REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xh2_1_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 GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 V N 3.260 123.219 119.914 0.075 0.000 2.439 2 V HA 0.332 4.451 4.120 -0.001 0.000 0.271 2 V C 1.486 177.638 176.094 0.097 0.000 1.040 2 V CA 0.988 63.360 62.300 0.120 0.000 1.002 2 V CB 0.801 32.763 31.823 0.231 0.000 1.000 2 V HN 1.315 nan 8.190 nan 0.000 0.477 3 S N 3.295 119.043 115.700 0.080 0.000 2.497 3 S HA 0.242 4.711 4.470 -0.001 0.000 0.218 3 S C 0.483 175.120 174.600 0.062 0.000 1.023 3 S CA -0.125 58.110 58.200 0.060 0.000 0.913 3 S CB 0.321 63.546 63.200 0.042 0.000 0.800 3 S HN 0.648 nan 8.310 nan 0.000 0.505 4 K N 0.506 120.946 120.400 0.068 0.000 2.543 4 K HA 0.576 4.895 4.320 -0.001 0.000 0.255 4 K C -2.255 174.381 176.600 0.059 0.000 0.934 4 K CA -0.553 55.772 56.287 0.063 0.000 0.810 4 K CB 2.467 34.991 32.500 0.040 0.000 1.315 4 K HN 0.056 nan 8.250 nan 0.000 0.433 5 V N 4.368 124.318 119.914 0.060 0.000 2.531 5 V HA 0.484 4.603 4.120 -0.001 0.000 0.301 5 V C -1.404 174.753 176.094 0.105 0.000 1.034 5 V CA -0.773 61.537 62.300 0.016 0.000 0.865 5 V CB 1.420 33.187 31.823 -0.093 0.000 0.995 5 V HN 0.760 nan 8.190 nan 0.000 0.424 6 Y N 3.491 123.764 120.300 -0.046 0.000 2.534 6 Y HA 0.824 5.373 4.550 -0.001 0.000 0.345 6 Y C -0.387 175.490 175.900 -0.039 0.000 1.031 6 Y CA -0.549 57.532 58.100 -0.031 0.000 1.022 6 Y CB 2.048 40.495 38.460 -0.020 0.000 1.292 6 Y HN 0.784 nan 8.280 nan 0.000 0.459 7 A N 5.787 128.148 122.820 -0.765 0.000 2.413 7 A HA 0.954 5.273 4.320 -0.001 0.000 0.307 7 A C -1.355 175.768 177.584 -0.768 0.000 1.087 7 A CA -0.958 50.736 52.037 -0.572 0.000 0.750 7 A CB 1.636 20.446 19.000 -0.318 0.000 1.296 7 A HN 0.905 nan 8.150 nan 0.000 0.423 8 R N -0.011 120.262 120.500 -0.379 0.000 2.799 8 R HA 0.767 5.106 4.340 -0.001 0.000 0.270 8 R C -0.719 175.470 176.300 -0.185 0.000 1.010 8 R CA -0.502 55.458 56.100 -0.234 0.000 0.916 8 R CB 1.432 31.709 30.300 -0.039 0.000 1.228 8 R HN 0.533 nan 8.270 nan 0.000 0.469 9 S N 0.542 116.133 115.700 -0.182 0.000 2.523 9 S HA 0.471 4.941 4.470 -0.001 0.000 0.275 9 S C -0.019 174.446 174.600 -0.226 0.000 1.281 9 S CA -0.454 57.578 58.200 -0.280 0.000 1.050 9 S CB 0.657 63.607 63.200 -0.416 0.000 0.937 9 S HN 0.515 nan 8.310 nan 0.000 0.492 10 V N 3.299 123.050 119.914 -0.272 0.000 3.158 10 V HA 0.700 4.819 4.120 -0.001 0.000 0.311 10 V C -1.704 174.191 176.094 -0.331 0.000 1.181 10 V CA -1.103 61.097 62.300 -0.167 0.000 1.054 10 V CB 0.991 32.794 31.823 -0.033 0.000 1.085 10 V HN 0.777 nan 8.190 nan 0.000 0.446 11 Y N 1.427 121.702 120.300 -0.042 0.000 2.330 11 Y HA 0.570 5.119 4.550 -0.001 0.000 0.336 11 Y C 0.465 176.346 175.900 -0.031 0.000 1.036 11 Y CA -0.306 57.771 58.100 -0.039 0.000 1.125 11 Y CB 1.204 39.667 38.460 0.006 0.000 1.194 11 Y HN 0.976 nan 8.280 nan 0.000 0.469 12 D N -0.476 119.967 120.400 0.071 0.000 2.447 12 D HA 0.023 4.662 4.640 -0.001 0.000 0.265 12 D C 1.062 177.406 176.300 0.074 0.000 1.250 12 D CA -0.211 53.815 54.000 0.044 0.000 1.046 12 D CB 0.486 41.281 40.800 -0.008 0.000 1.095 12 D HN 0.429 nan 8.370 nan 0.000 0.555 13 S N -1.219 114.509 115.700 0.046 0.000 2.507 13 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 13 S C 1.473 176.096 174.600 0.039 0.000 0.988 13 S CA 0.293 58.519 58.200 0.044 0.000 0.944 13 S CB -0.337 62.884 63.200 0.035 0.000 0.762 13 S HN 0.494 nan 8.310 nan 0.000 0.526 14 R N 0.415 120.938 120.500 0.038 0.000 2.362 14 R HA 0.273 4.612 4.340 -0.001 0.000 0.227 14 R C 1.227 177.569 176.300 0.071 0.000 0.905 14 R CA 0.406 56.528 56.100 0.036 0.000 1.067 14 R CB 0.142 30.450 30.300 0.014 0.000 1.078 14 R HN 0.557 nan 8.270 nan 0.000 0.516 15 G N 1.543 110.414 108.800 0.118 0.000 2.137 15 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.237 15 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.237 15 G C -0.475 174.615 174.900 0.317 0.000 1.002 15 G CA -0.286 44.941 45.100 0.210 0.000 0.702 15 G HN 0.240 nan 8.290 nan 0.000 0.515 16 N N 1.246 120.047 118.700 0.169 0.000 2.473 16 N HA 0.515 5.255 4.740 -0.001 0.000 0.291 16 N C -2.531 172.875 175.510 -0.172 0.000 1.083 16 N CA -1.447 51.629 53.050 0.044 0.000 0.951 16 N CB 1.823 40.307 38.487 -0.006 0.000 1.164 16 N HN 0.079 nan 8.380 nan 0.000 0.480 17 P HA 0.095 nan 4.420 nan 0.000 0.269 17 P C -0.087 176.934 177.300 -0.465 0.000 1.209 17 P CA 0.098 62.733 63.100 -0.773 0.000 0.776 17 P CB 0.794 31.739 31.700 -1.258 0.000 0.876 18 T N 0.463 114.773 114.554 -0.406 0.000 2.754 18 T HA 0.403 4.752 4.350 -0.001 0.000 0.296 18 T C -1.233 173.316 174.700 -0.252 0.000 1.205 18 T CA -0.608 61.330 62.100 -0.270 0.000 1.009 18 T CB 0.925 69.690 68.868 -0.171 0.000 1.368 18 T HN 0.007 nan 8.240 nan 0.000 0.509 19 V N 2.589 122.390 119.914 -0.188 0.000 2.432 19 V HA 0.512 4.631 4.120 -0.001 0.000 0.275 19 V C 0.141 176.157 176.094 -0.130 0.000 1.043 19 V CA -0.444 61.754 62.300 -0.170 0.000 0.925 19 V CB 1.071 32.804 31.823 -0.149 0.000 0.985 19 V HN 0.827 nan 8.190 nan 0.000 0.466 20 E N 4.067 124.192 120.200 -0.124 0.000 2.171 20 E HA 0.633 4.982 4.350 -0.001 0.000 0.271 20 E C -1.605 174.945 176.600 -0.083 0.000 0.916 20 E CA -0.499 55.854 56.400 -0.079 0.000 0.774 20 E CB 2.024 31.696 29.700 -0.046 0.000 1.128 20 E HN 0.472 nan 8.360 nan 0.000 0.403 21 V N 4.116 123.995 119.914 -0.058 0.000 2.555 21 V HA 0.362 4.481 4.120 -0.001 0.000 0.302 21 V C -0.578 175.522 176.094 0.010 0.000 1.038 21 V CA -0.676 61.593 62.300 -0.052 0.000 0.887 21 V CB 1.849 33.623 31.823 -0.082 0.000 0.991 21 V HN 0.753 nan 8.190 nan 0.000 0.434 22 E N 3.602 123.836 120.200 0.056 0.000 2.199 22 E HA 0.568 4.917 4.350 -0.001 0.000 0.265 22 E C -1.622 175.020 176.600 0.070 0.000 0.882 22 E CA -0.786 55.662 56.400 0.080 0.000 0.759 22 E CB 2.436 32.201 29.700 0.108 0.000 1.148 22 E HN 0.323 nan 8.360 nan 0.000 0.412 23 L N 2.275 123.548 121.223 0.083 0.000 2.313 23 L HA 0.355 4.695 4.340 -0.001 0.000 0.283 23 L C -0.331 176.637 176.870 0.163 0.000 1.013 23 L CA -0.176 54.716 54.840 0.086 0.000 0.816 23 L CB 2.001 44.095 42.059 0.058 0.000 1.236 23 L HN 0.461 nan 8.230 nan 0.000 0.419 24 T N 1.927 116.550 114.554 0.114 0.000 2.771 24 T HA 0.693 5.043 4.350 -0.001 0.000 0.281 24 T C 0.173 174.959 174.700 0.143 0.000 0.982 24 T CA -0.563 61.600 62.100 0.105 0.000 0.978 24 T CB 1.228 70.117 68.868 0.035 0.000 0.930 24 T HN 0.740 nan 8.240 nan 0.000 0.447 25 T N -0.928 113.746 114.554 0.199 0.000 2.773 25 T HA 0.401 4.750 4.350 -0.001 0.000 0.278 25 T C 1.301 176.077 174.700 0.126 0.000 1.011 25 T CA -0.827 61.370 62.100 0.161 0.000 1.014 25 T CB 1.330 70.308 68.868 0.182 0.000 1.293 25 T HN 0.448 nan 8.240 nan 0.000 0.554 26 E N 0.458 120.714 120.200 0.092 0.000 2.267 26 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 26 E C 1.063 177.715 176.600 0.087 0.000 0.998 26 E CA 1.013 57.453 56.400 0.067 0.000 0.830 26 E CB -0.231 29.495 29.700 0.044 0.000 0.751 26 E HN 0.503 nan 8.360 nan 0.000 0.491 27 K N 0.770 121.267 120.400 0.162 0.000 2.426 27 K HA 0.221 4.540 4.320 -0.001 0.000 0.193 27 K C 1.038 177.744 176.600 0.177 0.000 1.028 27 K CA 0.734 57.149 56.287 0.213 0.000 1.047 27 K CB 0.825 33.502 32.500 0.295 0.000 0.821 27 K HN 0.343 nan 8.250 nan 0.000 0.513 28 G N -0.099 108.746 108.800 0.075 0.000 2.280 28 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.277 28 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.277 28 G C -1.516 173.120 174.900 -0.439 0.000 1.288 28 G CA -0.697 44.269 45.100 -0.223 0.000 1.075 28 G HN -0.127 nan 8.290 nan 0.000 0.480 29 V N 0.763 120.292 119.914 -0.641 0.000 2.384 29 V HA 0.679 4.798 4.120 -0.001 0.000 0.287 29 V C -0.749 174.926 176.094 -0.700 0.000 1.020 29 V CA -0.366 61.661 62.300 -0.455 0.000 0.850 29 V CB 0.905 32.593 31.823 -0.224 0.000 0.987 29 V HN 0.564 nan 8.190 nan 0.000 0.436 30 F N 4.013 123.967 119.950 0.007 0.000 2.426 30 F HA 0.627 5.153 4.527 -0.001 0.000 0.348 30 F C 0.356 176.163 175.800 0.012 0.000 1.124 30 F CA -0.573 57.435 58.000 0.012 0.000 1.008 30 F CB 1.442 40.449 39.000 0.010 0.000 1.139 30 F HN 0.329 nan 8.300 nan 0.000 0.452 31 R N 2.070 122.653 120.500 0.139 0.000 2.445 31 R HA 0.732 5.072 4.340 -0.001 0.000 0.308 31 R C -1.181 175.172 176.300 0.088 0.000 0.961 31 R CA -0.246 55.904 56.100 0.084 0.000 0.862 31 R CB 1.357 31.686 30.300 0.049 0.000 1.144 31 R HN 0.732 nan 8.270 nan 0.000 0.447 32 S N 4.448 120.175 115.700 0.045 0.000 2.548 32 S HA 0.588 5.057 4.470 -0.001 0.000 0.286 32 S C -0.765 173.826 174.600 -0.015 0.000 1.098 32 S CA -0.676 57.534 58.200 0.016 0.000 0.930 32 S CB 1.514 64.692 63.200 -0.037 0.000 1.070 32 S HN 0.516 nan 8.310 nan 0.000 0.480 33 I N 1.650 122.213 120.570 -0.012 0.000 2.545 33 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 33 I C -0.807 175.285 176.117 -0.041 0.000 1.040 33 I CA -1.143 60.141 61.300 -0.027 0.000 1.068 33 I CB 1.905 39.903 38.000 -0.004 0.000 1.251 33 I HN 0.228 nan 8.210 nan 0.000 0.424 34 V N 7.097 126.973 119.914 -0.063 0.000 2.461 34 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 34 V C -1.809 174.254 176.094 -0.052 0.000 1.047 34 V CA -1.204 61.056 62.300 -0.067 0.000 0.955 34 V CB 0.957 32.729 31.823 -0.084 0.000 0.988 34 V HN 0.617 nan 8.190 nan 0.000 0.471 35 P HA 0.366 nan 4.420 nan 0.000 0.282 35 P C -0.764 176.510 177.300 -0.043 0.000 1.287 35 P CA -0.569 62.516 63.100 -0.026 0.000 0.792 35 P CB 1.482 33.182 31.700 0.001 0.000 1.163 36 S N -1.361 114.312 115.700 -0.045 0.000 2.614 36 S HA 0.627 5.096 4.470 -0.001 0.000 0.275 36 S C -0.234 174.335 174.600 -0.052 0.000 1.161 36 S CA -0.620 57.550 58.200 -0.051 0.000 0.969 36 S CB 0.440 63.604 63.200 -0.060 0.000 1.059 36 S HN 0.652 nan 8.310 nan 0.000 0.482 37 G N 1.977 110.750 108.800 -0.045 0.000 2.522 37 G HA2 0.738 4.697 3.960 -0.001 0.000 0.304 37 G HA3 0.738 4.697 3.960 -0.001 0.000 0.304 37 G C -0.437 174.445 174.900 -0.029 0.000 1.210 37 G CA -0.311 44.763 45.100 -0.042 0.000 0.960 37 G HN 1.075 nan 8.290 nan 0.000 0.497 38 A N 0.019 122.831 122.820 -0.014 0.000 2.355 38 A HA 0.626 4.945 4.320 -0.001 0.000 0.324 38 A C 0.313 177.911 177.584 0.025 0.000 1.117 38 A CA -0.716 51.326 52.037 0.007 0.000 0.785 38 A CB 0.622 19.631 19.000 0.014 0.000 1.254 38 A HN 0.888 nan 8.150 nan 0.000 0.453 39 N N 1.193 119.906 118.700 0.022 0.000 2.686 39 N HA -0.144 4.595 4.740 -0.001 0.000 0.261 39 N C 0.275 175.782 175.510 -0.006 0.000 1.001 39 N CA 1.447 54.505 53.050 0.013 0.000 0.764 39 N CB -1.506 36.999 38.487 0.030 0.000 0.898 39 N HN 1.085 nan 8.380 nan 0.000 0.544 40 T N -2.582 111.964 114.554 -0.014 0.000 2.932 40 T HA 0.354 4.703 4.350 -0.001 0.000 0.312 40 T C 1.270 175.948 174.700 -0.036 0.000 1.071 40 T CA -0.151 61.936 62.100 -0.022 0.000 1.128 40 T CB 1.270 70.124 68.868 -0.023 0.000 0.984 40 T HN 0.367 nan 8.240 nan 0.000 0.549 41 G N 0.702 109.481 108.800 -0.034 0.000 2.414 41 G HA2 0.232 4.191 3.960 -0.001 0.000 0.236 41 G HA3 0.232 4.191 3.960 -0.001 0.000 0.236 41 G C 1.069 175.915 174.900 -0.091 0.000 1.293 41 G CA -0.331 44.738 45.100 -0.052 0.000 0.869 41 G HN 0.888 nan 8.290 nan 0.000 0.556 42 V N 2.338 122.139 119.914 -0.189 0.000 2.568 42 V HA -0.150 3.969 4.120 -0.001 0.000 0.253 42 V C 1.877 177.786 176.094 -0.308 0.000 1.072 42 V CA 1.785 63.916 62.300 -0.282 0.000 1.084 42 V CB -0.566 31.031 31.823 -0.377 0.000 0.676 42 V HN 0.790 nan 8.190 nan 0.000 0.469 43 H N -0.074 118.987 119.070 -0.015 0.000 2.539 43 H HA 0.278 4.834 4.556 -0.001 0.000 0.269 43 H C 0.829 176.149 175.328 -0.013 0.000 0.980 43 H CA -0.144 55.898 56.048 -0.010 0.000 1.152 43 H CB 0.041 29.799 29.762 -0.006 0.000 1.407 43 H HN 0.604 nan 8.280 nan 0.000 0.564 44 E N 1.070 121.302 120.200 0.052 0.000 2.415 44 E HA 0.295 4.644 4.350 -0.001 0.000 0.262 44 E C 0.313 176.923 176.600 0.017 0.000 1.038 44 E CA -0.344 56.073 56.400 0.027 0.000 0.921 44 E CB 1.144 30.846 29.700 0.002 0.000 0.950 44 E HN 0.228 nan 8.360 nan 0.000 0.438 45 A N 2.587 125.413 122.820 0.010 0.000 2.520 45 A HA 0.001 4.320 4.320 -0.001 0.000 0.235 45 A C -0.053 177.526 177.584 -0.008 0.000 1.065 45 A CA -0.329 51.708 52.037 0.000 0.000 0.764 45 A CB 0.114 19.110 19.000 -0.007 0.000 1.002 45 A HN 0.505 nan 8.150 nan 0.000 0.502 46 L N 1.579 122.796 121.223 -0.010 0.000 2.562 46 L HA 0.107 4.446 4.340 -0.001 0.000 0.271 46 L C 0.723 177.580 176.870 -0.021 0.000 1.167 46 L CA 0.561 55.393 54.840 -0.014 0.000 0.917 46 L CB 0.018 42.071 42.059 -0.010 0.000 1.187 46 L HN 0.754 nan 8.230 nan 0.000 0.482 47 E N 6.219 126.404 120.200 -0.025 0.000 2.129 47 E HA 0.102 4.452 4.350 -0.001 0.000 0.283 47 E C -0.436 176.145 176.600 -0.032 0.000 1.080 47 E CA -0.424 55.954 56.400 -0.035 0.000 0.867 47 E CB 0.659 30.334 29.700 -0.041 0.000 1.056 47 E HN 0.726 nan 8.360 nan 0.000 0.404 48 M N 5.873 125.454 119.600 -0.033 0.000 2.143 48 M HA 0.203 4.683 4.480 -0.001 0.000 0.348 48 M C -0.809 175.470 176.300 -0.036 0.000 1.375 48 M CA -0.132 55.158 55.300 -0.016 0.000 1.124 48 M CB 0.252 32.852 32.600 0.001 0.000 1.669 48 M HN 0.367 nan 8.290 nan 0.000 0.469 49 R N 3.285 123.770 120.500 -0.025 0.000 2.778 49 R HA 0.288 4.627 4.340 -0.001 0.000 0.277 49 R C -0.175 176.100 176.300 -0.042 0.000 0.977 49 R CA -0.716 55.349 56.100 -0.058 0.000 0.950 49 R CB 1.329 31.602 30.300 -0.045 0.000 1.165 49 R HN 0.688 nan 8.270 nan 0.000 0.474 50 D N 0.510 120.828 120.400 -0.137 0.000 2.194 50 D HA 0.012 4.651 4.640 -0.001 0.000 0.204 50 D C 1.083 177.370 176.300 -0.022 0.000 0.964 50 D CA 1.434 55.288 54.000 -0.244 0.000 0.846 50 D CB 0.097 40.634 40.800 -0.438 0.000 0.962 50 D HN 0.920 nan 8.370 nan 0.000 0.490 51 G N 1.563 110.364 108.800 0.001 0.000 2.179 51 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 51 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 51 G C -0.083 174.844 174.900 0.045 0.000 1.010 51 G CA 0.408 45.529 45.100 0.034 0.000 0.736 51 G HN 0.363 nan 8.290 nan 0.000 0.513 52 D N 0.363 120.790 120.400 0.045 0.000 2.393 52 D HA 0.569 5.208 4.640 -0.001 0.000 0.232 52 D C 1.566 177.895 176.300 0.049 0.000 1.192 52 D CA 0.695 54.725 54.000 0.050 0.000 0.882 52 D CB 0.460 41.290 40.800 0.051 0.000 1.038 52 D HN 0.460 nan 8.370 nan 0.000 0.499 53 K N 2.044 122.466 120.400 0.037 0.000 2.281 53 K HA -0.151 4.168 4.320 -0.001 0.000 0.203 53 K C 1.783 178.392 176.600 0.016 0.000 1.046 53 K CA 1.748 58.053 56.287 0.031 0.000 0.938 53 K CB -0.816 31.698 32.500 0.024 0.000 0.737 53 K HN 0.540 nan 8.250 nan 0.000 0.458 54 S N -0.749 114.952 115.700 0.003 0.000 2.593 54 S HA 0.155 4.625 4.470 -0.001 0.000 0.217 54 S C 0.384 174.941 174.600 -0.072 0.000 0.966 54 S CA -0.167 58.017 58.200 -0.028 0.000 0.914 54 S CB -0.011 63.173 63.200 -0.027 0.000 0.776 54 S HN 0.501 nan 8.310 nan 0.000 0.523 55 K N 0.707 121.078 120.400 -0.048 0.000 2.507 55 K HA 0.188 4.507 4.320 -0.001 0.000 0.251 55 K C -0.987 175.666 176.600 0.089 0.000 0.943 55 K CA -0.680 55.523 56.287 -0.141 0.000 0.794 55 K CB 0.998 33.420 32.500 -0.130 0.000 1.188 55 K HN 0.236 nan 8.250 nan 0.000 0.428 56 W N 4.341 125.647 121.300 0.009 0.000 5.538 56 W HA -0.265 4.394 4.660 -0.002 0.000 0.377 56 W C 0.063 176.586 176.519 0.006 0.000 1.406 56 W CA 0.564 57.919 57.345 0.016 0.000 0.940 56 W CB -1.712 27.741 29.460 -0.011 0.000 2.536 56 W HN 0.821 nan 8.180 nan 0.000 1.504 57 M N -1.882 117.811 119.600 0.154 0.000 2.762 57 M HA -0.269 4.210 4.480 -0.001 0.000 0.190 57 M C 1.360 177.716 176.300 0.095 0.000 0.586 57 M CA 2.289 57.650 55.300 0.102 0.000 0.620 57 M CB -2.595 30.063 32.600 0.097 0.000 2.269 57 M HN 1.014 nan 8.290 nan 0.000 0.563 58 G N -0.221 108.647 108.800 0.112 0.000 2.176 58 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.253 58 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.253 58 G C 0.644 175.586 174.900 0.070 0.000 0.979 58 G CA 0.624 45.774 45.100 0.082 0.000 0.641 58 G HN 0.549 nan 8.290 nan 0.000 0.530 59 K N 0.773 121.233 120.400 0.101 0.000 2.437 59 K HA 0.356 4.675 4.320 -0.001 0.000 0.205 59 K C 1.526 178.072 176.600 -0.090 0.000 1.026 59 K CA 0.089 56.384 56.287 0.013 0.000 1.153 59 K CB 0.707 33.216 32.500 0.014 0.000 0.863 59 K HN 0.409 nan 8.250 nan 0.000 0.502 60 G N 0.967 109.759 108.800 -0.014 0.000 2.562 60 G HA2 0.061 4.020 3.960 -0.001 0.000 0.233 60 G HA3 0.061 4.020 3.960 -0.001 0.000 0.233 60 G C 0.670 175.373 174.900 -0.328 0.000 1.266 60 G CA -0.227 44.735 45.100 -0.230 0.000 0.852 60 G HN 0.143 nan 8.290 nan 0.000 0.581 61 V N 0.526 120.166 119.914 -0.457 0.000 3.070 61 V HA 0.286 4.405 4.120 -0.001 0.000 0.345 61 V C 1.742 177.680 176.094 -0.261 0.000 1.403 61 V CA -0.126 61.980 62.300 -0.323 0.000 1.155 61 V CB -0.512 31.122 31.823 -0.315 0.000 1.140 61 V HN 0.633 nan 8.190 nan 0.000 0.505 62 L N -0.228 120.841 121.223 -0.256 0.000 2.079 62 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 62 L C 2.661 179.523 176.870 -0.013 0.000 1.081 62 L CA 2.440 57.206 54.840 -0.123 0.000 0.752 62 L CB -0.894 41.144 42.059 -0.035 0.000 0.896 62 L HN 0.506 nan 8.230 nan 0.000 0.433 63 H N -0.563 118.480 119.070 -0.046 0.000 2.357 63 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 63 H C 2.386 177.681 175.328 -0.056 0.000 1.082 63 H CA 0.671 56.696 56.048 -0.038 0.000 1.342 63 H CB 0.086 29.832 29.762 -0.026 0.000 1.389 63 H HN 0.387 nan 8.280 nan 0.000 0.511 64 A N 0.780 123.620 122.820 0.034 0.000 1.898 64 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 64 A C 2.579 180.127 177.584 -0.061 0.000 1.181 64 A CA 1.326 53.347 52.037 -0.027 0.000 0.620 64 A CB -0.772 18.187 19.000 -0.067 0.000 0.819 64 A HN 0.198 nan 8.150 nan 0.000 0.442 65 V N 0.311 120.169 119.914 -0.093 0.000 2.332 65 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 65 V C 2.544 178.579 176.094 -0.097 0.000 1.055 65 V CA 2.432 64.654 62.300 -0.130 0.000 1.038 65 V CB -0.646 31.078 31.823 -0.166 0.000 0.651 65 V HN 0.682 nan 8.190 nan 0.000 0.450 66 K N 0.053 120.430 120.400 -0.039 0.000 2.097 66 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 66 K C 2.050 178.641 176.600 -0.015 0.000 1.049 66 K CA 1.537 57.816 56.287 -0.013 0.000 0.933 66 K CB -0.160 32.358 32.500 0.031 0.000 0.717 66 K HN 0.420 nan 8.250 nan 0.000 0.442 67 N N 0.534 119.226 118.700 -0.013 0.000 2.149 67 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 67 N C 1.765 177.265 175.510 -0.018 0.000 1.019 67 N CA 1.280 54.323 53.050 -0.013 0.000 0.857 67 N CB -0.288 38.191 38.487 -0.013 0.000 0.997 67 N HN 0.028 nan 8.380 nan 0.000 0.426 68 V N 1.721 121.608 119.914 -0.045 0.000 2.270 68 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 68 V C 1.929 177.999 176.094 -0.039 0.000 1.043 68 V CA 1.416 63.682 62.300 -0.056 0.000 1.014 68 V CB -0.467 31.292 31.823 -0.107 0.000 0.645 68 V HN 0.298 nan 8.190 nan 0.000 0.447 69 N N 0.210 118.875 118.700 -0.058 0.000 2.216 69 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 69 N C 1.325 176.847 175.510 0.020 0.000 1.017 69 N CA 1.466 54.501 53.050 -0.027 0.000 0.861 69 N CB -0.171 38.284 38.487 -0.054 0.000 0.986 69 N HN 0.493 nan 8.380 nan 0.000 0.428 70 D N -0.967 119.442 120.400 0.014 0.000 2.392 70 D HA 0.124 4.764 4.640 -0.001 0.000 0.206 70 D C 1.634 177.955 176.300 0.034 0.000 1.046 70 D CA 0.205 54.222 54.000 0.027 0.000 0.865 70 D CB 0.816 41.628 40.800 0.020 0.000 0.969 70 D HN 0.008 nan 8.370 nan 0.000 0.509 71 V N -0.036 119.898 119.914 0.034 0.000 3.001 71 V HA 0.127 4.246 4.120 -0.001 0.000 0.228 71 V C 2.209 178.350 176.094 0.080 0.000 1.204 71 V CA 0.004 62.330 62.300 0.043 0.000 1.247 71 V CB 0.109 31.944 31.823 0.020 0.000 1.093 71 V HN -0.031 nan 8.190 nan 0.000 0.504 72 I N 1.247 121.865 120.570 0.080 0.000 2.179 72 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 72 I C 2.744 178.979 176.117 0.196 0.000 1.088 72 I CA 1.704 63.092 61.300 0.148 0.000 1.357 72 I CB -0.518 37.539 38.000 0.095 0.000 1.051 72 I HN 0.321 nan 8.210 nan 0.000 0.409 73 A N 1.360 124.246 122.820 0.111 0.000 1.865 73 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 73 A C 0.108 177.785 177.584 0.155 0.000 1.191 73 A CA 1.981 54.085 52.037 0.111 0.000 0.623 73 A CB -2.083 16.957 19.000 0.067 0.000 0.826 73 A HN 0.272 nan 8.150 nan 0.000 0.444 74 P HA -0.122 nan 4.420 nan 0.000 0.215 74 P C 1.671 179.058 177.300 0.146 0.000 1.153 74 P CA 2.058 65.228 63.100 0.115 0.000 0.853 74 P CB -0.138 31.616 31.700 0.089 0.000 0.788 75 A N -1.574 121.369 122.820 0.204 0.000 1.897 75 A HA -0.136 4.184 4.320 -0.001 0.000 0.215 75 A C 2.119 179.868 177.584 0.275 0.000 1.181 75 A CA 1.022 53.227 52.037 0.280 0.000 0.620 75 A CB -1.722 17.492 19.000 0.357 0.000 0.821 75 A HN 0.094 nan 8.150 nan 0.000 0.443 76 F N 0.763 120.800 119.950 0.145 0.000 2.102 76 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 76 F C 2.296 177.998 175.800 -0.162 0.000 1.105 76 F CA 2.014 59.953 58.000 -0.103 0.000 1.239 76 F CB -0.215 38.799 39.000 0.022 0.000 0.991 76 F HN 0.029 nan 8.300 nan 0.000 0.474 77 V N 0.064 120.115 119.914 0.228 0.000 2.490 77 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 77 V C 1.899 177.996 176.094 0.004 0.000 1.061 77 V CA 2.005 64.379 62.300 0.125 0.000 1.064 77 V CB -0.642 31.254 31.823 0.121 0.000 0.670 77 V HN 0.261 nan 8.190 nan 0.000 0.461 78 K N -0.218 120.177 120.400 -0.008 0.000 2.417 78 K HA 0.293 4.613 4.320 -0.001 0.000 0.196 78 K C 1.624 178.165 176.600 -0.097 0.000 1.023 78 K CA 0.545 56.815 56.287 -0.029 0.000 1.122 78 K CB 0.218 32.729 32.500 0.019 0.000 0.850 78 K HN 0.441 nan 8.250 nan 0.000 0.521 79 A N 1.298 123.968 122.820 -0.249 0.000 2.267 79 A HA -0.005 4.315 4.320 -0.001 0.000 0.213 79 A C 0.627 178.000 177.584 -0.353 0.000 1.192 79 A CA 0.095 51.893 52.037 -0.398 0.000 0.851 79 A CB -0.204 18.178 19.000 -1.028 0.000 0.881 79 A HN 0.465 nan 8.150 nan 0.000 0.494 80 N N -0.882 117.658 118.700 -0.267 0.000 2.758 80 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 80 N C -0.655 174.720 175.510 -0.226 0.000 1.076 80 N CA 0.620 53.559 53.050 -0.186 0.000 0.696 80 N CB -2.084 36.330 38.487 -0.123 0.000 0.979 80 N HN 0.518 nan 8.380 nan 0.000 0.550 81 I N 0.090 120.456 120.570 -0.339 0.000 2.428 81 I HA 0.099 4.269 4.170 -0.001 0.000 0.289 81 I C 0.653 176.666 176.117 -0.173 0.000 1.019 81 I CA -0.547 60.544 61.300 -0.348 0.000 1.351 81 I CB 0.735 38.330 38.000 -0.675 0.000 1.412 81 I HN 0.175 nan 8.210 nan 0.000 0.513 82 D N 5.621 125.952 120.400 -0.115 0.000 2.365 82 D HA 0.091 4.730 4.640 -0.001 0.000 0.237 82 D C 1.028 177.315 176.300 -0.023 0.000 1.190 82 D CA -0.450 53.517 54.000 -0.056 0.000 0.867 82 D CB 1.354 42.129 40.800 -0.041 0.000 1.050 82 D HN 0.357 nan 8.370 nan 0.000 0.491 83 V N 2.564 122.478 119.914 -0.000 0.000 2.720 83 V HA -0.191 3.928 4.120 -0.001 0.000 0.256 83 V C 1.832 177.944 176.094 0.030 0.000 1.082 83 V CA 1.171 63.493 62.300 0.036 0.000 1.101 83 V CB -0.707 31.128 31.823 0.020 0.000 0.693 83 V HN 0.385 nan 8.190 nan 0.000 0.479 84 K N 0.613 121.015 120.400 0.003 0.000 2.211 84 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 84 K C 0.937 177.606 176.600 0.116 0.000 1.050 84 K CA 1.159 57.474 56.287 0.046 0.000 0.945 84 K CB -0.198 32.308 32.500 0.009 0.000 0.732 84 K HN 0.488 nan 8.250 nan 0.000 0.451 85 D N 1.156 121.594 120.400 0.063 0.000 2.522 85 D HA -0.014 4.625 4.640 -0.001 0.000 0.218 85 D C 0.813 177.152 176.300 0.066 0.000 1.149 85 D CA 0.041 54.073 54.000 0.053 0.000 0.981 85 D CB 1.031 41.843 40.800 0.019 0.000 1.041 85 D HN -0.061 nan 8.370 nan 0.000 0.518 86 Q N 3.104 122.956 119.800 0.088 0.000 2.124 86 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 86 Q C 1.486 177.527 176.000 0.070 0.000 0.977 86 Q CA 1.579 57.437 55.803 0.092 0.000 0.850 86 Q CB 0.199 28.989 28.738 0.087 0.000 0.901 86 Q HN 0.351 nan 8.270 nan 0.000 0.429 87 K N -0.630 119.799 120.400 0.048 0.000 2.063 87 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 87 K C 2.016 178.644 176.600 0.047 0.000 1.048 87 K CA 1.199 57.510 56.287 0.039 0.000 0.928 87 K CB -0.272 32.241 32.500 0.023 0.000 0.713 87 K HN 0.290 nan 8.250 nan 0.000 0.442 88 A N 0.964 123.808 122.820 0.040 0.000 1.902 88 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 88 A C 2.361 179.980 177.584 0.058 0.000 1.181 88 A CA 1.348 53.405 52.037 0.034 0.000 0.623 88 A CB -0.663 18.335 19.000 -0.003 0.000 0.818 88 A HN 0.067 nan 8.150 nan 0.000 0.443 89 V N 0.818 120.775 119.914 0.072 0.000 2.252 89 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 89 V C 2.185 178.413 176.094 0.223 0.000 1.056 89 V CA 2.460 64.853 62.300 0.155 0.000 1.022 89 V CB -0.763 31.188 31.823 0.215 0.000 0.641 89 V HN 0.529 nan 8.190 nan 0.000 0.445 90 D N -0.546 119.944 120.400 0.150 0.000 2.149 90 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 90 D C 1.926 178.288 176.300 0.103 0.000 0.972 90 D CA 1.084 55.157 54.000 0.122 0.000 0.835 90 D CB -0.382 40.462 40.800 0.073 0.000 0.966 90 D HN 0.390 nan 8.370 nan 0.000 0.476 91 D N 0.229 120.683 120.400 0.089 0.000 2.133 91 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 91 D C 1.797 178.148 176.300 0.085 0.000 0.997 91 D CA 0.568 54.608 54.000 0.066 0.000 0.840 91 D CB -0.472 40.363 40.800 0.058 0.000 0.947 91 D HN 0.184 nan 8.370 nan 0.000 0.452 92 F N 0.992 120.937 119.950 -0.009 0.000 2.075 92 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 92 F C 2.217 178.035 175.800 0.031 0.000 1.113 92 F CA 1.115 59.105 58.000 -0.018 0.000 1.218 92 F CB -0.310 38.635 39.000 -0.093 0.000 0.984 92 F HN -0.104 nan 8.300 nan 0.000 0.472 93 L N -0.079 121.261 121.223 0.195 0.000 2.042 93 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 93 L C 2.476 179.325 176.870 -0.035 0.000 1.076 93 L CA 1.537 56.438 54.840 0.103 0.000 0.749 93 L CB -0.735 41.431 42.059 0.180 0.000 0.893 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 I N -0.366 120.193 120.570 -0.018 0.000 2.226 94 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 94 I C 2.769 178.836 176.117 -0.082 0.000 1.100 94 I CA 1.599 62.876 61.300 -0.038 0.000 1.374 94 I CB -0.271 37.720 38.000 -0.016 0.000 1.057 94 I HN 0.359 nan 8.210 nan 0.000 0.413 95 S N 0.597 116.221 115.700 -0.127 0.000 2.423 95 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 95 S C 1.938 176.417 174.600 -0.201 0.000 1.014 95 S CA 0.624 58.731 58.200 -0.156 0.000 0.965 95 S CB -0.432 62.667 63.200 -0.169 0.000 0.785 95 S HN 0.250 nan 8.310 nan 0.000 0.495 96 L N 2.377 123.433 121.223 -0.277 0.000 2.044 96 L HA 0.078 4.417 4.340 -0.001 0.000 0.205 96 L C 2.337 179.130 176.870 -0.128 0.000 1.075 96 L CA 2.141 56.834 54.840 -0.245 0.000 0.747 96 L CB -1.020 40.867 42.059 -0.285 0.000 0.903 96 L HN 0.439 nan 8.230 nan 0.000 0.435 97 D N -1.048 119.293 120.400 -0.098 0.000 2.097 97 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 97 D C 1.622 177.889 176.300 -0.056 0.000 0.984 97 D CA 1.428 55.391 54.000 -0.061 0.000 0.826 97 D CB -0.106 40.667 40.800 -0.045 0.000 0.973 97 D HN 0.353 nan 8.370 nan 0.000 0.460 98 G N -0.021 108.743 108.800 -0.060 0.000 2.168 98 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 98 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 98 G C 0.400 175.278 174.900 -0.036 0.000 0.997 98 G CA 1.152 46.222 45.100 -0.050 0.000 0.708 98 G HN 0.783 nan 8.290 nan 0.000 0.520 99 T N -4.111 110.425 114.554 -0.031 0.000 2.908 99 T HA 0.825 5.174 4.350 -0.001 0.000 0.290 99 T C 1.393 176.082 174.700 -0.019 0.000 1.034 99 T CA 0.278 62.365 62.100 -0.023 0.000 1.010 99 T CB 1.973 70.830 68.868 -0.019 0.000 1.068 99 T HN 1.331 nan 8.240 nan 0.000 0.481 100 A N 2.474 125.286 122.820 -0.014 0.000 1.883 100 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 100 A C 1.974 179.553 177.584 -0.007 0.000 1.186 100 A CA 1.886 53.916 52.037 -0.011 0.000 0.624 100 A CB -0.879 18.117 19.000 -0.006 0.000 0.822 100 A HN 0.975 nan 8.150 nan 0.000 0.444 101 N N -1.368 117.330 118.700 -0.003 0.000 2.235 101 N HA 0.041 4.780 4.740 -0.001 0.000 0.209 101 N C -0.271 175.235 175.510 -0.007 0.000 1.122 101 N CA 0.488 53.539 53.050 0.000 0.000 0.845 101 N CB -0.150 38.342 38.487 0.009 0.000 1.004 101 N HN 0.476 nan 8.380 nan 0.000 0.499 102 K N -0.032 120.361 120.400 -0.012 0.000 3.096 102 K HA -0.158 4.161 4.320 -0.001 0.000 0.266 102 K C 0.394 176.985 176.600 -0.016 0.000 1.043 102 K CA 0.778 57.055 56.287 -0.016 0.000 0.758 102 K CB -1.992 30.498 32.500 -0.017 0.000 1.260 102 K HN 0.545 nan 8.250 nan 0.000 0.481 103 S N -0.815 114.877 115.700 -0.014 0.000 2.528 103 S HA -0.049 4.420 4.470 -0.001 0.000 0.219 103 S C 1.631 176.222 174.600 -0.015 0.000 0.985 103 S CA 0.662 58.855 58.200 -0.012 0.000 0.914 103 S CB 0.312 63.507 63.200 -0.008 0.000 0.776 103 S HN 0.376 nan 8.310 nan 0.000 0.526 104 K N 1.996 122.384 120.400 -0.019 0.000 2.021 104 K HA 0.251 4.570 4.320 -0.001 0.000 0.205 104 K C 1.749 178.336 176.600 -0.022 0.000 1.047 104 K CA 1.319 57.592 56.287 -0.023 0.000 0.943 104 K CB -0.554 31.929 32.500 -0.028 0.000 0.725 104 K HN 0.434 nan 8.250 nan 0.000 0.439 105 L N -0.969 120.241 121.223 -0.022 0.000 2.408 105 L HA 0.317 4.656 4.340 -0.001 0.000 0.215 105 L C 0.361 177.220 176.870 -0.018 0.000 1.081 105 L CA 0.082 54.910 54.840 -0.019 0.000 0.840 105 L CB 0.073 42.120 42.059 -0.019 0.000 1.002 105 L HN 0.475 nan 8.230 nan 0.000 0.468 106 G N -0.465 108.324 108.800 -0.019 0.000 3.055 106 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.686 106 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.686 106 G C 0.454 175.336 174.900 -0.029 0.000 1.087 106 G CA -0.345 44.742 45.100 -0.022 0.000 0.779 106 G HN 0.156 nan 8.290 nan 0.000 0.599 107 A N 1.906 124.708 122.820 -0.029 0.000 2.019 107 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 107 A C 2.216 179.773 177.584 -0.045 0.000 1.164 107 A CA 2.123 54.141 52.037 -0.033 0.000 0.644 107 A CB -0.343 18.640 19.000 -0.028 0.000 0.805 107 A HN 1.633 nan 8.150 nan 0.000 0.449 108 N N 0.301 118.970 118.700 -0.052 0.000 2.515 108 N HA 0.134 4.873 4.740 -0.001 0.000 0.185 108 N C 1.237 176.702 175.510 -0.076 0.000 1.109 108 N CA 1.234 54.243 53.050 -0.069 0.000 0.903 108 N CB -0.347 38.093 38.487 -0.079 0.000 0.969 108 N HN 0.354 nan 8.380 nan 0.000 0.450 109 A N 0.914 123.697 122.820 -0.062 0.000 1.924 109 A HA 0.277 4.597 4.320 -0.001 0.000 0.211 109 A C 2.255 179.805 177.584 -0.057 0.000 1.198 109 A CA 0.127 52.126 52.037 -0.063 0.000 0.657 109 A CB -0.304 18.669 19.000 -0.046 0.000 0.852 109 A HN 0.177 nan 8.150 nan 0.000 0.454 110 I N -0.572 119.973 120.570 -0.042 0.000 2.163 110 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 110 I C 2.415 178.504 176.117 -0.047 0.000 1.081 110 I CA 1.099 62.382 61.300 -0.028 0.000 1.353 110 I CB -0.220 37.772 38.000 -0.013 0.000 1.054 110 I HN 0.367 nan 8.210 nan 0.000 0.407 111 L N 1.259 122.444 121.223 -0.062 0.000 2.042 111 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 111 L C 2.361 179.160 176.870 -0.118 0.000 1.076 111 L CA 2.267 57.054 54.840 -0.088 0.000 0.749 111 L CB -1.231 40.773 42.059 -0.092 0.000 0.893 111 L HN 0.221 nan 8.230 nan 0.000 0.432 112 G N -1.100 107.634 108.800 -0.110 0.000 2.469 112 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 112 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 112 G C 1.502 176.330 174.900 -0.121 0.000 1.150 112 G CA 1.270 46.300 45.100 -0.116 0.000 0.763 112 G HN 0.366 nan 8.290 nan 0.000 0.561 113 V N 0.558 120.395 119.914 -0.127 0.000 2.358 113 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 113 V C 2.958 178.974 176.094 -0.130 0.000 1.047 113 V CA 2.077 64.269 62.300 -0.180 0.000 1.035 113 V CB -0.519 31.163 31.823 -0.234 0.000 0.658 113 V HN 0.465 nan 8.190 nan 0.000 0.452 114 S N -0.156 115.498 115.700 -0.076 0.000 2.365 114 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 114 S C 1.918 176.469 174.600 -0.081 0.000 1.039 114 S CA 1.902 60.080 58.200 -0.038 0.000 1.033 114 S CB -0.313 62.862 63.200 -0.043 0.000 0.887 114 S HN 0.511 nan 8.310 nan 0.000 0.447 115 L N 0.720 121.836 121.223 -0.178 0.000 2.072 115 L HA 0.014 4.353 4.340 -0.001 0.000 0.205 115 L C 2.918 179.730 176.870 -0.097 0.000 1.079 115 L CA 1.118 55.782 54.840 -0.292 0.000 0.752 115 L CB -0.707 41.041 42.059 -0.519 0.000 0.906 115 L HN 0.388 nan 8.230 nan 0.000 0.436 116 A N 0.195 122.976 122.820 -0.065 0.000 1.969 116 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 116 A C 2.542 180.128 177.584 0.003 0.000 1.169 116 A CA 1.552 53.596 52.037 0.012 0.000 0.635 116 A CB -0.582 18.421 19.000 0.006 0.000 0.810 116 A HN 0.387 nan 8.150 nan 0.000 0.445 117 A N 0.497 123.304 122.820 -0.022 0.000 1.908 117 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 117 A C 2.535 180.120 177.584 0.002 0.000 1.181 117 A CA 2.440 54.480 52.037 0.006 0.000 0.627 117 A CB -1.014 18.041 19.000 0.091 0.000 0.818 117 A HN 1.038 nan 8.150 nan 0.000 0.445 118 S N -0.102 115.643 115.700 0.074 0.000 2.382 118 S HA -0.187 4.283 4.470 -0.001 0.000 0.228 118 S C 2.014 176.658 174.600 0.073 0.000 1.027 118 S CA 1.187 59.496 58.200 0.182 0.000 0.991 118 S CB -0.484 62.909 63.200 0.323 0.000 0.823 118 S HN 0.629 nan 8.310 nan 0.000 0.469 119 R N 1.424 121.943 120.500 0.031 0.000 2.075 119 R HA 0.107 4.446 4.340 -0.001 0.000 0.232 119 R C 2.811 178.778 176.300 -0.555 0.000 1.126 119 R CA 1.254 57.310 56.100 -0.074 0.000 0.963 119 R CB -0.839 29.532 30.300 0.118 0.000 0.858 119 R HN 0.581 nan 8.270 nan 0.000 0.435 120 A N 1.488 123.859 122.820 -0.749 0.000 1.902 120 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 120 A C 2.406 179.584 177.584 -0.675 0.000 1.181 120 A CA 1.629 52.928 52.037 -1.231 0.000 0.623 120 A CB -0.577 18.076 19.000 -0.579 0.000 0.818 120 A HN 0.387 nan 8.150 nan 0.000 0.443 121 A N -0.007 122.549 122.820 -0.439 0.000 1.877 121 A HA 0.122 4.442 4.320 -0.001 0.000 0.216 121 A C 2.524 179.756 177.584 -0.588 0.000 1.186 121 A CA 2.214 53.976 52.037 -0.458 0.000 0.620 121 A CB -1.100 17.617 19.000 -0.471 0.000 0.822 121 A HN 1.106 nan 8.150 nan 0.000 0.443 122 A N -0.233 122.229 122.820 -0.596 0.000 1.940 122 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 122 A C 2.484 179.913 177.584 -0.259 0.000 1.176 122 A CA 2.242 54.047 52.037 -0.388 0.000 0.631 122 A CB -0.954 17.935 19.000 -0.185 0.000 0.814 122 A HN 1.082 nan 8.150 nan 0.000 0.446 123 A N -0.612 122.031 122.820 -0.295 0.000 1.930 123 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 123 A C 2.024 179.537 177.584 -0.117 0.000 1.175 123 A CA 1.635 53.583 52.037 -0.149 0.000 0.627 123 A CB -0.503 18.450 19.000 -0.079 0.000 0.815 123 A HN 0.659 nan 8.150 nan 0.000 0.443 124 E N 0.144 120.235 120.200 -0.182 0.000 2.085 124 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 124 E C 1.614 178.157 176.600 -0.097 0.000 0.994 124 E CA 1.418 57.749 56.400 -0.115 0.000 0.801 124 E CB -0.094 29.529 29.700 -0.129 0.000 0.743 124 E HN 0.602 nan 8.360 nan 0.000 0.453 125 K N 0.281 120.599 120.400 -0.136 0.000 2.486 125 K HA -0.048 4.271 4.320 -0.001 0.000 0.194 125 K C 0.511 177.071 176.600 -0.066 0.000 1.033 125 K CA 0.413 56.643 56.287 -0.096 0.000 1.004 125 K CB 0.013 32.444 32.500 -0.116 0.000 0.798 125 K HN 0.071 nan 8.250 nan 0.000 0.495 126 N N 0.562 119.222 118.700 -0.066 0.000 2.725 126 N HA -0.150 4.589 4.740 -0.001 0.000 0.251 126 N C -1.213 174.266 175.510 -0.052 0.000 1.031 126 N CA 0.867 53.891 53.050 -0.043 0.000 0.720 126 N CB -1.226 37.247 38.487 -0.023 0.000 0.930 126 N HN 0.122 nan 8.380 nan 0.000 0.543 127 V N -2.919 116.947 119.914 -0.080 0.000 2.962 127 V HA 0.877 4.996 4.120 -0.001 0.000 0.313 127 V C -2.280 173.716 176.094 -0.163 0.000 1.099 127 V CA -2.063 60.173 62.300 -0.107 0.000 0.971 127 V CB 2.001 33.775 31.823 -0.082 0.000 1.028 127 V HN -0.049 nan 8.190 nan 0.000 0.430 128 P HA 0.169 nan 4.420 nan 0.000 0.268 128 P C 0.735 177.802 177.300 -0.388 0.000 1.208 128 P CA -0.251 62.612 63.100 -0.395 0.000 0.777 128 P CB 0.618 31.821 31.700 -0.828 0.000 0.875 129 L N 3.633 124.723 121.223 -0.222 0.000 2.013 129 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 129 L C 2.168 178.974 176.870 -0.108 0.000 1.073 129 L CA 1.996 56.780 54.840 -0.093 0.000 0.753 129 L CB -1.705 40.341 42.059 -0.022 0.000 0.890 129 L HN 0.516 nan 8.230 nan 0.000 0.432 130 Y N -1.289 118.984 120.300 -0.045 0.000 2.274 130 Y HA -0.152 4.397 4.550 -0.001 0.000 0.290 130 Y C 2.414 178.352 175.900 0.062 0.000 1.145 130 Y CA 1.537 59.611 58.100 -0.043 0.000 1.203 130 Y CB -1.123 37.278 38.460 -0.098 0.000 0.984 130 Y HN 0.094 nan 8.280 nan 0.000 0.533 131 K N 0.332 120.555 120.400 -0.295 0.000 2.057 131 K HA -0.251 4.068 4.320 -0.001 0.000 0.206 131 K C 2.063 178.709 176.600 0.075 0.000 1.050 131 K CA 1.842 58.142 56.287 0.023 0.000 0.935 131 K CB -0.693 31.739 32.500 -0.113 0.000 0.715 131 K HN 0.576 nan 8.250 nan 0.000 0.439 132 H N 1.145 120.173 119.070 -0.070 0.000 2.352 132 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 132 H C 2.040 177.380 175.328 0.019 0.000 1.097 132 H CA 1.992 58.024 56.048 -0.027 0.000 1.311 132 H CB -0.301 29.433 29.762 -0.047 0.000 1.377 132 H HN 0.109 nan 8.280 nan 0.000 0.504 133 L N -0.425 120.747 121.223 -0.085 0.000 2.083 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 133 L C 2.879 179.729 176.870 -0.035 0.000 1.083 133 L CA 0.938 55.721 54.840 -0.097 0.000 0.752 133 L CB -0.777 41.264 42.059 -0.031 0.000 0.899 133 L HN 0.409 nan 8.230 nan 0.000 0.433 134 A N 0.226 123.077 122.820 0.051 0.000 1.883 134 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 134 A C 1.925 179.502 177.584 -0.012 0.000 1.186 134 A CA 2.148 54.215 52.037 0.049 0.000 0.624 134 A CB -0.576 18.493 19.000 0.115 0.000 0.822 134 A HN 0.355 nan 8.150 nan 0.000 0.444 135 D N 0.114 120.499 120.400 -0.025 0.000 2.092 135 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 135 D C 1.935 178.191 176.300 -0.073 0.000 0.994 135 D CA 1.213 55.191 54.000 -0.037 0.000 0.828 135 D CB -0.447 40.353 40.800 -0.001 0.000 0.963 135 D HN 0.450 nan 8.370 nan 0.000 0.450 136 L N 0.700 121.826 121.223 -0.160 0.000 2.083 136 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 136 L C 2.195 179.032 176.870 -0.055 0.000 1.083 136 L CA 1.418 56.176 54.840 -0.137 0.000 0.752 136 L CB -0.385 41.545 42.059 -0.215 0.000 0.899 136 L HN 0.090 nan 8.230 nan 0.000 0.433 137 S N -1.896 113.784 115.700 -0.034 0.000 2.556 137 S HA 0.048 4.517 4.470 -0.001 0.000 0.216 137 S C 0.790 175.395 174.600 0.007 0.000 0.970 137 S CA -0.393 57.812 58.200 0.007 0.000 0.912 137 S CB 0.063 63.288 63.200 0.042 0.000 0.790 137 S HN 0.304 nan 8.310 nan 0.000 0.504 138 K N 1.700 122.092 120.400 -0.014 0.000 3.071 138 K HA -0.145 4.174 4.320 -0.001 0.000 0.265 138 K C -0.067 176.513 176.600 -0.033 0.000 1.060 138 K CA 0.749 57.023 56.287 -0.021 0.000 0.767 138 K CB -2.537 29.954 32.500 -0.015 0.000 1.241 138 K HN 0.772 nan 8.250 nan 0.000 0.486 139 S N 0.407 116.084 115.700 -0.039 0.000 2.610 139 S HA 0.294 4.764 4.470 -0.001 0.000 0.273 139 S C 0.125 174.648 174.600 -0.128 0.000 1.274 139 S CA -0.904 57.254 58.200 -0.070 0.000 1.023 139 S CB 2.156 65.330 63.200 -0.043 0.000 0.962 139 S HN 0.314 nan 8.310 nan 0.000 0.523 140 K N 0.838 121.146 120.400 -0.154 0.000 2.401 140 K HA 0.140 4.459 4.320 -0.001 0.000 0.278 140 K C 0.269 176.681 176.600 -0.314 0.000 1.018 140 K CA 0.340 56.516 56.287 -0.184 0.000 0.981 140 K CB 0.212 32.621 32.500 -0.151 0.000 0.933 140 K HN 0.875 nan 8.250 nan 0.000 0.477 141 T N -0.529 113.810 114.554 -0.359 0.000 3.380 141 T HA 0.152 4.501 4.350 -0.001 0.000 0.289 141 T C -0.625 173.863 174.700 -0.354 0.000 1.012 141 T CA -0.505 61.188 62.100 -0.679 0.000 0.944 141 T CB -0.231 68.246 68.868 -0.652 0.000 1.172 141 T HN 0.397 nan 8.240 nan 0.000 0.502 142 S N 0.832 116.417 115.700 -0.192 0.000 2.564 142 S HA 0.469 4.938 4.470 -0.001 0.000 0.141 142 S C -3.108 171.465 174.600 -0.045 0.000 1.474 142 S CA -0.942 57.216 58.200 -0.069 0.000 1.236 142 S CB 0.994 64.165 63.200 -0.048 0.000 1.481 142 S HN 0.320 nan 8.310 nan 0.000 0.397 143 P HA 0.481 nan 4.420 nan 0.000 0.283 143 P C -0.711 176.578 177.300 -0.018 0.000 1.278 143 P CA -0.662 62.452 63.100 0.023 0.000 0.834 143 P CB 0.781 32.517 31.700 0.060 0.000 1.150 144 Y N -0.867 119.431 120.300 -0.004 0.000 2.385 144 Y HA 0.247 4.796 4.550 -0.001 0.000 0.346 144 Y C 0.851 176.736 175.900 -0.024 0.000 1.270 144 Y CA 0.180 58.268 58.100 -0.020 0.000 1.472 144 Y CB 0.506 38.941 38.460 -0.042 0.000 1.354 144 Y HN -0.035 nan 8.280 nan 0.000 0.611 145 V N 3.986 123.983 119.914 0.140 0.000 2.444 145 V HA 0.299 4.419 4.120 -0.001 0.000 0.294 145 V C -0.429 175.701 176.094 0.060 0.000 1.022 145 V CA -0.977 61.365 62.300 0.071 0.000 0.850 145 V CB 1.306 33.138 31.823 0.016 0.000 0.992 145 V HN 0.505 nan 8.190 nan 0.000 0.426 146 L N 7.612 128.880 121.223 0.074 0.000 2.350 146 L HA 0.516 4.855 4.340 -0.001 0.000 0.275 146 L C -2.143 174.790 176.870 0.105 0.000 1.099 146 L CA -1.615 53.275 54.840 0.083 0.000 0.808 146 L CB 1.583 43.755 42.059 0.188 0.000 1.149 146 L HN 0.410 nan 8.230 nan 0.000 0.442 147 P HA 0.127 nan 4.420 nan 0.000 0.282 147 P C -0.634 176.843 177.300 0.296 0.000 1.249 147 P CA -0.399 62.788 63.100 0.145 0.000 0.806 147 P CB 1.428 33.214 31.700 0.143 0.000 0.984 148 V N 5.257 125.226 119.914 0.092 0.000 2.529 148 V HA 0.087 4.206 4.120 -0.001 0.000 0.292 148 V C -1.691 174.569 176.094 0.277 0.000 1.028 148 V CA -0.962 61.438 62.300 0.166 0.000 1.074 148 V CB 0.048 31.843 31.823 -0.047 0.000 0.958 148 V HN 0.583 nan 8.190 nan 0.000 0.481 149 P HA 0.276 nan 4.420 nan 0.000 0.287 149 P C -0.826 176.500 177.300 0.044 0.000 1.294 149 P CA -0.308 62.917 63.100 0.207 0.000 0.776 149 P CB 0.351 32.153 31.700 0.171 0.000 0.889 150 F N 3.599 123.527 119.950 -0.038 0.000 2.405 150 F HA 0.245 4.771 4.527 -0.001 0.000 0.358 150 F C 0.812 176.578 175.800 -0.056 0.000 1.151 150 F CA -0.399 57.561 58.000 -0.068 0.000 1.161 150 F CB 0.317 39.270 39.000 -0.078 0.000 1.245 150 F HN 0.027 nan 8.300 nan 0.000 0.545 151 L N 4.349 125.578 121.223 0.010 0.000 2.265 151 L HA 0.220 4.559 4.340 -0.001 0.000 0.288 151 L C 0.578 177.477 176.870 0.048 0.000 1.058 151 L CA -0.501 54.338 54.840 -0.001 0.000 0.809 151 L CB 0.559 42.583 42.059 -0.058 0.000 1.179 151 L HN 0.557 nan 8.230 nan 0.000 0.429 152 N N 2.566 121.308 118.700 0.069 0.000 2.411 152 N HA 0.014 4.753 4.740 -0.001 0.000 0.261 152 N C 0.524 176.122 175.510 0.146 0.000 1.248 152 N CA 0.112 53.236 53.050 0.124 0.000 0.885 152 N CB 1.467 40.044 38.487 0.149 0.000 1.062 152 N HN 0.565 nan 8.380 nan 0.000 0.471 153 V N 2.183 122.203 119.914 0.178 0.000 3.431 153 V HA 0.440 4.559 4.120 -0.001 0.000 0.255 153 V C 0.323 176.506 176.094 0.148 0.000 1.403 153 V CA -0.031 62.393 62.300 0.206 0.000 1.101 153 V CB 0.114 32.035 31.823 0.162 0.000 0.891 153 V HN 0.491 nan 8.190 nan 0.000 0.446 154 L N 1.359 122.678 121.223 0.159 0.000 2.472 154 L HA 0.659 4.999 4.340 -0.001 0.000 0.260 154 L C -1.842 175.166 176.870 0.230 0.000 0.963 154 L CA -0.304 54.600 54.840 0.107 0.000 0.829 154 L CB 2.379 44.407 42.059 -0.051 0.000 1.348 154 L HN 0.247 nan 8.230 nan 0.000 0.408 155 N N 2.491 121.294 118.700 0.171 0.000 2.240 155 N HA 0.719 5.458 4.740 -0.001 0.000 0.302 155 N C -0.686 174.924 175.510 0.167 0.000 1.106 155 N CA -0.336 52.849 53.050 0.225 0.000 0.778 155 N CB 2.507 41.145 38.487 0.251 0.000 1.431 155 N HN 0.786 nan 8.380 nan 0.000 0.479 156 G N -0.768 108.144 108.800 0.186 0.000 3.195 156 G HA2 0.662 4.621 3.960 -0.001 0.000 0.217 156 G HA3 0.662 4.621 3.960 -0.001 0.000 0.217 156 G C 0.273 175.226 174.900 0.088 0.000 1.166 156 G CA 0.015 45.190 45.100 0.126 0.000 0.812 156 G HN 0.748 nan 8.290 nan 0.000 0.617 157 G N -0.252 108.611 108.800 0.106 0.000 2.596 157 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.295 157 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.295 157 G C 1.668 176.666 174.900 0.164 0.000 1.240 157 G CA 1.862 47.096 45.100 0.224 0.000 0.985 157 G HN 2.074 nan 8.290 nan 0.000 0.555 158 S N -0.426 115.435 115.700 0.269 0.000 2.603 158 S HA 0.016 4.485 4.470 -0.001 0.000 0.229 158 S C 1.561 176.348 174.600 0.313 0.000 0.972 158 S CA 1.743 60.103 58.200 0.266 0.000 0.935 158 S CB -0.192 63.203 63.200 0.325 0.000 0.769 158 S HN 0.728 nan 8.310 nan 0.000 0.536 159 H N 1.431 120.563 119.070 0.104 0.000 2.539 159 H HA 0.692 5.247 4.556 -0.002 0.000 0.269 159 H C 0.735 176.085 175.328 0.038 0.000 0.980 159 H CA -0.168 55.920 56.048 0.068 0.000 1.152 159 H CB -0.015 29.792 29.762 0.075 0.000 1.407 159 H HN 0.630 nan 8.280 nan 0.000 0.564 160 A N -0.749 122.148 122.820 0.129 0.000 2.602 160 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 160 A C 0.735 178.315 177.584 -0.006 0.000 1.114 160 A CA -0.296 51.769 52.037 0.046 0.000 0.683 160 A CB 0.581 19.594 19.000 0.023 0.000 1.281 160 A HN 0.285 nan 8.150 nan 0.000 0.416 161 G N -0.630 108.155 108.800 -0.025 0.000 2.485 161 G HA2 0.621 4.580 3.960 -0.001 0.000 0.260 161 G HA3 0.621 4.580 3.960 -0.001 0.000 0.260 161 G C 0.967 175.829 174.900 -0.065 0.000 1.459 161 G CA 0.415 45.489 45.100 -0.044 0.000 1.060 161 G HN 2.519 nan 8.290 nan 0.000 0.546 162 G N -1.882 106.883 108.800 -0.059 0.000 2.697 162 G HA2 0.264 4.223 3.960 -0.001 0.000 0.240 162 G HA3 0.264 4.223 3.960 -0.001 0.000 0.240 162 G C 0.917 175.760 174.900 -0.095 0.000 1.346 162 G CA 0.851 45.914 45.100 -0.062 0.000 0.887 162 G HN 1.805 nan 8.290 nan 0.000 0.569 163 A N -1.244 121.523 122.820 -0.088 0.000 2.288 163 A HA 0.617 4.936 4.320 -0.001 0.000 0.216 163 A C 1.248 178.756 177.584 -0.127 0.000 1.199 163 A CA 1.200 53.169 52.037 -0.114 0.000 0.891 163 A CB 0.099 19.056 19.000 -0.072 0.000 0.923 163 A HN 1.963 nan 8.150 nan 0.000 0.500 164 L N 0.902 122.073 121.223 -0.088 0.000 2.615 164 L HA 0.296 4.635 4.340 -0.001 0.000 0.271 164 L C 1.250 178.099 176.870 -0.035 0.000 1.183 164 L CA 0.573 55.385 54.840 -0.047 0.000 0.933 164 L CB 0.342 42.392 42.059 -0.015 0.000 1.199 164 L HN 0.229 nan 8.230 nan 0.000 0.487 165 A N 6.104 128.897 122.820 -0.045 0.000 1.935 165 A HA 0.168 4.487 4.320 -0.001 0.000 0.214 165 A C 0.972 178.619 177.584 0.105 0.000 1.178 165 A CA 0.238 52.291 52.037 0.028 0.000 0.640 165 A CB -0.444 18.375 19.000 -0.301 0.000 0.825 165 A HN 0.659 nan 8.150 nan 0.000 0.447 166 L N 0.541 121.798 121.223 0.057 0.000 2.455 166 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 166 L C 1.571 178.498 176.870 0.095 0.000 1.174 166 L CA -0.093 54.798 54.840 0.085 0.000 0.869 166 L CB 0.615 42.682 42.059 0.012 0.000 1.130 166 L HN 0.548 nan 8.230 nan 0.000 0.474 167 Q N 2.463 122.266 119.800 0.005 0.000 2.096 167 Q HA -0.030 4.309 4.340 -0.001 0.000 0.197 167 Q C 0.307 176.298 176.000 -0.015 0.000 0.964 167 Q CA 1.050 56.828 55.803 -0.042 0.000 0.838 167 Q CB 0.514 29.168 28.738 -0.141 0.000 0.906 167 Q HN 0.703 nan 8.270 nan 0.000 0.444 168 E N -0.815 119.291 120.200 -0.156 0.000 2.290 168 E HA 0.335 4.684 4.350 -0.001 0.000 0.274 168 E C -1.703 174.698 176.600 -0.332 0.000 0.889 168 E CA -0.552 55.806 56.400 -0.071 0.000 0.760 168 E CB 1.102 30.799 29.700 -0.005 0.000 1.206 168 E HN 0.072 nan 8.360 nan 0.000 0.419 169 F N 3.837 123.802 119.950 0.025 0.000 2.477 169 F HA 0.499 5.025 4.527 -0.001 0.000 0.335 169 F C 0.038 175.859 175.800 0.035 0.000 1.130 169 F CA -0.664 57.342 58.000 0.010 0.000 0.948 169 F CB 1.707 40.693 39.000 -0.024 0.000 1.154 169 F HN 0.276 nan 8.300 nan 0.000 0.439 170 M N 4.834 124.529 119.600 0.158 0.000 2.598 170 M HA 0.630 5.109 4.480 -0.001 0.000 0.317 170 M C -0.666 175.671 176.300 0.061 0.000 1.179 170 M CA -0.931 54.443 55.300 0.124 0.000 0.936 170 M CB 2.749 35.450 32.600 0.168 0.000 1.713 170 M HN 0.519 nan 8.290 nan 0.000 0.460 171 I N -0.350 120.216 120.570 -0.007 0.000 2.525 171 I HA 0.944 5.113 4.170 -0.001 0.000 0.301 171 I C -0.750 175.197 176.117 -0.283 0.000 0.992 171 I CA -0.805 60.435 61.300 -0.099 0.000 1.162 171 I CB 1.881 39.851 38.000 -0.050 0.000 1.332 171 I HN 0.698 nan 8.210 nan 0.000 0.458 172 A N 5.420 127.982 122.820 -0.431 0.000 2.410 172 A HA 0.714 5.033 4.320 -0.001 0.000 0.289 172 A C -2.667 174.674 177.584 -0.404 0.000 1.200 172 A CA -1.517 50.086 52.037 -0.724 0.000 0.751 172 A CB 0.717 18.795 19.000 -1.536 0.000 1.161 172 A HN 0.597 nan 8.150 nan 0.000 0.459 173 P HA 0.103 nan 4.420 nan 0.000 0.230 173 P C 1.195 178.496 177.300 0.000 0.000 1.791 173 P CA 0.197 63.217 63.100 -0.134 0.000 1.020 173 P CB -0.065 31.537 31.700 -0.164 0.000 1.977 174 T N -2.903 111.625 114.554 -0.044 0.000 2.962 174 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 174 T C 1.958 176.756 174.700 0.163 0.000 1.088 174 T CA 1.229 63.368 62.100 0.065 0.000 1.127 174 T CB -0.800 68.092 68.868 0.040 0.000 0.883 174 T HN 0.249 nan 8.240 nan 0.000 0.493 175 G N 0.966 109.824 108.800 0.097 0.000 2.848 175 G HA2 0.458 4.417 3.960 -0.001 0.000 0.208 175 G HA3 0.458 4.417 3.960 -0.001 0.000 0.208 175 G C 0.578 175.532 174.900 0.089 0.000 1.152 175 G CA 0.071 45.225 45.100 0.091 0.000 0.789 175 G HN 0.849 nan 8.290 nan 0.000 0.531 176 A N -0.034 122.847 122.820 0.102 0.000 2.332 176 A HA 0.618 4.938 4.320 -0.001 0.000 0.258 176 A C 1.247 178.845 177.584 0.024 0.000 1.087 176 A CA -0.360 51.649 52.037 -0.046 0.000 0.802 176 A CB 0.779 19.602 19.000 -0.294 0.000 1.042 176 A HN 0.068 nan 8.150 nan 0.000 0.489 177 K N -0.173 120.172 120.400 -0.091 0.000 2.352 177 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 177 K C 0.474 177.029 176.600 -0.076 0.000 1.038 177 K CA 1.266 57.558 56.287 0.008 0.000 1.023 177 K CB 0.126 32.633 32.500 0.011 0.000 0.840 177 K HN 0.921 nan 8.250 nan 0.000 0.519 178 T N -3.475 110.848 114.554 -0.384 0.000 2.883 178 T HA 0.332 4.681 4.350 -0.001 0.000 0.296 178 T C 0.635 174.827 174.700 -0.847 0.000 1.117 178 T CA -0.840 61.032 62.100 -0.380 0.000 1.006 178 T CB 0.985 69.758 68.868 -0.157 0.000 1.191 178 T HN -0.076 nan 8.240 nan 0.000 0.508 179 F N 1.779 121.385 119.950 -0.573 0.000 2.134 179 F HA 0.083 4.610 4.527 -0.001 0.000 0.299 179 F C 2.595 178.208 175.800 -0.312 0.000 1.097 179 F CA 2.105 59.854 58.000 -0.418 0.000 1.264 179 F CB -0.813 38.170 39.000 -0.029 0.000 1.001 179 F HN 0.811 nan 8.300 nan 0.000 0.479 180 A N -0.008 122.726 122.820 -0.144 0.000 1.892 180 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 180 A C 2.283 179.688 177.584 -0.299 0.000 1.188 180 A CA 2.060 53.993 52.037 -0.173 0.000 0.631 180 A CB -1.149 17.818 19.000 -0.055 0.000 0.822 180 A HN 0.605 nan 8.150 nan 0.000 0.447 181 E N -0.196 119.810 120.200 -0.324 0.000 2.077 181 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 181 E C 2.197 178.556 176.600 -0.401 0.000 0.989 181 E CA 1.040 57.254 56.400 -0.309 0.000 0.800 181 E CB -0.285 29.255 29.700 -0.267 0.000 0.746 181 E HN 0.522 nan 8.360 nan 0.000 0.452 182 A N 1.311 123.784 122.820 -0.580 0.000 1.892 182 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 182 A C 2.159 179.450 177.584 -0.487 0.000 1.188 182 A CA 1.530 53.246 52.037 -0.535 0.000 0.631 182 A CB -0.741 17.886 19.000 -0.623 0.000 0.822 182 A HN 0.390 nan 8.150 nan 0.000 0.447 183 L N -0.240 120.599 121.223 -0.640 0.000 2.093 183 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 183 L C 2.439 179.138 176.870 -0.284 0.000 1.085 183 L CA 2.296 56.840 54.840 -0.494 0.000 0.755 183 L CB -0.719 40.996 42.059 -0.574 0.000 0.904 183 L HN 0.510 nan 8.230 nan 0.000 0.435 184 R N 0.227 120.575 120.500 -0.253 0.000 2.070 184 R HA -0.184 4.155 4.340 -0.001 0.000 0.233 184 R C 2.419 178.624 176.300 -0.157 0.000 1.137 184 R CA 2.421 58.430 56.100 -0.152 0.000 0.945 184 R CB -0.593 29.633 30.300 -0.123 0.000 0.845 184 R HN 0.625 nan 8.270 nan 0.000 0.430 185 I N -1.941 118.462 120.570 -0.277 0.000 2.315 185 I HA 0.034 4.203 4.170 -0.001 0.000 0.248 185 I C 2.132 178.071 176.117 -0.296 0.000 1.117 185 I CA 1.728 62.750 61.300 -0.464 0.000 1.404 185 I CB -0.900 36.567 38.000 -0.888 0.000 1.071 185 I HN 0.204 nan 8.210 nan 0.000 0.419 186 G N 1.695 110.353 108.800 -0.236 0.000 2.446 186 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.217 186 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.217 186 G C 1.825 176.683 174.900 -0.069 0.000 1.168 186 G CA 1.356 46.368 45.100 -0.148 0.000 0.771 186 G HN 0.603 nan 8.290 nan 0.000 0.551 187 S N 0.539 116.193 115.700 -0.077 0.000 2.399 187 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 187 S C 1.993 176.654 174.600 0.103 0.000 1.022 187 S CA 1.703 59.884 58.200 -0.032 0.000 0.983 187 S CB -0.309 62.894 63.200 0.005 0.000 0.803 187 S HN 0.578 nan 8.310 nan 0.000 0.480 188 E N 0.748 121.029 120.200 0.135 0.000 2.106 188 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 188 E C 2.146 178.858 176.600 0.187 0.000 0.984 188 E CA 1.209 57.740 56.400 0.219 0.000 0.806 188 E CB -0.307 29.545 29.700 0.253 0.000 0.750 188 E HN 0.419 nan 8.360 nan 0.000 0.458 189 V N 0.773 120.779 119.914 0.153 0.000 2.343 189 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 189 V C 2.047 178.187 176.094 0.077 0.000 1.051 189 V CA 1.892 64.264 62.300 0.120 0.000 1.036 189 V CB -0.586 31.294 31.823 0.095 0.000 0.654 189 V HN 0.324 nan 8.190 nan 0.000 0.451 190 Y N 1.019 121.273 120.300 -0.077 0.000 2.128 190 Y HA -0.324 4.225 4.550 -0.001 0.000 0.284 190 Y C 2.556 178.369 175.900 -0.145 0.000 1.154 190 Y CA 2.338 60.349 58.100 -0.149 0.000 1.149 190 Y CB -0.462 37.844 38.460 -0.257 0.000 0.976 190 Y HN 0.418 nan 8.280 nan 0.000 0.505 191 H N -0.982 118.132 119.070 0.073 0.000 2.389 191 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 191 H C 1.948 177.233 175.328 -0.071 0.000 1.081 191 H CA 1.602 57.639 56.048 -0.019 0.000 1.345 191 H CB -0.195 29.610 29.762 0.072 0.000 1.393 191 H HN 0.395 nan 8.280 nan 0.000 0.520 192 N N 0.096 118.841 118.700 0.075 0.000 2.084 192 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 192 N C 1.733 177.226 175.510 -0.028 0.000 1.030 192 N CA 0.848 53.913 53.050 0.025 0.000 0.849 192 N CB -0.082 38.426 38.487 0.035 0.000 1.012 192 N HN 0.145 nan 8.380 nan 0.000 0.423 193 L N 1.525 122.704 121.223 -0.073 0.000 2.046 193 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 193 L C 1.989 178.772 176.870 -0.146 0.000 1.077 193 L CA 1.794 56.571 54.840 -0.107 0.000 0.747 193 L CB -0.517 41.461 42.059 -0.135 0.000 0.896 193 L HN 0.053 nan 8.230 nan 0.000 0.432 194 K N -1.065 119.184 120.400 -0.252 0.000 2.057 194 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 194 K C 2.068 178.619 176.600 -0.083 0.000 1.049 194 K CA 1.651 57.804 56.287 -0.224 0.000 0.931 194 K CB -0.141 32.167 32.500 -0.320 0.000 0.714 194 K HN 0.404 nan 8.250 nan 0.000 0.440 195 S N 1.018 116.690 115.700 -0.046 0.000 2.356 195 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 195 S C 1.820 176.416 174.600 -0.006 0.000 1.032 195 S CA 1.161 59.353 58.200 -0.013 0.000 1.005 195 S CB -0.253 62.946 63.200 -0.002 0.000 0.867 195 S HN 0.250 nan 8.310 nan 0.000 0.449 196 L N 1.029 122.247 121.223 -0.008 0.000 2.012 196 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 196 L C 2.699 179.599 176.870 0.049 0.000 1.073 196 L CA 1.337 56.181 54.840 0.008 0.000 0.748 196 L CB -1.057 41.005 42.059 0.006 0.000 0.891 196 L HN 0.336 nan 8.230 nan 0.000 0.431 197 T N -0.650 113.943 114.554 0.065 0.000 2.708 197 T HA -0.210 4.140 4.350 -0.001 0.000 0.266 197 T C 1.887 176.688 174.700 0.169 0.000 1.037 197 T CA 1.270 63.471 62.100 0.170 0.000 1.146 197 T CB -0.099 68.783 68.868 0.023 0.000 0.865 197 T HN 0.275 nan 8.240 nan 0.000 0.435 198 K N 0.871 121.310 120.400 0.065 0.000 2.063 198 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 198 K C 2.453 179.074 176.600 0.034 0.000 1.048 198 K CA 1.076 57.392 56.287 0.048 0.000 0.928 198 K CB -0.143 32.369 32.500 0.019 0.000 0.713 198 K HN 0.227 nan 8.250 nan 0.000 0.442 199 K N 1.099 121.507 120.400 0.013 0.000 2.057 199 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 199 K C 2.082 178.647 176.600 -0.058 0.000 1.049 199 K CA 1.375 57.651 56.287 -0.019 0.000 0.931 199 K CB 0.123 32.608 32.500 -0.024 0.000 0.714 199 K HN 0.079 nan 8.250 nan 0.000 0.440 200 R N -1.432 119.012 120.500 -0.093 0.000 2.140 200 R HA -0.026 4.314 4.340 -0.001 0.000 0.213 200 R C 1.383 177.425 176.300 -0.431 0.000 1.059 200 R CA 0.957 56.876 56.100 -0.301 0.000 1.000 200 R CB 0.129 30.157 30.300 -0.454 0.000 0.910 200 R HN 0.246 nan 8.270 nan 0.000 0.455 201 Y N -0.507 119.775 120.300 -0.031 0.000 2.445 201 Y HA 0.357 4.906 4.550 -0.001 0.000 0.247 201 Y C 0.800 176.686 175.900 -0.023 0.000 1.129 201 Y CA 0.226 58.309 58.100 -0.029 0.000 1.251 201 Y CB 1.462 39.902 38.460 -0.034 0.000 1.176 201 Y HN 0.164 nan 8.280 nan 0.000 0.522 202 G N 0.079 108.933 108.800 0.090 0.000 2.629 202 G HA2 0.079 4.038 3.960 -0.001 0.000 0.686 202 G HA3 0.079 4.038 3.960 -0.001 0.000 0.686 202 G C 0.680 175.611 174.900 0.050 0.000 1.232 202 G CA -0.512 44.619 45.100 0.052 0.000 0.803 202 G HN 0.381 nan 8.290 nan 0.000 0.638 203 A N 0.572 123.409 122.820 0.030 0.000 1.903 203 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 203 A C 2.893 180.492 177.584 0.025 0.000 1.191 203 A CA 3.636 55.688 52.037 0.024 0.000 0.638 203 A CB -0.932 18.078 19.000 0.016 0.000 0.823 203 A HN 2.489 nan 8.150 nan 0.000 0.451 204 S N -0.296 115.420 115.700 0.026 0.000 2.474 204 S HA 0.192 4.661 4.470 -0.001 0.000 0.235 204 S C 1.807 176.418 174.600 0.019 0.000 0.997 204 S CA 1.093 59.306 58.200 0.022 0.000 0.949 204 S CB -0.472 62.740 63.200 0.020 0.000 0.766 204 S HN 0.970 nan 8.310 nan 0.000 0.517 205 A N 1.057 123.894 122.820 0.028 0.000 2.168 205 A HA 0.389 4.708 4.320 -0.001 0.000 0.215 205 A C 2.111 179.691 177.584 -0.007 0.000 1.152 205 A CA 0.860 52.902 52.037 0.009 0.000 0.716 205 A CB -1.188 17.840 19.000 0.046 0.000 0.794 205 A HN 0.644 nan 8.150 nan 0.000 0.465 206 G N -0.192 108.612 108.800 0.008 0.000 2.572 206 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.216 206 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.216 206 G C 0.563 175.469 174.900 0.009 0.000 1.133 206 G CA -0.240 44.858 45.100 -0.002 0.000 0.791 206 G HN 0.458 nan 8.290 nan 0.000 0.538 207 N N 0.302 119.012 118.700 0.017 0.000 2.381 207 N HA 0.271 5.010 4.740 -0.001 0.000 0.241 207 N C 0.285 175.815 175.510 0.033 0.000 1.279 207 N CA 0.046 53.113 53.050 0.028 0.000 0.896 207 N CB 1.717 40.218 38.487 0.023 0.000 1.118 207 N HN 0.147 nan 8.380 nan 0.000 0.438 208 V N -2.244 117.700 119.914 0.049 0.000 2.881 208 V HA 0.878 4.997 4.120 -0.001 0.000 0.316 208 V C 0.842 176.965 176.094 0.049 0.000 1.070 208 V CA -0.913 61.427 62.300 0.067 0.000 0.976 208 V CB 1.184 33.071 31.823 0.107 0.000 1.038 208 V HN 0.594 nan 8.190 nan 0.000 0.446 209 G N 0.817 109.650 108.800 0.055 0.000 2.563 209 G HA2 0.298 4.257 3.960 -0.001 0.000 0.283 209 G HA3 0.298 4.257 3.960 -0.001 0.000 0.283 209 G C 0.201 175.111 174.900 0.016 0.000 1.309 209 G CA 0.032 45.149 45.100 0.028 0.000 1.022 209 G HN 0.797 nan 8.290 nan 0.000 0.501 210 D N -0.406 119.973 120.400 -0.035 0.000 2.182 210 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 210 D C 1.892 178.196 176.300 0.006 0.000 0.986 210 D CA 1.217 55.195 54.000 -0.037 0.000 0.847 210 D CB 0.198 40.934 40.800 -0.107 0.000 0.942 210 D HN 0.628 nan 8.370 nan 0.000 0.467 211 E N -1.170 119.053 120.200 0.039 0.000 2.476 211 E HA 0.314 4.663 4.350 -0.001 0.000 0.196 211 E C 1.118 177.776 176.600 0.095 0.000 1.029 211 E CA 0.229 56.686 56.400 0.095 0.000 0.896 211 E CB 0.805 30.602 29.700 0.163 0.000 1.012 211 E HN 0.242 nan 8.360 nan 0.000 0.475 212 G N 0.867 109.716 108.800 0.082 0.000 2.194 212 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.236 212 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.236 212 G C 0.603 175.609 174.900 0.178 0.000 0.987 212 G CA -0.318 44.834 45.100 0.086 0.000 0.635 212 G HN 0.483 nan 8.290 nan 0.000 0.520 213 G N -0.225 108.684 108.800 0.182 0.000 2.572 213 G HA2 0.651 4.610 3.960 -0.001 0.000 0.261 213 G HA3 0.651 4.610 3.960 -0.001 0.000 0.261 213 G C 0.739 175.732 174.900 0.154 0.000 1.197 213 G CA 0.405 45.647 45.100 0.236 0.000 0.870 213 G HN 1.574 nan 8.290 nan 0.000 0.548 214 V N -1.478 118.487 119.914 0.085 0.000 3.051 214 V HA 0.656 4.775 4.120 -0.001 0.000 0.306 214 V C 0.594 176.687 176.094 -0.000 0.000 1.083 214 V CA -0.163 62.140 62.300 0.004 0.000 1.104 214 V CB 1.247 33.023 31.823 -0.078 0.000 1.027 214 V HN 1.451 nan 8.190 nan 0.000 0.483 215 A N 3.665 126.469 122.820 -0.027 0.000 3.127 215 A HA 0.752 5.071 4.320 -0.001 0.000 0.319 215 A C -2.454 175.077 177.584 -0.089 0.000 1.104 215 A CA -1.094 50.926 52.037 -0.030 0.000 0.802 215 A CB 0.017 19.038 19.000 0.036 0.000 1.193 215 A HN 0.811 nan 8.150 nan 0.000 0.479 216 P HA 0.316 nan 4.420 nan 0.000 0.279 216 P C -0.512 176.642 177.300 -0.244 0.000 1.276 216 P CA -0.690 62.233 63.100 -0.294 0.000 0.801 216 P CB 0.601 31.891 31.700 -0.684 0.000 1.127 217 N N 0.541 119.130 118.700 -0.185 0.000 2.895 217 N HA 0.196 4.935 4.740 -0.001 0.000 0.277 217 N C -0.213 175.239 175.510 -0.098 0.000 1.185 217 N CA 0.182 53.176 53.050 -0.094 0.000 1.106 217 N CB -0.934 37.545 38.487 -0.013 0.000 1.422 217 N HN 0.358 nan 8.380 nan 0.000 0.521 218 I N 1.172 121.650 120.570 -0.155 0.000 2.440 218 I HA 0.046 4.215 4.170 -0.001 0.000 0.294 218 I C 1.593 177.673 176.117 -0.062 0.000 0.995 218 I CA -0.416 60.811 61.300 -0.121 0.000 1.306 218 I CB 1.455 39.325 38.000 -0.216 0.000 1.407 218 I HN 0.156 nan 8.210 nan 0.000 0.501 219 Q N 2.718 122.504 119.800 -0.023 0.000 2.165 219 Q HA 0.053 4.392 4.340 -0.001 0.000 0.197 219 Q C 0.543 176.526 176.000 -0.029 0.000 0.952 219 Q CA 0.981 56.772 55.803 -0.021 0.000 0.848 219 Q CB 0.279 29.018 28.738 0.002 0.000 0.931 219 Q HN 0.832 nan 8.270 nan 0.000 0.470 220 T N -4.452 110.086 114.554 -0.028 0.000 2.896 220 T HA 0.673 5.022 4.350 -0.001 0.000 0.297 220 T C 0.775 175.454 174.700 -0.034 0.000 1.108 220 T CA -0.196 61.893 62.100 -0.018 0.000 1.004 220 T CB 1.750 70.620 68.868 0.003 0.000 1.159 220 T HN 0.009 nan 8.240 nan 0.000 0.499 221 A N 0.943 123.770 122.820 0.012 0.000 1.940 221 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 221 A C 1.962 179.510 177.584 -0.060 0.000 1.176 221 A CA 2.019 54.081 52.037 0.040 0.000 0.631 221 A CB -1.085 17.999 19.000 0.141 0.000 0.814 221 A HN 0.933 nan 8.150 nan 0.000 0.446 222 E N -0.331 119.875 120.200 0.011 0.000 2.110 222 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 222 E C 1.936 178.528 176.600 -0.013 0.000 0.988 222 E CA 1.225 57.661 56.400 0.061 0.000 0.804 222 E CB -0.200 29.597 29.700 0.161 0.000 0.745 222 E HN 0.818 nan 8.360 nan 0.000 0.458 223 E N 0.421 120.600 120.200 -0.035 0.000 2.031 223 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 223 E C 2.025 178.548 176.600 -0.130 0.000 0.994 223 E CA 1.152 57.528 56.400 -0.039 0.000 0.800 223 E CB -0.129 29.564 29.700 -0.011 0.000 0.752 223 E HN 0.255 nan 8.360 nan 0.000 0.447 224 A N 0.961 123.614 122.820 -0.278 0.000 1.883 224 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 224 A C 2.231 179.528 177.584 -0.479 0.000 1.186 224 A CA 1.399 53.133 52.037 -0.505 0.000 0.624 224 A CB -0.717 17.673 19.000 -1.017 0.000 0.822 224 A HN 0.314 nan 8.150 nan 0.000 0.444 225 L N -0.738 120.188 121.223 -0.495 0.000 2.072 225 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 225 L C 2.106 178.799 176.870 -0.295 0.000 1.079 225 L CA 1.269 55.771 54.840 -0.563 0.000 0.752 225 L CB -0.581 40.734 42.059 -1.239 0.000 0.906 225 L HN 0.264 nan 8.230 nan 0.000 0.436 226 D N 0.010 120.347 120.400 -0.104 0.000 2.123 226 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 226 D C 2.037 178.353 176.300 0.026 0.000 0.992 226 D CA 1.106 55.161 54.000 0.092 0.000 0.833 226 D CB -0.147 40.720 40.800 0.111 0.000 0.954 226 D HN 0.120 nan 8.370 nan 0.000 0.455 227 L N 0.582 121.788 121.223 -0.029 0.000 2.017 227 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 227 L C 2.083 178.934 176.870 -0.031 0.000 1.073 227 L CA 1.377 56.206 54.840 -0.019 0.000 0.745 227 L CB -0.412 41.636 42.059 -0.018 0.000 0.894 227 L HN 0.003 nan 8.230 nan 0.000 0.432 228 I N -1.646 118.882 120.570 -0.070 0.000 2.179 228 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 228 I C 2.337 178.459 176.117 0.008 0.000 1.088 228 I CA 1.206 62.482 61.300 -0.040 0.000 1.357 228 I CB -0.437 37.530 38.000 -0.055 0.000 1.051 228 I HN 0.068 nan 8.210 nan 0.000 0.409 229 V N 0.788 120.722 119.914 0.034 0.000 2.343 229 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 229 V C 2.066 178.193 176.094 0.054 0.000 1.051 229 V CA 1.983 64.331 62.300 0.078 0.000 1.036 229 V CB -0.688 31.230 31.823 0.158 0.000 0.654 229 V HN 0.400 nan 8.190 nan 0.000 0.451 230 D N 0.404 120.829 120.400 0.042 0.000 2.117 230 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 230 D C 2.230 178.540 176.300 0.016 0.000 0.987 230 D CA 1.672 55.688 54.000 0.027 0.000 0.829 230 D CB -0.344 40.468 40.800 0.021 0.000 0.961 230 D HN 0.445 nan 8.370 nan 0.000 0.460 231 A N 0.677 123.505 122.820 0.013 0.000 1.877 231 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 231 A C 2.391 179.992 177.584 0.028 0.000 1.186 231 A CA 0.888 52.931 52.037 0.012 0.000 0.620 231 A CB -0.757 18.243 19.000 0.000 0.000 0.822 231 A HN 0.188 nan 8.150 nan 0.000 0.443 232 I N -0.329 120.265 120.570 0.040 0.000 2.151 232 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 232 I C 2.525 178.666 176.117 0.039 0.000 1.080 232 I CA 1.975 63.313 61.300 0.063 0.000 1.339 232 I CB -0.287 37.751 38.000 0.064 0.000 1.039 232 I HN 0.314 nan 8.210 nan 0.000 0.409 233 K N 0.632 121.045 120.400 0.022 0.000 2.057 233 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 233 K C 2.267 178.849 176.600 -0.030 0.000 1.050 233 K CA 1.348 57.635 56.287 -0.001 0.000 0.935 233 K CB -0.270 32.235 32.500 0.010 0.000 0.715 233 K HN 0.305 nan 8.250 nan 0.000 0.439 234 A N 1.511 124.319 122.820 -0.021 0.000 1.972 234 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 234 A C 2.258 179.806 177.584 -0.060 0.000 1.169 234 A CA 1.803 53.820 52.037 -0.032 0.000 0.635 234 A CB -0.529 18.462 19.000 -0.015 0.000 0.810 234 A HN 0.332 nan 8.150 nan 0.000 0.446 235 A N -1.962 120.818 122.820 -0.067 0.000 2.206 235 A HA 0.394 4.713 4.320 -0.001 0.000 0.211 235 A C 1.812 179.142 177.584 -0.424 0.000 1.158 235 A CA 1.277 53.236 52.037 -0.131 0.000 0.761 235 A CB -0.824 18.195 19.000 0.032 0.000 0.801 235 A HN 1.899 nan 8.150 nan 0.000 0.473 236 G N -1.560 107.044 108.800 -0.326 0.000 2.132 236 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.234 236 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.234 236 G C 0.240 174.911 174.900 -0.382 0.000 0.989 236 G CA 0.367 45.255 45.100 -0.353 0.000 0.676 236 G HN 0.660 nan 8.290 nan 0.000 0.522 237 H N 0.149 119.219 119.070 0.000 0.000 2.486 237 H HA 0.250 4.806 4.556 -0.001 0.000 0.284 237 H C 0.651 175.980 175.328 0.002 0.000 1.103 237 H CA -0.207 55.839 56.048 -0.003 0.000 1.089 237 H CB 0.301 30.056 29.762 -0.011 0.000 1.603 237 H HN 0.517 nan 8.280 nan 0.000 0.557 238 D N 0.269 120.711 120.400 0.071 0.000 2.533 238 D HA 0.106 4.746 4.640 -0.001 0.000 0.236 238 D C 1.577 177.912 176.300 0.058 0.000 1.137 238 D CA 2.000 56.033 54.000 0.055 0.000 0.867 238 D CB 0.437 41.255 40.800 0.030 0.000 1.170 238 D HN 0.558 nan 8.370 nan 0.000 0.474 239 G N 3.831 112.664 108.800 0.054 0.000 2.320 239 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.242 239 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.242 239 G C 1.182 176.113 174.900 0.051 0.000 1.033 239 G CA 0.560 45.690 45.100 0.050 0.000 0.620 239 G HN 0.572 nan 8.290 nan 0.000 0.517 240 K N -0.213 120.221 120.400 0.056 0.000 2.356 240 K HA 0.336 4.655 4.320 -0.001 0.000 0.195 240 K C 0.484 177.086 176.600 0.004 0.000 1.037 240 K CA 0.437 56.747 56.287 0.039 0.000 1.014 240 K CB 0.610 33.135 32.500 0.041 0.000 0.815 240 K HN 0.364 nan 8.250 nan 0.000 0.507 241 I N 2.173 122.748 120.570 0.008 0.000 2.436 241 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 241 I C -0.029 176.071 176.117 -0.028 0.000 1.010 241 I CA -0.733 60.547 61.300 -0.034 0.000 1.098 241 I CB 1.473 39.466 38.000 -0.011 0.000 1.266 241 I HN -0.149 nan 8.210 nan 0.000 0.434 242 K N 5.778 126.126 120.400 -0.086 0.000 2.288 242 K HA 0.724 5.043 4.320 -0.001 0.000 0.234 242 K C -0.507 176.045 176.600 -0.080 0.000 1.037 242 K CA -0.859 55.393 56.287 -0.059 0.000 0.914 242 K CB 2.238 34.699 32.500 -0.065 0.000 1.197 242 K HN 0.439 nan 8.250 nan 0.000 0.471 243 I N -0.032 120.531 120.570 -0.011 0.000 2.608 243 I HA 0.411 4.581 4.170 -0.001 0.000 0.295 243 I C 0.166 176.326 176.117 0.071 0.000 1.049 243 I CA -0.849 60.467 61.300 0.026 0.000 1.063 243 I CB 2.315 40.364 38.000 0.082 0.000 1.248 243 I HN 0.562 nan 8.210 nan 0.000 0.424 244 G N 5.760 114.626 108.800 0.111 0.000 2.482 244 G HA2 0.794 4.753 3.960 -0.001 0.000 0.317 244 G HA3 0.794 4.753 3.960 -0.001 0.000 0.317 244 G C -1.173 173.736 174.900 0.014 0.000 1.241 244 G CA -0.570 44.626 45.100 0.161 0.000 0.967 244 G HN 0.403 nan 8.290 nan 0.000 0.482 245 L N 0.862 122.026 121.223 -0.098 0.000 2.342 245 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 245 L C -1.106 175.625 176.870 -0.230 0.000 1.008 245 L CA -1.026 53.647 54.840 -0.277 0.000 0.818 245 L CB 2.429 44.256 42.059 -0.387 0.000 1.296 245 L HN 0.411 nan 8.230 nan 0.000 0.427 246 D N 0.539 120.791 120.400 -0.246 0.000 2.461 246 D HA 0.258 4.897 4.640 -0.001 0.000 0.240 246 D C 0.403 176.570 176.300 -0.222 0.000 1.094 246 D CA -0.492 53.396 54.000 -0.187 0.000 0.868 246 D CB 1.503 42.250 40.800 -0.088 0.000 1.062 246 D HN 0.507 nan 8.370 nan 0.000 0.530 247 C N 3.114 122.269 119.300 -0.243 0.000 2.446 247 C HA 0.292 4.751 4.460 -0.001 0.000 0.279 247 C C 1.643 176.589 174.990 -0.073 0.000 1.366 247 C CA 0.423 59.348 59.018 -0.155 0.000 1.763 247 C CB -1.388 26.248 27.740 -0.173 0.000 1.929 247 C HN 0.897 nan 8.230 nan 0.000 0.509 248 A N 1.368 124.101 122.820 -0.145 0.000 2.560 248 A HA -0.218 4.101 4.320 -0.001 0.000 0.299 248 A C 1.607 179.009 177.584 -0.303 0.000 1.484 248 A CA 0.920 52.863 52.037 -0.157 0.000 0.749 248 A CB -1.830 17.104 19.000 -0.111 0.000 1.072 248 A HN 1.060 nan 8.150 nan 0.000 0.426 249 S N -0.867 114.560 115.700 -0.455 0.000 2.447 249 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 249 S C 1.728 175.843 174.600 -0.807 0.000 1.006 249 S CA 1.416 59.014 58.200 -1.003 0.000 0.957 249 S CB -0.392 62.361 63.200 -0.745 0.000 0.773 249 S HN 1.042 nan 8.310 nan 0.000 0.507 250 S N 2.051 117.506 115.700 -0.409 0.000 2.419 250 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 250 S C 1.732 176.162 174.600 -0.284 0.000 1.019 250 S CA 1.333 59.371 58.200 -0.269 0.000 0.982 250 S CB -0.358 62.742 63.200 -0.166 0.000 0.789 250 S HN 0.699 nan 8.310 nan 0.000 0.490 251 E N 0.291 120.262 120.200 -0.382 0.000 2.274 251 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 251 E C 0.846 177.115 176.600 -0.553 0.000 0.996 251 E CA 0.768 56.951 56.400 -0.361 0.000 0.840 251 E CB -0.056 29.477 29.700 -0.278 0.000 0.772 251 E HN 0.846 nan 8.360 nan 0.000 0.491 252 F N -1.837 117.785 119.950 -0.548 0.000 2.735 252 F HA 0.350 4.876 4.527 -0.001 0.000 0.304 252 F C -0.060 175.560 175.800 -0.300 0.000 1.119 252 F CA -1.110 56.511 58.000 -0.633 0.000 1.280 252 F CB -0.200 38.353 39.000 -0.745 0.000 0.994 252 F HN -0.264 nan 8.300 nan 0.000 0.520 253 F N 3.563 123.222 119.950 -0.484 0.000 2.411 253 F HA 0.582 5.108 4.527 -0.001 0.000 0.355 253 F C -0.399 175.161 175.800 -0.401 0.000 1.117 253 F CA -0.963 56.706 58.000 -0.552 0.000 1.139 253 F CB 0.682 39.354 39.000 -0.546 0.000 1.120 253 F HN -0.038 nan 8.300 nan 0.000 0.493 254 K N 4.208 124.075 120.400 -0.888 0.000 2.545 254 K HA 0.425 4.745 4.320 -0.001 0.000 0.252 254 K C -0.242 175.969 176.600 -0.648 0.000 0.948 254 K CA 0.015 55.915 56.287 -0.644 0.000 0.827 254 K CB 1.407 33.571 32.500 -0.560 0.000 1.128 254 K HN 0.756 nan 8.250 nan 0.000 0.429 255 D N 2.008 122.082 120.400 -0.544 0.000 2.704 255 D HA -0.149 4.490 4.640 -0.001 0.000 0.232 255 D C 0.908 176.986 176.300 -0.370 0.000 1.183 255 D CA 1.427 55.232 54.000 -0.325 0.000 0.647 255 D CB -1.917 38.826 40.800 -0.096 0.000 1.013 255 D HN 1.076 nan 8.370 nan 0.000 0.415 256 G N -1.332 107.023 108.800 -0.742 0.000 2.205 256 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.261 256 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.261 256 G C 0.523 175.294 174.900 -0.214 0.000 0.980 256 G CA 1.102 46.007 45.100 -0.325 0.000 0.632 256 G HN 1.118 nan 8.290 nan 0.000 0.533 257 K N -0.689 119.473 120.400 -0.397 0.000 2.306 257 K HA 0.678 4.997 4.320 -0.001 0.000 0.236 257 K C -1.160 175.268 176.600 -0.285 0.000 1.013 257 K CA -0.830 55.414 56.287 -0.072 0.000 0.857 257 K CB 1.358 33.988 32.500 0.217 0.000 1.214 257 K HN 0.135 nan 8.250 nan 0.000 0.449 258 Y N 0.369 120.775 120.300 0.176 0.000 2.328 258 Y HA 0.111 4.661 4.550 -0.002 0.000 0.333 258 Y C -0.051 175.883 175.900 0.056 0.000 0.958 258 Y CA -0.857 57.371 58.100 0.214 0.000 1.167 258 Y CB 1.422 40.108 38.460 0.376 0.000 1.151 258 Y HN 0.438 nan 8.280 nan 0.000 0.470 259 D N 4.174 124.507 120.400 -0.111 0.000 2.422 259 D HA 0.105 4.744 4.640 -0.001 0.000 0.227 259 D C 0.322 176.552 176.300 -0.116 0.000 1.190 259 D CA 0.028 53.745 54.000 -0.471 0.000 0.905 259 D CB 0.793 40.966 40.800 -1.044 0.000 1.034 259 D HN 0.484 nan 8.370 nan 0.000 0.507 260 L N 2.634 123.807 121.223 -0.083 0.000 2.599 260 L HA 0.073 4.412 4.340 -0.001 0.000 0.230 260 L C 0.784 177.599 176.870 -0.091 0.000 1.141 260 L CA 0.776 55.483 54.840 -0.221 0.000 0.877 260 L CB -0.382 41.580 42.059 -0.162 0.000 1.009 260 L HN 0.382 nan 8.230 nan 0.000 0.447 261 D N -1.236 119.174 120.400 0.016 0.000 2.720 261 D HA -0.001 4.638 4.640 -0.001 0.000 0.285 261 D C 1.557 177.868 176.300 0.017 0.000 1.359 261 D CA -0.329 53.679 54.000 0.014 0.000 0.818 261 D CB 0.163 41.010 40.800 0.078 0.000 1.108 261 D HN 0.193 nan 8.370 nan 0.000 0.474 262 F N 0.126 120.019 119.950 -0.095 0.000 2.494 262 F HA 0.129 4.656 4.527 -0.001 0.000 0.298 262 F C 1.419 177.212 175.800 -0.013 0.000 1.106 262 F CA 0.699 58.659 58.000 -0.065 0.000 1.452 262 F CB -0.147 38.811 39.000 -0.069 0.000 1.085 262 F HN -0.137 nan 8.300 nan 0.000 0.569 263 K N 0.269 120.294 120.400 -0.624 0.000 2.365 263 K HA -0.055 4.265 4.320 -0.001 0.000 0.197 263 K C 0.350 176.847 176.600 -0.172 0.000 1.042 263 K CA 0.202 56.214 56.287 -0.460 0.000 0.987 263 K CB -0.282 31.907 32.500 -0.519 0.000 0.779 263 K HN 0.131 nan 8.250 nan 0.000 0.484 264 N N 1.886 120.527 118.700 -0.098 0.000 2.405 264 N HA 0.036 4.775 4.740 -0.001 0.000 0.260 264 N C -2.188 173.346 175.510 0.039 0.000 1.152 264 N CA -1.932 51.108 53.050 -0.016 0.000 0.948 264 N CB 1.285 39.779 38.487 0.012 0.000 1.111 264 N HN -0.163 nan 8.380 nan 0.000 0.485 265 P HA -0.044 nan 4.420 nan 0.000 0.221 265 P C -0.446 176.902 177.300 0.080 0.000 1.145 265 P CA 1.278 64.413 63.100 0.059 0.000 0.795 265 P CB 0.172 31.894 31.700 0.037 0.000 0.775 266 N N -1.218 117.523 118.700 0.068 0.000 2.380 266 N HA 0.095 4.834 4.740 -0.001 0.000 0.255 266 N C -0.272 175.293 175.510 0.091 0.000 1.158 266 N CA -0.178 52.912 53.050 0.067 0.000 0.878 266 N CB 0.014 38.523 38.487 0.037 0.000 1.138 266 N HN -0.084 nan 8.380 nan 0.000 0.509 267 S N 1.119 116.917 115.700 0.163 0.000 2.546 267 S HA -0.121 4.348 4.470 -0.001 0.000 0.290 267 S C -0.016 174.691 174.600 0.178 0.000 1.290 267 S CA -0.304 58.044 58.200 0.248 0.000 1.069 267 S CB 0.234 63.706 63.200 0.453 0.000 0.846 267 S HN 0.274 nan 8.310 nan 0.000 0.495 268 D N 4.100 124.549 120.400 0.080 0.000 2.342 268 D HA 0.281 4.920 4.640 -0.001 0.000 0.260 268 D C 1.225 177.299 176.300 -0.375 0.000 1.278 268 D CA 0.341 54.286 54.000 -0.091 0.000 0.910 268 D CB 0.697 41.468 40.800 -0.048 0.000 1.079 268 D HN 0.647 nan 8.370 nan 0.000 0.496 269 K N 2.161 122.127 120.400 -0.725 0.000 2.211 269 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 269 K C 1.934 177.979 176.600 -0.926 0.000 1.047 269 K CA 1.799 57.127 56.287 -1.598 0.000 0.935 269 K CB -0.945 30.804 32.500 -1.251 0.000 0.728 269 K HN 0.579 nan 8.250 nan 0.000 0.452 270 S N -0.982 114.449 115.700 -0.450 0.000 2.561 270 S HA 0.099 4.568 4.470 -0.001 0.000 0.225 270 S C 1.992 176.526 174.600 -0.110 0.000 0.977 270 S CA 1.197 59.263 58.200 -0.223 0.000 0.926 270 S CB 0.031 63.145 63.200 -0.144 0.000 0.769 270 S HN 0.723 nan 8.310 nan 0.000 0.533 271 K N 0.018 120.360 120.400 -0.096 0.000 2.358 271 K HA 0.300 4.619 4.320 -0.001 0.000 0.197 271 K C 0.041 176.783 176.600 0.237 0.000 1.025 271 K CA -0.421 55.903 56.287 0.061 0.000 1.104 271 K CB -0.517 32.025 32.500 0.070 0.000 0.855 271 K HN 0.536 nan 8.250 nan 0.000 0.531 272 W N 0.665 121.992 121.300 0.046 0.000 2.181 272 W HA 0.434 5.093 4.660 -0.002 0.000 0.335 272 W C 0.342 176.919 176.519 0.096 0.000 1.310 272 W CA -1.446 55.944 57.345 0.076 0.000 1.226 272 W CB -0.175 29.323 29.460 0.063 0.000 1.155 272 W HN 0.065 nan 8.180 nan 0.000 0.565 273 L N 2.988 124.432 121.223 0.369 0.000 2.334 273 L HA 0.322 4.661 4.340 -0.001 0.000 0.277 273 L C 1.221 178.301 176.870 0.349 0.000 1.075 273 L CA -0.740 54.269 54.840 0.282 0.000 0.804 273 L CB 0.778 42.955 42.059 0.197 0.000 1.174 273 L HN 0.432 nan 8.230 nan 0.000 0.438 274 T N -0.956 113.753 114.554 0.259 0.000 2.788 274 T HA 0.166 4.515 4.350 -0.001 0.000 0.287 274 T C 1.390 176.271 174.700 0.301 0.000 1.007 274 T CA -0.099 62.161 62.100 0.267 0.000 1.005 274 T CB 1.308 70.270 68.868 0.156 0.000 1.012 274 T HN 0.707 nan 8.240 nan 0.000 0.530 275 G N 1.249 110.222 108.800 0.289 0.000 2.553 275 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.218 275 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.218 275 G C -0.841 174.122 174.900 0.105 0.000 1.195 275 G CA 0.879 46.066 45.100 0.144 0.000 0.779 275 G HN 0.670 nan 8.290 nan 0.000 0.577 276 P HA -0.080 nan 4.420 nan 0.000 0.216 276 P C 1.893 179.292 177.300 0.166 0.000 1.150 276 P CA 1.353 64.549 63.100 0.160 0.000 0.837 276 P CB -0.068 31.644 31.700 0.020 0.000 0.786 277 Q N -1.227 118.642 119.800 0.115 0.000 2.119 277 Q HA -0.120 4.219 4.340 -0.001 0.000 0.201 277 Q C 2.055 178.054 176.000 -0.002 0.000 0.972 277 Q CA 0.878 56.727 55.803 0.077 0.000 0.847 277 Q CB -0.740 28.048 28.738 0.084 0.000 0.903 277 Q HN 0.166 nan 8.270 nan 0.000 0.433 278 L N 0.699 121.906 121.223 -0.026 0.000 2.093 278 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 278 L C 2.143 178.701 176.870 -0.520 0.000 1.085 278 L CA 1.852 56.507 54.840 -0.309 0.000 0.755 278 L CB -0.834 41.019 42.059 -0.343 0.000 0.904 278 L HN 0.111 nan 8.230 nan 0.000 0.435 279 A N -0.661 122.106 122.820 -0.088 0.000 1.917 279 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 279 A C 2.048 179.642 177.584 0.016 0.000 1.182 279 A CA 2.072 54.072 52.037 -0.063 0.000 0.633 279 A CB -0.902 18.290 19.000 0.319 0.000 0.819 279 A HN 0.529 nan 8.150 nan 0.000 0.448 280 D N -0.437 120.043 120.400 0.133 0.000 2.144 280 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 280 D C 1.922 178.264 176.300 0.069 0.000 0.984 280 D CA 1.161 55.278 54.000 0.194 0.000 0.834 280 D CB -0.391 40.495 40.800 0.143 0.000 0.955 280 D HN 0.467 nan 8.370 nan 0.000 0.465 281 L N 0.025 121.181 121.223 -0.111 0.000 2.013 281 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 281 L C 2.288 179.096 176.870 -0.102 0.000 1.073 281 L CA 1.482 56.225 54.840 -0.161 0.000 0.753 281 L CB -0.308 41.556 42.059 -0.325 0.000 0.890 281 L HN 0.018 nan 8.230 nan 0.000 0.432 282 Y N -0.509 119.701 120.300 -0.149 0.000 2.181 282 Y HA -0.269 4.280 4.550 -0.001 0.000 0.288 282 Y C 2.812 178.705 175.900 -0.011 0.000 1.146 282 Y CA 1.351 59.346 58.100 -0.174 0.000 1.164 282 Y CB -1.232 36.947 38.460 -0.468 0.000 0.982 282 Y HN 0.314 nan 8.280 nan 0.000 0.515 283 H N -0.690 118.536 119.070 0.261 0.000 2.352 283 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 283 H C 2.336 177.752 175.328 0.147 0.000 1.097 283 H CA 1.687 57.868 56.048 0.221 0.000 1.311 283 H CB -0.407 29.468 29.762 0.188 0.000 1.377 283 H HN 0.270 nan 8.280 nan 0.000 0.504 284 S N 0.563 116.404 115.700 0.233 0.000 2.368 284 S HA -0.072 4.397 4.470 -0.001 0.000 0.225 284 S C 2.532 177.231 174.600 0.165 0.000 1.030 284 S CA 0.621 58.914 58.200 0.156 0.000 0.999 284 S CB -0.245 63.024 63.200 0.114 0.000 0.844 284 S HN 0.245 nan 8.310 nan 0.000 0.459 285 L N 0.844 122.199 121.223 0.221 0.000 2.046 285 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 285 L C 2.543 179.599 176.870 0.310 0.000 1.077 285 L CA 1.211 56.252 54.840 0.335 0.000 0.747 285 L CB -0.571 41.679 42.059 0.319 0.000 0.896 285 L HN 0.322 nan 8.230 nan 0.000 0.432 286 M N -0.420 119.320 119.600 0.234 0.000 2.202 286 M HA -0.229 4.250 4.480 -0.001 0.000 0.262 286 M C 2.270 178.648 176.300 0.131 0.000 1.063 286 M CA 1.535 56.949 55.300 0.188 0.000 1.097 286 M CB -0.222 32.489 32.600 0.185 0.000 1.382 286 M HN 0.033 nan 8.290 nan 0.000 0.413 287 K N 0.171 120.633 120.400 0.104 0.000 2.103 287 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 287 K C 1.831 178.402 176.600 -0.049 0.000 1.052 287 K CA 1.203 57.512 56.287 0.037 0.000 0.945 287 K CB 0.141 32.664 32.500 0.037 0.000 0.722 287 K HN 0.039 nan 8.250 nan 0.000 0.443 288 R N -0.842 119.574 120.500 -0.141 0.000 2.254 288 R HA 0.136 4.475 4.340 -0.001 0.000 0.195 288 R C -0.177 175.715 176.300 -0.679 0.000 0.957 288 R CA 0.388 56.208 56.100 -0.466 0.000 1.024 288 R CB 0.267 30.146 30.300 -0.703 0.000 0.952 288 R HN 0.139 nan 8.270 nan 0.000 0.484 289 Y N -0.017 120.321 120.300 0.063 0.000 2.524 289 Y HA 0.332 4.881 4.550 -0.002 0.000 0.347 289 Y C -1.935 174.002 175.900 0.061 0.000 1.005 289 Y CA -3.009 55.129 58.100 0.063 0.000 1.025 289 Y CB 1.716 40.223 38.460 0.079 0.000 1.275 289 Y HN -0.148 nan 8.280 nan 0.000 0.460 290 P HA 0.152 nan 4.420 nan 0.000 0.232 290 P C -0.407 176.970 177.300 0.130 0.000 1.738 290 P CA 0.498 63.679 63.100 0.135 0.000 0.948 290 P CB -0.514 31.249 31.700 0.104 0.000 1.943 291 I N 1.327 121.987 120.570 0.150 0.000 2.452 291 I HA -0.011 4.158 4.170 -0.001 0.000 0.287 291 I C 1.711 177.896 176.117 0.113 0.000 1.079 291 I CA -0.124 61.251 61.300 0.124 0.000 1.387 291 I CB 1.426 39.502 38.000 0.126 0.000 1.404 291 I HN -0.019 nan 8.210 nan 0.000 0.522 292 V N 1.488 121.481 119.914 0.131 0.000 3.477 292 V HA 0.347 4.466 4.120 -0.001 0.000 0.297 292 V C 0.356 176.587 176.094 0.228 0.000 1.433 292 V CA -0.032 62.383 62.300 0.191 0.000 1.052 292 V CB 0.436 32.418 31.823 0.266 0.000 0.895 292 V HN 0.639 nan 8.190 nan 0.000 0.438 293 S N -0.083 115.715 115.700 0.163 0.000 2.543 293 S HA 0.785 5.254 4.470 -0.001 0.000 0.273 293 S C -1.401 173.199 174.600 0.000 0.000 1.152 293 S CA -0.467 57.795 58.200 0.103 0.000 0.910 293 S CB 1.736 65.008 63.200 0.120 0.000 1.105 293 S HN 0.347 nan 8.310 nan 0.000 0.465 294 I N 3.236 123.768 120.570 -0.063 0.000 2.478 294 I HA 0.436 4.605 4.170 -0.001 0.000 0.287 294 I C -0.352 175.664 176.117 -0.168 0.000 1.042 294 I CA -0.466 60.727 61.300 -0.178 0.000 1.067 294 I CB 1.986 39.812 38.000 -0.290 0.000 1.233 294 I HN 0.618 nan 8.210 nan 0.000 0.431 295 E N 5.679 125.766 120.200 -0.188 0.000 2.179 295 E HA 0.198 4.547 4.350 -0.001 0.000 0.275 295 E C -0.849 175.649 176.600 -0.169 0.000 0.945 295 E CA -0.421 55.912 56.400 -0.112 0.000 0.792 295 E CB 1.064 30.714 29.700 -0.082 0.000 1.125 295 E HN 0.540 nan 8.360 nan 0.000 0.397 296 D N 3.847 124.226 120.400 -0.035 0.000 2.689 296 D HA -0.142 4.497 4.640 -0.001 0.000 0.237 296 D C -1.830 174.157 176.300 -0.523 0.000 1.148 296 D CA 0.524 54.466 54.000 -0.096 0.000 0.656 296 D CB -0.497 40.291 40.800 -0.021 0.000 1.050 296 D HN 0.462 nan 8.370 nan 0.000 0.426 297 P HA -0.111 nan 4.420 nan 0.000 0.220 297 P C 0.381 176.746 177.300 -1.559 0.000 1.148 297 P CA 1.099 63.459 63.100 -1.234 0.000 0.803 297 P CB 0.229 31.113 31.700 -1.359 0.000 0.782 298 F N -0.818 118.503 119.950 -1.049 0.000 2.611 298 F HA 0.622 5.148 4.527 -0.001 0.000 0.324 298 F C 0.736 176.367 175.800 -0.281 0.000 1.061 298 F CA -1.562 55.980 58.000 -0.764 0.000 0.954 298 F CB 0.470 38.932 39.000 -0.897 0.000 1.301 298 F HN -0.217 nan 8.300 nan 0.000 0.482 299 A N 0.313 123.150 122.820 0.029 0.000 2.346 299 A HA 0.239 4.558 4.320 -0.001 0.000 0.252 299 A C 1.263 178.815 177.584 -0.053 0.000 1.089 299 A CA -0.012 51.892 52.037 -0.221 0.000 0.797 299 A CB -0.024 18.396 19.000 -0.965 0.000 1.047 299 A HN 0.944 nan 8.150 nan 0.000 0.494 300 E N -0.318 119.802 120.200 -0.133 0.000 2.338 300 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 300 E C -0.450 175.968 176.600 -0.305 0.000 1.007 300 E CA 1.432 57.747 56.400 -0.141 0.000 0.849 300 E CB -0.013 29.647 29.700 -0.068 0.000 0.774 300 E HN 0.626 nan 8.360 nan 0.000 0.506 301 D N 0.701 120.926 120.400 -0.290 0.000 2.513 301 D HA 0.019 4.658 4.640 -0.001 0.000 0.222 301 D C -0.433 175.638 176.300 -0.382 0.000 1.210 301 D CA -0.059 53.716 54.000 -0.375 0.000 0.825 301 D CB 0.376 41.187 40.800 0.017 0.000 1.037 301 D HN 0.018 nan 8.370 nan 0.000 0.506 302 D N -0.020 120.209 120.400 -0.285 0.000 2.845 302 D HA 0.034 4.673 4.640 -0.001 0.000 0.235 302 D C 0.973 177.378 176.300 0.174 0.000 1.158 302 D CA -0.412 53.571 54.000 -0.028 0.000 0.990 302 D CB -0.338 40.415 40.800 -0.078 0.000 1.094 302 D HN 0.117 nan 8.370 nan 0.000 0.486 303 W N 0.698 122.097 121.300 0.165 0.000 2.338 303 W HA -0.121 4.538 4.660 -0.001 0.000 0.304 303 W C 2.117 178.748 176.519 0.186 0.000 1.212 303 W CA 0.590 58.015 57.345 0.133 0.000 1.264 303 W CB -0.117 29.360 29.460 0.028 0.000 1.142 303 W HN 0.291 nan 8.180 nan 0.000 0.512 304 E N -0.057 120.353 120.200 0.349 0.000 2.110 304 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 304 E C 2.321 179.019 176.600 0.164 0.000 0.988 304 E CA 1.220 57.760 56.400 0.234 0.000 0.804 304 E CB -0.410 29.391 29.700 0.167 0.000 0.745 304 E HN 0.274 nan 8.360 nan 0.000 0.458 305 A N 0.328 123.185 122.820 0.063 0.000 1.930 305 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 305 A C 1.606 178.909 177.584 -0.469 0.000 1.175 305 A CA 0.875 52.714 52.037 -0.330 0.000 0.627 305 A CB -0.762 17.911 19.000 -0.545 0.000 0.815 305 A HN 0.305 nan 8.150 nan 0.000 0.443 306 W N 0.445 121.645 121.300 -0.166 0.000 2.378 306 W HA -0.091 4.568 4.660 -0.001 0.000 0.313 306 W C 2.840 179.481 176.519 0.203 0.000 1.197 306 W CA 1.652 59.065 57.345 0.115 0.000 1.304 306 W CB -0.689 28.858 29.460 0.146 0.000 1.148 306 W HN 0.236 nan 8.180 nan 0.000 0.494 307 S N -1.361 114.603 115.700 0.441 0.000 2.383 307 S HA -0.286 4.184 4.470 -0.001 0.000 0.229 307 S C 1.686 176.483 174.600 0.328 0.000 1.030 307 S CA 1.616 60.030 58.200 0.358 0.000 1.002 307 S CB -0.802 62.571 63.200 0.287 0.000 0.829 307 S HN 0.404 nan 8.310 nan 0.000 0.467 308 H N -0.147 119.035 119.070 0.187 0.000 2.293 308 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 308 H C 2.172 177.640 175.328 0.233 0.000 1.082 308 H CA 1.797 57.938 56.048 0.156 0.000 1.308 308 H CB -0.410 29.398 29.762 0.078 0.000 1.375 308 H HN 0.426 nan 8.280 nan 0.000 0.495 309 F N 1.023 120.922 119.950 -0.086 0.000 2.161 309 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 309 F C 2.319 178.156 175.800 0.061 0.000 1.089 309 F CA 1.236 59.222 58.000 -0.023 0.000 1.282 309 F CB -1.059 38.076 39.000 0.225 0.000 1.010 309 F HN 0.154 nan 8.300 nan 0.000 0.485 310 F N 1.291 121.209 119.950 -0.053 0.000 2.269 310 F HA -0.133 4.393 4.527 -0.001 0.000 0.301 310 F C 2.165 177.879 175.800 -0.142 0.000 1.082 310 F CA 1.485 59.395 58.000 -0.150 0.000 1.360 310 F CB -0.506 38.512 39.000 0.030 0.000 1.041 310 F HN -0.105 nan 8.300 nan 0.000 0.512 311 K N -0.839 119.515 120.400 -0.076 0.000 2.152 311 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 311 K C 1.627 178.094 176.600 -0.223 0.000 1.048 311 K CA 1.942 58.163 56.287 -0.109 0.000 0.933 311 K CB -0.368 32.121 32.500 -0.018 0.000 0.721 311 K HN 0.441 nan 8.250 nan 0.000 0.447 312 T N -3.848 110.556 114.554 -0.250 0.000 3.004 312 T HA 0.350 4.699 4.350 -0.001 0.000 0.266 312 T C 1.761 176.341 174.700 -0.201 0.000 0.986 312 T CA 0.184 62.172 62.100 -0.186 0.000 0.902 312 T CB 0.549 69.361 68.868 -0.094 0.000 1.118 312 T HN 0.067 nan 8.240 nan 0.000 0.522 313 A N 2.212 124.712 122.820 -0.533 0.000 1.903 313 A HA 0.271 4.590 4.320 -0.001 0.000 0.219 313 A C 2.475 179.844 177.584 -0.359 0.000 1.191 313 A CA 2.049 53.665 52.037 -0.702 0.000 0.638 313 A CB -1.662 16.622 19.000 -1.194 0.000 0.823 313 A HN 1.644 nan 8.150 nan 0.000 0.451 314 G N -1.416 107.146 108.800 -0.396 0.000 2.166 314 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 314 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 314 G C 0.274 175.052 174.900 -0.203 0.000 0.986 314 G CA 1.054 45.998 45.100 -0.259 0.000 0.683 314 G HN 1.722 nan 8.290 nan 0.000 0.527 315 I N -4.496 115.938 120.570 -0.227 0.000 3.264 315 I HA 0.704 4.873 4.170 -0.001 0.000 0.315 315 I C 0.073 176.087 176.117 -0.172 0.000 1.154 315 I CA -1.590 59.620 61.300 -0.150 0.000 0.962 315 I CB 1.461 39.431 38.000 -0.050 0.000 1.265 315 I HN 0.039 nan 8.210 nan 0.000 0.463 316 Q N 2.168 121.894 119.800 -0.125 0.000 2.274 316 Q HA 0.231 4.570 4.340 -0.001 0.000 0.280 316 Q C -1.315 174.675 176.000 -0.016 0.000 1.047 316 Q CA 0.082 55.829 55.803 -0.094 0.000 0.907 316 Q CB 0.599 29.369 28.738 0.053 0.000 1.171 316 Q HN 0.484 nan 8.270 nan 0.000 0.381 317 I N 5.573 126.155 120.570 0.020 0.000 2.382 317 I HA 0.267 4.436 4.170 -0.001 0.000 0.286 317 I C -0.545 175.579 176.117 0.012 0.000 1.002 317 I CA -0.661 60.679 61.300 0.066 0.000 1.135 317 I CB 1.410 39.548 38.000 0.229 0.000 1.288 317 I HN 0.410 nan 8.210 nan 0.000 0.448 318 V N 5.544 125.479 119.914 0.035 0.000 2.398 318 V HA 0.622 4.741 4.120 -0.001 0.000 0.286 318 V C 0.578 176.752 176.094 0.134 0.000 1.026 318 V CA -0.774 61.530 62.300 0.007 0.000 0.868 318 V CB 1.553 33.353 31.823 -0.037 0.000 0.982 318 V HN 0.836 nan 8.190 nan 0.000 0.443 319 A N 2.884 125.732 122.820 0.046 0.000 2.276 319 A HA 0.589 4.908 4.320 -0.001 0.000 0.300 319 A C 0.272 177.877 177.584 0.036 0.000 1.235 319 A CA -0.214 51.836 52.037 0.021 0.000 0.867 319 A CB 0.768 19.675 19.000 -0.154 0.000 1.137 319 A HN 0.892 nan 8.150 nan 0.000 0.527 320 D N 2.837 123.270 120.400 0.055 0.000 3.061 320 D HA 0.200 4.839 4.640 -0.001 0.000 0.243 320 D C 1.867 178.170 176.300 0.006 0.000 1.572 320 D CA 1.101 55.119 54.000 0.031 0.000 1.269 320 D CB -0.077 40.744 40.800 0.035 0.000 1.023 320 D HN 0.412 nan 8.370 nan 0.000 0.280 321 A N 0.450 123.276 122.820 0.011 0.000 2.015 321 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 321 A C 2.240 179.795 177.584 -0.049 0.000 1.163 321 A CA 1.149 53.182 52.037 -0.008 0.000 0.646 321 A CB -0.809 18.183 19.000 -0.013 0.000 0.806 321 A HN 0.382 nan 8.150 nan 0.000 0.448 322 L N 0.333 121.466 121.223 -0.150 0.000 2.042 322 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 322 L C 2.539 179.252 176.870 -0.262 0.000 1.076 322 L CA 2.862 57.453 54.840 -0.415 0.000 0.749 322 L CB -0.416 41.074 42.059 -0.948 0.000 0.893 322 L HN 0.544 nan 8.230 nan 0.000 0.432 323 T N -4.331 110.141 114.554 -0.136 0.000 3.000 323 T HA 0.107 4.456 4.350 -0.001 0.000 0.248 323 T C 0.991 175.682 174.700 -0.015 0.000 1.034 323 T CA 0.398 62.473 62.100 -0.042 0.000 1.060 323 T CB -0.568 68.308 68.868 0.013 0.000 0.983 323 T HN 0.548 nan 8.240 nan 0.000 0.482 324 V N 0.762 120.673 119.914 -0.004 0.000 5.257 324 V HA -0.262 3.857 4.120 -0.001 0.000 0.265 324 V C 0.410 176.507 176.094 0.004 0.000 0.646 324 V CA 0.830 63.138 62.300 0.013 0.000 0.650 324 V CB -3.508 28.341 31.823 0.044 0.000 0.424 324 V HN 0.751 nan 8.190 nan 0.000 0.862 325 T N -1.231 113.322 114.554 -0.002 0.000 3.996 325 T HA -0.260 4.090 4.350 -0.001 0.000 0.348 325 T C 0.214 174.897 174.700 -0.027 0.000 0.757 325 T CA 1.575 63.667 62.100 -0.013 0.000 1.898 325 T CB -1.540 67.326 68.868 -0.002 0.000 1.861 325 T HN 1.403 nan 8.240 nan 0.000 0.821 326 N N 0.511 119.190 118.700 -0.035 0.000 2.483 326 N HA 0.339 5.078 4.740 -0.001 0.000 0.267 326 N C -1.936 173.531 175.510 -0.071 0.000 0.998 326 N CA -2.376 50.648 53.050 -0.043 0.000 0.918 326 N CB 2.119 40.589 38.487 -0.028 0.000 1.215 326 N HN -0.116 nan 8.380 nan 0.000 0.500 327 P HA -0.163 nan 4.420 nan 0.000 0.217 327 P C 0.791 178.019 177.300 -0.120 0.000 1.148 327 P CA 1.545 64.576 63.100 -0.115 0.000 0.834 327 P CB 0.497 32.139 31.700 -0.098 0.000 0.783 328 K N -0.767 119.575 120.400 -0.095 0.000 2.057 328 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 328 K C 2.255 178.791 176.600 -0.107 0.000 1.050 328 K CA 1.165 57.392 56.287 -0.100 0.000 0.935 328 K CB -0.192 32.259 32.500 -0.082 0.000 0.715 328 K HN 0.092 nan 8.250 nan 0.000 0.439 329 R N 0.498 120.952 120.500 -0.077 0.000 2.115 329 R HA 0.026 4.365 4.340 -0.001 0.000 0.226 329 R C 2.310 178.603 176.300 -0.012 0.000 1.100 329 R CA 0.853 56.941 56.100 -0.020 0.000 0.980 329 R CB -0.244 30.056 30.300 0.000 0.000 0.875 329 R HN 0.172 nan 8.270 nan 0.000 0.445 330 I N 0.886 121.401 120.570 -0.093 0.000 2.208 330 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 330 I C 2.639 178.589 176.117 -0.278 0.000 1.097 330 I CA 1.347 62.523 61.300 -0.206 0.000 1.363 330 I CB -0.452 37.371 38.000 -0.295 0.000 1.051 330 I HN 0.164 nan 8.210 nan 0.000 0.413 331 A N 0.381 123.061 122.820 -0.234 0.000 1.917 331 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 331 A C 2.387 179.838 177.584 -0.221 0.000 1.182 331 A CA 2.643 54.544 52.037 -0.228 0.000 0.633 331 A CB -1.171 17.720 19.000 -0.183 0.000 0.819 331 A HN 0.419 nan 8.150 nan 0.000 0.448 332 T N 0.154 114.562 114.554 -0.242 0.000 2.777 332 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 332 T C 2.223 176.720 174.700 -0.337 0.000 1.040 332 T CA 1.528 63.392 62.100 -0.393 0.000 1.141 332 T CB -0.444 68.048 68.868 -0.627 0.000 0.868 332 T HN 0.614 nan 8.240 nan 0.000 0.444 333 A N 1.013 123.792 122.820 -0.067 0.000 1.933 333 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 333 A C 2.267 179.961 177.584 0.182 0.000 1.175 333 A CA 1.137 53.309 52.037 0.226 0.000 0.628 333 A CB -0.755 18.496 19.000 0.418 0.000 0.814 333 A HN 0.512 nan 8.150 nan 0.000 0.444 334 I N -0.651 119.917 120.570 -0.002 0.000 2.142 334 I HA -0.271 3.898 4.170 -0.001 0.000 0.240 334 I C 2.582 178.697 176.117 -0.003 0.000 1.078 334 I CA 1.828 63.118 61.300 -0.017 0.000 1.343 334 I CB -0.360 37.477 38.000 -0.271 0.000 1.046 334 I HN 0.525 nan 8.210 nan 0.000 0.405 335 E N 1.550 121.703 120.200 -0.079 0.000 2.097 335 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 335 E C 1.821 178.395 176.600 -0.044 0.000 1.000 335 E CA 1.510 57.864 56.400 -0.078 0.000 0.804 335 E CB 0.053 29.670 29.700 -0.138 0.000 0.740 335 E HN 0.419 nan 8.360 nan 0.000 0.454 336 K N 0.256 120.625 120.400 -0.052 0.000 2.487 336 K HA 0.022 4.342 4.320 -0.001 0.000 0.192 336 K C -0.199 176.452 176.600 0.086 0.000 1.027 336 K CA 0.172 56.462 56.287 0.006 0.000 1.054 336 K CB 0.170 32.658 32.500 -0.019 0.000 0.824 336 K HN 0.064 nan 8.250 nan 0.000 0.510 337 K N -0.271 120.170 120.400 0.069 0.000 3.451 337 K HA -0.246 4.074 4.320 -0.001 0.000 0.273 337 K C 0.516 177.068 176.600 -0.079 0.000 0.944 337 K CA 0.235 56.531 56.287 0.014 0.000 0.734 337 K CB -1.415 31.169 32.500 0.140 0.000 1.437 337 K HN 0.323 nan 8.250 nan 0.000 0.454 338 A N -0.099 122.701 122.820 -0.035 0.000 2.081 338 A HA 0.512 4.831 4.320 -0.001 0.000 0.214 338 A C 0.812 178.357 177.584 -0.066 0.000 1.158 338 A CA 1.215 53.316 52.037 0.105 0.000 0.724 338 A CB 0.362 19.486 19.000 0.206 0.000 0.826 338 A HN 0.728 nan 8.150 nan 0.000 0.463 339 A N -0.680 121.784 122.820 -0.592 0.000 2.536 339 A HA 0.553 4.873 4.320 -0.001 0.000 0.293 339 A C -1.263 175.497 177.584 -1.374 0.000 1.119 339 A CA 0.252 51.834 52.037 -0.758 0.000 0.654 339 A CB 0.306 19.057 19.000 -0.415 0.000 1.291 339 A HN 0.281 nan 8.150 nan 0.000 0.439 340 D N -1.338 118.402 120.400 -1.100 0.000 2.594 340 D HA 0.540 5.179 4.640 -0.001 0.000 0.256 340 D C -0.185 175.617 176.300 -0.830 0.000 1.393 340 D CA 0.770 54.041 54.000 -1.214 0.000 0.797 340 D CB 0.443 41.136 40.800 -0.177 0.000 1.110 340 D HN 1.289 nan 8.370 nan 0.000 0.495 341 A N 0.150 122.484 122.820 -0.810 0.000 2.549 341 A HA 0.642 4.961 4.320 -0.001 0.000 0.297 341 A C -1.894 175.645 177.584 -0.075 0.000 1.061 341 A CA -0.952 50.954 52.037 -0.218 0.000 0.690 341 A CB 1.538 20.518 19.000 -0.033 0.000 1.287 341 A HN 0.205 nan 8.150 nan 0.000 0.402 342 L N 1.575 122.910 121.223 0.188 0.000 2.307 342 L HA 0.768 5.107 4.340 -0.001 0.000 0.284 342 L C -1.018 175.886 176.870 0.056 0.000 1.023 342 L CA -0.608 54.346 54.840 0.189 0.000 0.810 342 L CB 1.378 43.554 42.059 0.195 0.000 1.231 342 L HN 0.674 nan 8.230 nan 0.000 0.423 343 L N 5.787 127.033 121.223 0.040 0.000 2.283 343 L HA 0.392 4.731 4.340 -0.001 0.000 0.287 343 L C -0.694 176.192 176.870 0.027 0.000 1.073 343 L CA 0.217 55.069 54.840 0.021 0.000 0.822 343 L CB 0.727 42.798 42.059 0.020 0.000 1.186 343 L HN 0.713 nan 8.230 nan 0.000 0.436 344 L N 6.156 127.394 121.223 0.024 0.000 2.268 344 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 344 L C -0.587 176.313 176.870 0.050 0.000 1.064 344 L CA -0.325 54.530 54.840 0.025 0.000 0.824 344 L CB 0.045 42.111 42.059 0.012 0.000 1.202 344 L HN 0.619 nan 8.230 nan 0.000 0.433 345 K N 4.305 124.731 120.400 0.043 0.000 2.464 345 K HA 0.162 4.482 4.320 -0.001 0.000 0.252 345 K C 1.046 177.667 176.600 0.036 0.000 1.000 345 K CA -0.417 55.900 56.287 0.050 0.000 0.951 345 K CB 1.829 34.352 32.500 0.038 0.000 1.183 345 K HN 0.584 nan 8.250 nan 0.000 0.445 346 V N 0.531 120.474 119.914 0.049 0.000 2.317 346 V HA -0.342 3.777 4.120 -0.001 0.000 0.251 346 V C 1.678 177.768 176.094 -0.007 0.000 1.065 346 V CA 2.150 64.464 62.300 0.023 0.000 1.049 346 V CB -0.529 31.305 31.823 0.019 0.000 0.651 346 V HN 0.898 nan 8.190 nan 0.000 0.450 347 N N 0.232 118.927 118.700 -0.008 0.000 2.521 347 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 347 N C 1.702 177.203 175.510 -0.015 0.000 1.146 347 N CA 1.256 54.293 53.050 -0.022 0.000 0.893 347 N CB -0.288 38.181 38.487 -0.030 0.000 0.975 347 N HN 0.731 nan 8.380 nan 0.000 0.451 348 Q N -0.372 119.425 119.800 -0.004 0.000 2.230 348 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 348 Q C 1.213 177.212 176.000 -0.001 0.000 0.963 348 Q CA 0.877 56.680 55.803 -0.000 0.000 0.866 348 Q CB 0.196 28.938 28.738 0.007 0.000 0.931 348 Q HN 0.361 nan 8.270 nan 0.000 0.452 349 I N -2.187 118.379 120.570 -0.006 0.000 4.124 349 I HA 0.207 4.377 4.170 -0.001 0.000 0.311 349 I C 1.082 177.191 176.117 -0.014 0.000 1.259 349 I CA 1.217 62.512 61.300 -0.009 0.000 1.315 349 I CB 1.002 38.995 38.000 -0.012 0.000 1.223 349 I HN 0.187 nan 8.210 nan 0.000 0.441 350 G N 0.523 109.311 108.800 -0.020 0.000 2.194 350 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 350 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 350 G C 0.490 175.372 174.900 -0.030 0.000 0.987 350 G CA 0.391 45.474 45.100 -0.028 0.000 0.635 350 G HN 0.732 nan 8.290 nan 0.000 0.520 351 T N -2.519 112.021 114.554 -0.022 0.000 2.896 351 T HA 0.662 5.011 4.350 -0.001 0.000 0.297 351 T C 0.931 175.622 174.700 -0.016 0.000 1.108 351 T CA -0.022 62.067 62.100 -0.018 0.000 1.004 351 T CB 1.992 70.864 68.868 0.005 0.000 1.159 351 T HN 0.896 nan 8.240 nan 0.000 0.499 352 L N 1.595 122.809 121.223 -0.015 0.000 2.093 352 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 352 L C 2.490 179.383 176.870 0.038 0.000 1.085 352 L CA 1.873 56.725 54.840 0.019 0.000 0.755 352 L CB -1.191 40.889 42.059 0.036 0.000 0.904 352 L HN 0.831 nan 8.230 nan 0.000 0.435 353 S N -0.320 115.398 115.700 0.030 0.000 2.368 353 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 353 S C 1.770 176.375 174.600 0.009 0.000 1.030 353 S CA 1.571 59.785 58.200 0.023 0.000 0.999 353 S CB -0.283 62.932 63.200 0.025 0.000 0.844 353 S HN 0.566 nan 8.310 nan 0.000 0.459 354 E N 0.976 121.178 120.200 0.003 0.000 2.150 354 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 354 E C 2.239 178.830 176.600 -0.015 0.000 0.985 354 E CA 1.034 57.427 56.400 -0.011 0.000 0.814 354 E CB -0.109 29.583 29.700 -0.014 0.000 0.752 354 E HN 0.311 nan 8.360 nan 0.000 0.466 355 S N 0.925 116.625 115.700 -0.000 0.000 2.356 355 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 355 S C 2.032 176.633 174.600 0.000 0.000 1.032 355 S CA 0.843 59.047 58.200 0.006 0.000 1.005 355 S CB -0.166 63.058 63.200 0.039 0.000 0.867 355 S HN 0.205 nan 8.310 nan 0.000 0.449 356 I N 1.134 121.715 120.570 0.017 0.000 2.226 356 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 356 I C 2.520 178.628 176.117 -0.016 0.000 1.100 356 I CA 1.165 62.474 61.300 0.016 0.000 1.374 356 I CB -0.230 37.787 38.000 0.029 0.000 1.057 356 I HN 0.175 nan 8.210 nan 0.000 0.413 357 K N 1.552 121.937 120.400 -0.025 0.000 2.057 357 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 357 K C 2.066 178.615 176.600 -0.084 0.000 1.049 357 K CA 1.740 58.000 56.287 -0.046 0.000 0.931 357 K CB -0.477 31.997 32.500 -0.042 0.000 0.714 357 K HN 0.272 nan 8.250 nan 0.000 0.440 358 A N 0.486 123.253 122.820 -0.090 0.000 1.908 358 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 358 A C 2.371 179.838 177.584 -0.194 0.000 1.181 358 A CA 2.268 54.228 52.037 -0.129 0.000 0.627 358 A CB -1.106 17.838 19.000 -0.093 0.000 0.818 358 A HN 0.431 nan 8.150 nan 0.000 0.445 359 A N -0.972 121.732 122.820 -0.195 0.000 1.898 359 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 359 A C 2.130 179.462 177.584 -0.420 0.000 1.181 359 A CA 1.638 53.448 52.037 -0.379 0.000 0.620 359 A CB -0.528 18.311 19.000 -0.269 0.000 0.819 359 A HN 0.653 nan 8.150 nan 0.000 0.442 360 Q N -0.491 119.224 119.800 -0.142 0.000 2.079 360 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 360 Q C 1.506 177.471 176.000 -0.058 0.000 0.974 360 Q CA 1.419 57.220 55.803 -0.003 0.000 0.840 360 Q CB -0.197 28.553 28.738 0.020 0.000 0.898 360 Q HN 0.575 nan 8.270 nan 0.000 0.430 361 D N -0.008 120.308 120.400 -0.140 0.000 2.123 361 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 361 D C 2.000 178.130 176.300 -0.284 0.000 0.992 361 D CA 1.247 55.130 54.000 -0.194 0.000 0.833 361 D CB -0.188 40.477 40.800 -0.224 0.000 0.954 361 D HN 0.051 nan 8.370 nan 0.000 0.455 362 S N 0.253 115.741 115.700 -0.354 0.000 2.343 362 S HA -0.136 4.333 4.470 -0.001 0.000 0.219 362 S C 1.830 176.369 174.600 -0.102 0.000 1.033 362 S CA 0.715 58.682 58.200 -0.387 0.000 1.014 362 S CB -0.457 62.553 63.200 -0.315 0.000 0.915 362 S HN 0.161 nan 8.310 nan 0.000 0.435 363 F N 2.035 121.978 119.950 -0.012 0.000 2.161 363 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 363 F C 2.617 178.417 175.800 -0.001 0.000 1.089 363 F CA 0.240 58.253 58.000 0.021 0.000 1.282 363 F CB -1.332 37.671 39.000 0.004 0.000 1.010 363 F HN 0.194 nan 8.300 nan 0.000 0.485 364 A N -0.268 122.633 122.820 0.135 0.000 1.972 364 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 364 A C 2.254 179.850 177.584 0.020 0.000 1.169 364 A CA 1.516 53.581 52.037 0.046 0.000 0.635 364 A CB -1.073 17.921 19.000 -0.010 0.000 0.810 364 A HN 0.257 nan 8.150 nan 0.000 0.446 365 A N -1.758 121.047 122.820 -0.025 0.000 2.278 365 A HA 0.429 4.748 4.320 -0.001 0.000 0.212 365 A C 1.689 179.388 177.584 0.191 0.000 1.213 365 A CA 1.065 53.092 52.037 -0.017 0.000 0.840 365 A CB -0.974 17.860 19.000 -0.276 0.000 0.866 365 A HN 1.848 nan 8.150 nan 0.000 0.489 366 G N -2.269 106.675 108.800 0.239 0.000 2.143 366 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.248 366 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.248 366 G C -0.100 175.122 174.900 0.537 0.000 0.991 366 G CA 0.275 45.585 45.100 0.351 0.000 0.689 366 G HN 0.378 nan 8.290 nan 0.000 0.522 367 W N 0.289 121.681 121.300 0.152 0.000 2.129 367 W HA 0.616 5.276 4.660 -0.001 0.000 0.349 367 W C 1.073 177.593 176.519 0.002 0.000 1.279 367 W CA 0.207 57.597 57.345 0.075 0.000 1.306 367 W CB 0.403 29.862 29.460 -0.003 0.000 1.140 367 W HN 0.422 nan 8.180 nan 0.000 0.613 368 G N -0.083 108.702 108.800 -0.026 0.000 2.522 368 G HA2 0.569 4.529 3.960 -0.001 0.000 0.304 368 G HA3 0.569 4.529 3.960 -0.001 0.000 0.304 368 G C -1.676 173.275 174.900 0.084 0.000 1.210 368 G CA -0.654 44.408 45.100 -0.063 0.000 0.960 368 G HN 0.269 nan 8.290 nan 0.000 0.497 369 V N 0.899 120.879 119.914 0.110 0.000 2.569 369 V HA 0.389 4.508 4.120 -0.001 0.000 0.301 369 V C -0.290 175.839 176.094 0.057 0.000 1.044 369 V CA -0.476 61.823 62.300 -0.002 0.000 0.874 369 V CB 1.718 33.401 31.823 -0.234 0.000 1.002 369 V HN 0.795 nan 8.190 nan 0.000 0.424 370 M N 5.646 125.252 119.600 0.009 0.000 2.047 370 M HA 0.498 4.978 4.480 -0.001 0.000 0.342 370 M C -0.856 175.450 176.300 0.009 0.000 1.058 370 M CA -0.452 54.839 55.300 -0.016 0.000 0.991 370 M CB 1.115 33.636 32.600 -0.130 0.000 1.474 370 M HN 0.494 nan 8.290 nan 0.000 0.419 371 V N 3.624 123.562 119.914 0.040 0.000 2.655 371 V HA 0.155 4.274 4.120 -0.001 0.000 0.300 371 V C 0.268 176.397 176.094 0.059 0.000 1.044 371 V CA 0.220 62.554 62.300 0.056 0.000 1.095 371 V CB 1.244 33.108 31.823 0.068 0.000 0.952 371 V HN 0.886 nan 8.190 nan 0.000 0.485 372 S N 2.541 118.296 115.700 0.091 0.000 2.536 372 S HA 0.549 5.018 4.470 -0.001 0.000 0.287 372 S C -0.450 174.286 174.600 0.227 0.000 1.101 372 S CA -0.917 57.372 58.200 0.148 0.000 0.950 372 S CB 0.865 64.160 63.200 0.158 0.000 1.056 372 S HN 1.000 nan 8.310 nan 0.000 0.481 373 H N 2.389 121.493 119.070 0.057 0.000 2.598 373 H HA 0.596 5.151 4.556 -0.001 0.000 0.371 373 H C -0.138 175.215 175.328 0.042 0.000 1.468 373 H CA -0.356 55.724 56.048 0.054 0.000 1.454 373 H CB 0.095 29.889 29.762 0.053 0.000 1.579 373 H HN 0.399 nan 8.280 nan 0.000 0.611 374 R N -0.502 119.946 120.500 -0.086 0.000 2.758 374 R HA 0.195 4.535 4.340 -0.001 0.000 0.265 374 R C 1.468 177.538 176.300 -0.383 0.000 1.016 374 R CA -0.163 55.805 56.100 -0.219 0.000 1.040 374 R CB 0.966 31.215 30.300 -0.085 0.000 1.152 374 R HN 0.886 nan 8.270 nan 0.000 0.503 375 S N -0.497 115.029 115.700 -0.290 0.000 2.399 375 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 375 S C 1.113 175.641 174.600 -0.121 0.000 1.022 375 S CA 0.713 58.783 58.200 -0.215 0.000 0.983 375 S CB -0.136 62.989 63.200 -0.124 0.000 0.803 375 S HN 0.687 nan 8.310 nan 0.000 0.480 376 G N 1.899 110.644 108.800 -0.090 0.000 2.475 376 G HA2 0.511 4.470 3.960 -0.001 0.000 0.322 376 G HA3 0.511 4.470 3.960 -0.001 0.000 0.322 376 G C -0.340 174.541 174.900 -0.032 0.000 1.044 376 G CA -0.435 44.636 45.100 -0.049 0.000 1.047 376 G HN 0.137 nan 8.290 nan 0.000 0.436 377 E N 0.402 120.599 120.200 -0.004 0.000 2.303 377 E HA 0.686 5.035 4.350 -0.001 0.000 0.254 377 E C 0.448 177.069 176.600 0.034 0.000 0.979 377 E CA -0.380 56.037 56.400 0.028 0.000 0.843 377 E CB 2.103 31.845 29.700 0.070 0.000 1.245 377 E HN 0.571 nan 8.360 nan 0.000 0.413 378 T N -2.954 111.628 114.554 0.047 0.000 2.696 378 T HA 0.202 4.551 4.350 -0.001 0.000 0.291 378 T C 0.706 175.441 174.700 0.058 0.000 1.095 378 T CA -0.647 61.481 62.100 0.047 0.000 1.026 378 T CB 0.910 69.798 68.868 0.034 0.000 1.390 378 T HN 0.396 nan 8.240 nan 0.000 0.513 379 E N 0.411 120.644 120.200 0.055 0.000 2.478 379 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 379 E C 0.235 176.875 176.600 0.066 0.000 1.046 379 E CA 0.118 56.553 56.400 0.057 0.000 0.870 379 E CB -0.383 29.348 29.700 0.052 0.000 0.818 379 E HN 0.741 nan 8.360 nan 0.000 0.527 380 D N 2.029 122.473 120.400 0.073 0.000 2.443 380 D HA -0.048 4.591 4.640 -0.001 0.000 0.239 380 D C 0.321 176.689 176.300 0.114 0.000 1.136 380 D CA 1.024 55.082 54.000 0.095 0.000 0.879 380 D CB 1.002 41.858 40.800 0.092 0.000 1.195 380 D HN 0.149 nan 8.370 nan 0.000 0.443 381 T N 1.012 115.645 114.554 0.131 0.000 3.182 381 T HA 0.030 4.379 4.350 -0.001 0.000 0.277 381 T C 1.524 176.301 174.700 0.128 0.000 1.013 381 T CA -0.591 61.576 62.100 0.111 0.000 0.900 381 T CB -0.428 68.482 68.868 0.071 0.000 1.098 381 T HN 0.376 nan 8.240 nan 0.000 0.543 382 F N 3.437 123.418 119.950 0.053 0.000 2.087 382 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 382 F C 1.830 177.664 175.800 0.057 0.000 1.100 382 F CA 2.076 60.110 58.000 0.057 0.000 1.226 382 F CB -0.283 38.748 39.000 0.052 0.000 0.983 382 F HN 0.378 nan 8.300 nan 0.000 0.479 383 I N -1.421 119.241 120.570 0.153 0.000 2.756 383 I HA -0.048 4.121 4.170 -0.001 0.000 0.262 383 I C 2.204 178.301 176.117 -0.034 0.000 1.225 383 I CA 1.224 62.570 61.300 0.077 0.000 1.472 383 I CB -1.141 36.951 38.000 0.153 0.000 1.094 383 I HN 0.127 nan 8.210 nan 0.000 0.454 384 A N 1.911 124.701 122.820 -0.049 0.000 1.873 384 A HA -0.192 4.127 4.320 -0.001 0.000 0.215 384 A C 1.810 179.319 177.584 -0.125 0.000 1.186 384 A CA 2.144 54.130 52.037 -0.085 0.000 0.616 384 A CB -0.896 18.060 19.000 -0.074 0.000 0.823 384 A HN 0.488 nan 8.150 nan 0.000 0.442 385 D N -0.663 119.644 120.400 -0.155 0.000 2.178 385 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 385 D C 1.766 177.957 176.300 -0.182 0.000 0.980 385 D CA 1.031 54.955 54.000 -0.128 0.000 0.842 385 D CB -0.112 40.602 40.800 -0.143 0.000 0.948 385 D HN 0.332 nan 8.370 nan 0.000 0.472 386 L N 0.225 121.244 121.223 -0.340 0.000 2.027 386 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 386 L C 2.128 178.975 176.870 -0.039 0.000 1.074 386 L CA 1.258 55.966 54.840 -0.220 0.000 0.745 386 L CB -0.568 41.384 42.059 -0.177 0.000 0.898 386 L HN 0.004 nan 8.230 nan 0.000 0.433 387 V N -1.231 118.667 119.914 -0.026 0.000 2.407 387 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 387 V C 2.360 178.471 176.094 0.029 0.000 1.055 387 V CA 1.838 64.153 62.300 0.024 0.000 1.049 387 V CB 0.026 31.862 31.823 0.023 0.000 0.662 387 V HN 0.345 nan 8.190 nan 0.000 0.455 388 V N 0.610 120.516 119.914 -0.013 0.000 2.323 388 V HA -0.076 4.043 4.120 -0.001 0.000 0.244 388 V C 2.731 178.907 176.094 0.136 0.000 1.041 388 V CA 1.974 64.277 62.300 0.006 0.000 1.025 388 V CB -1.481 30.242 31.823 -0.166 0.000 0.656 388 V HN 0.606 nan 8.190 nan 0.000 0.451 389 G N -0.009 108.876 108.800 0.141 0.000 2.469 389 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 389 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 389 G C 1.505 176.477 174.900 0.120 0.000 1.150 389 G CA 0.920 46.123 45.100 0.171 0.000 0.763 389 G HN 0.489 nan 8.290 nan 0.000 0.561 390 L N -0.954 120.337 121.223 0.112 0.000 2.552 390 L HA 0.226 4.565 4.340 -0.001 0.000 0.227 390 L C 1.715 178.670 176.870 0.142 0.000 1.146 390 L CA 0.208 55.144 54.840 0.160 0.000 0.858 390 L CB 0.017 42.199 42.059 0.205 0.000 0.969 390 L HN 0.266 nan 8.230 nan 0.000 0.451 391 R N 0.203 120.753 120.500 0.083 0.000 3.651 391 R HA -0.224 4.115 4.340 -0.001 0.000 0.292 391 R C 1.482 177.784 176.300 0.003 0.000 1.161 391 R CA 0.710 56.817 56.100 0.013 0.000 0.787 391 R CB -1.582 28.667 30.300 -0.084 0.000 1.249 391 R HN 0.506 nan 8.270 nan 0.000 0.476 392 T N -4.123 110.506 114.554 0.124 0.000 2.985 392 T HA 0.098 4.447 4.350 -0.001 0.000 0.266 392 T C 1.563 176.343 174.700 0.134 0.000 1.076 392 T CA 1.504 63.733 62.100 0.215 0.000 1.135 392 T CB 0.235 69.290 68.868 0.312 0.000 0.890 392 T HN 0.925 nan 8.240 nan 0.000 0.480 393 G N 1.319 110.177 108.800 0.096 0.000 2.179 393 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 393 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 393 G C -0.119 174.881 174.900 0.167 0.000 0.977 393 G CA 0.351 45.505 45.100 0.089 0.000 0.641 393 G HN 1.098 nan 8.290 nan 0.000 0.533 394 Q N -1.134 118.777 119.800 0.185 0.000 2.327 394 Q HA 0.773 5.112 4.340 -0.001 0.000 0.265 394 Q C -1.153 174.936 176.000 0.148 0.000 0.993 394 Q CA -1.097 54.842 55.803 0.227 0.000 0.885 394 Q CB 2.215 31.110 28.738 0.263 0.000 1.379 394 Q HN 0.663 nan 8.270 nan 0.000 0.408 395 I N 1.266 121.946 120.570 0.183 0.000 2.686 395 I HA 0.527 4.696 4.170 -0.001 0.000 0.295 395 I C -1.752 174.429 176.117 0.107 0.000 1.114 395 I CA -0.834 60.531 61.300 0.109 0.000 1.038 395 I CB 2.313 40.368 38.000 0.092 0.000 1.238 395 I HN 0.743 nan 8.210 nan 0.000 0.420 396 K N 4.760 125.163 120.400 0.005 0.000 2.449 396 K HA 0.369 4.689 4.320 -0.001 0.000 0.257 396 K C -0.706 175.655 176.600 -0.398 0.000 0.989 396 K CA -0.228 56.007 56.287 -0.086 0.000 0.916 396 K CB 1.380 33.855 32.500 -0.042 0.000 1.136 396 K HN 0.678 nan 8.250 nan 0.000 0.439 397 T N 2.140 116.419 114.554 -0.457 0.000 3.475 397 T HA 0.346 4.695 4.350 -0.001 0.000 0.310 397 T C -0.169 174.304 174.700 -0.379 0.000 0.963 397 T CA 0.404 62.162 62.100 -0.570 0.000 0.985 397 T CB -0.044 68.746 68.868 -0.129 0.000 1.198 397 T HN 0.977 nan 8.240 nan 0.000 0.508 398 G N 1.049 109.631 108.800 -0.363 0.000 2.541 398 G HA2 0.374 4.333 3.960 -0.001 0.000 0.686 398 G HA3 0.374 4.333 3.960 -0.001 0.000 0.686 398 G C -0.124 174.753 174.900 -0.037 0.000 1.286 398 G CA -0.412 44.679 45.100 -0.014 0.000 0.894 398 G HN 0.781 nan 8.290 nan 0.000 0.575 399 A N 0.477 123.277 122.820 -0.034 0.000 2.386 399 A HA 0.689 5.008 4.320 -0.001 0.000 0.246 399 A C -1.029 176.388 177.584 -0.278 0.000 1.089 399 A CA -0.126 51.808 52.037 -0.173 0.000 0.790 399 A CB 0.080 18.966 19.000 -0.191 0.000 1.042 399 A HN 0.833 nan 8.150 nan 0.000 0.497 400 P HA 0.332 nan 4.420 nan 0.000 0.228 400 P C -0.607 176.425 177.300 -0.447 0.000 1.748 400 P CA 0.836 63.700 63.100 -0.394 0.000 0.909 400 P CB -0.469 31.004 31.700 -0.379 0.000 1.882 401 A N 0.782 123.401 122.820 -0.334 0.000 2.589 401 A HA 0.713 5.033 4.320 -0.001 0.000 0.296 401 A C -0.753 176.796 177.584 -0.059 0.000 1.062 401 A CA -0.744 51.188 52.037 -0.175 0.000 0.686 401 A CB 1.257 20.157 19.000 -0.167 0.000 1.282 401 A HN 0.147 nan 8.150 nan 0.000 0.404 402 R N 0.761 121.259 120.500 -0.003 0.000 1.272 402 R HA -0.104 4.235 4.340 -0.001 0.000 0.419 402 R C 0.419 176.731 176.300 0.021 0.000 1.318 402 R CA 0.557 56.669 56.100 0.020 0.000 1.012 402 R CB -1.371 28.947 30.300 0.030 0.000 3.123 402 R HN 0.840 nan 8.270 nan 0.000 0.502 403 S N 1.717 117.434 115.700 0.028 0.000 2.515 403 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 403 S C 1.667 176.292 174.600 0.041 0.000 0.987 403 S CA 1.118 59.336 58.200 0.031 0.000 0.936 403 S CB -0.032 63.188 63.200 0.033 0.000 0.766 403 S HN 0.709 nan 8.310 nan 0.000 0.528 404 E N 1.537 121.766 120.200 0.048 0.000 2.338 404 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 404 E C 1.367 178.011 176.600 0.073 0.000 1.007 404 E CA 0.700 57.137 56.400 0.061 0.000 0.849 404 E CB -0.038 29.700 29.700 0.063 0.000 0.774 404 E HN 0.332 nan 8.360 nan 0.000 0.506 405 R N 0.137 120.672 120.500 0.059 0.000 2.087 405 R HA 0.181 4.520 4.340 -0.001 0.000 0.213 405 R C 2.416 178.735 176.300 0.032 0.000 1.137 405 R CA 0.136 56.267 56.100 0.051 0.000 1.022 405 R CB -0.794 29.523 30.300 0.028 0.000 0.920 405 R HN 0.168 nan 8.270 nan 0.000 0.451 406 L N 1.481 122.716 121.223 0.020 0.000 2.191 406 L HA 0.031 4.370 4.340 -0.001 0.000 0.212 406 L C 2.335 179.229 176.870 0.040 0.000 1.103 406 L CA 1.534 56.388 54.840 0.023 0.000 0.769 406 L CB -1.592 40.475 42.059 0.014 0.000 0.908 406 L HN 0.123 nan 8.230 nan 0.000 0.438 407 A N -0.089 122.757 122.820 0.043 0.000 1.940 407 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 407 A C 2.387 179.998 177.584 0.045 0.000 1.176 407 A CA 1.722 53.786 52.037 0.046 0.000 0.631 407 A CB -0.277 18.753 19.000 0.051 0.000 0.814 407 A HN 0.254 nan 8.150 nan 0.000 0.446 408 K N -0.197 120.232 120.400 0.048 0.000 2.062 408 K HA 0.121 4.440 4.320 -0.001 0.000 0.205 408 K C 1.757 178.378 176.600 0.034 0.000 1.051 408 K CA 1.027 57.336 56.287 0.037 0.000 0.941 408 K CB -0.433 32.093 32.500 0.043 0.000 0.719 408 K HN 0.483 nan 8.250 nan 0.000 0.440 409 L N 0.894 122.163 121.223 0.077 0.000 2.093 409 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 409 L C 1.740 178.710 176.870 0.167 0.000 1.085 409 L CA 0.910 55.855 54.840 0.174 0.000 0.755 409 L CB -0.496 41.664 42.059 0.167 0.000 0.904 409 L HN 0.205 nan 8.230 nan 0.000 0.435 410 N N -0.058 118.698 118.700 0.093 0.000 2.120 410 N HA -0.233 4.506 4.740 -0.001 0.000 0.188 410 N C 1.883 177.412 175.510 0.032 0.000 1.024 410 N CA 1.154 54.246 53.050 0.070 0.000 0.852 410 N CB -0.295 38.221 38.487 0.049 0.000 1.003 410 N HN 0.267 nan 8.380 nan 0.000 0.424 411 Q N 0.946 120.750 119.800 0.007 0.000 2.096 411 Q HA 0.017 4.356 4.340 -0.001 0.000 0.204 411 Q C 2.000 177.936 176.000 -0.106 0.000 0.982 411 Q CA 1.161 56.948 55.803 -0.028 0.000 0.850 411 Q CB -0.393 28.335 28.738 -0.016 0.000 0.901 411 Q HN 0.394 nan 8.270 nan 0.000 0.422 412 L N -0.494 120.613 121.223 -0.194 0.000 2.083 412 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 412 L C 2.312 178.954 176.870 -0.380 0.000 1.083 412 L CA 0.907 55.457 54.840 -0.483 0.000 0.752 412 L CB -0.481 40.950 42.059 -1.047 0.000 0.899 412 L HN 0.282 nan 8.230 nan 0.000 0.433 413 L N -0.603 120.574 121.223 -0.076 0.000 2.012 413 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 413 L C 2.882 179.746 176.870 -0.011 0.000 1.073 413 L CA 1.469 56.354 54.840 0.076 0.000 0.748 413 L CB -0.529 41.610 42.059 0.133 0.000 0.891 413 L HN 0.233 nan 8.230 nan 0.000 0.431 414 R N -0.044 120.438 120.500 -0.030 0.000 2.081 414 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 414 R C 2.276 178.537 176.300 -0.065 0.000 1.131 414 R CA 1.337 57.421 56.100 -0.027 0.000 0.960 414 R CB -0.457 29.840 30.300 -0.005 0.000 0.856 414 R HN 0.337 nan 8.270 nan 0.000 0.436 415 I N 0.912 121.399 120.570 -0.140 0.000 2.226 415 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 415 I C 2.687 178.633 176.117 -0.286 0.000 1.100 415 I CA 1.350 62.487 61.300 -0.272 0.000 1.374 415 I CB -0.341 37.385 38.000 -0.456 0.000 1.057 415 I HN 0.278 nan 8.210 nan 0.000 0.413 416 E N 1.287 121.357 120.200 -0.218 0.000 2.070 416 E HA -0.329 4.020 4.350 -0.001 0.000 0.197 416 E C 2.128 178.685 176.600 -0.073 0.000 1.004 416 E CA 1.826 58.151 56.400 -0.126 0.000 0.805 416 E CB -0.116 29.564 29.700 -0.033 0.000 0.744 416 E HN 0.492 nan 8.360 nan 0.000 0.451 417 E N 0.389 120.560 120.200 -0.048 0.000 2.058 417 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 417 E C 2.097 178.683 176.600 -0.024 0.000 0.997 417 E CA 1.559 57.946 56.400 -0.022 0.000 0.801 417 E CB -0.114 29.582 29.700 -0.007 0.000 0.746 417 E HN 0.359 nan 8.360 nan 0.000 0.450 418 E N 0.094 120.273 120.200 -0.036 0.000 2.077 418 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 418 E C 2.260 178.847 176.600 -0.022 0.000 0.989 418 E CA 1.034 57.429 56.400 -0.009 0.000 0.800 418 E CB -0.008 29.711 29.700 0.032 0.000 0.746 418 E HN 0.331 nan 8.360 nan 0.000 0.452 419 L N -0.401 120.768 121.223 -0.089 0.000 2.179 419 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 419 L C 1.800 178.657 176.870 -0.021 0.000 1.096 419 L CA 0.470 55.254 54.840 -0.093 0.000 0.779 419 L CB -0.730 41.187 42.059 -0.237 0.000 0.922 419 L HN 0.444 nan 8.230 nan 0.000 0.443 420 G N 0.784 109.574 108.800 -0.018 0.000 2.629 420 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.313 420 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.313 420 G C 0.481 175.396 174.900 0.026 0.000 1.217 420 G CA 0.578 45.683 45.100 0.009 0.000 0.994 420 G HN 0.310 nan 8.290 nan 0.000 0.549 421 D N 1.207 121.628 120.400 0.035 0.000 2.371 421 D HA 0.013 4.652 4.640 -0.001 0.000 0.221 421 D C 1.774 178.110 176.300 0.061 0.000 0.986 421 D CA 0.820 54.846 54.000 0.044 0.000 0.899 421 D CB -0.169 40.654 40.800 0.038 0.000 0.902 421 D HN 0.298 nan 8.370 nan 0.000 0.530 422 N N 0.069 118.815 118.700 0.077 0.000 2.295 422 N HA 0.188 4.927 4.740 -0.001 0.000 0.221 422 N C -1.114 174.497 175.510 0.169 0.000 1.129 422 N CA -0.149 52.976 53.050 0.125 0.000 0.836 422 N CB 0.269 38.856 38.487 0.168 0.000 1.040 422 N HN -0.045 nan 8.380 nan 0.000 0.494 423 A N -0.338 122.546 122.820 0.106 0.000 2.449 423 A HA 0.639 4.959 4.320 -0.001 0.000 0.302 423 A C -0.953 176.691 177.584 0.101 0.000 1.048 423 A CA -0.700 51.403 52.037 0.109 0.000 0.708 423 A CB 1.239 20.258 19.000 0.031 0.000 1.274 423 A HN 0.116 nan 8.150 nan 0.000 0.410 424 V N -0.280 119.703 119.914 0.114 0.000 2.604 424 V HA 0.798 4.917 4.120 -0.001 0.000 0.305 424 V C -0.440 175.765 176.094 0.185 0.000 1.043 424 V CA -0.866 61.514 62.300 0.133 0.000 0.888 424 V CB 1.273 33.154 31.823 0.096 0.000 0.995 424 V HN 0.971 nan 8.190 nan 0.000 0.429 425 F N 4.495 124.488 119.950 0.072 0.000 2.504 425 F HA 0.615 5.141 4.527 -0.001 0.000 0.369 425 F C 1.388 177.250 175.800 0.102 0.000 1.082 425 F CA 0.259 58.318 58.000 0.099 0.000 1.216 425 F CB 1.442 40.502 39.000 0.100 0.000 1.108 425 F HN 0.859 nan 8.300 nan 0.000 0.554 426 A N 5.250 127.770 122.820 -0.500 0.000 1.933 426 A HA 0.182 4.501 4.320 -0.001 0.000 0.218 426 A C 2.047 179.442 177.584 -0.315 0.000 1.175 426 A CA 1.456 53.299 52.037 -0.323 0.000 0.628 426 A CB -1.579 17.307 19.000 -0.191 0.000 0.814 426 A HN 1.655 nan 8.150 nan 0.000 0.444 427 G N -0.619 107.744 108.800 -0.729 0.000 2.651 427 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.315 427 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.315 427 G C 0.683 175.634 174.900 0.085 0.000 1.258 427 G CA 0.757 45.753 45.100 -0.174 0.000 1.002 427 G HN 0.519 nan 8.290 nan 0.000 0.551 428 E N 1.275 121.560 120.200 0.142 0.000 2.338 428 E HA -0.032 4.318 4.350 -0.001 0.000 0.197 428 E C 1.489 178.168 176.600 0.132 0.000 1.007 428 E CA 0.621 57.141 56.400 0.200 0.000 0.849 428 E CB -0.096 29.680 29.700 0.126 0.000 0.774 428 E HN 0.396 nan 8.360 nan 0.000 0.506 429 N N 0.761 119.499 118.700 0.064 0.000 2.322 429 N HA -0.004 4.735 4.740 -0.001 0.000 0.216 429 N C 0.965 176.441 175.510 -0.057 0.000 1.144 429 N CA 0.024 53.061 53.050 -0.021 0.000 0.830 429 N CB 0.124 38.613 38.487 0.003 0.000 1.034 429 N HN 0.262 nan 8.380 nan 0.000 0.484 430 F N 0.664 120.628 119.950 0.024 0.000 2.161 430 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 430 F C 2.376 178.220 175.800 0.075 0.000 1.089 430 F CA 1.138 59.164 58.000 0.042 0.000 1.282 430 F CB -0.784 38.287 39.000 0.117 0.000 1.010 430 F HN 0.090 nan 8.300 nan 0.000 0.485 431 H N -0.240 118.260 119.070 -0.949 0.000 2.319 431 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 431 H C 0.615 175.742 175.328 -0.336 0.000 1.092 431 H CA 2.327 58.003 56.048 -0.621 0.000 1.302 431 H CB -0.609 28.653 29.762 -0.833 0.000 1.373 431 H HN 0.542 nan 8.280 nan 0.000 0.497 432 H N -0.709 118.236 119.070 -0.209 0.000 2.539 432 H HA 0.231 4.786 4.556 -0.001 0.000 0.293 432 H C 1.638 176.884 175.328 -0.138 0.000 1.156 432 H CA 0.026 55.969 56.048 -0.175 0.000 1.012 432 H CB 0.588 30.297 29.762 -0.088 0.000 1.600 432 H HN 0.525 nan 8.280 nan 0.000 0.538 433 G N 0.790 109.578 108.800 -0.020 0.000 2.450 433 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 433 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 433 G C 1.580 176.413 174.900 -0.111 0.000 1.130 433 G CA 1.133 46.214 45.100 -0.031 0.000 0.760 433 G HN 0.583 nan 8.290 nan 0.000 0.557 434 D N 0.523 120.775 120.400 -0.246 0.000 2.264 434 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 434 D C 1.582 177.702 176.300 -0.301 0.000 0.966 434 D CA 0.706 54.432 54.000 -0.456 0.000 0.864 434 D CB -0.147 39.931 40.800 -1.202 0.000 0.933 434 D HN 0.196 nan 8.370 nan 0.000 0.499 435 K N 0.016 120.300 120.400 -0.194 0.000 2.358 435 K HA 0.145 4.464 4.320 -0.001 0.000 0.197 435 K C 0.599 177.142 176.600 -0.095 0.000 1.025 435 K CA -0.662 55.537 56.287 -0.146 0.000 1.104 435 K CB 0.365 32.773 32.500 -0.154 0.000 0.855 435 K HN 0.160 nan 8.250 nan 0.000 0.531 436 L N 2.068 123.246 121.223 -0.076 0.000 2.462 436 L HA -0.009 4.330 4.340 -0.001 0.000 0.272 436 L C 0.478 177.321 176.870 -0.044 0.000 1.166 436 L CA 0.483 55.297 54.840 -0.044 0.000 0.880 436 L CB -0.569 41.472 42.059 -0.029 0.000 1.142 436 L HN 0.182 nan 8.230 nan 0.000 0.473 437 L N 2.953 124.158 121.223 -0.031 0.000 6.963 437 L HA -0.174 4.165 4.340 -0.001 0.000 0.053 437 L C 0.505 177.350 176.870 -0.041 0.000 1.740 437 L CA 2.390 57.214 54.840 -0.027 0.000 1.613 437 L CB -1.845 40.205 42.059 -0.015 0.000 2.780 437 L HN 1.216 nan 8.230 nan 0.000 1.092 438 H N 0.000 119.046 119.070 -0.041 0.000 2.539 438 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496