 0.000 0.451 230 D N 0.573 121.004 120.400 0.052 0.000 2.104 230 D HA -0.168 4.499 4.640 0.046 0.000 0.194 230 D C 2.236 178.550 176.300 0.024 0.000 0.994 230 D CA 1.814 55.834 54.000 0.034 0.000 0.830 230 D CB -0.401 40.416 40.800 0.028 0.000 0.959 230 D HN 0.452 nan 8.370 nan 0.000 0.452 231 A N 0.599 123.433 122.820 0.023 0.000 1.902 231 A HA -0.134 4.214 4.320 0.046 0.000 0.217 231 A C 2.416 180.021 177.584 0.036 0.000 1.181 231 A CA 0.908 52.957 52.037 0.021 0.000 0.623 231 A CB -0.728 18.279 19.000 0.012 0.000 0.818 231 A HN 0.203 nan 8.150 nan 0.000 0.443 232 I N -0.720 119.879 120.570 0.048 0.000 2.208 232 I HA -0.278 3.920 4.170 0.046 0.000 0.245 232 I C 2.586 178.725 176.117 0.037 0.000 1.097 232 I CA 1.883 63.223 61.300 0.067 0.000 1.363 232 I CB -0.211 37.831 38.000 0.071 0.000 1.051 232 I HN 0.344 nan 8.210 nan 0.000 0.413 233 K N 0.913 121.327 120.400 0.024 0.000 2.025 233 K HA -0.138 4.209 4.320 0.046 0.000 0.207 233 K C 2.261 178.846 176.600 -0.025 0.000 1.049 233 K CA 1.308 57.596 56.287 0.001 0.000 0.933 233 K CB -0.129 32.378 32.500 0.012 0.000 0.714 233 K HN 0.274 nan 8.250 nan 0.000 0.438 234 A N 1.097 123.908 122.820 -0.015 0.000 1.917 234 A HA -0.164 4.184 4.320 0.046 0.000 0.219 234 A C 2.225 179.777 177.584 -0.053 0.000 1.182 234 A CA 2.083 54.105 52.037 -0.025 0.000 0.633 234 A CB -0.779 18.216 19.000 -0.009 0.000 0.819 234 A HN 0.456 nan 8.150 nan 0.000 0.448 235 A N -1.829 120.958 122.820 -0.054 0.000 2.209 235 A HA 0.383 4.731 4.320 0.046 0.000 0.212 235 A C 1.792 179.128 177.584 -0.413 0.000 1.158 235 A CA 1.289 53.259 52.037 -0.111 0.000 0.742 235 A CB -1.053 17.982 19.000 0.058 0.000 0.790 235 A HN 2.046 nan 8.150 nan 0.000 0.472 236 G N -1.002 107.606 108.800 -0.319 0.000 2.212 236 G HA2 -0.213 3.775 3.960 0.046 0.000 0.255 236 G HA3 -0.213 3.775 3.960 0.046 0.000 0.255 236 G C 0.073 174.693 174.900 -0.467 0.000 1.062 236 G CA 0.371 45.263 45.100 -0.347 0.000 0.815 236 G HN 0.698 nan 8.290 nan 0.000 0.497 237 H N -0.009 119.062 119.070 0.002 0.000 2.492 237 H HA 0.211 4.795 4.556 0.046 0.000 0.264 237 H C 0.127 175.457 175.328 0.004 0.000 1.150 237 H CA -0.603 55.444 56.048 -0.002 0.000 0.962 237 H CB 0.375 30.130 29.762 -0.011 0.000 1.766 237 H HN 0.325 nan 8.280 nan 0.000 0.589 238 D N 0.754 121.195 120.400 0.068 0.000 2.533 238 D HA 0.141 4.809 4.640 0.046 0.000 0.236 238 D C 1.635 177.971 176.300 0.060 0.000 1.137 238 D CA 1.869 55.903 54.000 0.056 0.000 0.867 238 D CB 0.786 41.605 40.800 0.031 0.000 1.170 238 D HN 0.645 nan 8.370 nan 0.000 0.474 239 G N 2.806 111.640 108.800 0.057 0.000 2.299 239 G HA2 -0.316 3.672 3.960 0.046 0.000 0.237 239 G HA3 -0.316 3.672 3.960 0.046 0.000 0.237 239 G C 1.239 176.171 174.900 0.052 0.000 1.027 239 G CA 0.132 45.263 45.100 0.052 0.000 0.619 239 G HN 0.455 nan 8.290 nan 0.000 0.513 240 K N -0.017 120.418 120.400 0.058 0.000 2.367 240 K HA 0.398 4.746 4.320 0.046 0.000 0.194 240 K C 0.646 177.251 176.600 0.009 0.000 1.027 240 K CA 0.316 56.629 56.287 0.043 0.000 1.075 240 K CB 0.844 33.376 32.500 0.052 0.000 0.845 240 K HN 0.450 nan 8.250 nan 0.000 0.529 241 I N 2.184 122.762 120.570 0.014 0.000 2.418 241 I HA 0.265 4.462 4.170 0.046 0.000 0.287 241 I C 0.131 176.237 176.117 -0.018 0.000 1.008 241 I CA -0.848 60.436 61.300 -0.027 0.000 1.104 241 I CB 1.600 39.596 38.000 -0.007 0.000 1.264 241 I HN -0.252 nan 8.210 nan 0.000 0.438 242 K N 5.813 126.171 120.400 -0.070 0.000 2.288 242 K HA 0.716 5.064 4.320 0.046 0.000 0.234 242 K C -0.444 176.125 176.600 -0.052 0.000 1.037 242 K CA -0.829 55.434 56.287 -0.040 0.000 0.914 242 K CB 2.143 34.611 32.500 -0.053 0.000 1.197 242 K HN 0.427 nan 8.250 nan 0.000 0.471 243 I N -0.031 120.550 120.570 0.017 0.000 2.569 243 I HA 0.426 4.624 4.170 0.046 0.000 0.296 243 I C 0.243 176.421 176.117 0.101 0.000 1.028 243 I CA -0.862 60.468 61.300 0.050 0.000 1.082 243 I CB 2.301 40.350 38.000 0.082 0.000 1.264 243 I HN 0.550 nan 8.210 nan 0.000 0.429 244 G N 5.701 114.589 108.800 0.147 0.000 2.482 244 G HA2 0.800 4.788 3.960 0.046 0.000 0.317 244 G HA3 0.800 4.788 3.960 0.046 0.000 0.317 244 G C -1.168 173.727 174.900 -0.008 0.000 1.241 244 G CA -0.564 44.631 45.100 0.160 0.000 0.967 244 G HN 0.417 nan 8.290 nan 0.000 0.482 245 L N 0.801 121.947 121.223 -0.128 0.000 2.342 245 L HA 0.523 4.891 4.340 0.046 0.000 0.271 245 L C -1.105 175.611 176.870 -0.255 0.000 1.008 245 L CA -1.076 53.586 54.840 -0.296 0.000 0.818 245 L CB 2.465 44.267 42.059 -0.429 0.000 1.296 245 L HN 0.394 nan 8.230 nan 0.000 0.427 246 D N 0.317 120.565 120.400 -0.254 0.000 2.440 246 D HA 0.279 4.947 4.640 0.046 0.000 0.239 246 D C 0.303 176.483 176.300 -0.201 0.000 1.084 246 D CA -0.480 53.407 54.000 -0.188 0.000 0.843 246 D CB 1.688 42.434 40.800 -0.090 0.000 1.097 246 D HN 0.523 nan 8.370 nan 0.000 0.531 247 C N 3.206 122.369 119.300 -0.229 0.000 2.464 247 C HA 0.309 4.796 4.460 0.046 0.000 0.278 247 C C 1.598 176.563 174.990 -0.041 0.000 1.375 247 C CA 0.434 59.368 59.018 -0.139 0.000 1.761 247 C CB -1.394 26.213 27.740 -0.222 0.000 1.944 247 C HN 0.899 nan 8.230 nan 0.000 0.509 248 A N 1.454 124.200 122.820 -0.122 0.000 2.511 248 A HA -0.224 4.124 4.320 0.046 0.000 0.297 248 A C 1.627 179.016 177.584 -0.325 0.000 1.476 248 A CA 0.942 52.897 52.037 -0.137 0.000 0.757 248 A CB -1.708 17.267 19.000 -0.042 0.000 1.072 248 A HN 1.032 nan 8.150 nan 0.000 0.413 249 S N -0.801 114.590 115.700 -0.515 0.000 2.447 249 S HA -0.084 4.414 4.470 0.046 0.000 0.233 249 S C 1.742 175.808 174.600 -0.890 0.000 1.006 249 S CA 1.363 58.870 58.200 -1.154 0.000 0.957 249 S CB -0.381 62.347 63.200 -0.788 0.000 0.773 249 S HN 1.017 nan 8.310 nan 0.000 0.507 250 S N 2.212 117.649 115.700 -0.438 0.000 2.420 250 S HA -0.123 4.375 4.470 0.046 0.000 0.237 250 S C 1.698 176.121 174.600 -0.295 0.000 1.023 250 S CA 1.433 59.469 58.200 -0.274 0.000 0.991 250 S CB -0.387 62.719 63.200 -0.156 0.000 0.792 250 S HN 0.718 nan 8.310 nan 0.000 0.488 251 E N 0.356 120.314 120.200 -0.403 0.000 2.358 251 E HA -0.049 4.329 4.350 0.046 0.000 0.195 251 E C 0.824 177.093 176.600 -0.553 0.000 1.010 251 E CA 0.648 56.829 56.400 -0.366 0.000 0.856 251 E CB -0.072 29.461 29.700 -0.277 0.000 0.795 251 E HN 0.863 nan 8.360 nan 0.000 0.504 252 F N -1.948 117.669 119.950 -0.555 0.000 2.698 252 F HA 0.353 4.907 4.527 0.047 0.000 0.304 252 F C 0.028 175.633 175.800 -0.325 0.000 1.108 252 F CA -1.183 56.449 58.000 -0.614 0.000 1.263 252 F CB -0.197 38.340 39.000 -0.771 0.000 1.013 252 F HN -0.264 nan 8.300 nan 0.000 0.532 253 F N 3.863 123.534 119.950 -0.466 0.000 2.421 253 F HA 0.596 5.150 4.527 0.045 0.000 0.358 253 F C -0.341 175.240 175.800 -0.366 0.000 1.115 253 F CA -0.715 56.960 58.000 -0.543 0.000 1.160 253 F CB 0.455 39.126 39.000 -0.548 0.000 1.123 253 F HN -0.026 nan 8.300 nan 0.000 0.508 254 K N 4.669 124.579 120.400 -0.816 0.000 2.535 254 K HA 0.213 4.560 4.320 0.046 0.000 0.251 254 K C -0.856 175.495 176.600 -0.414 0.000 0.942 254 K CA -0.946 55.022 56.287 -0.531 0.000 0.798 254 K CB 1.858 34.125 32.500 -0.388 0.000 1.267 254 K HN 0.539 nan 8.250 nan 0.000 0.434 255 D N 1.661 121.879 120.400 -0.303 0.000 2.751 255 D HA -0.192 4.476 4.640 0.046 0.000 0.233 255 D C 0.677 176.846 176.300 -0.218 0.000 1.149 255 D CA 2.095 56.012 54.000 -0.138 0.000 0.682 255 D CB -1.011 39.835 40.800 0.077 0.000 1.068 255 D HN 1.016 nan 8.370 nan 0.000 0.429 256 G N -0.854 107.607 108.800 -0.565 0.000 2.162 256 G HA2 -0.341 3.646 3.960 0.046 0.000 0.260 256 G HA3 -0.341 3.646 3.960 0.046 0.000 0.260 256 G C 0.420 175.204 174.900 -0.194 0.000 0.976 256 G CA 0.893 45.792 45.100 -0.333 0.000 0.655 256 G HN 0.665 nan 8.290 nan 0.000 0.533 257 K N -1.432 118.735 120.400 -0.389 0.000 2.409 257 K HA 0.635 4.982 4.320 0.046 0.000 0.252 257 K C -1.341 175.108 176.600 -0.252 0.000 1.036 257 K CA -0.984 55.283 56.287 -0.033 0.000 0.871 257 K CB 1.531 34.187 32.500 0.259 0.000 1.374 257 K HN 0.052 nan 8.250 nan 0.000 0.459 258 Y N 0.477 120.889 120.300 0.185 0.000 2.328 258 Y HA 0.146 4.722 4.550 0.043 0.000 0.336 258 Y C -0.408 175.480 175.900 -0.020 0.000 0.960 258 Y CA -0.758 57.455 58.100 0.189 0.000 1.134 258 Y CB 1.398 40.059 38.460 0.335 0.000 1.166 258 Y HN 0.444 nan 8.280 nan 0.000 0.464 259 D N 4.178 124.470 120.400 -0.179 0.000 2.456 259 D HA 0.199 4.866 4.640 0.046 0.000 0.219 259 D C 0.389 176.558 176.300 -0.219 0.000 1.126 259 D CA 0.059 53.751 54.000 -0.513 0.000 0.890 259 D CB 0.725 40.853 40.800 -1.120 0.000 1.025 259 D HN 0.649 nan 8.370 nan 0.000 0.511 260 L N 2.063 123.167 121.223 -0.200 0.000 2.551 260 L HA 0.029 4.396 4.340 0.046 0.000 0.228 260 L C 0.993 177.793 176.870 -0.117 0.000 1.153 260 L CA 0.540 55.194 54.840 -0.310 0.000 0.851 260 L CB 0.105 42.008 42.059 -0.261 0.000 0.959 260 L HN 0.271 nan 8.230 nan 0.000 0.451 261 D N -0.656 119.726 120.400 -0.030 0.000 2.738 261 D HA -0.007 4.661 4.640 0.046 0.000 0.246 261 D C 1.464 177.765 176.300 0.001 0.000 1.270 261 D CA -0.368 53.625 54.000 -0.012 0.000 0.833 261 D CB 0.116 40.942 40.800 0.044 0.000 1.040 261 D HN 0.250 nan 8.370 nan 0.000 0.487 262 F N -0.047 119.819 119.950 -0.140 0.000 2.408 262 F HA 0.117 4.673 4.527 0.048 0.000 0.300 262 F C 1.487 177.258 175.800 -0.048 0.000 1.090 262 F CA 0.704 58.641 58.000 -0.106 0.000 1.427 262 F CB -0.244 38.699 39.000 -0.096 0.000 1.070 262 F HN -0.128 nan 8.300 nan 0.000 0.549 263 K N 0.374 120.343 120.400 -0.717 0.000 2.432 263 K HA -0.072 4.276 4.320 0.046 0.000 0.196 263 K C 0.308 176.768 176.600 -0.234 0.000 1.038 263 K CA 0.214 56.154 56.287 -0.578 0.000 0.986 263 K CB -0.338 31.789 32.500 -0.621 0.000 0.782 263 K HN 0.161 nan 8.250 nan 0.000 0.485 264 N N 1.472 120.091 118.700 -0.136 0.000 2.401 264 N HA 0.053 4.820 4.740 0.046 0.000 0.255 264 N C -2.176 173.339 175.510 0.009 0.000 1.110 264 N CA -2.052 50.971 53.050 -0.044 0.000 0.949 264 N CB 1.392 39.874 38.487 -0.009 0.000 1.110 264 N HN -0.202 nan 8.380 nan 0.000 0.490 265 P HA -0.091 nan 4.420 nan 0.000 0.218 265 P C -0.329 177.009 177.300 0.063 0.000 1.146 265 P CA 1.269 64.391 63.100 0.035 0.000 0.813 265 P CB 0.245 31.956 31.700 0.019 0.000 0.778 266 N N -0.915 117.819 118.700 0.056 0.000 2.699 266 N HA 0.078 4.846 4.740 0.046 0.000 0.317 266 N C -0.344 175.221 175.510 0.091 0.000 1.661 266 N CA 0.020 53.110 53.050 0.065 0.000 0.979 266 N CB 0.231 38.739 38.487 0.036 0.000 1.329 266 N HN -0.028 nan 8.380 nan 0.000 0.497 267 S N 0.869 116.662 115.700 0.155 0.000 2.552 267 S HA -0.086 4.411 4.470 0.046 0.000 0.289 267 S C 0.030 174.774 174.600 0.240 0.000 1.304 267 S CA -0.124 58.217 58.200 0.236 0.000 1.063 267 S CB 0.477 63.896 63.200 0.365 0.000 0.848 267 S HN 0.271 nan 8.310 nan 0.000 0.499 268 D N 3.673 124.179 120.400 0.177 0.000 2.359 268 D HA 0.166 4.834 4.640 0.046 0.000 0.250 268 D C 1.116 177.337 176.300 -0.131 0.000 1.264 268 D CA 0.077 54.096 54.000 0.032 0.000 0.911 268 D CB 0.479 41.294 40.800 0.025 0.000 1.056 268 D HN 0.525 nan 8.370 nan 0.000 0.499 269 K N 1.326 121.428 120.400 -0.497 0.000 2.173 269 K HA -0.139 4.209 4.320 0.046 0.000 0.207 269 K C 1.488 177.640 176.600 -0.746 0.000 1.046 269 K CA 1.052 56.565 56.287 -1.290 0.000 0.929 269 K CB 0.053 31.922 32.500 -1.051 0.000 0.720 269 K HN 0.311 nan 8.250 nan 0.000 0.453 270 S N 0.336 115.839 115.700 -0.328 0.000 2.555 270 S HA -0.063 4.435 4.470 0.046 0.000 0.230 270 S C 1.865 176.445 174.600 -0.032 0.000 0.978 270 S CA 1.327 59.437 58.200 -0.150 0.000 0.934 270 S CB 0.122 63.264 63.200 -0.097 0.000 0.766 270 S HN 0.458 nan 8.310 nan 0.000 0.533 271 K N -0.179 120.237 120.400 0.027 0.000 2.358 271 K HA 0.176 4.524 4.320 0.046 0.000 0.200 271 K C -0.138 176.646 176.600 0.306 0.000 1.030 271 K CA -0.292 56.081 56.287 0.143 0.000 1.097 271 K CB -0.279 32.301 32.500 0.134 0.000 0.862 271 K HN 0.292 nan 8.250 nan 0.000 0.534 272 W N 0.639 121.966 121.300 0.046 0.000 2.181 272 W HA 0.457 5.143 4.660 0.044 0.000 0.335 272 W C 0.311 176.888 176.519 0.097 0.000 1.310 272 W CA -1.198 56.192 57.345 0.074 0.000 1.226 272 W CB -0.152 29.340 29.460 0.054 0.000 1.155 272 W HN 0.079 nan 8.180 nan 0.000 0.565 273 L N 3.092 124.533 121.223 0.365 0.000 2.322 273 L HA 0.392 4.760 4.340 0.046 0.000 0.279 273 L C 1.080 178.168 176.870 0.363 0.000 1.036 273 L CA -0.946 54.063 54.840 0.283 0.000 0.807 273 L CB 1.153 43.329 42.059 0.196 0.000 1.226 273 L HN 0.436 nan 8.230 nan 0.000 0.433 274 T N -0.996 113.725 114.554 0.280 0.000 2.766 274 T HA 0.152 4.530 4.350 0.046 0.000 0.295 274 T C 1.395 176.284 174.700 0.315 0.000 1.024 274 T CA -0.065 62.216 62.100 0.303 0.000 1.018 274 T CB 1.329 70.318 68.868 0.202 0.000 1.002 274 T HN 0.715 nan 8.240 nan 0.000 0.532 275 G N 1.363 110.356 108.800 0.321 0.000 2.491 275 G HA2 -0.129 3.859 3.960 0.046 0.000 0.218 275 G HA3 -0.129 3.859 3.960 0.046 0.000 0.218 275 G C -0.839 174.123 174.900 0.103 0.000 1.180 275 G CA 0.823 46.015 45.100 0.152 0.000 0.774 275 G HN 0.671 nan 8.290 nan 0.000 0.562 276 P HA -0.066 nan 4.420 nan 0.000 0.216 276 P C 1.914 179.281 177.300 0.110 0.000 1.150 276 P CA 1.240 64.413 63.100 0.122 0.000 0.837 276 P CB -0.045 31.721 31.700 0.110 0.000 0.786 277 Q N -0.994 118.862 119.800 0.094 0.000 2.020 277 Q HA -0.160 4.208 4.340 0.046 0.000 0.202 277 Q C 2.106 178.094 176.000 -0.019 0.000 0.982 277 Q CA 1.094 56.933 55.803 0.059 0.000 0.838 277 Q CB -0.949 27.837 28.738 0.080 0.000 0.899 277 Q HN 0.139 nan 8.270 nan 0.000 0.423 278 L N 0.932 122.115 121.223 -0.068 0.000 2.042 278 L HA -0.174 4.194 4.340 0.046 0.000 0.210 278 L C 2.178 178.741 176.870 -0.512 0.000 1.076 278 L CA 2.195 56.829 54.840 -0.343 0.000 0.749 278 L CB -0.940 40.856 42.059 -0.439 0.000 0.893 278 L HN 0.164 nan 8.230 nan 0.000 0.432 279 A N -1.017 121.708 122.820 -0.159 0.000 1.978 279 A HA -0.254 4.094 4.320 0.046 0.000 0.220 279 A C 1.984 179.579 177.584 0.018 0.000 1.170 279 A CA 1.979 53.982 52.037 -0.057 0.000 0.636 279 A CB -0.846 18.334 19.000 0.300 0.000 0.810 279 A HN 0.542 nan 8.150 nan 0.000 0.448 280 D N -0.783 119.673 120.400 0.094 0.000 2.178 280 D HA -0.091 4.577 4.640 0.046 0.000 0.202 280 D C 1.802 178.148 176.300 0.077 0.000 0.974 280 D CA 1.037 55.141 54.000 0.172 0.000 0.841 280 D CB -0.253 40.618 40.800 0.118 0.000 0.953 280 D HN 0.403 nan 8.370 nan 0.000 0.478 281 L N -0.264 120.905 121.223 -0.091 0.000 2.027 281 L HA -0.187 4.181 4.340 0.046 0.000 0.206 281 L C 1.904 178.753 176.870 -0.035 0.000 1.074 281 L CA 1.565 56.336 54.840 -0.115 0.000 0.745 281 L CB -0.630 41.264 42.059 -0.274 0.000 0.898 281 L HN -0.010 nan 8.230 nan 0.000 0.433 282 Y N -0.449 119.781 120.300 -0.117 0.000 2.224 282 Y HA -0.221 4.355 4.550 0.044 0.000 0.289 282 Y C 2.862 178.765 175.900 0.005 0.000 1.146 282 Y CA 1.399 59.416 58.100 -0.138 0.000 1.182 282 Y CB -1.151 37.086 38.460 -0.371 0.000 0.983 282 Y HN 0.349 nan 8.280 nan 0.000 0.524 283 H N -1.310 117.938 119.070 0.297 0.000 2.353 283 H HA -0.145 4.437 4.556 0.044 0.000 0.300 283 H C 2.515 177.928 175.328 0.142 0.000 1.090 283 H CA 1.453 57.631 56.048 0.217 0.000 1.327 283 H CB -0.570 29.302 29.762 0.183 0.000 1.383 283 H HN 0.287 nan 8.280 nan 0.000 0.508 284 S N 0.279 116.120 115.700 0.234 0.000 2.348 284 S HA -0.096 4.401 4.470 0.046 0.000 0.221 284 S C 2.378 177.079 174.600 0.170 0.000 1.033 284 S CA 0.971 59.265 58.200 0.156 0.000 1.010 284 S CB -0.377 62.895 63.200 0.119 0.000 0.891 284 S HN 0.288 nan 8.310 nan 0.000 0.442 285 L N 0.893 122.251 121.223 0.226 0.000 2.013 285 L HA -0.202 4.166 4.340 0.046 0.000 0.212 285 L C 3.369 180.417 176.870 0.298 0.000 1.073 285 L CA 2.171 57.211 54.840 0.333 0.000 0.753 285 L CB -1.124 41.112 42.059 0.295 0.000 0.890 285 L HN 0.536 nan 8.230 nan 0.000 0.432 286 M N -0.851 118.884 119.600 0.226 0.000 2.149 286 M HA -0.176 4.332 4.480 0.046 0.000 0.261 286 M C 2.268 178.651 176.300 0.139 0.000 1.064 286 M CA 1.995 57.405 55.300 0.183 0.000 1.102 286 M CB -1.020 31.695 32.600 0.191 0.000 1.369 286 M HN 0.066 nan 8.290 nan 0.000 0.408 287 K N -0.452 120.017 120.400 0.116 0.000 2.262 287 K HA 0.093 4.441 4.320 0.046 0.000 0.200 287 K C 2.045 178.635 176.600 -0.016 0.000 1.049 287 K CA 0.860 57.178 56.287 0.052 0.000 0.979 287 K CB -0.034 32.495 32.500 0.047 0.000 0.773 287 K HN 0.706 nan 8.250 nan 0.000 0.474 288 R N -0.799 119.658 120.500 -0.072 0.000 2.254 288 R HA 0.080 4.448 4.340 0.046 0.000 0.195 288 R C 0.028 176.015 176.300 -0.523 0.000 0.957 288 R CA 0.442 56.337 56.100 -0.342 0.000 1.024 288 R CB 0.383 30.368 30.300 -0.526 0.000 0.952 288 R HN 0.022 nan 8.270 nan 0.000 0.484 289 Y N -0.212 120.126 120.300 0.065 0.000 2.553 289 Y HA 0.289 4.866 4.550 0.045 0.000 0.347 289 Y C -2.089 173.848 175.900 0.062 0.000 1.019 289 Y CA -3.134 55.005 58.100 0.066 0.000 1.032 289 Y CB 1.452 39.961 38.460 0.083 0.000 1.284 289 Y HN -0.158 nan 8.280 nan 0.000 0.466 290 P HA 0.181 nan 4.420 nan 0.000 0.225 290 P C -0.515 176.866 177.300 0.135 0.000 1.768 290 P CA 0.503 63.688 63.100 0.142 0.000 0.943 290 P CB -0.539 31.228 31.700 0.111 0.000 1.936 291 I N 1.420 122.081 120.570 0.151 0.000 2.416 291 I HA 0.022 4.219 4.170 0.046 0.000 0.288 291 I C 1.655 177.841 176.117 0.116 0.000 1.051 291 I CA -0.242 61.132 61.300 0.124 0.000 1.375 291 I CB 1.593 39.666 38.000 0.120 0.000 1.407 291 I HN -0.020 nan 8.210 nan 0.000 0.516 292 V N 1.429 121.427 119.914 0.140 0.000 3.432 292 V HA 0.361 4.508 4.120 0.046 0.000 0.298 292 V C 0.298 176.526 176.094 0.224 0.000 1.464 292 V CA -0.060 62.360 62.300 0.200 0.000 1.046 292 V CB 0.394 32.402 31.823 0.307 0.000 0.887 292 V HN 0.638 nan 8.190 nan 0.000 0.441 293 S N 0.183 115.971 115.700 0.146 0.000 2.562 293 S HA 0.767 5.264 4.470 0.046 0.000 0.274 293 S C -1.313 173.265 174.600 -0.037 0.000 1.160 293 S CA -0.471 57.767 58.200 0.064 0.000 0.933 293 S CB 1.596 64.814 63.200 0.029 0.000 1.100 293 S HN 0.352 nan 8.310 nan 0.000 0.468 294 I N 3.439 123.955 120.570 -0.090 0.000 2.447 294 I HA 0.443 4.640 4.170 0.046 0.000 0.287 294 I C -0.218 175.780 176.117 -0.199 0.000 1.023 294 I CA -0.538 60.642 61.300 -0.200 0.000 1.083 294 I CB 1.962 39.784 38.000 -0.296 0.000 1.245 294 I HN 0.615 nan 8.210 nan 0.000 0.434 295 E N 5.749 125.816 120.200 -0.222 0.000 2.179 295 E HA 0.176 4.554 4.350 0.046 0.000 0.275 295 E C -0.884 175.588 176.600 -0.213 0.000 0.945 295 E CA -0.441 55.869 56.400 -0.149 0.000 0.792 295 E CB 0.987 30.618 29.700 -0.115 0.000 1.125 295 E HN 0.522 nan 8.360 nan 0.000 0.397 296 D N 4.138 124.483 120.400 -0.092 0.000 2.697 296 D HA -0.146 4.522 4.640 0.046 0.000 0.235 296 D C -1.828 174.114 176.300 -0.597 0.000 1.167 296 D CA 0.509 54.418 54.000 -0.153 0.000 0.656 296 D CB -0.474 40.309 40.800 -0.029 0.000 1.025 296 D HN 0.471 nan 8.370 nan 0.000 0.419 297 P HA -0.110 nan 4.420 nan 0.000 0.222 297 P C 0.337 176.638 177.300 -1.665 0.000 1.147 297 P CA 1.033 63.294 63.100 -1.399 0.000 0.790 297 P CB 0.248 30.925 31.700 -1.705 0.000 0.780 298 F N -0.697 118.608 119.950 -1.075 0.000 2.640 298 F HA 0.625 5.187 4.527 0.058 0.000 0.324 298 F C 0.729 176.372 175.800 -0.261 0.000 1.077 298 F CA -1.545 56.014 58.000 -0.736 0.000 0.965 298 F CB 0.375 38.856 39.000 -0.865 0.000 1.351 298 F HN -0.225 nan 8.300 nan 0.000 0.487 299 A N 0.137 122.975 122.820 0.029 0.000 2.346 299 A HA 0.266 4.614 4.320 0.046 0.000 0.252 299 A C 0.964 178.527 177.584 -0.035 0.000 1.089 299 A CA -0.280 51.631 52.037 -0.210 0.000 0.797 299 A CB -0.003 18.441 19.000 -0.926 0.000 1.047 299 A HN 0.928 nan 8.150 nan 0.000 0.494 300 E N -0.184 119.944 120.200 -0.121 0.000 2.333 300 E HA -0.134 4.243 4.350 0.046 0.000 0.198 300 E C -0.186 176.191 176.600 -0.373 0.000 1.007 300 E CA 1.359 57.659 56.400 -0.166 0.000 0.845 300 E CB 0.093 29.761 29.700 -0.054 0.000 0.766 300 E HN 0.605 nan 8.360 nan 0.000 0.507 301 D N -0.193 120.007 120.400 -0.334 0.000 2.539 301 D HA -0.020 4.647 4.640 0.046 0.000 0.232 301 D C -0.289 175.821 176.300 -0.317 0.000 1.256 301 D CA 0.029 53.801 54.000 -0.380 0.000 0.810 301 D CB 0.425 41.233 40.800 0.014 0.000 1.090 301 D HN -0.054 nan 8.370 nan 0.000 0.519 302 D N 0.041 120.272 120.400 -0.282 0.000 2.801 302 D HA 0.004 4.672 4.640 0.046 0.000 0.232 302 D C 1.007 177.355 176.300 0.080 0.000 1.128 302 D CA -0.289 53.657 54.000 -0.091 0.000 1.003 302 D CB -0.407 40.267 40.800 -0.211 0.000 1.110 302 D HN 0.130 nan 8.370 nan 0.000 0.477 303 W N 0.910 122.246 121.300 0.059 0.000 2.321 303 W HA -0.219 4.471 4.660 0.049 0.000 0.306 303 W C 2.601 179.120 176.519 0.001 0.000 1.217 303 W CA 1.682 59.033 57.345 0.011 0.000 1.257 303 W CB -0.381 29.046 29.460 -0.056 0.000 1.145 303 W HN 0.374 nan 8.180 nan 0.000 0.509 304 E N 0.313 120.600 120.200 0.147 0.000 2.106 304 E HA -0.057 4.321 4.350 0.046 0.000 0.192 304 E C 1.909 178.258 176.600 -0.418 0.000 0.984 304 E CA 1.635 57.924 56.400 -0.185 0.000 0.806 304 E CB -1.102 28.518 29.700 -0.132 0.000 0.750 304 E HN 0.311 nan 8.360 nan 0.000 0.458 305 A N -0.100 122.593 122.820 -0.211 0.000 1.908 305 A HA -0.062 4.286 4.320 0.046 0.000 0.218 305 A C 2.193 179.445 177.584 -0.553 0.000 1.181 305 A CA 1.575 53.311 52.037 -0.502 0.000 0.627 305 A CB -0.818 17.773 19.000 -0.683 0.000 0.818 305 A HN 0.694 nan 8.150 nan 0.000 0.445 306 W N 0.522 121.646 121.300 -0.293 0.000 2.354 306 W HA -0.108 4.575 4.660 0.038 0.000 0.315 306 W C 2.871 179.465 176.519 0.125 0.000 1.206 306 W CA 1.722 59.085 57.345 0.029 0.000 1.290 306 W CB -0.705 28.798 29.460 0.071 0.000 1.152 306 W HN 0.268 nan 8.180 nan 0.000 0.489 307 S N -1.061 114.805 115.700 0.277 0.000 2.368 307 S HA -0.231 4.267 4.470 0.046 0.000 0.225 307 S C 1.296 176.059 174.600 0.272 0.000 1.030 307 S CA 1.698 60.040 58.200 0.236 0.000 0.999 307 S CB -0.816 62.458 63.200 0.122 0.000 0.844 307 S HN 0.460 nan 8.310 nan 0.000 0.459 308 H N -0.791 118.390 119.070 0.185 0.000 2.357 308 H HA -0.009 4.559 4.556 0.020 0.000 0.301 308 H C 1.975 177.427 175.328 0.207 0.000 1.082 308 H CA 1.323 57.460 56.048 0.148 0.000 1.342 308 H CB -0.147 29.663 29.762 0.081 0.000 1.389 308 H HN 0.360 nan 8.280 nan 0.000 0.511 309 F N 0.904 120.951 119.950 0.161 0.000 2.146 309 F HA -0.169 4.383 4.527 0.042 0.000 0.298 309 F C 2.149 178.074 175.800 0.208 0.000 1.096 309 F CA 0.754 58.868 58.000 0.190 0.000 1.275 309 F CB -0.540 38.609 39.000 0.248 0.000 1.008 309 F HN 0.040 nan 8.300 nan 0.000 0.480 310 F N 1.683 121.692 119.950 0.099 0.000 2.095 310 F HA -0.217 4.334 4.527 0.040 0.000 0.298 310 F C 2.249 177.983 175.800 -0.109 0.000 1.104 310 F CA 2.084 60.056 58.000 -0.047 0.000 1.232 310 F CB -0.664 38.397 39.000 0.101 0.000 0.987 310 F HN -0.120 nan 8.300 nan 0.000 0.475 311 K N -0.790 119.586 120.400 -0.040 0.000 2.173 311 K HA -0.220 4.128 4.320 0.046 0.000 0.207 311 K C 1.864 178.327 176.600 -0.229 0.000 1.046 311 K CA 1.999 58.224 56.287 -0.104 0.000 0.929 311 K CB -0.610 31.923 32.500 0.055 0.000 0.720 311 K HN 0.532 nan 8.250 nan 0.000 0.453 312 T N -3.078 111.330 114.554 -0.245 0.000 3.022 312 T HA 0.293 4.671 4.350 0.046 0.000 0.250 312 T C 1.863 176.433 174.700 -0.217 0.000 1.060 312 T CA 0.275 62.274 62.100 -0.170 0.000 1.013 312 T CB 0.410 69.303 68.868 0.042 0.000 0.982 312 T HN 0.113 nan 8.240 nan 0.000 0.508 313 A N 1.788 124.275 122.820 -0.556 0.000 1.872 313 A HA 0.461 4.809 4.320 0.046 0.000 0.214 313 A C 2.392 179.797 177.584 -0.299 0.000 1.187 313 A CA 1.296 52.985 52.037 -0.580 0.000 0.614 313 A CB -1.484 16.999 19.000 -0.862 0.000 0.826 313 A HN 1.459 nan 8.150 nan 0.000 0.442 314 G N -0.994 107.591 108.800 -0.358 0.000 2.166 314 G HA2 -0.259 3.729 3.960 0.046 0.000 0.260 314 G HA3 -0.259 3.729 3.960 0.046 0.000 0.260 314 G C 0.257 175.040 174.900 -0.195 0.000 0.986 314 G CA 0.933 45.889 45.100 -0.240 0.000 0.683 314 G HN 1.668 nan 8.290 nan 0.000 0.527 315 I N -4.365 116.070 120.570 -0.224 0.000 3.095 315 I HA 0.688 4.885 4.170 0.046 0.000 0.310 315 I C 0.003 176.009 176.117 -0.185 0.000 1.196 315 I CA -1.539 59.667 61.300 -0.157 0.000 0.985 315 I CB 1.568 39.536 38.000 -0.053 0.000 1.250 315 I HN 0.074 nan 8.210 nan 0.000 0.446 316 Q N 2.915 122.610 119.800 -0.175 0.000 2.269 316 Q HA 0.165 4.533 4.340 0.046 0.000 0.300 316 Q C -1.325 174.660 176.000 -0.025 0.000 1.070 316 Q CA 0.244 55.962 55.803 -0.142 0.000 0.957 316 Q CB 0.569 29.273 28.738 -0.057 0.000 1.131 316 Q HN 0.513 nan 8.270 nan 0.000 0.377 317 I N 5.283 125.880 120.570 0.045 0.000 2.406 317 I HA 0.307 4.505 4.170 0.046 0.000 0.290 317 I C -0.493 175.640 176.117 0.026 0.000 0.999 317 I CA -0.699 60.658 61.300 0.095 0.000 1.124 317 I CB 1.468 39.656 38.000 0.314 0.000 1.289 317 I HN 0.427 nan 8.210 nan 0.000 0.441 318 V N 5.287 125.221 119.914 0.032 0.000 2.459 318 V HA 0.681 4.829 4.120 0.046 0.000 0.295 318 V C 0.418 176.596 176.094 0.140 0.000 1.029 318 V CA -0.749 61.554 62.300 0.006 0.000 0.874 318 V CB 1.712 33.504 31.823 -0.051 0.000 0.985 318 V HN 0.858 nan 8.190 nan 0.000 0.438 319 A N 2.761 125.620 122.820 0.066 0.000 2.274 319 A HA 0.651 4.999 4.320 0.046 0.000 0.309 319 A C 0.177 177.776 177.584 0.025 0.000 1.226 319 A CA -0.201 51.855 52.037 0.031 0.000 0.853 319 A CB 0.974 19.874 19.000 -0.166 0.000 1.146 319 A HN 0.902 nan 8.150 nan 0.000 0.518 320 D N 1.519 121.941 120.400 0.037 0.000 3.137 320 D HA 0.037 4.705 4.640 0.046 0.000 0.236 320 D C 1.571 177.863 176.300 -0.014 0.000 1.557 320 D CA 0.470 54.480 54.000 0.016 0.000 1.305 320 D CB 0.088 40.903 40.800 0.025 0.000 1.065 320 D HN 0.400 nan 8.370 nan 0.000 0.290 321 R N -0.109 120.387 120.500 -0.005 0.000 2.235 321 R HA 0.129 4.496 4.340 0.046 0.000 0.213 321 R C 2.117 178.363 176.300 -0.090 0.000 1.059 321 R CA 0.365 56.451 56.100 -0.024 0.000 0.997 321 R CB -0.169 30.123 30.300 -0.013 0.000 0.884 321 R HN 0.209 nan 8.270 nan 0.000 0.462 322 L N 0.309 121.396 121.223 -0.226 0.000 2.093 322 L HA -0.138 4.230 4.340 0.046 0.000 0.208 322 L C 1.888 178.535 176.870 -0.372 0.000 1.085 322 L CA 2.024 56.544 54.840 -0.532 0.000 0.755 322 L CB -0.182 41.211 42.059 -1.110 0.000 0.904 322 L HN 0.220 nan 8.230 nan 0.000 0.435 323 T N -4.438 109.988 114.554 -0.213 0.000 2.990 323 T HA 0.113 4.490 4.350 0.046 0.000 0.249 323 T C 0.981 175.647 174.700 -0.057 0.000 1.039 323 T CA 0.412 62.450 62.100 -0.103 0.000 1.036 323 T CB -0.471 68.377 68.868 -0.034 0.000 0.994 323 T HN 0.520 nan 8.240 nan 0.000 0.489 324 V N 0.734 120.626 119.914 -0.037 0.000 4.931 324 V HA -0.272 3.876 4.120 0.046 0.000 0.254 324 V C 0.445 176.534 176.094 -0.008 0.000 0.620 324 V CA 0.868 63.165 62.300 -0.005 0.000 0.715 324 V CB -3.546 28.295 31.823 0.030 0.000 0.589 324 V HN 0.762 nan 8.190 nan 0.000 0.982 325 T N -1.423 113.122 114.554 -0.014 0.000 4.040 325 T HA -0.265 4.112 4.350 0.046 0.000 0.341 325 T C 0.229 174.911 174.700 -0.031 0.000 0.758 325 T CA 1.555 63.644 62.100 -0.018 0.000 1.893 325 T CB -1.593 67.273 68.868 -0.003 0.000 1.886 325 T HN 1.364 nan 8.240 nan 0.000 0.833 326 N N 0.740 119.415 118.700 -0.041 0.000 2.446 326 N HA 0.321 5.088 4.740 0.046 0.000 0.265 326 N C -1.870 173.596 175.510 -0.074 0.000 0.975 326 N CA -2.361 50.660 53.050 -0.047 0.000 0.928 326 N CB 2.144 40.610 38.487 -0.036 0.000 1.160 326 N HN -0.097 nan 8.380 nan 0.000 0.495 327 P HA -0.132 nan 4.420 nan 0.000 0.217 327 P C 0.660 177.890 177.300 -0.117 0.000 1.148 327 P CA 1.602 64.636 63.100 -0.111 0.000 0.828 327 P CB 0.466 32.110 31.700 -0.094 0.000 0.783 328 K N -0.751 119.593 120.400 -0.093 0.000 2.057 328 K HA -0.058 4.290 4.320 0.046 0.000 0.206 328 K C 2.203 178.739 176.600 -0.105 0.000 1.050 328 K CA 1.011 57.240 56.287 -0.097 0.000 0.935 328 K CB -0.190 32.264 32.500 -0.076 0.000 0.715 328 K HN 0.055 nan 8.250 nan 0.000 0.439 329 R N 0.804 121.255 120.500 -0.081 0.000 2.090 329 R HA 0.019 4.386 4.340 0.046 0.000 0.228 329 R C 2.314 178.600 176.300 -0.024 0.000 1.110 329 R CA 0.985 57.070 56.100 -0.026 0.000 0.973 329 R CB -0.559 29.727 30.300 -0.024 0.000 0.869 329 R HN 0.252 nan 8.270 nan 0.000 0.440 330 I N 1.219 121.727 120.570 -0.103 0.000 2.208 330 I HA -0.275 3.923 4.170 0.046 0.000 0.245 330 I C 2.639 178.583 176.117 -0.289 0.000 1.097 330 I CA 1.419 62.590 61.300 -0.215 0.000 1.363 330 I CB -0.534 37.290 38.000 -0.294 0.000 1.051 330 I HN 0.095 nan 8.210 nan 0.000 0.413 331 A N 0.493 123.171 122.820 -0.236 0.000 1.883 331 A HA -0.236 4.112 4.320 0.046 0.000 0.217 331 A C 2.396 179.849 177.584 -0.217 0.000 1.186 331 A CA 2.631 54.529 52.037 -0.230 0.000 0.624 331 A CB -1.175 17.716 19.000 -0.183 0.000 0.822 331 A HN 0.408 nan 8.150 nan 0.000 0.444 332 T N 0.298 114.717 114.554 -0.227 0.000 2.708 332 T HA -0.034 4.343 4.350 0.046 0.000 0.266 332 T C 2.233 176.770 174.700 -0.272 0.000 1.037 332 T CA 1.702 63.590 62.100 -0.353 0.000 1.146 332 T CB -0.515 68.005 68.868 -0.581 0.000 0.865 332 T HN 0.623 nan 8.240 nan 0.000 0.435 333 A N 0.979 123.785 122.820 -0.022 0.000 1.902 333 A HA -0.033 4.314 4.320 0.046 0.000 0.217 333 A C 2.296 179.998 177.584 0.196 0.000 1.181 333 A CA 1.259 53.448 52.037 0.253 0.000 0.623 333 A CB -0.803 18.427 19.000 0.384 0.000 0.818 333 A HN 0.520 nan 8.150 nan 0.000 0.443 334 I N -0.684 119.870 120.570 -0.026 0.000 2.179 334 I HA -0.225 3.973 4.170 0.046 0.000 0.242 334 I C 2.652 178.762 176.117 -0.013 0.000 1.088 334 I CA 1.591 62.861 61.300 -0.050 0.000 1.357 334 I CB -0.246 37.552 38.000 -0.337 0.000 1.051 334 I HN 0.417 nan 8.210 nan 0.000 0.409 335 E N 1.685 121.836 120.200 -0.082 0.000 2.077 335 E HA -0.235 4.143 4.350 0.046 0.000 0.193 335 E C 1.749 178.323 176.600 -0.043 0.000 0.989 335 E CA 1.403 57.756 56.400 -0.078 0.000 0.800 335 E CB 0.063 29.684 29.700 -0.132 0.000 0.746 335 E HN 0.448 nan 8.360 nan 0.000 0.452 336 K N 0.505 120.878 120.400 -0.046 0.000 2.444 336 K HA 0.049 4.397 4.320 0.046 0.000 0.193 336 K C 0.027 176.678 176.600 0.084 0.000 1.024 336 K CA -0.034 56.255 56.287 0.003 0.000 1.077 336 K CB 0.157 32.641 32.500 -0.027 0.000 0.833 336 K HN 0.029 nan 8.250 nan 0.000 0.517 337 K N -0.143 120.305 120.400 0.080 0.000 3.311 337 K HA -0.255 4.093 4.320 0.046 0.000 0.270 337 K C 0.558 177.139 176.600 -0.032 0.000 0.927 337 K CA 0.198 56.509 56.287 0.041 0.000 0.706 337 K CB -1.183 31.393 32.500 0.128 0.000 1.418 337 K HN 0.357 nan 8.250 nan 0.000 0.459 338 A N -0.155 122.677 122.820 0.019 0.000 2.030 338 A HA 0.453 4.801 4.320 0.046 0.000 0.215 338 A C 0.825 178.409 177.584 -0.000 0.000 1.164 338 A CA 1.292 53.411 52.037 0.137 0.000 0.697 338 A CB 0.325 19.453 19.000 0.214 0.000 0.827 338 A HN 0.650 nan 8.150 nan 0.000 0.457 339 A N -0.610 121.909 122.820 -0.503 0.000 2.515 339 A HA 0.570 4.918 4.320 0.046 0.000 0.299 339 A C -1.402 175.254 177.584 -1.547 0.000 1.179 339 A CA 0.227 51.795 52.037 -0.781 0.000 0.656 339 A CB 0.444 19.216 19.000 -0.379 0.000 1.306 339 A HN 0.269 nan 8.150 nan 0.000 0.459 340 D N -1.351 118.335 120.400 -1.189 0.000 2.692 340 D HA 0.553 5.220 4.640 0.046 0.000 0.290 340 D C -0.316 175.504 176.300 -0.800 0.000 1.455 340 D CA 0.677 53.904 54.000 -1.289 0.000 0.796 340 D CB 0.448 41.122 40.800 -0.211 0.000 1.131 340 D HN 1.278 nan 8.370 nan 0.000 0.467 341 A N 0.070 122.379 122.820 -0.851 0.000 2.566 341 A HA 0.582 4.929 4.320 0.046 0.000 0.297 341 A C -1.974 175.581 177.584 -0.049 0.000 1.059 341 A CA -0.922 51.002 52.037 -0.187 0.000 0.691 341 A CB 1.393 20.383 19.000 -0.017 0.000 1.282 341 A HN 0.182 nan 8.150 nan 0.000 0.401 342 L N 1.727 123.077 121.223 0.212 0.000 2.289 342 L HA 0.743 5.111 4.340 0.046 0.000 0.285 342 L C -0.857 176.049 176.870 0.060 0.000 1.049 342 L CA -0.609 54.345 54.840 0.189 0.000 0.804 342 L CB 1.267 43.418 42.059 0.153 0.000 1.195 342 L HN 0.686 nan 8.230 nan 0.000 0.428 343 L N 5.896 127.142 121.223 0.039 0.000 2.260 343 L HA 0.420 4.788 4.340 0.046 0.000 0.289 343 L C -0.777 176.108 176.870 0.025 0.000 1.057 343 L CA 0.170 55.021 54.840 0.017 0.000 0.811 343 L CB 0.846 42.912 42.059 0.011 0.000 1.184 343 L HN 0.699 nan 8.230 nan 0.000 0.429 344 L N 6.165 127.405 121.223 0.028 0.000 2.255 344 L HA 0.450 4.818 4.340 0.046 0.000 0.289 344 L C -0.723 176.178 176.870 0.052 0.000 1.046 344 L CA -0.354 54.505 54.840 0.030 0.000 0.816 344 L CB 0.177 42.251 42.059 0.024 0.000 1.197 344 L HN 0.619 nan 8.230 nan 0.000 0.427 345 K N 4.479 124.905 120.400 0.044 0.000 2.507 345 K HA 0.185 4.532 4.320 0.046 0.000 0.253 345 K C 0.920 177.543 176.600 0.039 0.000 0.969 345 K CA -0.433 55.884 56.287 0.051 0.000 0.908 345 K CB 1.970 34.492 32.500 0.037 0.000 1.127 345 K HN 0.611 nan 8.250 nan 0.000 0.437 346 V N 0.370 120.315 119.914 0.053 0.000 2.392 346 V HA -0.280 3.868 4.120 0.046 0.000 0.249 346 V C 1.633 177.726 176.094 -0.002 0.000 1.059 346 V CA 1.992 64.311 62.300 0.030 0.000 1.051 346 V CB -0.528 31.314 31.823 0.032 0.000 0.658 346 V HN 0.856 nan 8.190 nan 0.000 0.455 347 N N 0.182 118.879 118.700 -0.005 0.000 2.467 347 N HA -0.117 4.650 4.740 0.046 0.000 0.184 347 N C 1.710 177.211 175.510 -0.016 0.000 1.106 347 N CA 1.077 54.114 53.050 -0.021 0.000 0.892 347 N CB -0.225 38.243 38.487 -0.031 0.000 0.969 347 N HN 0.689 nan 8.380 nan 0.000 0.454 348 Q N -0.278 119.519 119.800 -0.005 0.000 2.224 348 Q HA 0.006 4.374 4.340 0.046 0.000 0.203 348 Q C 1.266 177.264 176.000 -0.003 0.000 0.970 348 Q CA 1.043 56.845 55.803 -0.002 0.000 0.865 348 Q CB 0.159 28.900 28.738 0.005 0.000 0.922 348 Q HN 0.396 nan 8.270 nan 0.000 0.445 349 I N -2.709 117.857 120.570 -0.007 0.000 4.124 349 I HA 0.216 4.413 4.170 0.046 0.000 0.311 349 I C 1.034 177.142 176.117 -0.014 0.000 1.259 349 I CA 1.206 62.500 61.300 -0.009 0.000 1.315 349 I CB 1.194 39.187 38.000 -0.010 0.000 1.223 349 I HN 0.164 nan 8.210 nan 0.000 0.441 350 G N 0.468 109.256 108.800 -0.019 0.000 2.218 350 G HA2 -0.192 3.796 3.960 0.046 0.000 0.216 350 G HA3 -0.192 3.796 3.960 0.046 0.000 0.216 350 G C 0.488 175.370 174.900 -0.031 0.000 0.994 350 G CA 0.307 45.390 45.100 -0.028 0.000 0.637 350 G HN 0.720 nan 8.290 nan 0.000 0.505 351 T N -2.262 112.279 114.554 -0.020 0.000 2.896 351 T HA 0.671 5.048 4.350 0.046 0.000 0.297 351 T C 0.964 175.659 174.700 -0.009 0.000 1.108 351 T CA -0.000 62.090 62.100 -0.016 0.000 1.004 351 T CB 2.044 70.916 68.868 0.007 0.000 1.159 351 T HN 0.903 nan 8.240 nan 0.000 0.499 352 L N 1.599 122.818 121.223 -0.006 0.000 2.056 352 L HA 0.096 4.463 4.340 0.046 0.000 0.207 352 L C 2.549 179.447 176.870 0.046 0.000 1.078 352 L CA 1.930 56.789 54.840 0.032 0.000 0.749 352 L CB -1.236 40.856 42.059 0.054 0.000 0.901 352 L HN 0.838 nan 8.230 nan 0.000 0.433 353 S N -0.238 115.484 115.700 0.037 0.000 2.359 353 S HA -0.230 4.267 4.470 0.046 0.000 0.224 353 S C 1.793 176.401 174.600 0.014 0.000 1.035 353 S CA 1.761 59.978 58.200 0.029 0.000 1.018 353 S CB -0.354 62.864 63.200 0.030 0.000 0.876 353 S HN 0.574 nan 8.310 nan 0.000 0.448 354 E N 0.810 121.015 120.200 0.007 0.000 2.106 354 E HA -0.065 4.313 4.350 0.046 0.000 0.192 354 E C 2.297 178.892 176.600 -0.009 0.000 0.984 354 E CA 1.167 57.563 56.400 -0.007 0.000 0.806 354 E CB -0.128 29.566 29.700 -0.010 0.000 0.750 354 E HN 0.342 nan 8.360 nan 0.000 0.458 355 S N 0.890 116.594 115.700 0.007 0.000 2.368 355 S HA -0.130 4.368 4.470 0.046 0.000 0.225 355 S C 2.039 176.645 174.600 0.011 0.000 1.030 355 S CA 0.801 59.010 58.200 0.014 0.000 0.999 355 S CB -0.154 63.074 63.200 0.047 0.000 0.844 355 S HN 0.193 nan 8.310 nan 0.000 0.459 356 I N 1.194 121.779 120.570 0.026 0.000 2.226 356 I HA -0.203 3.994 4.170 0.046 0.000 0.245 356 I C 2.495 178.609 176.117 -0.005 0.000 1.100 356 I CA 1.180 62.495 61.300 0.026 0.000 1.374 356 I CB -0.198 37.824 38.000 0.036 0.000 1.057 356 I HN 0.171 nan 8.210 nan 0.000 0.413 357 K N 1.411 121.800 120.400 -0.017 0.000 2.057 357 K HA -0.137 4.211 4.320 0.046 0.000 0.207 357 K C 2.062 178.615 176.600 -0.078 0.000 1.049 357 K CA 1.597 57.860 56.287 -0.040 0.000 0.931 357 K CB -0.353 32.125 32.500 -0.037 0.000 0.714 357 K HN 0.284 nan 8.250 nan 0.000 0.440 358 A N 0.614 123.385 122.820 -0.082 0.000 1.883 358 A HA -0.151 4.197 4.320 0.046 0.000 0.217 358 A C 2.399 179.874 177.584 -0.182 0.000 1.186 358 A CA 2.303 54.268 52.037 -0.120 0.000 0.624 358 A CB -1.236 17.713 19.000 -0.085 0.000 0.822 358 A HN 0.442 nan 8.150 nan 0.000 0.444 359 A N -0.989 121.726 122.820 -0.175 0.000 1.902 359 A HA -0.200 4.148 4.320 0.046 0.000 0.217 359 A C 2.133 179.485 177.584 -0.388 0.000 1.181 359 A CA 1.689 53.520 52.037 -0.342 0.000 0.623 359 A CB -0.578 18.302 19.000 -0.200 0.000 0.818 359 A HN 0.668 nan 8.150 nan 0.000 0.443 360 Q N -0.445 119.282 119.800 -0.121 0.000 2.084 360 Q HA -0.180 4.188 4.340 0.046 0.000 0.202 360 Q C 1.432 177.392 176.000 -0.067 0.000 0.978 360 Q CA 1.462 57.265 55.803 -0.000 0.000 0.844 360 Q CB -0.229 28.525 28.738 0.026 0.000 0.898 360 Q HN 0.575 nan 8.270 nan 0.000 0.426 361 D N -0.122 120.191 120.400 -0.146 0.000 2.178 361 D HA -0.092 4.576 4.640 0.046 0.000 0.201 361 D C 1.856 177.975 176.300 -0.301 0.000 0.980 361 D CA 0.928 54.808 54.000 -0.200 0.000 0.842 361 D CB -0.058 40.608 40.800 -0.223 0.000 0.948 361 D HN 0.059 nan 8.370 nan 0.000 0.472 362 S N 0.163 115.650 115.700 -0.355 0.000 2.335 362 S HA -0.079 4.419 4.470 0.046 0.000 0.217 362 S C 1.739 176.258 174.600 -0.136 0.000 1.032 362 S CA 0.488 58.456 58.200 -0.388 0.000 0.985 362 S CB -0.358 62.643 63.200 -0.333 0.000 0.896 362 S HN 0.146 nan 8.310 nan 0.000 0.445 363 F N 2.270 122.224 119.950 0.007 0.000 2.154 363 F HA -0.087 4.468 4.527 0.047 0.000 0.301 363 F C 2.608 178.409 175.800 0.002 0.000 1.087 363 F CA 0.324 58.342 58.000 0.031 0.000 1.274 363 F CB -1.331 37.677 39.000 0.013 0.000 1.009 363 F HN 0.188 nan 8.300 nan 0.000 0.485 364 A N -0.183 122.712 122.820 0.124 0.000 1.978 364 A HA -0.013 4.335 4.320 0.046 0.000 0.220 364 A C 2.278 179.868 177.584 0.009 0.000 1.170 364 A CA 1.738 53.797 52.037 0.037 0.000 0.636 364 A CB -1.100 17.886 19.000 -0.023 0.000 0.810 364 A HN 0.288 nan 8.150 nan 0.000 0.448 365 A N -2.146 120.654 122.820 -0.034 0.000 2.275 365 A HA 0.440 4.788 4.320 0.046 0.000 0.212 365 A C 1.690 179.382 177.584 0.181 0.000 1.201 365 A CA 1.082 53.103 52.037 -0.026 0.000 0.843 365 A CB -0.780 18.053 19.000 -0.277 0.000 0.873 365 A HN 1.877 nan 8.150 nan 0.000 0.492 366 G N -2.372 106.567 108.800 0.233 0.000 2.143 366 G HA2 -0.255 3.732 3.960 0.046 0.000 0.249 366 G HA3 -0.255 3.732 3.960 0.046 0.000 0.249 366 G C -0.125 175.095 174.900 0.533 0.000 0.981 366 G CA 0.162 45.464 45.100 0.336 0.000 0.665 366 G HN 0.351 nan 8.290 nan 0.000 0.528 367 W N 0.481 121.865 121.300 0.141 0.000 2.161 367 W HA 0.615 5.298 4.660 0.039 0.000 0.344 367 W C 1.097 177.618 176.519 0.003 0.000 1.262 367 W CA 0.315 57.704 57.345 0.072 0.000 1.270 367 W CB 0.431 29.881 29.460 -0.017 0.000 1.126 367 W HN 0.423 nan 8.180 nan 0.000 0.598 368 G N -0.041 108.772 108.800 0.021 0.000 2.522 368 G HA2 0.562 4.550 3.960 0.046 0.000 0.304 368 G HA3 0.562 4.550 3.960 0.046 0.000 0.304 368 G C -1.635 173.329 174.900 0.107 0.000 1.210 368 G CA -0.657 44.442 45.100 -0.001 0.000 0.960 368 G HN 0.271 nan 8.290 nan 0.000 0.497 369 V N 0.767 120.768 119.914 0.145 0.000 2.569 369 V HA 0.411 4.558 4.120 0.046 0.000 0.301 369 V C -0.277 175.878 176.094 0.102 0.000 1.044 369 V CA -0.488 61.833 62.300 0.034 0.000 0.874 369 V CB 1.717 33.436 31.823 -0.173 0.000 1.002 369 V HN 0.789 nan 8.190 nan 0.000 0.424 370 M N 5.701 125.329 119.600 0.047 0.000 2.047 370 M HA 0.514 5.022 4.480 0.046 0.000 0.342 370 M C -0.932 175.386 176.300 0.030 0.000 1.058 370 M CA -0.445 54.868 55.300 0.023 0.000 0.991 370 M CB 1.167 33.708 32.600 -0.098 0.000 1.474 370 M HN 0.488 nan 8.290 nan 0.000 0.419 371 V N 3.661 123.612 119.914 0.063 0.000 2.655 371 V HA 0.210 4.357 4.120 0.046 0.000 0.300 371 V C 0.238 176.368 176.094 0.061 0.000 1.044 371 V CA 0.183 62.525 62.300 0.069 0.000 1.095 371 V CB 1.272 33.145 31.823 0.083 0.000 0.952 371 V HN 0.897 nan 8.190 nan 0.000 0.485 372 S N 2.555 118.306 115.700 0.084 0.000 2.541 372 S HA 0.509 5.007 4.470 0.046 0.000 0.280 372 S C -0.453 174.265 174.600 0.197 0.000 1.112 372 S CA -0.861 57.409 58.200 0.116 0.000 0.925 372 S CB 1.021 64.296 63.200 0.123 0.000 1.067 372 S HN 0.998 nan 8.310 nan 0.000 0.479 373 H N 2.012 121.113 119.070 0.052 0.000 2.598 373 H HA 0.625 5.209 4.556 0.046 0.000 0.371 373 H C -0.014 175.335 175.328 0.034 0.000 1.468 373 H CA -0.961 55.116 56.048 0.048 0.000 1.454 373 H CB 0.407 30.197 29.762 0.046 0.000 1.579 373 H HN 0.276 nan 8.280 nan 0.000 0.611 374 R N -0.082 120.391 120.500 -0.046 0.000 2.758 374 R HA 0.102 4.469 4.340 0.046 0.000 0.265 374 R C 1.291 177.338 176.300 -0.421 0.000 1.016 374 R CA -0.248 55.735 56.100 -0.194 0.000 1.040 374 R CB 1.383 31.633 30.300 -0.083 0.000 1.152 374 R HN 0.933 nan 8.270 nan 0.000 0.503 375 S N -0.585 114.923 115.700 -0.320 0.000 2.419 375 S HA -0.043 4.454 4.470 0.046 0.000 0.233 375 S C 1.070 175.577 174.600 -0.154 0.000 1.016 375 S CA 0.708 58.749 58.200 -0.265 0.000 0.974 375 S CB -0.094 63.023 63.200 -0.139 0.000 0.786 375 S HN 0.669 nan 8.310 nan 0.000 0.492 376 G N 1.808 110.540 108.800 -0.114 0.000 2.475 376 G HA2 0.523 4.511 3.960 0.046 0.000 0.322 376 G HA3 0.523 4.511 3.960 0.046 0.000 0.322 376 G C -0.409 174.460 174.900 -0.053 0.000 1.044 376 G CA -0.446 44.613 45.100 -0.069 0.000 1.047 376 G HN 0.148 nan 8.290 nan 0.000 0.436 377 E N 0.431 120.616 120.200 -0.026 0.000 2.303 377 E HA 0.676 5.054 4.350 0.046 0.000 0.254 377 E C 0.405 177.020 176.600 0.025 0.000 0.979 377 E CA -0.402 56.005 56.400 0.010 0.000 0.843 377 E CB 2.170 31.899 29.700 0.049 0.000 1.245 377 E HN 0.563 nan 8.360 nan 0.000 0.413 378 T N -2.936 111.643 114.554 0.041 0.000 2.716 378 T HA 0.200 4.578 4.350 0.046 0.000 0.286 378 T C 0.784 175.518 174.700 0.056 0.000 1.052 378 T CA -0.631 61.495 62.100 0.043 0.000 1.024 378 T CB 0.895 69.782 68.868 0.031 0.000 1.349 378 T HN 0.401 nan 8.240 nan 0.000 0.525 379 E N 0.361 120.593 120.200 0.055 0.000 2.472 379 E HA -0.090 4.288 4.350 0.046 0.000 0.200 379 E C 0.203 176.843 176.600 0.067 0.000 1.046 379 E CA 0.203 56.638 56.400 0.057 0.000 0.871 379 E CB -0.417 29.314 29.700 0.052 0.000 0.806 379 E HN 0.725 nan 8.360 nan 0.000 0.533 380 D N 2.053 122.497 120.400 0.073 0.000 2.455 380 D HA -0.037 4.631 4.640 0.046 0.000 0.241 380 D C 0.356 176.727 176.300 0.118 0.000 1.138 380 D CA 0.860 54.918 54.000 0.097 0.000 0.877 380 D CB 1.022 41.876 40.800 0.090 0.000 1.187 380 D HN 0.150 nan 8.370 nan 0.000 0.451 381 T N 1.106 115.741 114.554 0.135 0.000 3.132 381 T HA 0.019 4.397 4.350 0.046 0.000 0.274 381 T C 1.597 176.379 174.700 0.137 0.000 1.011 381 T CA -0.573 61.595 62.100 0.115 0.000 0.899 381 T CB -0.395 68.518 68.868 0.074 0.000 1.089 381 T HN 0.371 nan 8.240 nan 0.000 0.543 382 F N 3.539 123.521 119.950 0.053 0.000 2.085 382 F HA -0.172 4.383 4.527 0.046 0.000 0.299 382 F C 1.827 177.662 175.800 0.058 0.000 1.096 382 F CA 2.118 60.153 58.000 0.057 0.000 1.227 382 F CB -0.299 38.732 39.000 0.053 0.000 0.983 382 F HN 0.375 nan 8.300 nan 0.000 0.482 383 I N -1.487 119.181 120.570 0.163 0.000 2.756 383 I HA -0.037 4.161 4.170 0.046 0.000 0.262 383 I C 2.194 178.293 176.117 -0.031 0.000 1.225 383 I CA 1.164 62.511 61.300 0.078 0.000 1.472 383 I CB -1.157 36.937 38.000 0.157 0.000 1.094 383 I HN 0.141 nan 8.210 nan 0.000 0.454 384 A N 1.996 124.790 122.820 -0.044 0.000 1.873 384 A HA -0.199 4.149 4.320 0.046 0.000 0.215 384 A C 1.796 179.308 177.584 -0.119 0.000 1.186 384 A CA 2.187 54.178 52.037 -0.077 0.000 0.616 384 A CB -0.866 18.093 19.000 -0.069 0.000 0.823 384 A HN 0.491 nan 8.150 nan 0.000 0.442 385 D N -0.654 119.650 120.400 -0.159 0.000 2.144 385 D HA -0.100 4.568 4.640 0.046 0.000 0.200 385 D C 1.772 177.959 176.300 -0.189 0.000 0.978 385 D CA 0.986 54.902 54.000 -0.139 0.000 0.833 385 D CB -0.135 40.574 40.800 -0.153 0.000 0.961 385 D HN 0.306 nan 8.370 nan 0.000 0.470 386 L N 0.421 121.431 121.223 -0.355 0.000 1.989 386 L HA -0.116 4.251 4.340 0.046 0.000 0.211 386 L C 2.180 179.026 176.870 -0.040 0.000 1.071 386 L CA 1.391 56.096 54.840 -0.225 0.000 0.749 386 L CB -0.735 41.225 42.059 -0.165 0.000 0.890 386 L HN 0.034 nan 8.230 nan 0.000 0.431 387 V N -1.299 118.603 119.914 -0.021 0.000 2.407 387 V HA -0.220 3.928 4.120 0.046 0.000 0.248 387 V C 2.392 178.510 176.094 0.041 0.000 1.055 387 V CA 1.831 64.154 62.300 0.038 0.000 1.049 387 V CB 0.016 31.866 31.823 0.045 0.000 0.662 387 V HN 0.334 nan 8.190 nan 0.000 0.455 388 V N 0.692 120.604 119.914 -0.003 0.000 2.358 388 V HA -0.089 4.059 4.120 0.046 0.000 0.246 388 V C 2.705 178.878 176.094 0.132 0.000 1.047 388 V CA 2.035 64.343 62.300 0.013 0.000 1.035 388 V CB -1.337 30.396 31.823 -0.150 0.000 0.658 388 V HN 0.625 nan 8.190 nan 0.000 0.452 389 G N -0.490 108.388 108.800 0.130 0.000 2.432 389 G HA2 -0.166 3.822 3.960 0.046 0.000 0.219 389 G HA3 -0.166 3.822 3.960 0.046 0.000 0.219 389 G C 1.487 176.456 174.900 0.115 0.000 1.135 389 G CA 0.569 45.769 45.100 0.168 0.000 0.767 389 G HN 0.484 nan 8.290 nan 0.000 0.550 390 L N -1.125 120.164 121.223 0.110 0.000 2.558 390 L HA 0.267 4.635 4.340 0.046 0.000 0.225 390 L C 1.648 178.590 176.870 0.119 0.000 1.128 390 L CA 0.016 54.949 54.840 0.155 0.000 0.868 390 L CB 0.100 42.290 42.059 0.218 0.000 1.006 390 L HN 0.229 nan 8.230 nan 0.000 0.454 391 R N 0.308 120.853 120.500 0.074 0.000 3.651 391 R HA -0.211 4.157 4.340 0.046 0.000 0.292 391 R C 1.408 177.700 176.300 -0.014 0.000 1.161 391 R CA 0.695 56.797 56.100 0.004 0.000 0.787 391 R CB -1.581 28.666 30.300 -0.089 0.000 1.249 391 R HN 0.489 nan 8.270 nan 0.000 0.476 392 T N -4.080 110.545 114.554 0.118 0.000 3.023 392 T HA 0.122 4.500 4.350 0.046 0.000 0.266 392 T C 1.546 176.341 174.700 0.158 0.000 1.093 392 T CA 1.391 63.625 62.100 0.223 0.000 1.129 392 T CB 0.320 69.396 68.868 0.346 0.000 0.899 392 T HN 0.894 nan 8.240 nan 0.000 0.491 393 G N 1.400 110.270 108.800 0.116 0.000 2.184 393 G HA2 -0.238 3.750 3.960 0.046 0.000 0.264 393 G HA3 -0.238 3.750 3.960 0.046 0.000 0.264 393 G C -0.138 174.878 174.900 0.194 0.000 0.975 393 G CA 0.422 45.590 45.100 0.113 0.000 0.642 393 G HN 1.058 nan 8.290 nan 0.000 0.536 394 Q N -1.118 118.817 119.800 0.224 0.000 2.352 394 Q HA 0.788 5.155 4.340 0.046 0.000 0.270 394 Q C -1.037 175.085 176.000 0.204 0.000 1.006 394 Q CA -1.095 54.877 55.803 0.282 0.000 0.880 394 Q CB 2.380 31.346 28.738 0.380 0.000 1.392 394 Q HN 0.595 nan 8.270 nan 0.000 0.401 395 I N 1.147 121.855 120.570 0.229 0.000 2.769 395 I HA 0.542 4.739 4.170 0.046 0.000 0.298 395 I C -1.801 174.396 176.117 0.134 0.000 1.128 395 I CA -0.885 60.499 61.300 0.141 0.000 1.031 395 I CB 2.405 40.475 38.000 0.117 0.000 1.235 395 I HN 0.736 nan 8.210 nan 0.000 0.423 396 K N 4.377 124.785 120.400 0.013 0.000 2.483 396 K HA 0.386 4.734 4.320 0.046 0.000 0.256 396 K C -0.680 175.704 176.600 -0.361 0.000 0.961 396 K CA -0.251 55.981 56.287 -0.091 0.000 0.873 396 K CB 1.448 33.899 32.500 -0.083 0.000 1.107 396 K HN 0.647 nan 8.250 nan 0.000 0.432 397 T N 2.101 116.400 114.554 -0.425 0.000 3.475 397 T HA 0.361 4.739 4.350 0.046 0.000 0.310 397 T C -0.191 174.296 174.700 -0.355 0.000 0.963 397 T CA 0.396 62.195 62.100 -0.502 0.000 0.985 397 T CB -0.017 68.792 68.868 -0.099 0.000 1.198 397 T HN 0.968 nan 8.240 nan 0.000 0.508 398 G N 1.081 109.643 108.800 -0.397 0.000 2.479 398 G HA2 0.374 4.361 3.960 0.046 0.000 0.686 398 G HA3 0.374 4.361 3.960 0.046 0.000 0.686 398 G C -0.112 174.754 174.900 -0.056 0.000 1.295 398 G CA -0.415 44.676 45.100 -0.015 0.000 0.922 398 G HN 0.796 nan 8.290 nan 0.000 0.582 399 A N 0.560 123.345 122.820 -0.058 0.000 2.492 399 A HA 0.620 4.968 4.320 0.046 0.000 0.236 399 A C -0.859 176.538 177.584 -0.312 0.000 1.078 399 A CA 0.096 51.997 52.037 -0.227 0.000 0.773 399 A CB 0.023 18.860 19.000 -0.273 0.000 1.023 399 A HN 0.846 nan 8.150 nan 0.000 0.504 400 P HA 0.319 nan 4.420 nan 0.000 0.237 400 P C -0.511 176.533 177.300 -0.425 0.000 1.723 400 P CA 0.885 63.747 63.100 -0.397 0.000 0.882 400 P CB -0.459 31.011 31.700 -0.383 0.000 1.810 401 A N 0.576 123.195 122.820 -0.335 0.000 2.594 401 A HA 0.747 5.095 4.320 0.046 0.000 0.295 401 A C -0.748 176.809 177.584 -0.045 0.000 1.071 401 A CA -0.795 51.160 52.037 -0.136 0.000 0.685 401 A CB 1.264 20.224 19.000 -0.067 0.000 1.285 401 A HN 0.134 nan 8.150 nan 0.000 0.405 402 R N 0.483 120.990 120.500 0.012 0.000 1.181 402 R HA -0.109 4.259 4.340 0.046 0.000 0.422 402 R C 0.411 176.727 176.300 0.028 0.000 1.335 402 R CA 0.546 56.663 56.100 0.029 0.000 1.047 402 R CB -1.438 28.884 30.300 0.036 0.000 3.189 402 R HN 0.812 nan 8.270 nan 0.000 0.504 403 S N 1.693 117.414 115.700 0.035 0.000 2.515 403 S HA -0.132 4.366 4.470 0.046 0.000 0.231 403 S C 1.664 176.291 174.600 0.045 0.000 0.987 403 S CA 1.088 59.311 58.200 0.037 0.000 0.936 403 S CB -0.037 63.185 63.200 0.037 0.000 0.766 403 S HN 0.732 nan 8.310 nan 0.000 0.528 404 E N 1.835 122.065 120.200 0.051 0.000 2.338 404 E HA -0.158 4.219 4.350 0.046 0.000 0.197 404 E C 1.408 178.056 176.600 0.080 0.000 1.007 404 E CA 0.744 57.182 56.400 0.063 0.000 0.849 404 E CB -0.069 29.668 29.700 0.061 0.000 0.774 404 E HN 0.372 nan 8.360 nan 0.000 0.506 405 R N 0.202 120.744 120.500 0.069 0.000 2.074 405 R HA 0.165 4.533 4.340 0.046 0.000 0.218 405 R C 2.522 178.846 176.300 0.040 0.000 1.137 405 R CA 0.143 56.281 56.100 0.063 0.000 0.998 405 R CB -0.805 29.519 30.300 0.040 0.000 0.895 405 R HN 0.167 nan 8.270 nan 0.000 0.442 406 L N 1.580 122.819 121.223 0.026 0.000 2.079 406 L HA -0.049 4.319 4.340 0.046 0.000 0.210 406 L C 2.521 179.418 176.870 0.045 0.000 1.081 406 L CA 1.818 56.676 54.840 0.029 0.000 0.752 406 L CB -1.657 40.415 42.059 0.022 0.000 0.896 406 L HN 0.146 nan 8.230 nan 0.000 0.433 407 A N 0.095 122.943 122.820 0.047 0.000 1.903 407 A HA -0.295 4.052 4.320 0.046 0.000 0.219 407 A C 2.401 180.014 177.584 0.049 0.000 1.191 407 A CA 2.263 54.330 52.037 0.049 0.000 0.638 407 A CB -0.407 18.626 19.000 0.055 0.000 0.823 407 A HN 0.294 nan 8.150 nan 0.000 0.451 408 K N -0.300 120.133 120.400 0.054 0.000 2.031 408 K HA 0.109 4.457 4.320 0.046 0.000 0.205 408 K C 1.822 178.448 176.600 0.043 0.000 1.049 408 K CA 1.174 57.488 56.287 0.045 0.000 0.939 408 K CB -0.490 32.043 32.500 0.056 0.000 0.717 408 K HN 0.493 nan 8.250 nan 0.000 0.438 409 L N 1.052 122.326 121.223 0.085 0.000 2.083 409 L HA -0.211 4.156 4.340 0.046 0.000 0.209 409 L C 1.771 178.739 176.870 0.163 0.000 1.083 409 L CA 1.020 55.969 54.840 0.182 0.000 0.752 409 L CB -0.521 41.633 42.059 0.158 0.000 0.899 409 L HN 0.237 nan 8.230 nan 0.000 0.433 410 N N -0.250 118.503 118.700 0.089 0.000 2.188 410 N HA -0.204 4.564 4.740 0.046 0.000 0.184 410 N C 1.896 177.419 175.510 0.020 0.000 1.018 410 N CA 0.970 54.059 53.050 0.065 0.000 0.858 410 N CB -0.216 38.300 38.487 0.048 0.000 0.989 410 N HN 0.268 nan 8.380 nan 0.000 0.426 411 Q N 0.966 120.765 119.800 -0.002 0.000 2.124 411 Q HA 0.047 4.415 4.340 0.046 0.000 0.202 411 Q C 1.948 177.875 176.000 -0.121 0.000 0.977 411 Q CA 1.089 56.871 55.803 -0.035 0.000 0.850 411 Q CB -0.330 28.398 28.738 -0.017 0.000 0.901 411 Q HN 0.379 nan 8.270 nan 0.000 0.429 412 L N -0.571 120.523 121.223 -0.215 0.000 2.093 412 L HA -0.155 4.213 4.340 0.046 0.000 0.208 412 L C 2.280 178.868 176.870 -0.470 0.000 1.085 412 L CA 0.777 55.304 54.840 -0.521 0.000 0.755 412 L CB -0.457 40.983 42.059 -1.032 0.000 0.904 412 L HN 0.277 nan 8.230 nan 0.000 0.435 413 L N -0.527 120.597 121.223 -0.165 0.000 1.990 413 L HA -0.267 4.101 4.340 0.046 0.000 0.213 413 L C 2.888 179.731 176.870 -0.045 0.000 1.072 413 L CA 1.523 56.374 54.840 0.018 0.000 0.755 413 L CB -0.558 41.565 42.059 0.106 0.000 0.889 413 L HN 0.236 nan 8.230 nan 0.000 0.432 414 R N -0.066 120.404 120.500 -0.051 0.000 2.091 414 R HA -0.159 4.209 4.340 0.046 0.000 0.238 414 R C 2.261 178.515 176.300 -0.076 0.000 1.136 414 R CA 1.472 57.548 56.100 -0.040 0.000 0.959 414 R CB -0.444 29.847 30.300 -0.015 0.000 0.856 414 R HN 0.353 nan 8.270 nan 0.000 0.437 415 I N 0.519 120.998 120.570 -0.151 0.000 2.179 415 I HA -0.259 3.939 4.170 0.046 0.000 0.242 415 I C 2.631 178.576 176.117 -0.286 0.000 1.088 415 I CA 1.294 62.430 61.300 -0.273 0.000 1.357 415 I CB -0.302 37.439 38.000 -0.432 0.000 1.051 415 I HN 0.275 nan 8.210 nan 0.000 0.409 416 E N 1.037 121.098 120.200 -0.231 0.000 2.085 416 E HA -0.306 4.072 4.350 0.046 0.000 0.194 416 E C 2.129 178.677 176.600 -0.086 0.000 0.994 416 E CA 1.541 57.852 56.400 -0.148 0.000 0.801 416 E CB -0.026 29.634 29.700 -0.066 0.000 0.743 416 E HN 0.447 nan 8.360 nan 0.000 0.453 417 E N 0.501 120.664 120.200 -0.061 0.000 2.031 417 E HA -0.276 4.101 4.350 0.046 0.000 0.193 417 E C 2.076 178.658 176.600 -0.030 0.000 0.994 417 E CA 1.475 57.857 56.400 -0.030 0.000 0.800 417 E CB -0.106 29.584 29.700 -0.016 0.000 0.752 417 E HN 0.315 nan 8.360 nan 0.000 0.447 418 E N 0.073 120.249 120.200 -0.041 0.000 2.153 418 E HA -0.176 4.201 4.350 0.046 0.000 0.194 418 E C 2.155 178.741 176.600 -0.024 0.000 0.988 418 E CA 0.826 57.217 56.400 -0.014 0.000 0.811 418 E CB 0.024 29.736 29.700 0.019 0.000 0.746 418 E HN 0.336 nan 8.360 nan 0.000 0.466 419 L N -0.394 120.778 121.223 -0.085 0.000 2.307 419 L HA 0.140 4.507 4.340 0.046 0.000 0.211 419 L C 1.746 178.605 176.870 -0.019 0.000 1.099 419 L CA 0.300 55.090 54.840 -0.083 0.000 0.816 419 L CB -0.554 41.378 42.059 -0.211 0.000 0.952 419 L HN 0.395 nan 8.230 nan 0.000 0.455 420 G N 0.898 109.687 108.800 -0.018 0.000 2.651 420 G HA2 -0.437 3.550 3.960 0.046 0.000 0.315 420 G HA3 -0.437 3.550 3.960 0.046 0.000 0.315 420 G C 0.506 175.419 174.900 0.022 0.000 1.258 420 G CA 0.719 45.822 45.100 0.006 0.000 1.002 420 G HN 0.294 nan 8.290 nan 0.000 0.551 421 D N 1.616 122.035 120.400 0.031 0.000 2.378 421 D HA 0.011 4.679 4.640 0.046 0.000 0.222 421 D C 1.883 178.217 176.300 0.056 0.000 0.980 421 D CA 0.633 54.657 54.000 0.040 0.000 0.907 421 D CB -0.162 40.660 40.800 0.035 0.000 0.899 421 D HN 0.341 nan 8.370 nan 0.000 0.527 422 N N 0.038 118.780 118.700 0.069 0.000 2.314 422 N HA 0.156 4.924 4.740 0.046 0.000 0.200 422 N C -0.179 175.426 175.510 0.159 0.000 1.135 422 N CA 0.069 53.189 53.050 0.118 0.000 0.835 422 N CB 0.883 39.462 38.487 0.154 0.000 0.989 422 N HN 0.017 nan 8.380 nan 0.000 0.478 423 A N 0.224 123.103 122.820 0.098 0.000 2.435 423 A HA 0.675 5.023 4.320 0.046 0.000 0.304 423 A C -0.348 177.293 177.584 0.094 0.000 1.064 423 A CA -0.653 51.443 52.037 0.099 0.000 0.727 423 A CB 1.580 20.593 19.000 0.022 0.000 1.284 423 A HN -0.046 nan 8.150 nan 0.000 0.415 424 V N -0.923 119.057 119.914 0.109 0.000 2.769 424 V HA 0.823 4.971 4.120 0.046 0.000 0.312 424 V C -0.559 175.652 176.094 0.194 0.000 1.061 424 V CA -0.890 61.488 62.300 0.129 0.000 0.931 424 V CB 1.465 33.342 31.823 0.091 0.000 1.010 424 V HN 0.969 nan 8.190 nan 0.000 0.433 425 F N 3.723 123.710 119.950 0.062 0.000 2.438 425 F HA 0.694 5.250 4.527 0.047 0.000 0.356 425 F C 1.328 177.181 175.800 0.089 0.000 1.099 425 F CA -0.028 58.023 58.000 0.085 0.000 1.185 425 F CB 1.505 40.554 39.000 0.082 0.000 1.115 425 F HN 0.869 nan 8.300 nan 0.000 0.526 426 A N 5.177 127.728 122.820 -0.448 0.000 1.940 426 A HA 0.159 4.506 4.320 0.046 0.000 0.219 426 A C 2.028 179.393 177.584 -0.364 0.000 1.176 426 A CA 1.540 53.385 52.037 -0.319 0.000 0.631 426 A CB -1.596 17.287 19.000 -0.196 0.000 0.814 426 A HN 1.640 nan 8.150 nan 0.000 0.446 427 G N -0.672 107.613 108.800 -0.859 0.000 2.651 427 G HA2 -0.385 3.602 3.960 0.046 0.000 0.315 427 G HA3 -0.385 3.602 3.960 0.046 0.000 0.315 427 G C 0.684 175.582 174.900 -0.003 0.000 1.258 427 G CA 0.545 45.445 45.100 -0.334 0.000 1.002 427 G HN 0.398 nan 8.290 nan 0.000 0.551 428 E N 1.588 121.838 120.200 0.084 0.000 2.409 428 E HA -0.039 4.339 4.350 0.046 0.000 0.198 428 E C 1.752 178.411 176.600 0.099 0.000 1.024 428 E CA 0.680 57.173 56.400 0.154 0.000 0.861 428 E CB -0.218 29.543 29.700 0.101 0.000 0.788 428 E HN 0.496 nan 8.360 nan 0.000 0.521 429 N N 0.883 119.607 118.700 0.041 0.000 2.276 429 N HA -0.001 4.766 4.740 0.046 0.000 0.212 429 N C 1.260 176.743 175.510 -0.045 0.000 1.127 429 N CA -0.116 52.919 53.050 -0.024 0.000 0.834 429 N CB -0.072 38.415 38.487 -0.000 0.000 1.014 429 N HN 0.218 nan 8.380 nan 0.000 0.491 430 F N 0.896 120.848 119.950 0.002 0.000 2.154 430 F HA -0.221 4.334 4.527 0.046 0.000 0.301 430 F C 2.322 178.175 175.800 0.089 0.000 1.087 430 F CA 1.303 59.322 58.000 0.032 0.000 1.274 430 F CB -0.763 38.284 39.000 0.078 0.000 1.009 430 F HN 0.088 nan 8.300 nan 0.000 0.485 431 H N -0.295 118.264 119.070 -0.852 0.000 2.321 431 H HA -0.109 4.475 4.556 0.045 0.000 0.300 431 H C 0.844 175.978 175.328 -0.323 0.000 1.087 431 H CA 2.262 57.941 56.048 -0.616 0.000 1.319 431 H CB -0.504 28.756 29.762 -0.837 0.000 1.379 431 H HN 0.359 nan 8.280 nan 0.000 0.501 432 H N -0.403 118.541 119.070 -0.210 0.000 2.533 432 H HA 0.254 4.837 4.556 0.045 0.000 0.281 432 H C 1.654 176.908 175.328 -0.123 0.000 1.238 432 H CA 0.418 56.359 56.048 -0.178 0.000 1.024 432 H CB 0.014 29.707 29.762 -0.115 0.000 1.604 432 H HN 0.578 nan 8.280 nan 0.000 0.531 433 G N 0.990 109.792 108.800 0.004 0.000 2.450 433 G HA2 -0.274 3.714 3.960 0.046 0.000 0.220 433 G HA3 -0.274 3.714 3.960 0.046 0.000 0.220 433 G C 1.439 176.278 174.900 -0.102 0.000 1.130 433 G CA 0.906 45.996 45.100 -0.017 0.000 0.760 433 G HN 0.492 nan 8.290 nan 0.000 0.557 434 D N 0.515 120.774 120.400 -0.235 0.000 2.312 434 D HA -0.037 4.631 4.640 0.046 0.000 0.211 434 D C 1.723 177.844 176.300 -0.299 0.000 0.964 434 D CA 0.690 54.420 54.000 -0.451 0.000 0.877 434 D CB -0.188 39.903 40.800 -1.182 0.000 0.924 434 D HN 0.299 nan 8.370 nan 0.000 0.515 435 K N -0.433 119.856 120.400 -0.186 0.000 2.358 435 K HA 0.194 4.542 4.320 0.046 0.000 0.197 435 K C 0.035 176.578 176.600 -0.095 0.000 1.025 435 K CA -0.530 55.671 56.287 -0.143 0.000 1.104 435 K CB 0.503 32.914 32.500 -0.148 0.000 0.855 435 K HN -0.041 nan 8.250 nan 0.000 0.531 436 L N 1.693 122.870 121.223 -0.077 0.000 2.525 436 L HA -0.117 4.251 4.340 0.046 0.000 0.278 436 L C 1.370 178.208 176.870 -0.054 0.000 1.218 436 L CA 0.317 55.127 54.840 -0.049 0.000 0.878 436 L CB 0.227 42.266 42.059 -0.034 0.000 1.127 436 L HN 0.083 nan 8.230 nan 0.000 0.492 437 L N 3.013 124.213 121.223 -0.039 0.000 2.051 437 L HA -0.174 4.194 4.340 0.046 0.000 0.214 437 L C 1.140 177.983 176.870 -0.045 0.000 1.076 437 L CA 2.245 57.062 54.840 -0.039 0.000 0.758 437 L CB -1.861 40.184 42.059 -0.024 0.000 0.890 437 L HN 0.935 nan 8.230 nan 0.000 0.433 438 H N 0.000 119.046 119.070 -0.040 0.000 2.539 438 H HA 0.000 4.584 4.556 0.046 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