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 1p43_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQQFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 V N 3.384 123.349 119.914 0.086 0.000 2.403 2 V HA 0.235 4.356 4.120 0.002 0.000 0.265 2 V C 1.601 177.753 176.094 0.097 0.000 1.034 2 V CA 1.032 63.404 62.300 0.119 0.000 1.036 2 V CB 0.298 32.256 31.823 0.225 0.000 1.032 2 V HN 1.276 nan 8.190 nan 0.000 0.478 3 S N 3.411 119.156 115.700 0.074 0.000 2.478 3 S HA 0.146 4.617 4.470 0.002 0.000 0.222 3 S C 0.561 175.195 174.600 0.056 0.000 1.008 3 S CA 0.064 58.297 58.200 0.056 0.000 0.928 3 S CB 0.260 63.484 63.200 0.040 0.000 0.781 3 S HN 0.697 nan 8.310 nan 0.000 0.518 4 K N -0.032 120.403 120.400 0.058 0.000 2.562 4 K HA 0.568 4.889 4.320 0.002 0.000 0.267 4 K C -2.345 174.281 176.600 0.044 0.000 0.938 4 K CA -0.677 55.642 56.287 0.054 0.000 0.840 4 K CB 2.342 34.864 32.500 0.036 0.000 1.390 4 K HN 0.015 nan 8.250 nan 0.000 0.428 5 V N 3.984 123.928 119.914 0.051 0.000 2.482 5 V HA 0.438 4.559 4.120 0.002 0.000 0.295 5 V C -1.549 174.609 176.094 0.106 0.000 1.026 5 V CA -0.749 61.556 62.300 0.009 0.000 0.856 5 V CB 1.292 33.060 31.823 -0.093 0.000 1.001 5 V HN 0.745 nan 8.190 nan 0.000 0.424 6 Y N 3.544 123.818 120.300 -0.045 0.000 2.512 6 Y HA 0.840 5.391 4.550 0.002 0.000 0.348 6 Y C -0.206 175.672 175.900 -0.037 0.000 0.990 6 Y CA -0.602 57.479 58.100 -0.031 0.000 1.033 6 Y CB 2.129 40.576 38.460 -0.021 0.000 1.259 6 Y HN 0.754 nan 8.280 nan 0.000 0.461 7 A N 5.829 128.209 122.820 -0.733 0.000 2.401 7 A HA 0.960 5.281 4.320 0.002 0.000 0.310 7 A C -1.312 175.829 177.584 -0.738 0.000 1.075 7 A CA -0.926 50.792 52.037 -0.532 0.000 0.746 7 A CB 1.561 20.370 19.000 -0.318 0.000 1.277 7 A HN 0.894 nan 8.150 nan 0.000 0.425 8 R N 0.007 120.293 120.500 -0.357 0.000 2.764 8 R HA 0.737 5.078 4.340 0.002 0.000 0.270 8 R C -1.211 174.994 176.300 -0.158 0.000 1.014 8 R CA -0.586 55.383 56.100 -0.218 0.000 0.904 8 R CB 1.308 31.593 30.300 -0.025 0.000 1.236 8 R HN 0.428 nan 8.270 nan 0.000 0.466 9 S N 0.717 116.332 115.700 -0.142 0.000 2.513 9 S HA 0.501 4.972 4.470 0.002 0.000 0.276 9 S C 0.021 174.516 174.600 -0.174 0.000 1.254 9 S CA -0.552 57.511 58.200 -0.229 0.000 1.053 9 S CB 1.262 64.267 63.200 -0.325 0.000 0.958 9 S HN 0.484 nan 8.310 nan 0.000 0.491 10 V N 1.116 120.895 119.914 -0.225 0.000 3.156 10 V HA 0.714 4.835 4.120 0.002 0.000 0.311 10 V C -1.800 174.141 176.094 -0.254 0.000 1.208 10 V CA -1.107 61.137 62.300 -0.094 0.000 1.063 10 V CB 0.909 32.733 31.823 0.002 0.000 1.098 10 V HN 0.689 nan 8.190 nan 0.000 0.452 11 Y N 1.118 121.396 120.300 -0.038 0.000 2.387 11 Y HA 0.644 5.195 4.550 0.002 0.000 0.336 11 Y C 0.284 176.170 175.900 -0.024 0.000 1.067 11 Y CA -0.524 57.553 58.100 -0.038 0.000 1.114 11 Y CB 1.261 39.726 38.460 0.008 0.000 1.208 11 Y HN 0.985 nan 8.280 nan 0.000 0.458 12 D N -1.044 119.406 120.400 0.084 0.000 2.506 12 D HA 0.100 4.741 4.640 0.002 0.000 0.272 12 D C 0.985 177.338 176.300 0.088 0.000 1.214 12 D CA -0.358 53.676 54.000 0.057 0.000 1.067 12 D CB 0.410 41.214 40.800 0.006 0.000 1.117 12 D HN 0.402 nan 8.370 nan 0.000 0.578 13 S N -1.320 114.417 115.700 0.062 0.000 2.537 13 S HA -0.110 4.361 4.470 0.002 0.000 0.240 13 S C 1.368 176.005 174.600 0.062 0.000 0.981 13 S CA 0.372 58.610 58.200 0.063 0.000 0.948 13 S CB -0.403 62.830 63.200 0.054 0.000 0.759 13 S HN 0.497 nan 8.310 nan 0.000 0.531 14 R N 0.175 120.713 120.500 0.063 0.000 2.397 14 R HA 0.278 4.619 4.340 0.002 0.000 0.241 14 R C 1.238 177.593 176.300 0.092 0.000 0.914 14 R CA 0.397 56.534 56.100 0.061 0.000 1.071 14 R CB 0.261 30.585 30.300 0.041 0.000 1.116 14 R HN 0.551 nan 8.270 nan 0.000 0.524 15 G N 1.307 110.189 108.800 0.137 0.000 2.136 15 G HA2 -0.287 3.674 3.960 0.002 0.000 0.242 15 G HA3 -0.287 3.674 3.960 0.002 0.000 0.242 15 G C -0.402 174.699 174.900 0.334 0.000 0.989 15 G CA 0.005 45.245 45.100 0.232 0.000 0.682 15 G HN 0.389 nan 8.290 nan 0.000 0.522 16 N N 1.116 119.912 118.700 0.161 0.000 2.443 16 N HA 0.570 5.311 4.740 0.002 0.000 0.295 16 N C -2.724 172.652 175.510 -0.222 0.000 1.076 16 N CA -1.774 51.285 53.050 0.014 0.000 0.919 16 N CB 1.716 40.192 38.487 -0.018 0.000 1.176 16 N HN 0.015 nan 8.380 nan 0.000 0.487 17 P HA 0.078 nan 4.420 nan 0.000 0.269 17 P C -0.552 176.468 177.300 -0.467 0.000 1.215 17 P CA 0.058 62.662 63.100 -0.826 0.000 0.780 17 P CB 0.959 31.908 31.700 -1.252 0.000 0.898 18 T N 0.494 114.810 114.554 -0.397 0.000 2.762 18 T HA 0.416 4.767 4.350 0.002 0.000 0.301 18 T C -1.349 173.216 174.700 -0.226 0.000 1.299 18 T CA -0.581 61.370 62.100 -0.248 0.000 1.005 18 T CB 0.719 69.494 68.868 -0.154 0.000 1.377 18 T HN -0.038 nan 8.240 nan 0.000 0.504 19 V N 2.595 122.409 119.914 -0.167 0.000 2.465 19 V HA 0.574 4.695 4.120 0.002 0.000 0.279 19 V C 0.127 176.153 176.094 -0.113 0.000 1.045 19 V CA -0.443 61.767 62.300 -0.150 0.000 0.938 19 V CB 1.240 32.982 31.823 -0.134 0.000 0.986 19 V HN 0.852 nan 8.190 nan 0.000 0.467 20 E N 3.713 123.849 120.200 -0.107 0.000 2.210 20 E HA 0.662 5.013 4.350 0.002 0.000 0.266 20 E C -1.804 174.753 176.600 -0.072 0.000 0.883 20 E CA -0.502 55.858 56.400 -0.066 0.000 0.761 20 E CB 2.161 31.841 29.700 -0.033 0.000 1.156 20 E HN 0.456 nan 8.360 nan 0.000 0.412 21 V N 3.862 123.745 119.914 -0.051 0.000 2.628 21 V HA 0.407 4.528 4.120 0.002 0.000 0.306 21 V C -0.590 175.508 176.094 0.007 0.000 1.045 21 V CA -0.711 61.560 62.300 -0.048 0.000 0.905 21 V CB 1.914 33.691 31.823 -0.076 0.000 0.997 21 V HN 0.748 nan 8.190 nan 0.000 0.436 22 E N 3.492 123.718 120.200 0.043 0.000 2.234 22 E HA 0.567 4.918 4.350 0.002 0.000 0.266 22 E C -1.346 175.291 176.600 0.062 0.000 0.877 22 E CA -0.628 55.817 56.400 0.074 0.000 0.758 22 E CB 3.004 32.769 29.700 0.107 0.000 1.170 22 E HN 0.487 nan 8.360 nan 0.000 0.415 23 L N 2.305 123.577 121.223 0.081 0.000 2.333 23 L HA 0.468 4.809 4.340 0.002 0.000 0.280 23 L C -0.936 176.028 176.870 0.156 0.000 1.004 23 L CA -0.255 54.626 54.840 0.069 0.000 0.820 23 L CB 1.732 43.804 42.059 0.022 0.000 1.247 23 L HN 0.467 nan 8.230 nan 0.000 0.416 24 T N 2.555 117.172 114.554 0.104 0.000 2.794 24 T HA 0.623 4.974 4.350 0.002 0.000 0.280 24 T C -0.055 174.725 174.700 0.133 0.000 0.987 24 T CA -0.393 61.768 62.100 0.102 0.000 0.993 24 T CB 1.479 70.369 68.868 0.036 0.000 0.939 24 T HN 0.780 nan 8.240 nan 0.000 0.449 25 T N -1.062 113.600 114.554 0.181 0.000 2.716 25 T HA 0.398 4.749 4.350 0.002 0.000 0.286 25 T C 1.051 175.824 174.700 0.122 0.000 1.052 25 T CA -0.827 61.367 62.100 0.158 0.000 1.024 25 T CB 1.401 70.385 68.868 0.194 0.000 1.349 25 T HN 0.438 nan 8.240 nan 0.000 0.525 26 E N 0.354 120.611 120.200 0.094 0.000 2.409 26 E HA -0.075 4.276 4.350 0.002 0.000 0.198 26 E C 0.987 177.636 176.600 0.081 0.000 1.024 26 E CA 0.723 57.162 56.400 0.065 0.000 0.861 26 E CB -0.153 29.573 29.700 0.044 0.000 0.788 26 E HN 0.493 nan 8.360 nan 0.000 0.521 27 K N 0.734 121.228 120.400 0.157 0.000 2.393 27 K HA 0.223 4.544 4.320 0.002 0.000 0.193 27 K C 1.028 177.699 176.600 0.118 0.000 1.026 27 K CA 0.742 57.149 56.287 0.199 0.000 1.064 27 K CB 0.946 33.647 32.500 0.336 0.000 0.833 27 K HN 0.318 nan 8.250 nan 0.000 0.521 28 G N -0.030 108.785 108.800 0.024 0.000 2.280 28 G HA2 -0.116 3.845 3.960 0.002 0.000 0.277 28 G HA3 -0.116 3.845 3.960 0.002 0.000 0.277 28 G C -1.535 173.115 174.900 -0.416 0.000 1.288 28 G CA -0.732 44.225 45.100 -0.239 0.000 1.075 28 G HN -0.133 nan 8.290 nan 0.000 0.480 29 V N 0.744 120.316 119.914 -0.571 0.000 2.398 29 V HA 0.686 4.808 4.120 0.002 0.000 0.286 29 V C -0.697 174.988 176.094 -0.682 0.000 1.026 29 V CA -0.341 61.702 62.300 -0.429 0.000 0.868 29 V CB 0.895 32.594 31.823 -0.206 0.000 0.982 29 V HN 0.558 nan 8.190 nan 0.000 0.443 30 F N 4.051 124.004 119.950 0.006 0.000 2.444 30 F HA 0.640 5.164 4.527 -0.004 0.000 0.342 30 F C 0.323 176.130 175.800 0.012 0.000 1.121 30 F CA -0.577 57.431 58.000 0.013 0.000 0.997 30 F CB 1.446 40.453 39.000 0.012 0.000 1.130 30 F HN 0.332 nan 8.300 nan 0.000 0.454 31 R N 1.911 122.496 120.500 0.143 0.000 2.514 31 R HA 0.762 5.103 4.340 0.002 0.000 0.301 31 R C -1.252 175.103 176.300 0.092 0.000 0.962 31 R CA -0.302 55.852 56.100 0.091 0.000 0.882 31 R CB 1.521 31.854 30.300 0.054 0.000 1.143 31 R HN 0.739 nan 8.270 nan 0.000 0.452 32 S N 4.305 120.033 115.700 0.047 0.000 2.541 32 S HA 0.564 5.035 4.470 0.002 0.000 0.280 32 S C -0.758 173.834 174.600 -0.012 0.000 1.112 32 S CA -0.665 57.544 58.200 0.016 0.000 0.925 32 S CB 1.489 64.661 63.200 -0.046 0.000 1.067 32 S HN 0.507 nan 8.310 nan 0.000 0.479 33 I N 1.858 122.423 120.570 -0.009 0.000 2.569 33 I HA 0.465 4.636 4.170 0.002 0.000 0.296 33 I C -0.714 175.380 176.117 -0.038 0.000 1.028 33 I CA -1.147 60.140 61.300 -0.022 0.000 1.082 33 I CB 1.896 39.898 38.000 0.003 0.000 1.264 33 I HN 0.240 nan 8.210 nan 0.000 0.429 34 V N 7.013 126.893 119.914 -0.057 0.000 2.465 34 V HA 0.295 4.416 4.120 0.002 0.000 0.279 34 V C -1.834 174.232 176.094 -0.045 0.000 1.045 34 V CA -1.243 61.021 62.300 -0.061 0.000 0.938 34 V CB 0.982 32.760 31.823 -0.077 0.000 0.986 34 V HN 0.616 nan 8.190 nan 0.000 0.467 35 P HA 0.350 nan 4.420 nan 0.000 0.282 35 P C -0.753 176.527 177.300 -0.034 0.000 1.287 35 P CA -0.505 62.585 63.100 -0.018 0.000 0.792 35 P CB 1.592 33.297 31.700 0.009 0.000 1.163 36 S N -1.210 114.469 115.700 -0.035 0.000 2.566 36 S HA 0.611 5.082 4.470 0.002 0.000 0.273 36 S C -0.260 174.317 174.600 -0.039 0.000 1.157 36 S CA -0.620 57.556 58.200 -0.041 0.000 0.938 36 S CB 0.473 63.643 63.200 -0.050 0.000 1.087 36 S HN 0.647 nan 8.310 nan 0.000 0.474 37 G N 1.908 110.687 108.800 -0.035 0.000 2.547 37 G HA2 0.639 4.600 3.960 0.002 0.000 0.291 37 G HA3 0.639 4.600 3.960 0.002 0.000 0.291 37 G C 0.797 175.685 174.900 -0.020 0.000 1.211 37 G CA -0.089 44.992 45.100 -0.032 0.000 0.950 37 G HN 1.008 nan 8.290 nan 0.000 0.504 38 A N -0.054 122.764 122.820 -0.004 0.000 2.070 38 A HA 0.398 4.719 4.320 0.002 0.000 0.221 38 A C 1.756 179.343 177.584 0.005 0.000 1.603 38 A CA 1.194 53.234 52.037 0.006 0.000 0.639 38 A CB -0.709 18.309 19.000 0.029 0.000 1.235 38 A HN 0.972 nan 8.150 nan 0.000 0.518 39 S N 1.829 117.541 115.700 0.020 0.000 3.483 39 S HA 0.348 4.819 4.470 0.002 0.000 0.274 39 S C 0.253 174.846 174.600 -0.012 0.000 1.289 39 S CA 0.055 58.259 58.200 0.008 0.000 0.938 39 S CB -1.381 61.834 63.200 0.025 0.000 1.453 39 S HN 0.660 nan 8.310 nan 0.000 0.494 40 T N 2.122 116.664 114.554 -0.021 0.000 2.930 40 T HA 0.453 4.804 4.350 0.002 0.000 0.306 40 T C 0.926 175.599 174.700 -0.045 0.000 1.045 40 T CA -0.433 61.650 62.100 -0.030 0.000 1.134 40 T CB 0.866 69.716 68.868 -0.030 0.000 0.961 40 T HN 0.537 nan 8.240 nan 0.000 0.545 41 G N 1.119 109.891 108.800 -0.046 0.000 2.491 41 G HA2 0.308 4.269 3.960 0.002 0.000 0.238 41 G HA3 0.308 4.269 3.960 0.002 0.000 0.238 41 G C 1.250 176.082 174.900 -0.112 0.000 1.277 41 G CA -0.397 44.660 45.100 -0.071 0.000 0.851 41 G HN 1.295 nan 8.290 nan 0.000 0.573 42 V N -0.732 119.053 119.914 -0.216 0.000 2.720 42 V HA -0.125 3.996 4.120 0.002 0.000 0.256 42 V C 1.548 177.446 176.094 -0.327 0.000 1.082 42 V CA 1.629 63.749 62.300 -0.300 0.000 1.101 42 V CB -0.802 30.774 31.823 -0.411 0.000 0.693 42 V HN 0.724 nan 8.190 nan 0.000 0.479 43 H N 0.142 119.201 119.070 -0.019 0.000 2.529 43 H HA 0.413 4.970 4.556 0.002 0.000 0.277 43 H C 0.666 175.984 175.328 -0.018 0.000 1.004 43 H CA -0.211 55.829 56.048 -0.013 0.000 1.167 43 H CB 0.168 29.925 29.762 -0.008 0.000 1.445 43 H HN 0.635 nan 8.280 nan 0.000 0.554 44 E N 0.934 121.160 120.200 0.044 0.000 2.404 44 E HA 0.342 4.693 4.350 0.002 0.000 0.261 44 E C 0.234 176.841 176.600 0.012 0.000 1.074 44 E CA -0.409 56.003 56.400 0.021 0.000 0.917 44 E CB 1.214 30.912 29.700 -0.005 0.000 0.965 44 E HN 0.246 nan 8.360 nan 0.000 0.433 45 A N 2.461 125.283 122.820 0.004 0.000 2.498 45 A HA 0.043 4.364 4.320 0.002 0.000 0.239 45 A C -0.153 177.422 177.584 -0.015 0.000 1.068 45 A CA -0.335 51.699 52.037 -0.005 0.000 0.766 45 A CB 0.143 19.137 19.000 -0.011 0.000 1.003 45 A HN 0.506 nan 8.150 nan 0.000 0.497 46 L N 1.535 122.747 121.223 -0.018 0.000 2.534 46 L HA 0.104 4.445 4.340 0.002 0.000 0.271 46 L C 0.665 177.515 176.870 -0.033 0.000 1.178 46 L CA 0.642 55.467 54.840 -0.026 0.000 0.907 46 L CB 0.096 42.139 42.059 -0.026 0.000 1.164 46 L HN 0.756 nan 8.230 nan 0.000 0.482 47 E N 6.130 126.308 120.200 -0.037 0.000 2.130 47 E HA 0.161 4.512 4.350 0.002 0.000 0.284 47 E C -0.582 175.990 176.600 -0.048 0.000 1.018 47 E CA -0.526 55.847 56.400 -0.044 0.000 0.817 47 E CB 0.855 30.528 29.700 -0.045 0.000 1.078 47 E HN 0.716 nan 8.360 nan 0.000 0.396 48 M N 5.715 125.285 119.600 -0.050 0.000 2.105 48 M HA 0.235 4.716 4.480 0.002 0.000 0.350 48 M C -0.861 175.406 176.300 -0.056 0.000 1.308 48 M CA -0.285 54.984 55.300 -0.051 0.000 1.108 48 M CB 0.272 32.849 32.600 -0.039 0.000 1.622 48 M HN 0.335 nan 8.290 nan 0.000 0.468 49 R N 3.242 123.706 120.500 -0.060 0.000 2.664 49 R HA 0.278 4.619 4.340 0.002 0.000 0.286 49 R C 0.061 176.330 176.300 -0.053 0.000 0.967 49 R CA -0.651 55.419 56.100 -0.051 0.000 0.933 49 R CB 1.208 31.483 30.300 -0.042 0.000 1.146 49 R HN 0.701 nan 8.270 nan 0.000 0.468 50 D N 0.708 121.108 120.400 0.001 0.000 2.144 50 D HA -0.030 4.611 4.640 0.002 0.000 0.200 50 D C 1.046 177.340 176.300 -0.011 0.000 0.978 50 D CA 1.684 55.701 54.000 0.028 0.000 0.833 50 D CB 0.125 41.038 40.800 0.188 0.000 0.961 50 D HN 0.901 nan 8.370 nan 0.000 0.470 51 G N 1.317 110.129 108.800 0.020 0.000 2.143 51 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 51 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 51 G C -0.103 174.821 174.900 0.040 0.000 0.991 51 G CA 0.303 45.412 45.100 0.015 0.000 0.689 51 G HN 0.355 nan 8.290 nan 0.000 0.522 52 D N 0.454 120.901 120.400 0.079 0.000 2.393 52 D HA 0.367 5.009 4.640 0.002 0.000 0.232 52 D C 1.660 178.004 176.300 0.073 0.000 1.192 52 D CA -0.620 53.428 54.000 0.080 0.000 0.882 52 D CB 0.506 41.373 40.800 0.112 0.000 1.038 52 D HN 0.052 nan 8.370 nan 0.000 0.499 53 K N 1.446 121.875 120.400 0.047 0.000 2.360 53 K HA -0.098 4.223 4.320 0.002 0.000 0.201 53 K C 1.552 178.169 176.600 0.027 0.000 1.046 53 K CA 0.580 56.890 56.287 0.039 0.000 0.940 53 K CB -0.279 32.237 32.500 0.026 0.000 0.748 53 K HN 0.447 nan 8.250 nan 0.000 0.465 54 S N -0.167 115.543 115.700 0.017 0.000 2.593 54 S HA 0.096 4.567 4.470 0.002 0.000 0.217 54 S C 0.345 174.916 174.600 -0.049 0.000 0.966 54 S CA -0.147 58.045 58.200 -0.013 0.000 0.914 54 S CB 0.142 63.332 63.200 -0.017 0.000 0.776 54 S HN 0.070 nan 8.310 nan 0.000 0.523 55 K N 0.543 120.932 120.400 -0.019 0.000 2.535 55 K HA 0.224 4.545 4.320 0.002 0.000 0.250 55 K C -1.056 175.618 176.600 0.122 0.000 0.948 55 K CA -0.727 55.498 56.287 -0.102 0.000 0.796 55 K CB 1.012 33.431 32.500 -0.135 0.000 1.216 55 K HN 0.161 nan 8.250 nan 0.000 0.432 56 W N 4.343 125.666 121.300 0.039 0.000 5.538 56 W HA -0.267 4.394 4.660 0.002 0.000 0.377 56 W C -0.054 176.482 176.519 0.028 0.000 1.406 56 W CA 0.586 57.956 57.345 0.042 0.000 0.940 56 W CB -1.717 27.755 29.460 0.021 0.000 2.536 56 W HN 0.839 nan 8.180 nan 0.000 1.504 57 M N -1.852 117.856 119.600 0.179 0.000 2.762 57 M HA -0.265 4.216 4.480 0.002 0.000 0.190 57 M C 1.387 177.755 176.300 0.112 0.000 0.586 57 M CA 2.315 57.685 55.300 0.118 0.000 0.620 57 M CB -2.630 30.036 32.600 0.109 0.000 2.269 57 M HN 1.036 nan 8.290 nan 0.000 0.563 58 G N -0.178 108.707 108.800 0.142 0.000 2.143 58 G HA2 -0.315 3.646 3.960 0.002 0.000 0.249 58 G HA3 -0.315 3.646 3.960 0.002 0.000 0.249 58 G C 0.632 175.595 174.900 0.105 0.000 0.981 58 G CA 0.727 45.895 45.100 0.113 0.000 0.665 58 G HN 0.571 nan 8.290 nan 0.000 0.528 59 K N 0.637 121.119 120.400 0.136 0.000 2.437 59 K HA 0.372 4.693 4.320 0.002 0.000 0.205 59 K C 1.561 178.134 176.600 -0.045 0.000 1.026 59 K CA 0.105 56.418 56.287 0.043 0.000 1.153 59 K CB 0.655 33.169 32.500 0.023 0.000 0.863 59 K HN 0.398 nan 8.250 nan 0.000 0.502 60 G N 0.732 109.569 108.800 0.063 0.000 2.614 60 G HA2 0.148 4.109 3.960 0.002 0.000 0.239 60 G HA3 0.148 4.109 3.960 0.002 0.000 0.239 60 G C 0.557 175.353 174.900 -0.174 0.000 1.240 60 G CA -0.365 44.654 45.100 -0.134 0.000 0.842 60 G HN 0.138 nan 8.290 nan 0.000 0.584 61 V N 0.115 119.846 119.914 -0.305 0.000 2.909 61 V HA 0.312 4.433 4.120 0.002 0.000 0.362 61 V C 1.580 177.601 176.094 -0.123 0.000 1.356 61 V CA -0.216 61.974 62.300 -0.183 0.000 1.195 61 V CB -0.497 31.184 31.823 -0.237 0.000 1.256 61 V HN 0.623 nan 8.190 nan 0.000 0.567 62 L N -0.478 120.714 121.223 -0.052 0.000 2.046 62 L HA -0.100 4.241 4.340 0.002 0.000 0.208 62 L C 2.654 179.483 176.870 -0.069 0.000 1.077 62 L CA 2.229 57.043 54.840 -0.043 0.000 0.747 62 L CB -0.732 41.340 42.059 0.021 0.000 0.896 62 L HN 0.464 nan 8.230 nan 0.000 0.432 63 H N -0.360 118.686 119.070 -0.041 0.000 2.353 63 H HA -0.089 4.468 4.556 0.002 0.000 0.300 63 H C 2.298 177.593 175.328 -0.056 0.000 1.090 63 H CA 1.472 57.498 56.048 -0.036 0.000 1.327 63 H CB -0.180 29.566 29.762 -0.026 0.000 1.383 63 H HN 0.332 nan 8.280 nan 0.000 0.508 64 A N 0.245 123.094 122.820 0.047 0.000 1.877 64 A HA -0.157 4.164 4.320 0.002 0.000 0.216 64 A C 2.595 180.140 177.584 -0.065 0.000 1.186 64 A CA 1.807 53.831 52.037 -0.021 0.000 0.620 64 A CB -0.921 18.046 19.000 -0.055 0.000 0.822 64 A HN 0.255 nan 8.150 nan 0.000 0.443 65 V N 0.221 120.076 119.914 -0.098 0.000 2.343 65 V HA -0.272 3.849 4.120 0.002 0.000 0.247 65 V C 2.552 178.569 176.094 -0.128 0.000 1.051 65 V CA 2.414 64.629 62.300 -0.142 0.000 1.036 65 V CB -0.630 31.091 31.823 -0.171 0.000 0.654 65 V HN 0.698 nan 8.190 nan 0.000 0.451 66 K N 0.302 120.641 120.400 -0.102 0.000 2.097 66 K HA -0.201 4.120 4.320 0.002 0.000 0.206 66 K C 1.912 178.478 176.600 -0.056 0.000 1.049 66 K CA 1.972 58.207 56.287 -0.087 0.000 0.933 66 K CB -0.265 32.169 32.500 -0.112 0.000 0.717 66 K HN 0.595 nan 8.250 nan 0.000 0.442 67 N N -0.254 118.422 118.700 -0.040 0.000 2.149 67 N HA -0.158 4.583 4.740 0.002 0.000 0.188 67 N C 1.632 177.126 175.510 -0.026 0.000 1.019 67 N CA 1.153 54.190 53.050 -0.021 0.000 0.857 67 N CB 0.110 38.591 38.487 -0.011 0.000 0.997 67 N HN -0.021 nan 8.380 nan 0.000 0.426 68 V N 1.448 121.330 119.914 -0.053 0.000 2.323 68 V HA -0.158 3.963 4.120 0.002 0.000 0.244 68 V C 1.770 177.837 176.094 -0.044 0.000 1.041 68 V CA 1.401 63.667 62.300 -0.057 0.000 1.025 68 V CB -0.450 31.311 31.823 -0.105 0.000 0.656 68 V HN 0.375 nan 8.190 nan 0.000 0.451 69 N N 0.455 119.113 118.700 -0.071 0.000 2.216 69 N HA -0.120 4.622 4.740 0.002 0.000 0.183 69 N C 1.313 176.830 175.510 0.012 0.000 1.017 69 N CA 1.534 54.563 53.050 -0.035 0.000 0.861 69 N CB -0.194 38.252 38.487 -0.069 0.000 0.986 69 N HN 0.495 nan 8.380 nan 0.000 0.428 70 D N -0.775 119.626 120.400 0.002 0.000 2.366 70 D HA 0.094 4.735 4.640 0.002 0.000 0.205 70 D C 1.755 178.072 176.300 0.028 0.000 1.022 70 D CA 0.224 54.235 54.000 0.017 0.000 0.868 70 D CB 0.597 41.399 40.800 0.003 0.000 0.953 70 D HN 0.028 nan 8.370 nan 0.000 0.514 71 V N 0.030 119.961 119.914 0.027 0.000 3.001 71 V HA 0.118 4.239 4.120 0.002 0.000 0.228 71 V C 2.250 178.387 176.094 0.071 0.000 1.204 71 V CA 0.027 62.348 62.300 0.036 0.000 1.247 71 V CB -0.024 31.807 31.823 0.013 0.000 1.093 71 V HN -0.004 nan 8.190 nan 0.000 0.504 72 I N 1.209 121.822 120.570 0.071 0.000 2.113 72 I HA -0.201 3.971 4.170 0.002 0.000 0.238 72 I C 2.822 179.072 176.117 0.222 0.000 1.070 72 I CA 1.670 63.058 61.300 0.146 0.000 1.332 72 I CB -0.658 37.401 38.000 0.099 0.000 1.044 72 I HN 0.322 nan 8.210 nan 0.000 0.402 73 A N 1.911 124.807 122.820 0.128 0.000 1.881 73 A HA -0.203 4.118 4.320 0.002 0.000 0.219 73 A C 0.320 178.009 177.584 0.176 0.000 1.215 73 A CA 2.616 54.729 52.037 0.127 0.000 0.648 73 A CB -2.294 16.754 19.000 0.080 0.000 0.832 73 A HN 0.330 nan 8.150 nan 0.000 0.455 74 P HA -0.172 nan 4.420 nan 0.000 0.215 74 P C 1.641 179.043 177.300 0.170 0.000 1.157 74 P CA 2.201 65.380 63.100 0.131 0.000 0.868 74 P CB -0.278 31.480 31.700 0.096 0.000 0.788 75 A N -0.711 122.245 122.820 0.227 0.000 1.902 75 A HA -0.183 4.138 4.320 0.002 0.000 0.217 75 A C 2.209 180.014 177.584 0.369 0.000 1.181 75 A CA 1.398 53.628 52.037 0.321 0.000 0.623 75 A CB -1.837 17.389 19.000 0.376 0.000 0.818 75 A HN 0.113 nan 8.150 nan 0.000 0.443 76 F N 0.536 120.640 119.950 0.258 0.000 2.113 76 F HA -0.135 4.391 4.527 -0.002 0.000 0.297 76 F C 2.352 178.080 175.800 -0.120 0.000 1.103 76 F CA 1.849 59.839 58.000 -0.016 0.000 1.248 76 F CB -0.282 38.800 39.000 0.137 0.000 0.999 76 F HN 0.031 nan 8.300 nan 0.000 0.475 77 V N 0.498 120.583 119.914 0.285 0.000 2.343 77 V HA -0.323 3.798 4.120 0.002 0.000 0.247 77 V C 2.434 178.554 176.094 0.043 0.000 1.051 77 V CA 2.276 64.674 62.300 0.165 0.000 1.036 77 V CB -0.759 31.143 31.823 0.132 0.000 0.654 77 V HN 0.292 nan 8.190 nan 0.000 0.451 78 K N 0.313 120.732 120.400 0.032 0.000 2.211 78 K HA -0.088 4.233 4.320 0.002 0.000 0.203 78 K C 2.050 178.605 176.600 -0.074 0.000 1.050 78 K CA 1.237 57.522 56.287 -0.003 0.000 0.945 78 K CB -0.222 32.295 32.500 0.028 0.000 0.732 78 K HN 0.445 nan 8.250 nan 0.000 0.451 79 A N 1.450 124.160 122.820 -0.183 0.000 2.121 79 A HA -0.142 4.180 4.320 0.002 0.000 0.218 79 A C 0.660 178.065 177.584 -0.299 0.000 1.154 79 A CA 0.995 52.836 52.037 -0.327 0.000 0.679 79 A CB -0.599 17.940 19.000 -0.767 0.000 0.795 79 A HN 0.691 nan 8.150 nan 0.000 0.458 80 N N -0.868 117.695 118.700 -0.227 0.000 2.667 80 N HA -0.159 4.582 4.740 0.002 0.000 0.263 80 N C -0.521 174.862 175.510 -0.212 0.000 1.038 80 N CA 0.644 53.602 53.050 -0.153 0.000 0.749 80 N CB -1.834 36.597 38.487 -0.092 0.000 0.892 80 N HN 0.534 nan 8.380 nan 0.000 0.546 81 I N -0.219 120.147 120.570 -0.339 0.000 2.662 81 I HA 0.088 4.259 4.170 0.002 0.000 0.291 81 I C 0.842 176.872 176.117 -0.146 0.000 1.046 81 I CA -0.502 60.587 61.300 -0.350 0.000 1.361 81 I CB 0.547 38.128 38.000 -0.699 0.000 1.429 81 I HN 0.270 nan 8.210 nan 0.000 0.558 82 D N 4.111 124.448 120.400 -0.104 0.000 2.380 82 D HA 0.117 4.758 4.640 0.002 0.000 0.230 82 D C 0.993 177.290 176.300 -0.005 0.000 1.154 82 D CA -0.477 53.498 54.000 -0.042 0.000 0.859 82 D CB 1.264 42.042 40.800 -0.037 0.000 1.045 82 D HN 0.362 nan 8.370 nan 0.000 0.495 83 V N 2.658 122.585 119.914 0.022 0.000 2.568 83 V HA -0.229 3.892 4.120 0.002 0.000 0.253 83 V C 1.814 177.929 176.094 0.035 0.000 1.072 83 V CA 1.258 63.588 62.300 0.050 0.000 1.084 83 V CB -0.719 31.109 31.823 0.008 0.000 0.676 83 V HN 0.403 nan 8.190 nan 0.000 0.469 84 K N 0.532 120.934 120.400 0.002 0.000 2.211 84 K HA -0.062 4.259 4.320 0.002 0.000 0.203 84 K C 1.042 177.708 176.600 0.110 0.000 1.050 84 K CA 1.095 57.404 56.287 0.037 0.000 0.945 84 K CB -0.221 32.278 32.500 -0.003 0.000 0.732 84 K HN 0.482 nan 8.250 nan 0.000 0.451 85 D N 1.473 121.910 120.400 0.061 0.000 2.517 85 D HA -0.023 4.618 4.640 0.002 0.000 0.220 85 D C 0.889 177.229 176.300 0.066 0.000 1.158 85 D CA 0.075 54.106 54.000 0.052 0.000 0.992 85 D CB 0.936 41.746 40.800 0.017 0.000 1.058 85 D HN -0.045 nan 8.370 nan 0.000 0.516 86 Q N 2.922 122.777 119.800 0.092 0.000 2.135 86 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 86 Q C 1.482 177.526 176.000 0.073 0.000 0.981 86 Q CA 1.645 57.506 55.803 0.096 0.000 0.856 86 Q CB 0.191 28.982 28.738 0.088 0.000 0.902 86 Q HN 0.358 nan 8.270 nan 0.000 0.425 87 K N -0.792 119.638 120.400 0.050 0.000 2.057 87 K HA -0.071 4.250 4.320 0.002 0.000 0.207 87 K C 2.016 178.643 176.600 0.045 0.000 1.049 87 K CA 1.063 57.374 56.287 0.040 0.000 0.931 87 K CB -0.222 32.292 32.500 0.024 0.000 0.714 87 K HN 0.279 nan 8.250 nan 0.000 0.440 88 A N 1.068 123.909 122.820 0.036 0.000 1.898 88 A HA -0.105 4.216 4.320 0.002 0.000 0.216 88 A C 2.368 179.980 177.584 0.048 0.000 1.181 88 A CA 1.246 53.297 52.037 0.023 0.000 0.620 88 A CB -0.588 18.402 19.000 -0.016 0.000 0.819 88 A HN 0.055 nan 8.150 nan 0.000 0.442 89 V N 0.746 120.701 119.914 0.069 0.000 2.295 89 V HA -0.251 3.870 4.120 0.002 0.000 0.246 89 V C 2.126 178.356 176.094 0.226 0.000 1.049 89 V CA 2.360 64.750 62.300 0.150 0.000 1.024 89 V CB -0.742 31.215 31.823 0.223 0.000 0.648 89 V HN 0.514 nan 8.190 nan 0.000 0.447 90 D N -0.373 120.118 120.400 0.152 0.000 2.183 90 D HA -0.122 4.519 4.640 0.002 0.000 0.203 90 D C 1.892 178.249 176.300 0.096 0.000 0.969 90 D CA 1.039 55.112 54.000 0.121 0.000 0.842 90 D CB -0.287 40.557 40.800 0.074 0.000 0.957 90 D HN 0.417 nan 8.370 nan 0.000 0.484 91 D N 0.132 120.584 120.400 0.088 0.000 2.144 91 D HA -0.139 4.502 4.640 0.002 0.000 0.199 91 D C 1.825 178.171 176.300 0.077 0.000 0.984 91 D CA 0.374 54.410 54.000 0.061 0.000 0.834 91 D CB -0.381 40.450 40.800 0.051 0.000 0.955 91 D HN 0.187 nan 8.370 nan 0.000 0.465 92 F N 1.423 121.358 119.950 -0.024 0.000 2.102 92 F HA -0.126 4.405 4.527 0.006 0.000 0.298 92 F C 2.122 177.927 175.800 0.008 0.000 1.105 92 F CA 1.122 59.097 58.000 -0.041 0.000 1.239 92 F CB -0.339 38.584 39.000 -0.127 0.000 0.991 92 F HN -0.127 nan 8.300 nan 0.000 0.474 93 L N -0.158 121.086 121.223 0.035 0.000 2.027 93 L HA -0.218 4.123 4.340 0.002 0.000 0.206 93 L C 2.527 179.337 176.870 -0.100 0.000 1.074 93 L CA 1.373 56.190 54.840 -0.038 0.000 0.745 93 L CB -0.693 41.440 42.059 0.123 0.000 0.898 93 L HN 0.163 nan 8.230 nan 0.000 0.433 94 I N -0.949 119.591 120.570 -0.050 0.000 2.226 94 I HA -0.317 3.854 4.170 0.002 0.000 0.245 94 I C 2.837 178.902 176.117 -0.086 0.000 1.100 94 I CA 1.423 62.692 61.300 -0.052 0.000 1.374 94 I CB -0.242 37.744 38.000 -0.024 0.000 1.057 94 I HN 0.231 nan 8.210 nan 0.000 0.413 95 S N 0.811 116.442 115.700 -0.116 0.000 2.368 95 S HA -0.162 4.309 4.470 0.002 0.000 0.224 95 S C 2.017 176.510 174.600 -0.179 0.000 1.029 95 S CA 1.052 59.175 58.200 -0.128 0.000 0.988 95 S CB -0.278 62.852 63.200 -0.117 0.000 0.838 95 S HN 0.290 nan 8.310 nan 0.000 0.462 96 L N 2.073 123.114 121.223 -0.303 0.000 2.042 96 L HA -0.095 4.246 4.340 0.002 0.000 0.210 96 L C 2.026 178.800 176.870 -0.160 0.000 1.076 96 L CA 2.638 57.298 54.840 -0.300 0.000 0.749 96 L CB -1.044 40.742 42.059 -0.455 0.000 0.893 96 L HN 0.458 nan 8.230 nan 0.000 0.432 97 D N -0.995 119.328 120.400 -0.128 0.000 2.084 97 D HA -0.060 4.581 4.640 0.002 0.000 0.196 97 D C 1.620 177.881 176.300 -0.064 0.000 0.985 97 D CA 1.589 55.542 54.000 -0.078 0.000 0.826 97 D CB -0.199 40.565 40.800 -0.061 0.000 0.978 97 D HN 0.470 nan 8.370 nan 0.000 0.456 98 G N -0.179 108.581 108.800 -0.066 0.000 2.153 98 G HA2 -0.251 3.710 3.960 0.002 0.000 0.252 98 G HA3 -0.251 3.710 3.960 0.002 0.000 0.252 98 G C 0.362 175.239 174.900 -0.037 0.000 0.994 98 G CA 1.081 46.150 45.100 -0.051 0.000 0.698 98 G HN 0.803 nan 8.290 nan 0.000 0.521 99 T N -4.165 110.369 114.554 -0.034 0.000 2.907 99 T HA 0.819 5.170 4.350 0.002 0.000 0.292 99 T C 1.265 175.952 174.700 -0.023 0.000 1.043 99 T CA 0.215 62.300 62.100 -0.026 0.000 1.003 99 T CB 1.949 70.803 68.868 -0.023 0.000 1.084 99 T HN 1.300 nan 8.240 nan 0.000 0.483 100 A N 1.717 124.526 122.820 -0.018 0.000 2.015 100 A HA -0.005 4.316 4.320 0.002 0.000 0.219 100 A C 1.834 179.411 177.584 -0.011 0.000 1.163 100 A CA 1.344 53.372 52.037 -0.015 0.000 0.646 100 A CB -0.696 18.297 19.000 -0.012 0.000 0.806 100 A HN 0.936 nan 8.150 nan 0.000 0.448 101 N N -1.405 117.290 118.700 -0.009 0.000 2.234 101 N HA 0.044 4.785 4.740 0.002 0.000 0.227 101 N C -0.289 175.212 175.510 -0.014 0.000 1.151 101 N CA 0.294 53.340 53.050 -0.006 0.000 0.865 101 N CB -0.116 38.372 38.487 0.002 0.000 1.066 101 N HN 0.385 nan 8.380 nan 0.000 0.515 102 K N 0.193 120.581 120.400 -0.019 0.000 3.071 102 K HA -0.162 4.159 4.320 0.002 0.000 0.265 102 K C 0.457 177.042 176.600 -0.025 0.000 1.060 102 K CA 0.803 57.076 56.287 -0.024 0.000 0.767 102 K CB -1.927 30.559 32.500 -0.024 0.000 1.241 102 K HN 0.549 nan 8.250 nan 0.000 0.486 103 S N -0.846 114.840 115.700 -0.023 0.000 2.528 103 S HA -0.046 4.425 4.470 0.002 0.000 0.219 103 S C 1.631 176.217 174.600 -0.024 0.000 0.985 103 S CA 0.662 58.848 58.200 -0.023 0.000 0.914 103 S CB 0.314 63.501 63.200 -0.020 0.000 0.776 103 S HN 0.360 nan 8.310 nan 0.000 0.526 104 K N 2.039 122.425 120.400 -0.024 0.000 2.005 104 K HA 0.254 4.575 4.320 0.002 0.000 0.206 104 K C 1.776 178.366 176.600 -0.017 0.000 1.044 104 K CA 1.371 57.645 56.287 -0.021 0.000 0.942 104 K CB -0.605 31.880 32.500 -0.026 0.000 0.727 104 K HN 0.427 nan 8.250 nan 0.000 0.439 105 L N -0.883 120.327 121.223 -0.023 0.000 2.354 105 L HA 0.307 4.648 4.340 0.002 0.000 0.212 105 L C 0.403 177.260 176.870 -0.021 0.000 1.091 105 L CA 0.077 54.905 54.840 -0.020 0.000 0.828 105 L CB -0.000 42.042 42.059 -0.028 0.000 0.973 105 L HN 0.490 nan 8.230 nan 0.000 0.461 106 G N -0.570 108.214 108.800 -0.026 0.000 2.907 106 G HA2 -0.044 3.917 3.960 0.002 0.000 0.686 106 G HA3 -0.044 3.917 3.960 0.002 0.000 0.686 106 G C 0.456 175.335 174.900 -0.035 0.000 1.115 106 G CA -0.353 44.729 45.100 -0.031 0.000 0.760 106 G HN 0.135 nan 8.290 nan 0.000 0.620 107 A N 1.835 124.633 122.820 -0.036 0.000 1.972 107 A HA -0.047 4.274 4.320 0.002 0.000 0.219 107 A C 2.212 179.768 177.584 -0.046 0.000 1.169 107 A CA 2.138 54.153 52.037 -0.037 0.000 0.635 107 A CB -0.373 18.608 19.000 -0.033 0.000 0.810 107 A HN 1.657 nan 8.150 nan 0.000 0.446 108 N N 0.334 119.002 118.700 -0.053 0.000 2.521 108 N HA 0.136 4.877 4.740 0.002 0.000 0.188 108 N C 1.122 176.589 175.510 -0.072 0.000 1.146 108 N CA 1.217 54.227 53.050 -0.066 0.000 0.893 108 N CB -0.279 38.163 38.487 -0.075 0.000 0.975 108 N HN 0.390 nan 8.380 nan 0.000 0.451 109 A N 0.730 123.514 122.820 -0.060 0.000 1.942 109 A HA 0.315 4.636 4.320 0.002 0.000 0.209 109 A C 2.209 179.761 177.584 -0.053 0.000 1.214 109 A CA -0.009 51.992 52.037 -0.061 0.000 0.686 109 A CB -0.183 18.789 19.000 -0.047 0.000 0.871 109 A HN 0.160 nan 8.150 nan 0.000 0.460 110 I N -0.436 120.110 120.570 -0.041 0.000 2.233 110 I HA -0.177 3.994 4.170 0.002 0.000 0.243 110 I C 2.397 178.492 176.117 -0.038 0.000 1.093 110 I CA 0.982 62.266 61.300 -0.026 0.000 1.380 110 I CB -0.208 37.780 38.000 -0.019 0.000 1.067 110 I HN 0.358 nan 8.210 nan 0.000 0.413 111 L N 1.372 122.562 121.223 -0.056 0.000 2.013 111 L HA -0.158 4.183 4.340 0.002 0.000 0.212 111 L C 2.365 179.169 176.870 -0.110 0.000 1.073 111 L CA 2.329 57.120 54.840 -0.081 0.000 0.753 111 L CB -1.240 40.767 42.059 -0.087 0.000 0.890 111 L HN 0.227 nan 8.230 nan 0.000 0.432 112 G N -1.308 107.432 108.800 -0.101 0.000 2.440 112 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 112 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 112 G C 1.497 176.333 174.900 -0.107 0.000 1.154 112 G CA 1.193 46.228 45.100 -0.107 0.000 0.767 112 G HN 0.372 nan 8.290 nan 0.000 0.552 113 V N 0.592 120.445 119.914 -0.102 0.000 2.379 113 V HA -0.143 3.978 4.120 0.002 0.000 0.245 113 V C 2.966 179.006 176.094 -0.090 0.000 1.044 113 V CA 2.054 64.272 62.300 -0.137 0.000 1.036 113 V CB -0.361 31.370 31.823 -0.153 0.000 0.664 113 V HN 0.481 nan 8.190 nan 0.000 0.453 114 S N -0.099 115.575 115.700 -0.044 0.000 2.359 114 S HA -0.153 4.318 4.470 0.002 0.000 0.224 114 S C 1.942 176.502 174.600 -0.066 0.000 1.035 114 S CA 1.754 59.947 58.200 -0.012 0.000 1.018 114 S CB -0.300 62.889 63.200 -0.019 0.000 0.876 114 S HN 0.513 nan 8.310 nan 0.000 0.448 115 L N 0.890 122.008 121.223 -0.175 0.000 2.072 115 L HA 0.007 4.348 4.340 0.002 0.000 0.205 115 L C 3.000 179.807 176.870 -0.105 0.000 1.079 115 L CA 1.147 55.803 54.840 -0.307 0.000 0.752 115 L CB -0.823 40.900 42.059 -0.560 0.000 0.906 115 L HN 0.408 nan 8.230 nan 0.000 0.436 116 A N 0.310 123.090 122.820 -0.066 0.000 1.933 116 A HA -0.159 4.162 4.320 0.002 0.000 0.218 116 A C 2.556 180.135 177.584 -0.008 0.000 1.175 116 A CA 1.676 53.718 52.037 0.009 0.000 0.628 116 A CB -0.607 18.394 19.000 0.002 0.000 0.814 116 A HN 0.399 nan 8.150 nan 0.000 0.444 117 A N 0.462 123.266 122.820 -0.025 0.000 1.908 117 A HA -0.136 4.185 4.320 0.002 0.000 0.218 117 A C 2.532 180.112 177.584 -0.007 0.000 1.181 117 A CA 2.468 54.502 52.037 -0.004 0.000 0.627 117 A CB -1.045 18.009 19.000 0.090 0.000 0.818 117 A HN 1.066 nan 8.150 nan 0.000 0.445 118 S N -0.122 115.625 115.700 0.077 0.000 2.399 118 S HA -0.180 4.291 4.470 0.002 0.000 0.231 118 S C 1.982 176.633 174.600 0.086 0.000 1.022 118 S CA 1.200 59.517 58.200 0.195 0.000 0.983 118 S CB -0.461 62.940 63.200 0.335 0.000 0.803 118 S HN 0.636 nan 8.310 nan 0.000 0.480 119 R N 1.332 121.845 120.500 0.021 0.000 2.073 119 R HA 0.176 4.517 4.340 0.002 0.000 0.229 119 R C 2.787 178.723 176.300 -0.607 0.000 1.120 119 R CA 1.137 57.191 56.100 -0.077 0.000 0.967 119 R CB -0.757 29.622 30.300 0.131 0.000 0.862 119 R HN 0.567 nan 8.270 nan 0.000 0.436 120 A N 1.465 123.748 122.820 -0.894 0.000 1.933 120 A HA -0.070 4.251 4.320 0.002 0.000 0.218 120 A C 2.364 179.502 177.584 -0.743 0.000 1.175 120 A CA 1.587 52.738 52.037 -1.478 0.000 0.628 120 A CB -0.471 18.091 19.000 -0.731 0.000 0.814 120 A HN 0.377 nan 8.150 nan 0.000 0.444 121 A N -0.101 122.431 122.820 -0.480 0.000 1.898 121 A HA 0.205 4.526 4.320 0.002 0.000 0.216 121 A C 2.492 179.715 177.584 -0.601 0.000 1.181 121 A CA 1.890 53.646 52.037 -0.468 0.000 0.620 121 A CB -0.972 17.760 19.000 -0.448 0.000 0.819 121 A HN 1.016 nan 8.150 nan 0.000 0.442 122 A N -0.056 122.411 122.820 -0.589 0.000 1.902 122 A HA 0.137 4.458 4.320 0.002 0.000 0.217 122 A C 2.486 179.923 177.584 -0.244 0.000 1.181 122 A CA 2.119 53.925 52.037 -0.386 0.000 0.623 122 A CB -0.963 17.934 19.000 -0.171 0.000 0.818 122 A HN 1.033 nan 8.150 nan 0.000 0.443 123 A N -0.553 122.117 122.820 -0.250 0.000 1.898 123 A HA -0.168 4.153 4.320 0.002 0.000 0.216 123 A C 2.036 179.568 177.584 -0.087 0.000 1.181 123 A CA 1.711 53.691 52.037 -0.095 0.000 0.620 123 A CB -0.516 18.508 19.000 0.040 0.000 0.819 123 A HN 0.653 nan 8.150 nan 0.000 0.442 124 E N -0.010 120.097 120.200 -0.156 0.000 2.110 124 E HA -0.188 4.163 4.350 0.002 0.000 0.193 124 E C 1.624 178.170 176.600 -0.089 0.000 0.988 124 E CA 1.292 57.632 56.400 -0.100 0.000 0.804 124 E CB -0.061 29.567 29.700 -0.120 0.000 0.745 124 E HN 0.623 nan 8.360 nan 0.000 0.458 125 K N 0.146 120.468 120.400 -0.131 0.000 2.418 125 K HA -0.021 4.300 4.320 0.002 0.000 0.195 125 K C 0.432 176.994 176.600 -0.063 0.000 1.035 125 K CA 0.430 56.662 56.287 -0.093 0.000 1.003 125 K CB 0.075 32.506 32.500 -0.114 0.000 0.793 125 K HN 0.045 nan 8.250 nan 0.000 0.494 126 N N 0.369 119.031 118.700 -0.064 0.000 2.756 126 N HA -0.148 4.593 4.740 0.002 0.000 0.248 126 N C -1.354 174.127 175.510 -0.049 0.000 1.062 126 N CA 0.791 53.817 53.050 -0.040 0.000 0.696 126 N CB -1.129 37.345 38.487 -0.021 0.000 0.946 126 N HN 0.120 nan 8.380 nan 0.000 0.548 127 V N -2.971 116.897 119.914 -0.077 0.000 3.049 127 V HA 0.861 4.982 4.120 0.002 0.000 0.309 127 V C -2.330 173.665 176.094 -0.164 0.000 1.148 127 V CA -1.777 60.459 62.300 -0.106 0.000 0.990 127 V CB 2.243 34.016 31.823 -0.083 0.000 1.039 127 V HN 0.045 nan 8.190 nan 0.000 0.430 128 P HA 0.125 nan 4.420 nan 0.000 0.269 128 P C 0.759 177.827 177.300 -0.385 0.000 1.215 128 P CA -0.197 62.674 63.100 -0.382 0.000 0.780 128 P CB 1.253 32.540 31.700 -0.689 0.000 0.898 129 L N 3.565 124.664 121.223 -0.206 0.000 2.013 129 L HA -0.253 4.088 4.340 0.002 0.000 0.212 129 L C 2.649 179.456 176.870 -0.105 0.000 1.073 129 L CA 2.076 56.867 54.840 -0.082 0.000 0.753 129 L CB -2.031 40.018 42.059 -0.017 0.000 0.890 129 L HN 0.487 nan 8.230 nan 0.000 0.432 130 Y N -0.630 119.623 120.300 -0.077 0.000 2.256 130 Y HA -0.221 4.331 4.550 0.004 0.000 0.288 130 Y C 2.498 178.399 175.900 0.001 0.000 1.155 130 Y CA 1.764 59.807 58.100 -0.095 0.000 1.203 130 Y CB -1.164 37.198 38.460 -0.164 0.000 0.980 130 Y HN 0.260 nan 8.280 nan 0.000 0.530 131 K N -0.360 119.838 120.400 -0.337 0.000 2.062 131 K HA -0.223 4.098 4.320 0.002 0.000 0.205 131 K C 2.187 178.826 176.600 0.064 0.000 1.051 131 K CA 1.385 57.662 56.287 -0.016 0.000 0.941 131 K CB -0.460 31.939 32.500 -0.169 0.000 0.719 131 K HN 0.498 nan 8.250 nan 0.000 0.440 132 H N 0.670 119.690 119.070 -0.083 0.000 2.387 132 H HA -0.033 4.525 4.556 0.004 0.000 0.299 132 H C 1.634 176.970 175.328 0.013 0.000 1.090 132 H CA 1.822 57.849 56.048 -0.034 0.000 1.332 132 H CB -0.139 29.591 29.762 -0.053 0.000 1.386 132 H HN 0.171 nan 8.280 nan 0.000 0.516 133 L N -0.480 120.683 121.223 -0.101 0.000 2.141 133 L HA -0.067 4.274 4.340 0.002 0.000 0.209 133 L C 2.751 179.592 176.870 -0.047 0.000 1.094 133 L CA 0.843 55.610 54.840 -0.121 0.000 0.763 133 L CB -0.610 41.414 42.059 -0.058 0.000 0.908 133 L HN 0.411 nan 8.230 nan 0.000 0.437 134 A N -0.036 122.808 122.820 0.040 0.000 1.930 134 A HA -0.188 4.133 4.320 0.002 0.000 0.217 134 A C 1.899 179.486 177.584 0.004 0.000 1.175 134 A CA 1.666 53.744 52.037 0.068 0.000 0.627 134 A CB -0.354 18.752 19.000 0.178 0.000 0.815 134 A HN 0.323 nan 8.150 nan 0.000 0.443 135 D N 0.328 120.719 120.400 -0.014 0.000 2.097 135 D HA -0.110 4.531 4.640 0.002 0.000 0.197 135 D C 1.941 178.204 176.300 -0.061 0.000 0.984 135 D CA 0.995 54.981 54.000 -0.023 0.000 0.826 135 D CB -0.430 40.381 40.800 0.019 0.000 0.973 135 D HN 0.429 nan 8.370 nan 0.000 0.460 136 L N 0.969 122.101 121.223 -0.152 0.000 2.127 136 L HA -0.142 4.199 4.340 0.002 0.000 0.211 136 L C 2.164 179.005 176.870 -0.049 0.000 1.089 136 L CA 1.361 56.122 54.840 -0.131 0.000 0.757 136 L CB -0.367 41.559 42.059 -0.221 0.000 0.899 136 L HN 0.080 nan 8.230 nan 0.000 0.434 137 S N -1.856 113.826 115.700 -0.029 0.000 2.556 137 S HA 0.071 4.542 4.470 0.002 0.000 0.216 137 S C 0.670 175.276 174.600 0.010 0.000 0.970 137 S CA -0.457 57.751 58.200 0.012 0.000 0.912 137 S CB 0.030 63.258 63.200 0.047 0.000 0.790 137 S HN 0.311 nan 8.310 nan 0.000 0.504 138 K N 1.250 121.645 120.400 -0.009 0.000 3.148 138 K HA -0.118 4.203 4.320 0.002 0.000 0.267 138 K C -0.809 175.774 176.600 -0.028 0.000 0.996 138 K CA 0.517 56.794 56.287 -0.017 0.000 0.737 138 K CB -2.310 30.183 32.500 -0.012 0.000 1.308 138 K HN 0.434 nan 8.250 nan 0.000 0.470 139 S N 0.718 116.398 115.700 -0.033 0.000 2.578 139 S HA 0.237 4.708 4.470 0.002 0.000 0.283 139 S C 0.166 174.702 174.600 -0.106 0.000 1.195 139 S CA -0.988 57.174 58.200 -0.063 0.000 1.050 139 S CB 1.778 64.955 63.200 -0.037 0.000 1.012 139 S HN 0.289 nan 8.310 nan 0.000 0.511 140 K N 1.271 121.588 120.400 -0.139 0.000 2.451 140 K HA 0.079 4.400 4.320 0.002 0.000 0.280 140 K C 0.658 177.082 176.600 -0.293 0.000 1.020 140 K CA 0.297 56.479 56.287 -0.174 0.000 1.008 140 K CB 0.239 32.648 32.500 -0.152 0.000 0.917 140 K HN 0.775 nan 8.250 nan 0.000 0.478 141 T N -0.826 113.497 114.554 -0.384 0.000 3.200 141 T HA 0.099 4.451 4.350 0.002 0.000 0.284 141 T C -0.304 174.058 174.700 -0.564 0.000 1.009 141 T CA -0.391 61.214 62.100 -0.824 0.000 0.907 141 T CB -0.053 68.349 68.868 -0.777 0.000 1.120 141 T HN 0.363 nan 8.240 nan 0.000 0.534 142 S N 1.870 117.399 115.700 -0.284 0.000 2.259 142 S HA 0.602 5.073 4.470 0.002 0.000 0.181 142 S C -2.766 171.779 174.600 -0.093 0.000 1.589 142 S CA -0.980 57.136 58.200 -0.141 0.000 1.234 142 S CB 1.248 64.394 63.200 -0.090 0.000 1.119 142 S HN 0.335 nan 8.310 nan 0.000 0.458 143 P HA 0.500 nan 4.420 nan 0.000 0.289 143 P C -0.866 176.382 177.300 -0.086 0.000 1.300 143 P CA -0.739 62.335 63.100 -0.043 0.000 0.828 143 P CB 0.824 32.546 31.700 0.036 0.000 1.235 144 Y N -1.146 119.153 120.300 -0.001 0.000 2.299 144 Y HA 0.288 4.839 4.550 0.001 0.000 0.335 144 Y C 0.718 176.604 175.900 -0.023 0.000 1.287 144 Y CA 0.141 58.230 58.100 -0.017 0.000 1.424 144 Y CB 0.698 39.136 38.460 -0.037 0.000 1.326 144 Y HN -0.071 nan 8.280 nan 0.000 0.567 145 V N 4.133 124.131 119.914 0.140 0.000 2.444 145 V HA 0.216 4.337 4.120 0.002 0.000 0.294 145 V C -0.595 175.535 176.094 0.060 0.000 1.022 145 V CA -0.973 61.371 62.300 0.073 0.000 0.850 145 V CB 1.316 33.150 31.823 0.019 0.000 0.992 145 V HN 0.457 nan 8.190 nan 0.000 0.426 146 L N 7.750 129.024 121.223 0.086 0.000 2.371 146 L HA 0.494 4.835 4.340 0.002 0.000 0.272 146 L C -1.970 174.974 176.870 0.124 0.000 1.124 146 L CA -1.504 53.389 54.840 0.089 0.000 0.816 146 L CB 1.524 43.720 42.059 0.228 0.000 1.129 146 L HN 0.421 nan 8.230 nan 0.000 0.448 147 P HA 0.173 nan 4.420 nan 0.000 0.281 147 P C -0.631 176.862 177.300 0.321 0.000 1.249 147 P CA -0.476 62.713 63.100 0.149 0.000 0.810 147 P CB 1.621 33.391 31.700 0.117 0.000 1.008 148 V N 4.488 124.516 119.914 0.190 0.000 2.488 148 V HA 0.198 4.319 4.120 0.002 0.000 0.277 148 V C -1.707 174.548 176.094 0.269 0.000 1.046 148 V CA -1.496 60.929 62.300 0.208 0.000 0.986 148 V CB 0.727 32.540 31.823 -0.017 0.000 0.989 148 V HN 0.589 nan 8.190 nan 0.000 0.475 149 P HA 0.302 nan 4.420 nan 0.000 0.293 149 P C -1.077 176.223 177.300 0.001 0.000 1.300 149 P CA -0.372 62.839 63.100 0.185 0.000 0.792 149 P CB 0.649 32.445 31.700 0.160 0.000 0.925 150 F N 3.569 123.486 119.950 -0.054 0.000 2.350 150 F HA 0.306 4.834 4.527 0.002 0.000 0.365 150 F C 0.656 176.406 175.800 -0.083 0.000 1.122 150 F CA -0.405 57.542 58.000 -0.089 0.000 1.139 150 F CB 0.587 39.526 39.000 -0.103 0.000 1.220 150 F HN 0.053 nan 8.300 nan 0.000 0.499 151 L N 3.773 124.994 121.223 -0.005 0.000 2.260 151 L HA 0.276 4.617 4.340 0.002 0.000 0.289 151 L C 0.685 177.568 176.870 0.022 0.000 1.057 151 L CA -0.279 54.547 54.840 -0.023 0.000 0.811 151 L CB 0.598 42.607 42.059 -0.084 0.000 1.184 151 L HN 0.548 nan 8.230 nan 0.000 0.429 152 N N 2.923 121.649 118.700 0.044 0.000 2.671 152 N HA 0.053 4.794 4.740 0.002 0.000 0.274 152 N C 1.079 176.650 175.510 0.101 0.000 1.188 152 N CA -0.406 52.695 53.050 0.085 0.000 1.065 152 N CB 0.738 39.288 38.487 0.104 0.000 1.415 152 N HN 0.645 nan 8.380 nan 0.000 0.511 153 V N 1.609 121.601 119.914 0.130 0.000 3.129 153 V HA 0.195 4.316 4.120 0.002 0.000 0.259 153 V C 0.593 176.802 176.094 0.191 0.000 1.116 153 V CA 0.578 63.008 62.300 0.218 0.000 1.127 153 V CB -0.390 31.585 31.823 0.253 0.000 0.742 153 V HN 0.461 nan 8.190 nan 0.000 0.474 154 L N 1.252 122.571 121.223 0.160 0.000 2.438 154 L HA 0.574 4.915 4.340 0.002 0.000 0.270 154 L C -1.030 175.948 176.870 0.181 0.000 0.972 154 L CA -0.436 54.471 54.840 0.112 0.000 0.831 154 L CB 2.078 44.138 42.059 0.002 0.000 1.273 154 L HN 0.236 nan 8.230 nan 0.000 0.405 155 N N 2.732 121.508 118.700 0.126 0.000 2.456 155 N HA 0.772 5.513 4.740 0.002 0.000 0.296 155 N C -0.409 175.192 175.510 0.152 0.000 1.102 155 N CA -0.541 52.598 53.050 0.147 0.000 0.924 155 N CB 2.033 40.610 38.487 0.150 0.000 1.186 155 N HN 0.696 nan 8.380 nan 0.000 0.492 156 G N -0.651 108.267 108.800 0.196 0.000 3.058 156 G HA2 0.691 4.652 3.960 0.002 0.000 0.282 156 G HA3 0.691 4.652 3.960 0.002 0.000 0.282 156 G C 0.107 175.147 174.900 0.234 0.000 1.248 156 G CA -0.160 45.062 45.100 0.204 0.000 0.822 156 G HN 0.796 nan 8.290 nan 0.000 0.579 157 G N -0.252 108.712 108.800 0.273 0.000 2.596 157 G HA2 -0.125 3.836 3.960 0.002 0.000 0.295 157 G HA3 -0.125 3.836 3.960 0.002 0.000 0.295 157 G C 1.604 176.750 174.900 0.410 0.000 1.240 157 G CA 1.624 46.990 45.100 0.444 0.000 0.985 157 G HN 2.096 nan 8.290 nan 0.000 0.555 158 S N -0.277 115.762 115.700 0.566 0.000 2.595 158 S HA 0.072 4.543 4.470 0.002 0.000 0.235 158 S C 1.218 175.931 174.600 0.189 0.000 0.974 158 S CA 1.753 60.160 58.200 0.345 0.000 0.942 158 S CB -0.167 63.231 63.200 0.330 0.000 0.766 158 S HN 0.776 nan 8.310 nan 0.000 0.536 159 H N 1.397 120.534 119.070 0.111 0.000 2.487 159 H HA 0.760 5.317 4.556 0.002 0.000 0.290 159 H C 0.351 175.707 175.328 0.047 0.000 1.081 159 H CA 0.033 56.125 56.048 0.074 0.000 1.116 159 H CB 0.178 29.990 29.762 0.082 0.000 1.560 159 H HN 0.563 nan 8.280 nan 0.000 0.548 160 A N -0.913 121.981 122.820 0.123 0.000 2.605 160 A HA 0.569 4.890 4.320 0.002 0.000 0.294 160 A C 1.159 178.742 177.584 -0.002 0.000 1.062 160 A CA -0.233 51.831 52.037 0.046 0.000 0.682 160 A CB 0.517 19.540 19.000 0.037 0.000 1.278 160 A HN 0.242 nan 8.150 nan 0.000 0.410 161 G N 0.289 109.074 108.800 -0.025 0.000 2.985 161 G HA2 0.414 4.375 3.960 0.002 0.000 0.209 161 G HA3 0.414 4.375 3.960 0.002 0.000 0.209 161 G C 0.767 175.635 174.900 -0.052 0.000 1.165 161 G CA 1.027 46.103 45.100 -0.040 0.000 0.776 161 G HN 1.255 nan 8.290 nan 0.000 0.541 162 G N -0.368 108.400 108.800 -0.054 0.000 2.485 162 G HA2 0.416 4.377 3.960 0.002 0.000 0.260 162 G HA3 0.416 4.377 3.960 0.002 0.000 0.260 162 G C 1.117 175.973 174.900 -0.072 0.000 1.459 162 G CA 0.394 45.462 45.100 -0.055 0.000 1.060 162 G HN 0.369 nan 8.290 nan 0.000 0.546 163 A N -1.509 121.276 122.820 -0.060 0.000 2.252 163 A HA 0.397 4.718 4.320 0.002 0.000 0.213 163 A C 1.034 178.586 177.584 -0.053 0.000 1.188 163 A CA -0.172 51.820 52.037 -0.075 0.000 0.863 163 A CB -0.259 18.712 19.000 -0.048 0.000 0.893 163 A HN 0.570 nan 8.150 nan 0.000 0.495 164 L N 0.781 121.992 121.223 -0.021 0.000 2.660 164 L HA 0.221 4.562 4.340 0.002 0.000 0.272 164 L C 1.282 178.209 176.870 0.095 0.000 1.194 164 L CA 0.574 55.433 54.840 0.032 0.000 0.945 164 L CB 0.250 42.332 42.059 0.038 0.000 1.212 164 L HN 0.249 nan 8.230 nan 0.000 0.490 165 A N 6.100 128.972 122.820 0.087 0.000 1.903 165 A HA 0.153 4.474 4.320 0.002 0.000 0.213 165 A C 0.980 178.694 177.584 0.217 0.000 1.185 165 A CA 0.239 52.374 52.037 0.164 0.000 0.628 165 A CB -0.509 18.316 19.000 -0.292 0.000 0.830 165 A HN 0.671 nan 8.150 nan 0.000 0.446 166 L N 0.581 121.893 121.223 0.148 0.000 2.525 166 L HA -0.049 4.292 4.340 0.002 0.000 0.278 166 L C 1.576 178.534 176.870 0.147 0.000 1.218 166 L CA 0.057 54.972 54.840 0.126 0.000 0.878 166 L CB 0.317 42.370 42.059 -0.011 0.000 1.127 166 L HN 0.584 nan 8.230 nan 0.000 0.492 167 Q N 2.423 122.243 119.800 0.033 0.000 2.061 167 Q HA 0.003 4.344 4.340 0.002 0.000 0.195 167 Q C -0.057 175.896 176.000 -0.078 0.000 0.967 167 Q CA 0.905 56.694 55.803 -0.023 0.000 0.829 167 Q CB 0.452 29.119 28.738 -0.120 0.000 0.900 167 Q HN 0.662 nan 8.270 nan 0.000 0.450 168 Q N -0.033 119.652 119.800 -0.192 0.000 2.333 168 Q HA 0.376 4.717 4.340 0.002 0.000 0.267 168 Q C -1.591 174.224 176.000 -0.308 0.000 1.012 168 Q CA -0.437 55.283 55.803 -0.139 0.000 0.824 168 Q CB 1.762 30.434 28.738 -0.109 0.000 1.290 168 Q HN 0.118 nan 8.270 nan 0.000 0.449 169 F N 2.583 122.519 119.950 -0.023 0.000 2.366 169 F HA 0.440 4.968 4.527 0.002 0.000 0.366 169 F C -0.128 175.672 175.800 0.001 0.000 1.096 169 F CA -0.448 57.538 58.000 -0.022 0.000 1.060 169 F CB 1.016 39.992 39.000 -0.040 0.000 1.282 169 F HN 0.332 nan 8.300 nan 0.000 0.450 170 M N 4.802 124.464 119.600 0.103 0.000 2.598 170 M HA 0.634 5.116 4.480 0.002 0.000 0.317 170 M C -0.418 175.909 176.300 0.045 0.000 1.201 170 M CA -0.902 54.454 55.300 0.093 0.000 0.971 170 M CB 2.270 34.954 32.600 0.139 0.000 1.657 170 M HN 0.430 nan 8.290 nan 0.000 0.470 171 I N -0.550 120.005 120.570 -0.024 0.000 2.603 171 I HA 0.935 5.106 4.170 0.002 0.000 0.300 171 I C -0.902 175.036 176.117 -0.297 0.000 1.017 171 I CA -0.925 60.309 61.300 -0.110 0.000 1.098 171 I CB 1.975 39.936 38.000 -0.066 0.000 1.279 171 I HN 0.689 nan 8.210 nan 0.000 0.437 172 A N 5.337 127.892 122.820 -0.442 0.000 2.410 172 A HA 0.714 5.035 4.320 0.002 0.000 0.289 172 A C -2.706 174.627 177.584 -0.418 0.000 1.200 172 A CA -1.477 50.119 52.037 -0.734 0.000 0.751 172 A CB 0.874 18.929 19.000 -1.575 0.000 1.161 172 A HN 0.587 nan 8.150 nan 0.000 0.459 173 P HA 0.095 nan 4.420 nan 0.000 0.230 173 P C 1.211 178.504 177.300 -0.011 0.000 1.791 173 P CA 0.271 63.284 63.100 -0.146 0.000 1.020 173 P CB -0.014 31.579 31.700 -0.178 0.000 1.977 174 T N -3.286 111.235 114.554 -0.056 0.000 3.007 174 T HA -0.087 4.264 4.350 0.002 0.000 0.270 174 T C 1.905 176.701 174.700 0.160 0.000 1.107 174 T CA 1.232 63.364 62.100 0.053 0.000 1.118 174 T CB -0.669 68.215 68.868 0.026 0.000 0.889 174 T HN 0.245 nan 8.240 nan 0.000 0.506 175 G N 0.803 109.666 108.800 0.104 0.000 2.985 175 G HA2 0.491 4.452 3.960 0.002 0.000 0.209 175 G HA3 0.491 4.452 3.960 0.002 0.000 0.209 175 G C 0.616 175.580 174.900 0.108 0.000 1.165 175 G CA 0.022 45.184 45.100 0.105 0.000 0.776 175 G HN 0.833 nan 8.290 nan 0.000 0.541 176 A N 0.053 122.942 122.820 0.116 0.000 2.406 176 A HA 0.462 4.783 4.320 0.002 0.000 0.243 176 A C 1.350 178.939 177.584 0.009 0.000 1.082 176 A CA 0.289 52.302 52.037 -0.040 0.000 0.786 176 A CB 0.585 19.424 19.000 -0.269 0.000 1.029 176 A HN 0.255 nan 8.150 nan 0.000 0.495 177 K N -0.743 119.590 120.400 -0.112 0.000 2.284 177 K HA 0.051 4.372 4.320 0.002 0.000 0.198 177 K C 0.495 177.014 176.600 -0.135 0.000 1.048 177 K CA 1.414 57.685 56.287 -0.027 0.000 0.987 177 K CB 0.116 32.603 32.500 -0.022 0.000 0.800 177 K HN 0.927 nan 8.250 nan 0.000 0.486 178 T N -4.074 110.194 114.554 -0.476 0.000 2.841 178 T HA 0.203 4.554 4.350 0.002 0.000 0.296 178 T C 0.320 174.401 174.700 -1.031 0.000 1.166 178 T CA -0.908 60.873 62.100 -0.530 0.000 1.007 178 T CB 0.708 69.450 68.868 -0.211 0.000 1.253 178 T HN 0.045 nan 8.240 nan 0.000 0.511 179 F N 1.506 121.038 119.950 -0.697 0.000 2.146 179 F HA 0.182 4.711 4.527 0.003 0.000 0.298 179 F C 2.567 178.181 175.800 -0.309 0.000 1.096 179 F CA 1.777 59.501 58.000 -0.460 0.000 1.275 179 F CB -0.763 38.210 39.000 -0.044 0.000 1.008 179 F HN 0.778 nan 8.300 nan 0.000 0.480 180 A N 0.129 122.814 122.820 -0.224 0.000 1.917 180 A HA -0.297 4.024 4.320 0.002 0.000 0.219 180 A C 2.223 179.603 177.584 -0.339 0.000 1.182 180 A CA 2.071 53.972 52.037 -0.227 0.000 0.633 180 A CB -1.108 17.848 19.000 -0.074 0.000 0.819 180 A HN 0.617 nan 8.150 nan 0.000 0.448 181 E N -0.329 119.662 120.200 -0.349 0.000 2.072 181 E HA -0.063 4.288 4.350 0.002 0.000 0.191 181 E C 2.124 178.485 176.600 -0.398 0.000 0.985 181 E CA 0.946 57.158 56.400 -0.313 0.000 0.801 181 E CB -0.279 29.262 29.700 -0.265 0.000 0.750 181 E HN 0.526 nan 8.360 nan 0.000 0.452 182 A N 1.060 123.548 122.820 -0.555 0.000 1.940 182 A HA -0.177 4.144 4.320 0.002 0.000 0.219 182 A C 2.123 179.417 177.584 -0.482 0.000 1.176 182 A CA 1.326 53.070 52.037 -0.488 0.000 0.631 182 A CB -0.626 18.095 19.000 -0.466 0.000 0.814 182 A HN 0.396 nan 8.150 nan 0.000 0.446 183 L N -0.141 120.697 121.223 -0.642 0.000 2.056 183 L HA -0.068 4.273 4.340 0.002 0.000 0.207 183 L C 2.431 179.119 176.870 -0.303 0.000 1.078 183 L CA 2.338 56.874 54.840 -0.507 0.000 0.749 183 L CB -0.727 40.977 42.059 -0.591 0.000 0.901 183 L HN 0.501 nan 8.230 nan 0.000 0.433 184 R N -0.312 120.028 120.500 -0.267 0.000 2.073 184 R HA -0.169 4.172 4.340 0.002 0.000 0.234 184 R C 2.350 178.544 176.300 -0.177 0.000 1.134 184 R CA 2.170 58.173 56.100 -0.161 0.000 0.952 184 R CB -0.448 29.778 30.300 -0.123 0.000 0.850 184 R HN 0.447 nan 8.270 nan 0.000 0.433 185 I N 0.399 120.790 120.570 -0.299 0.000 2.208 185 I HA -0.223 3.948 4.170 0.002 0.000 0.245 185 I C 2.470 178.395 176.117 -0.320 0.000 1.097 185 I CA 1.600 62.599 61.300 -0.502 0.000 1.363 185 I CB -0.686 36.914 38.000 -0.665 0.000 1.051 185 I HN 0.484 nan 8.210 nan 0.000 0.413 186 G N 0.484 109.130 108.800 -0.257 0.000 2.418 186 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 186 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 186 G C 1.803 176.628 174.900 -0.124 0.000 1.158 186 G CA 1.117 46.109 45.100 -0.180 0.000 0.771 186 G HN 0.520 nan 8.290 nan 0.000 0.545 187 S N 0.662 116.279 115.700 -0.138 0.000 2.368 187 S HA -0.084 4.387 4.470 0.002 0.000 0.225 187 S C 1.999 176.544 174.600 -0.092 0.000 1.030 187 S CA 1.690 59.797 58.200 -0.154 0.000 0.999 187 S CB -0.383 62.781 63.200 -0.061 0.000 0.844 187 S HN 0.560 nan 8.310 nan 0.000 0.459 188 E N 0.769 120.996 120.200 0.045 0.000 2.072 188 E HA -0.056 4.295 4.350 0.002 0.000 0.191 188 E C 2.166 178.846 176.600 0.133 0.000 0.985 188 E CA 1.264 57.760 56.400 0.160 0.000 0.801 188 E CB -0.323 29.512 29.700 0.225 0.000 0.750 188 E HN 0.412 nan 8.360 nan 0.000 0.452 189 V N 0.695 120.666 119.914 0.095 0.000 2.427 189 V HA -0.259 3.862 4.120 0.002 0.000 0.248 189 V C 2.017 178.146 176.094 0.058 0.000 1.051 189 V CA 1.751 64.105 62.300 0.089 0.000 1.048 189 V CB -0.542 31.317 31.823 0.060 0.000 0.666 189 V HN 0.320 nan 8.190 nan 0.000 0.456 190 Y N 0.787 121.021 120.300 -0.109 0.000 2.145 190 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 190 Y C 2.751 178.595 175.900 -0.094 0.000 1.145 190 Y CA 2.051 60.064 58.100 -0.144 0.000 1.148 190 Y CB -0.424 37.881 38.460 -0.260 0.000 0.981 190 Y HN 0.358 nan 8.280 nan 0.000 0.507 191 H N -0.188 118.876 119.070 -0.010 0.000 2.387 191 H HA -0.135 4.422 4.556 0.002 0.000 0.299 191 H C 2.019 177.280 175.328 -0.112 0.000 1.090 191 H CA 1.433 57.422 56.048 -0.099 0.000 1.332 191 H CB -0.486 29.292 29.762 0.027 0.000 1.386 191 H HN 0.481 nan 8.280 nan 0.000 0.516 192 N N 0.652 119.387 118.700 0.058 0.000 2.142 192 N HA -0.116 4.625 4.740 0.002 0.000 0.186 192 N C 2.133 177.625 175.510 -0.030 0.000 1.023 192 N CA 0.579 53.641 53.050 0.020 0.000 0.852 192 N CB -0.162 38.346 38.487 0.035 0.000 0.998 192 N HN 0.180 nan 8.380 nan 0.000 0.424 193 L N 2.195 123.376 121.223 -0.070 0.000 2.046 193 L HA -0.134 4.207 4.340 0.002 0.000 0.208 193 L C 2.317 179.111 176.870 -0.128 0.000 1.077 193 L CA 1.805 56.592 54.840 -0.089 0.000 0.747 193 L CB -0.598 41.402 42.059 -0.099 0.000 0.896 193 L HN -0.011 nan 8.230 nan 0.000 0.432 194 K N -0.618 119.635 120.400 -0.245 0.000 2.026 194 K HA -0.183 4.138 4.320 0.002 0.000 0.208 194 K C 2.200 178.749 176.600 -0.085 0.000 1.048 194 K CA 1.768 57.924 56.287 -0.218 0.000 0.929 194 K CB -0.269 32.031 32.500 -0.333 0.000 0.713 194 K HN 0.622 nan 8.250 nan 0.000 0.439 195 S N 0.689 116.354 115.700 -0.058 0.000 2.368 195 S HA -0.137 4.334 4.470 0.002 0.000 0.224 195 S C 2.055 176.648 174.600 -0.011 0.000 1.029 195 S CA 1.105 59.291 58.200 -0.024 0.000 0.988 195 S CB -0.618 62.572 63.200 -0.016 0.000 0.838 195 S HN 0.325 nan 8.310 nan 0.000 0.462 196 L N 1.201 122.418 121.223 -0.010 0.000 2.083 196 L HA -0.081 4.260 4.340 0.002 0.000 0.209 196 L C 2.974 179.870 176.870 0.043 0.000 1.083 196 L CA 1.580 56.422 54.840 0.005 0.000 0.752 196 L CB -1.133 40.929 42.059 0.005 0.000 0.899 196 L HN 0.384 nan 8.230 nan 0.000 0.433 197 T N -0.603 113.992 114.554 0.068 0.000 2.777 197 T HA -0.169 4.182 4.350 0.002 0.000 0.266 197 T C 1.898 176.711 174.700 0.187 0.000 1.040 197 T CA 1.150 63.364 62.100 0.190 0.000 1.141 197 T CB -0.051 68.857 68.868 0.067 0.000 0.868 197 T HN 0.267 nan 8.240 nan 0.000 0.444 198 K N 0.915 121.360 120.400 0.074 0.000 2.097 198 K HA -0.066 4.255 4.320 0.002 0.000 0.206 198 K C 2.370 178.991 176.600 0.034 0.000 1.049 198 K CA 1.047 57.367 56.287 0.054 0.000 0.933 198 K CB -0.075 32.437 32.500 0.020 0.000 0.717 198 K HN 0.226 nan 8.250 nan 0.000 0.442 199 K N 1.073 121.479 120.400 0.010 0.000 2.103 199 K HA -0.095 4.226 4.320 0.002 0.000 0.204 199 K C 1.927 178.483 176.600 -0.073 0.000 1.052 199 K CA 1.130 57.402 56.287 -0.025 0.000 0.945 199 K CB 0.194 32.676 32.500 -0.030 0.000 0.722 199 K HN 0.033 nan 8.250 nan 0.000 0.443 200 R N -1.411 119.016 120.500 -0.121 0.000 2.173 200 R HA 0.002 4.343 4.340 0.002 0.000 0.208 200 R C 1.147 177.130 176.300 -0.528 0.000 1.035 200 R CA 0.837 56.726 56.100 -0.351 0.000 1.004 200 R CB 0.205 30.199 30.300 -0.510 0.000 0.917 200 R HN 0.244 nan 8.270 nan 0.000 0.462 201 Y N -0.688 119.596 120.300 -0.026 0.000 2.430 201 Y HA 0.371 4.922 4.550 0.002 0.000 0.254 201 Y C 0.878 176.767 175.900 -0.018 0.000 1.088 201 Y CA 0.247 58.333 58.100 -0.023 0.000 1.267 201 Y CB 1.460 39.904 38.460 -0.027 0.000 1.204 201 Y HN 0.139 nan 8.280 nan 0.000 0.515 202 G N 0.032 108.893 108.800 0.103 0.000 2.515 202 G HA2 0.120 4.081 3.960 0.002 0.000 0.686 202 G HA3 0.120 4.081 3.960 0.002 0.000 0.686 202 G C 0.626 175.560 174.900 0.057 0.000 1.274 202 G CA -0.486 44.650 45.100 0.060 0.000 0.874 202 G HN 0.371 nan 8.290 nan 0.000 0.631 203 A N 0.360 123.200 122.820 0.034 0.000 1.917 203 A HA 0.040 4.361 4.320 0.002 0.000 0.219 203 A C 2.887 180.489 177.584 0.030 0.000 1.182 203 A CA 3.304 55.358 52.037 0.027 0.000 0.633 203 A CB -0.895 18.116 19.000 0.019 0.000 0.819 203 A HN 2.289 nan 8.150 nan 0.000 0.448 204 S N -0.201 115.518 115.700 0.032 0.000 2.374 204 S HA -0.120 4.351 4.470 0.002 0.000 0.227 204 S C 2.044 176.659 174.600 0.026 0.000 1.037 204 S CA 1.679 59.895 58.200 0.028 0.000 1.024 204 S CB -0.515 62.701 63.200 0.026 0.000 0.861 204 S HN 0.981 nan 8.310 nan 0.000 0.456 205 A N 0.267 123.108 122.820 0.036 0.000 2.178 205 A HA 0.197 4.519 4.320 0.002 0.000 0.218 205 A C 2.113 179.700 177.584 0.007 0.000 1.157 205 A CA 1.383 53.428 52.037 0.013 0.000 0.689 205 A CB -1.180 17.849 19.000 0.049 0.000 0.787 205 A HN 0.647 nan 8.150 nan 0.000 0.465 206 G N -0.218 108.593 108.800 0.020 0.000 2.511 206 G HA2 -0.063 3.898 3.960 0.002 0.000 0.217 206 G HA3 -0.063 3.898 3.960 0.002 0.000 0.217 206 G C 0.622 175.538 174.900 0.028 0.000 1.133 206 G CA -0.060 45.048 45.100 0.013 0.000 0.792 206 G HN 0.672 nan 8.290 nan 0.000 0.539 207 N N -0.193 118.526 118.700 0.032 0.000 2.374 207 N HA 0.311 5.052 4.740 0.002 0.000 0.241 207 N C -0.075 175.470 175.510 0.059 0.000 1.262 207 N CA -0.013 53.064 53.050 0.045 0.000 0.880 207 N CB 1.393 39.901 38.487 0.035 0.000 1.105 207 N HN 0.142 nan 8.380 nan 0.000 0.438 208 V N -1.221 118.742 119.914 0.081 0.000 2.881 208 V HA 0.794 4.915 4.120 0.002 0.000 0.316 208 V C 0.737 176.887 176.094 0.092 0.000 1.070 208 V CA -0.791 61.572 62.300 0.106 0.000 0.976 208 V CB 1.229 33.140 31.823 0.147 0.000 1.038 208 V HN 0.650 nan 8.190 nan 0.000 0.446 209 G N 1.076 109.940 108.800 0.108 0.000 2.563 209 G HA2 0.293 4.255 3.960 0.002 0.000 0.283 209 G HA3 0.293 4.255 3.960 0.002 0.000 0.283 209 G C 0.227 175.191 174.900 0.106 0.000 1.309 209 G CA 0.073 45.240 45.100 0.112 0.000 1.022 209 G HN 0.802 nan 8.290 nan 0.000 0.501 210 D N -0.368 120.099 120.400 0.112 0.000 2.158 210 D HA -0.100 4.541 4.640 0.002 0.000 0.197 210 D C 1.873 178.224 176.300 0.085 0.000 0.995 210 D CA 1.270 55.322 54.000 0.087 0.000 0.846 210 D CB 0.181 41.030 40.800 0.082 0.000 0.941 210 D HN 0.627 nan 8.370 nan 0.000 0.456 211 E N -1.098 119.166 120.200 0.107 0.000 2.463 211 E HA 0.280 4.631 4.350 0.002 0.000 0.193 211 E C 1.093 177.751 176.600 0.096 0.000 1.041 211 E CA 0.226 56.696 56.400 0.117 0.000 0.879 211 E CB 0.693 30.487 29.700 0.157 0.000 0.997 211 E HN 0.277 nan 8.360 nan 0.000 0.478 212 G N 0.943 109.797 108.800 0.089 0.000 2.195 212 G HA2 -0.242 3.720 3.960 0.002 0.000 0.246 212 G HA3 -0.242 3.720 3.960 0.002 0.000 0.246 212 G C 0.553 175.539 174.900 0.144 0.000 0.984 212 G CA -0.246 44.897 45.100 0.070 0.000 0.633 212 G HN 0.471 nan 8.290 nan 0.000 0.525 213 G N -0.449 108.450 108.800 0.165 0.000 2.537 213 G HA2 0.701 4.662 3.960 0.002 0.000 0.273 213 G HA3 0.701 4.662 3.960 0.002 0.000 0.273 213 G C 0.583 175.603 174.900 0.200 0.000 1.189 213 G CA 0.304 45.554 45.100 0.251 0.000 0.881 213 G HN 1.510 nan 8.290 nan 0.000 0.535 214 V N -1.834 118.172 119.914 0.154 0.000 2.953 214 V HA 0.716 4.837 4.120 0.002 0.000 0.304 214 V C 0.588 176.694 176.094 0.021 0.000 1.073 214 V CA -0.276 62.056 62.300 0.053 0.000 1.064 214 V CB 1.363 33.170 31.823 -0.025 0.000 1.047 214 V HN 1.341 nan 8.190 nan 0.000 0.478 215 A N 3.630 126.443 122.820 -0.011 0.000 3.317 215 A HA 0.644 4.965 4.320 0.002 0.000 0.307 215 A C -1.973 175.550 177.584 -0.101 0.000 1.003 215 A CA -1.128 50.892 52.037 -0.028 0.000 0.882 215 A CB -0.184 18.838 19.000 0.036 0.000 1.136 215 A HN 0.826 nan 8.150 nan 0.000 0.488 216 P HA 0.159 nan 4.420 nan 0.000 0.274 216 P C -0.753 176.349 177.300 -0.330 0.000 1.246 216 P CA -0.446 62.430 63.100 -0.373 0.000 0.795 216 P CB 0.715 31.910 31.700 -0.842 0.000 1.006 217 N N 1.444 119.993 118.700 -0.251 0.000 2.466 217 N HA 0.184 4.925 4.740 0.002 0.000 0.263 217 N C 0.068 175.491 175.510 -0.144 0.000 1.178 217 N CA 0.255 53.227 53.050 -0.131 0.000 0.983 217 N CB -0.380 38.088 38.487 -0.032 0.000 1.331 217 N HN 0.363 nan 8.380 nan 0.000 0.500 218 I N 1.521 121.994 120.570 -0.162 0.000 2.498 218 I HA 0.132 4.303 4.170 0.002 0.000 0.301 218 I C 1.275 177.358 176.117 -0.056 0.000 0.984 218 I CA -0.673 60.555 61.300 -0.121 0.000 1.204 218 I CB 1.675 39.558 38.000 -0.196 0.000 1.362 218 I HN 0.157 nan 8.210 nan 0.000 0.471 219 Q N 2.248 122.035 119.800 -0.022 0.000 2.304 219 Q HA 0.109 4.450 4.340 0.002 0.000 0.204 219 Q C 0.688 176.680 176.000 -0.013 0.000 0.936 219 Q CA 0.803 56.598 55.803 -0.013 0.000 0.878 219 Q CB 0.254 28.995 28.738 0.005 0.000 0.983 219 Q HN 0.847 nan 8.270 nan 0.000 0.516 220 T N -3.826 110.719 114.554 -0.015 0.000 2.916 220 T HA 0.719 5.070 4.350 0.002 0.000 0.292 220 T C 0.836 175.523 174.700 -0.021 0.000 1.064 220 T CA -0.233 61.864 62.100 -0.004 0.000 1.011 220 T CB 1.819 70.694 68.868 0.013 0.000 1.152 220 T HN -0.006 nan 8.240 nan 0.000 0.510 221 A N 0.618 123.457 122.820 0.032 0.000 1.933 221 A HA 0.002 4.323 4.320 0.002 0.000 0.218 221 A C 2.024 179.572 177.584 -0.059 0.000 1.175 221 A CA 1.767 53.846 52.037 0.070 0.000 0.628 221 A CB -1.129 17.982 19.000 0.184 0.000 0.814 221 A HN 0.913 nan 8.150 nan 0.000 0.444 222 E N -0.108 120.095 120.200 0.005 0.000 2.058 222 E HA -0.211 4.140 4.350 0.002 0.000 0.194 222 E C 1.928 178.503 176.600 -0.042 0.000 0.997 222 E CA 1.515 57.937 56.400 0.037 0.000 0.801 222 E CB -0.269 29.508 29.700 0.128 0.000 0.746 222 E HN 0.803 nan 8.360 nan 0.000 0.450 223 E N -0.025 120.146 120.200 -0.048 0.000 2.051 223 E HA -0.230 4.121 4.350 0.002 0.000 0.192 223 E C 1.990 178.504 176.600 -0.144 0.000 0.991 223 E CA 1.105 57.476 56.400 -0.049 0.000 0.799 223 E CB -0.124 29.565 29.700 -0.018 0.000 0.748 223 E HN 0.257 nan 8.360 nan 0.000 0.449 224 A N 1.021 123.660 122.820 -0.301 0.000 1.858 224 A HA -0.176 4.145 4.320 0.002 0.000 0.216 224 A C 2.229 179.523 177.584 -0.483 0.000 1.190 224 A CA 1.382 53.094 52.037 -0.541 0.000 0.617 224 A CB -0.811 17.499 19.000 -1.150 0.000 0.827 224 A HN 0.303 nan 8.150 nan 0.000 0.443 225 L N -0.484 120.442 121.223 -0.495 0.000 2.083 225 L HA -0.197 4.144 4.340 0.002 0.000 0.209 225 L C 2.083 178.769 176.870 -0.307 0.000 1.083 225 L CA 1.390 55.924 54.840 -0.509 0.000 0.752 225 L CB -0.636 40.749 42.059 -1.123 0.000 0.899 225 L HN 0.323 nan 8.230 nan 0.000 0.433 226 D N -0.087 120.214 120.400 -0.164 0.000 2.144 226 D HA -0.172 4.469 4.640 0.002 0.000 0.199 226 D C 2.088 178.391 176.300 0.005 0.000 0.984 226 D CA 1.038 55.062 54.000 0.040 0.000 0.834 226 D CB -0.073 40.774 40.800 0.078 0.000 0.955 226 D HN 0.142 nan 8.370 nan 0.000 0.465 227 L N 0.905 122.103 121.223 -0.043 0.000 2.046 227 L HA -0.089 4.252 4.340 0.002 0.000 0.208 227 L C 2.142 178.997 176.870 -0.026 0.000 1.077 227 L CA 1.291 56.118 54.840 -0.021 0.000 0.747 227 L CB -0.483 41.560 42.059 -0.026 0.000 0.896 227 L HN -0.025 nan 8.230 nan 0.000 0.432 228 I N -1.672 118.862 120.570 -0.060 0.000 2.179 228 I HA -0.280 3.891 4.170 0.002 0.000 0.242 228 I C 2.321 178.446 176.117 0.014 0.000 1.088 228 I CA 1.215 62.500 61.300 -0.025 0.000 1.357 228 I CB -0.410 37.573 38.000 -0.028 0.000 1.051 228 I HN 0.066 nan 8.210 nan 0.000 0.409 229 V N 0.715 120.649 119.914 0.033 0.000 2.343 229 V HA -0.292 3.829 4.120 0.002 0.000 0.247 229 V C 2.050 178.175 176.094 0.051 0.000 1.051 229 V CA 1.934 64.277 62.300 0.071 0.000 1.036 229 V CB -0.692 31.212 31.823 0.135 0.000 0.654 229 V HN 0.408 nan 8.190 nan 0.000 0.451 230 D N 0.404 120.827 120.400 0.038 0.000 2.144 230 D HA -0.116 4.526 4.640 0.002 0.000 0.199 230 D C 2.224 178.536 176.300 0.020 0.000 0.984 230 D CA 1.614 55.630 54.000 0.026 0.000 0.834 230 D CB -0.224 40.588 40.800 0.019 0.000 0.955 230 D HN 0.460 nan 8.370 nan 0.000 0.465 231 A N 0.732 123.563 122.820 0.019 0.000 1.898 231 A HA -0.106 4.215 4.320 0.002 0.000 0.216 231 A C 2.374 179.980 177.584 0.038 0.000 1.181 231 A CA 0.712 52.761 52.037 0.020 0.000 0.620 231 A CB -0.627 18.379 19.000 0.010 0.000 0.819 231 A HN 0.173 nan 8.150 nan 0.000 0.442 232 I N -0.483 120.115 120.570 0.047 0.000 2.226 232 I HA -0.291 3.880 4.170 0.002 0.000 0.245 232 I C 2.449 178.596 176.117 0.051 0.000 1.100 232 I CA 1.705 63.047 61.300 0.070 0.000 1.374 232 I CB -0.271 37.768 38.000 0.065 0.000 1.057 232 I HN 0.299 nan 8.210 nan 0.000 0.413 233 K N 0.761 121.179 120.400 0.029 0.000 2.103 233 K HA -0.047 4.274 4.320 0.002 0.000 0.204 233 K C 2.234 178.824 176.600 -0.018 0.000 1.052 233 K CA 1.281 57.571 56.287 0.005 0.000 0.945 233 K CB -0.201 32.305 32.500 0.011 0.000 0.722 233 K HN 0.280 nan 8.250 nan 0.000 0.443 234 A N 1.331 124.147 122.820 -0.006 0.000 1.969 234 A HA -0.042 4.279 4.320 0.002 0.000 0.218 234 A C 2.221 179.786 177.584 -0.031 0.000 1.169 234 A CA 1.649 53.677 52.037 -0.015 0.000 0.635 234 A CB -0.422 18.576 19.000 -0.003 0.000 0.810 234 A HN 0.308 nan 8.150 nan 0.000 0.445 235 A N -1.586 121.220 122.820 -0.022 0.000 2.169 235 A HA 0.413 4.734 4.320 0.002 0.000 0.212 235 A C 1.664 179.069 177.584 -0.298 0.000 1.153 235 A CA 1.122 53.133 52.037 -0.043 0.000 0.756 235 A CB -0.871 18.207 19.000 0.130 0.000 0.813 235 A HN 1.898 nan 8.150 nan 0.000 0.471 236 G N -0.751 107.894 108.800 -0.258 0.000 2.248 236 G HA2 -0.204 3.757 3.960 0.002 0.000 0.263 236 G HA3 -0.204 3.757 3.960 0.002 0.000 0.263 236 G C 0.078 174.654 174.900 -0.540 0.000 1.082 236 G CA 0.375 45.269 45.100 -0.344 0.000 0.863 236 G HN 0.664 nan 8.290 nan 0.000 0.495 237 H N -0.767 118.301 119.070 -0.003 0.000 2.885 237 H HA 0.175 4.733 4.556 0.002 0.000 0.254 237 H C 0.556 175.882 175.328 -0.002 0.000 1.185 237 H CA -0.144 55.899 56.048 -0.007 0.000 1.029 237 H CB 0.615 30.367 29.762 -0.017 0.000 1.743 237 H HN 0.523 nan 8.280 nan 0.000 0.632 238 D N 0.474 120.915 120.400 0.068 0.000 2.487 238 D HA 0.184 4.825 4.640 0.002 0.000 0.243 238 D C 1.544 177.876 176.300 0.053 0.000 1.154 238 D CA 2.007 56.039 54.000 0.054 0.000 0.876 238 D CB 0.405 41.223 40.800 0.029 0.000 1.161 238 D HN 0.578 nan 8.370 nan 0.000 0.478 239 G N 3.832 112.663 108.800 0.053 0.000 2.232 239 G HA2 -0.273 3.688 3.960 0.002 0.000 0.226 239 G HA3 -0.273 3.688 3.960 0.002 0.000 0.226 239 G C 1.031 175.961 174.900 0.050 0.000 0.996 239 G CA 0.376 45.505 45.100 0.047 0.000 0.626 239 G HN 0.558 nan 8.290 nan 0.000 0.509 240 K N -0.421 120.012 120.400 0.056 0.000 2.373 240 K HA 0.476 4.797 4.320 0.002 0.000 0.200 240 K C 0.051 176.653 176.600 0.003 0.000 1.054 240 K CA 0.381 56.692 56.287 0.041 0.000 1.065 240 K CB 1.819 34.350 32.500 0.051 0.000 0.886 240 K HN 0.231 nan 8.250 nan 0.000 0.546 241 V N 2.573 122.489 119.914 0.003 0.000 2.444 241 V HA 0.282 4.403 4.120 0.002 0.000 0.294 241 V C -0.236 175.835 176.094 -0.038 0.000 1.022 241 V CA -0.984 61.290 62.300 -0.043 0.000 0.850 241 V CB 1.611 33.414 31.823 -0.032 0.000 0.992 241 V HN 0.005 nan 8.190 nan 0.000 0.426 242 K N 3.745 124.088 120.400 -0.096 0.000 2.210 242 K HA 0.717 5.038 4.320 0.002 0.000 0.236 242 K C -0.719 175.828 176.600 -0.089 0.000 1.016 242 K CA -0.748 55.498 56.287 -0.070 0.000 0.913 242 K CB 2.397 34.848 32.500 -0.081 0.000 1.141 242 K HN 0.482 nan 8.250 nan 0.000 0.462 243 I N 0.034 120.593 120.570 -0.019 0.000 2.569 243 I HA 0.408 4.580 4.170 0.002 0.000 0.296 243 I C 0.303 176.452 176.117 0.053 0.000 1.028 243 I CA -0.852 60.456 61.300 0.013 0.000 1.082 243 I CB 2.228 40.268 38.000 0.065 0.000 1.264 243 I HN 0.540 nan 8.210 nan 0.000 0.429 244 G N 5.826 114.679 108.800 0.087 0.000 2.482 244 G HA2 0.814 4.775 3.960 0.002 0.000 0.317 244 G HA3 0.814 4.775 3.960 0.002 0.000 0.317 244 G C -1.242 173.646 174.900 -0.020 0.000 1.241 244 G CA -0.512 44.673 45.100 0.142 0.000 0.967 244 G HN 0.414 nan 8.290 nan 0.000 0.482 245 L N 0.758 121.903 121.223 -0.130 0.000 2.388 245 L HA 0.547 4.888 4.340 0.002 0.000 0.264 245 L C -1.379 175.323 176.870 -0.280 0.000 0.998 245 L CA -1.021 53.637 54.840 -0.303 0.000 0.817 245 L CB 2.798 44.615 42.059 -0.404 0.000 1.338 245 L HN 0.426 nan 8.230 nan 0.000 0.414 246 D N 0.244 120.459 120.400 -0.309 0.000 2.421 246 D HA 0.279 4.920 4.640 0.002 0.000 0.254 246 D C 0.263 176.410 176.300 -0.255 0.000 1.238 246 D CA -0.447 53.410 54.000 -0.238 0.000 0.919 246 D CB 1.608 42.312 40.800 -0.160 0.000 1.152 246 D HN 0.499 nan 8.370 nan 0.000 0.552 247 C N 2.884 122.024 119.300 -0.267 0.000 2.446 247 C HA 0.295 4.756 4.460 0.002 0.000 0.279 247 C C 1.717 176.656 174.990 -0.086 0.000 1.366 247 C CA 0.525 59.447 59.018 -0.159 0.000 1.763 247 C CB -1.271 26.348 27.740 -0.201 0.000 1.929 247 C HN 0.901 nan 8.230 nan 0.000 0.509 248 A N 1.343 124.060 122.820 -0.172 0.000 2.704 248 A HA -0.240 4.081 4.320 0.002 0.000 0.299 248 A C 1.649 179.012 177.584 -0.367 0.000 1.507 248 A CA 0.967 52.895 52.037 -0.182 0.000 0.776 248 A CB -1.904 17.032 19.000 -0.107 0.000 1.027 248 A HN 1.077 nan 8.150 nan 0.000 0.475 249 S N -0.963 114.413 115.700 -0.539 0.000 2.440 249 S HA -0.150 4.321 4.470 0.002 0.000 0.238 249 S C 1.693 175.723 174.600 -0.950 0.000 1.010 249 S CA 1.613 59.085 58.200 -1.214 0.000 0.972 249 S CB -0.519 62.272 63.200 -0.681 0.000 0.774 249 S HN 1.064 nan 8.310 nan 0.000 0.501 250 S N 1.753 117.172 115.700 -0.469 0.000 2.442 250 S HA -0.066 4.405 4.470 0.002 0.000 0.236 250 S C 1.687 176.110 174.600 -0.295 0.000 1.007 250 S CA 1.107 59.134 58.200 -0.288 0.000 0.965 250 S CB -0.323 62.775 63.200 -0.171 0.000 0.773 250 S HN 0.689 nan 8.310 nan 0.000 0.504 251 E N 0.179 120.129 120.200 -0.418 0.000 2.358 251 E HA -0.044 4.307 4.350 0.002 0.000 0.195 251 E C 0.422 176.705 176.600 -0.527 0.000 1.010 251 E CA 0.612 56.798 56.400 -0.358 0.000 0.856 251 E CB 0.068 29.616 29.700 -0.254 0.000 0.795 251 E HN 0.803 nan 8.360 nan 0.000 0.504 252 F N -1.944 117.691 119.950 -0.524 0.000 2.814 252 F HA 0.350 4.878 4.527 0.002 0.000 0.326 252 F C -0.384 175.237 175.800 -0.298 0.000 1.159 252 F CA -1.209 56.431 58.000 -0.601 0.000 1.234 252 F CB -0.303 38.214 39.000 -0.804 0.000 1.016 252 F HN -0.260 nan 8.300 nan 0.000 0.510 253 F N 3.523 123.210 119.950 -0.438 0.000 2.334 253 F HA 0.651 5.179 4.527 0.002 0.000 0.367 253 F C -0.567 175.013 175.800 -0.366 0.000 1.115 253 F CA -0.997 56.686 58.000 -0.528 0.000 1.116 253 F CB 0.611 39.283 39.000 -0.548 0.000 1.230 253 F HN -0.003 nan 8.300 nan 0.000 0.484 254 K N 5.127 125.065 120.400 -0.770 0.000 2.427 254 K HA 0.255 4.576 4.320 0.002 0.000 0.252 254 K C -0.805 175.546 176.600 -0.415 0.000 0.931 254 K CA -0.903 55.059 56.287 -0.543 0.000 0.793 254 K CB 1.766 34.049 32.500 -0.361 0.000 1.211 254 K HN 0.523 nan 8.250 nan 0.000 0.426 255 D N 1.599 121.818 120.400 -0.303 0.000 2.708 255 D HA -0.190 4.451 4.640 0.002 0.000 0.236 255 D C 0.679 176.831 176.300 -0.247 0.000 1.146 255 D CA 1.676 55.586 54.000 -0.150 0.000 0.662 255 D CB -0.776 40.076 40.800 0.087 0.000 1.059 255 D HN 1.128 nan 8.370 nan 0.000 0.428 256 G N -0.630 107.788 108.800 -0.636 0.000 2.166 256 G HA2 -0.356 3.605 3.960 0.002 0.000 0.260 256 G HA3 -0.356 3.605 3.960 0.002 0.000 0.260 256 G C 0.382 175.167 174.900 -0.191 0.000 0.986 256 G CA 1.155 46.010 45.100 -0.409 0.000 0.683 256 G HN 0.432 nan 8.290 nan 0.000 0.527 257 K N -1.138 119.045 120.400 -0.361 0.000 2.352 257 K HA 0.635 4.956 4.320 0.002 0.000 0.240 257 K C -1.155 175.296 176.600 -0.250 0.000 1.017 257 K CA -0.910 55.363 56.287 -0.023 0.000 0.851 257 K CB 1.450 34.129 32.500 0.299 0.000 1.261 257 K HN 0.083 nan 8.250 nan 0.000 0.451 258 Y N 0.444 120.848 120.300 0.173 0.000 2.328 258 Y HA 0.139 4.690 4.550 0.002 0.000 0.333 258 Y C -0.213 175.629 175.900 -0.098 0.000 0.958 258 Y CA -0.852 57.352 58.100 0.173 0.000 1.167 258 Y CB 1.399 40.061 38.460 0.336 0.000 1.151 258 Y HN 0.451 nan 8.280 nan 0.000 0.470 259 D N 4.085 124.318 120.400 -0.279 0.000 2.467 259 D HA 0.201 4.842 4.640 0.002 0.000 0.220 259 D C 0.260 176.421 176.300 -0.231 0.000 1.103 259 D CA -0.092 53.565 54.000 -0.572 0.000 0.886 259 D CB 0.751 40.814 40.800 -1.229 0.000 1.025 259 D HN 0.636 nan 8.370 nan 0.000 0.514 260 L N 2.385 123.482 121.223 -0.209 0.000 2.675 260 L HA 0.077 4.418 4.340 0.002 0.000 0.238 260 L C 0.702 177.526 176.870 -0.077 0.000 1.155 260 L CA 0.481 55.149 54.840 -0.286 0.000 0.881 260 L CB -0.029 41.893 42.059 -0.229 0.000 1.008 260 L HN 0.316 nan 8.230 nan 0.000 0.443 261 D N -1.077 119.333 120.400 0.017 0.000 2.837 261 D HA 0.013 4.655 4.640 0.002 0.000 0.340 261 D C 1.310 177.632 176.300 0.035 0.000 1.451 261 D CA -0.446 53.565 54.000 0.018 0.000 0.798 261 D CB 0.127 40.957 40.800 0.050 0.000 1.169 261 D HN 0.222 nan 8.370 nan 0.000 0.449 262 F N 0.110 120.016 119.950 -0.074 0.000 2.333 262 F HA 0.092 4.620 4.527 0.002 0.000 0.300 262 F C 1.461 177.272 175.800 0.019 0.000 1.083 262 F CA 0.618 58.599 58.000 -0.031 0.000 1.395 262 F CB -0.188 38.805 39.000 -0.011 0.000 1.056 262 F HN -0.133 nan 8.300 nan 0.000 0.529 263 K N 0.566 120.468 120.400 -0.829 0.000 2.525 263 K HA -0.073 4.248 4.320 0.002 0.000 0.192 263 K C 0.039 176.500 176.600 -0.230 0.000 1.029 263 K CA 0.254 56.180 56.287 -0.601 0.000 1.029 263 K CB -0.435 31.673 32.500 -0.653 0.000 0.814 263 K HN 0.232 nan 8.250 nan 0.000 0.503 264 N N 1.220 119.843 118.700 -0.129 0.000 2.437 264 N HA 0.070 4.811 4.740 0.002 0.000 0.259 264 N C -1.776 173.749 175.510 0.025 0.000 0.983 264 N CA -2.203 50.826 53.050 -0.036 0.000 0.937 264 N CB 1.280 39.764 38.487 -0.006 0.000 1.122 264 N HN -0.198 nan 8.380 nan 0.000 0.499 265 P HA -0.108 nan 4.420 nan 0.000 0.219 265 P C -0.420 176.920 177.300 0.068 0.000 1.146 265 P CA 1.142 64.271 63.100 0.048 0.000 0.808 265 P CB 0.342 32.058 31.700 0.028 0.000 0.779 266 N N -0.152 118.583 118.700 0.058 0.000 2.453 266 N HA 0.050 4.791 4.740 0.002 0.000 0.270 266 N C 0.036 175.596 175.510 0.083 0.000 1.195 266 N CA -0.010 53.075 53.050 0.058 0.000 0.902 266 N CB 0.188 38.694 38.487 0.033 0.000 1.186 266 N HN 0.029 nan 8.380 nan 0.000 0.510 267 S N 1.091 116.877 115.700 0.142 0.000 2.552 267 S HA -0.097 4.374 4.470 0.002 0.000 0.289 267 S C 0.113 174.830 174.600 0.196 0.000 1.304 267 S CA -0.173 58.157 58.200 0.216 0.000 1.063 267 S CB 0.440 63.861 63.200 0.367 0.000 0.848 267 S HN 0.197 nan 8.310 nan 0.000 0.499 268 D N 3.735 124.225 120.400 0.150 0.000 2.342 268 D HA 0.105 4.746 4.640 0.002 0.000 0.260 268 D C 0.966 177.228 176.300 -0.062 0.000 1.278 268 D CA 0.125 54.148 54.000 0.038 0.000 0.910 268 D CB 0.567 41.393 40.800 0.043 0.000 1.079 268 D HN 0.600 nan 8.370 nan 0.000 0.496 269 K N 1.235 121.406 120.400 -0.382 0.000 2.211 269 K HA -0.084 4.237 4.320 0.002 0.000 0.204 269 K C 1.678 177.903 176.600 -0.624 0.000 1.047 269 K CA 0.749 56.385 56.287 -1.085 0.000 0.935 269 K CB 0.187 32.095 32.500 -0.987 0.000 0.728 269 K HN 0.224 nan 8.250 nan 0.000 0.452 270 S N 0.821 116.365 115.700 -0.259 0.000 2.555 270 S HA -0.006 4.465 4.470 0.002 0.000 0.230 270 S C 1.101 175.703 174.600 0.004 0.000 0.978 270 S CA 0.833 58.966 58.200 -0.111 0.000 0.934 270 S CB 0.083 63.241 63.200 -0.070 0.000 0.766 270 S HN 0.274 nan 8.310 nan 0.000 0.533 271 K N -0.302 120.144 120.400 0.077 0.000 2.358 271 K HA 0.083 4.404 4.320 0.002 0.000 0.197 271 K C -0.617 176.183 176.600 0.333 0.000 1.025 271 K CA -0.253 56.141 56.287 0.178 0.000 1.104 271 K CB 0.270 32.870 32.500 0.167 0.000 0.855 271 K HN 0.242 nan 8.250 nan 0.000 0.531 272 W N 2.220 123.550 121.300 0.050 0.000 2.210 272 W HA 0.155 4.816 4.660 0.002 0.000 0.330 272 W C 0.357 176.934 176.519 0.097 0.000 1.334 272 W CA -0.663 56.730 57.345 0.079 0.000 1.227 272 W CB -0.088 29.410 29.460 0.063 0.000 1.178 272 W HN -0.081 nan 8.180 nan 0.000 0.560 273 L N 2.870 124.296 121.223 0.338 0.000 2.352 273 L HA 0.526 4.867 4.340 0.002 0.000 0.269 273 L C 1.049 178.126 176.870 0.345 0.000 1.034 273 L CA -0.978 54.022 54.840 0.265 0.000 0.806 273 L CB 1.124 43.283 42.059 0.167 0.000 1.244 273 L HN 0.413 nan 8.230 nan 0.000 0.447 274 T N -2.019 112.691 114.554 0.260 0.000 2.824 274 T HA 0.273 4.624 4.350 0.002 0.000 0.277 274 T C 1.251 176.118 174.700 0.278 0.000 0.975 274 T CA -0.096 62.169 62.100 0.275 0.000 0.966 274 T CB 1.358 70.321 68.868 0.158 0.000 1.054 274 T HN 0.679 nan 8.240 nan 0.000 0.533 275 G N 0.896 109.842 108.800 0.243 0.000 2.514 275 G HA2 -0.099 3.862 3.960 0.002 0.000 0.217 275 G HA3 -0.099 3.862 3.960 0.002 0.000 0.217 275 G C -0.884 174.023 174.900 0.011 0.000 1.198 275 G CA 0.758 45.892 45.100 0.057 0.000 0.780 275 G HN 0.640 nan 8.290 nan 0.000 0.565 276 P HA -0.081 nan 4.420 nan 0.000 0.216 276 P C 1.979 179.362 177.300 0.138 0.000 1.150 276 P CA 1.312 64.484 63.100 0.121 0.000 0.837 276 P CB -0.041 31.651 31.700 -0.015 0.000 0.786 277 Q N -1.131 118.722 119.800 0.090 0.000 2.050 277 Q HA -0.156 4.186 4.340 0.002 0.000 0.202 277 Q C 2.093 178.085 176.000 -0.014 0.000 0.980 277 Q CA 1.062 56.902 55.803 0.063 0.000 0.840 277 Q CB -0.880 27.904 28.738 0.075 0.000 0.898 277 Q HN 0.171 nan 8.270 nan 0.000 0.424 278 L N 0.845 122.031 121.223 -0.062 0.000 2.046 278 L HA -0.108 4.233 4.340 0.002 0.000 0.208 278 L C 2.169 178.721 176.870 -0.531 0.000 1.077 278 L CA 2.010 56.651 54.840 -0.332 0.000 0.747 278 L CB -0.850 40.965 42.059 -0.408 0.000 0.896 278 L HN 0.127 nan 8.230 nan 0.000 0.432 279 A N -0.772 121.957 122.820 -0.152 0.000 1.908 279 A HA -0.249 4.072 4.320 0.002 0.000 0.218 279 A C 2.027 179.637 177.584 0.043 0.000 1.181 279 A CA 1.993 53.973 52.037 -0.096 0.000 0.627 279 A CB -0.867 18.317 19.000 0.307 0.000 0.818 279 A HN 0.552 nan 8.150 nan 0.000 0.445 280 D N -0.437 120.045 120.400 0.137 0.000 2.144 280 D HA -0.130 4.511 4.640 0.002 0.000 0.199 280 D C 1.890 178.256 176.300 0.110 0.000 0.984 280 D CA 1.152 55.280 54.000 0.214 0.000 0.834 280 D CB -0.304 40.579 40.800 0.139 0.000 0.955 280 D HN 0.486 nan 8.370 nan 0.000 0.465 281 L N -0.084 121.094 121.223 -0.075 0.000 2.046 281 L HA -0.228 4.113 4.340 0.002 0.000 0.208 281 L C 2.233 179.089 176.870 -0.023 0.000 1.077 281 L CA 1.200 55.981 54.840 -0.098 0.000 0.747 281 L CB -0.207 41.706 42.059 -0.243 0.000 0.896 281 L HN -0.030 nan 8.230 nan 0.000 0.432 282 Y N -0.553 119.680 120.300 -0.111 0.000 2.181 282 Y HA -0.259 4.293 4.550 0.002 0.000 0.288 282 Y C 2.815 178.725 175.900 0.017 0.000 1.146 282 Y CA 1.190 59.200 58.100 -0.149 0.000 1.164 282 Y CB -1.081 37.103 38.460 -0.461 0.000 0.982 282 Y HN 0.304 nan 8.280 nan 0.000 0.515 283 H N -0.824 118.428 119.070 0.303 0.000 2.352 283 H HA -0.114 4.443 4.556 0.002 0.000 0.299 283 H C 2.329 177.748 175.328 0.152 0.000 1.097 283 H CA 1.611 57.802 56.048 0.238 0.000 1.311 283 H CB -0.317 29.567 29.762 0.203 0.000 1.377 283 H HN 0.261 nan 8.280 nan 0.000 0.504 284 S N 0.657 116.505 115.700 0.248 0.000 2.356 284 S HA -0.099 4.372 4.470 0.002 0.000 0.223 284 S C 2.535 177.236 174.600 0.168 0.000 1.032 284 S CA 0.786 59.083 58.200 0.162 0.000 1.005 284 S CB -0.339 62.935 63.200 0.123 0.000 0.867 284 S HN 0.240 nan 8.310 nan 0.000 0.449 285 L N 0.776 122.129 121.223 0.218 0.000 2.017 285 L HA -0.100 4.242 4.340 0.002 0.000 0.208 285 L C 2.538 179.582 176.870 0.290 0.000 1.073 285 L CA 1.219 56.247 54.840 0.313 0.000 0.745 285 L CB -0.545 41.689 42.059 0.292 0.000 0.894 285 L HN 0.318 nan 8.230 nan 0.000 0.432 286 M N -0.611 119.118 119.600 0.215 0.000 2.267 286 M HA -0.235 4.246 4.480 0.002 0.000 0.263 286 M C 2.257 178.632 176.300 0.125 0.000 1.063 286 M CA 1.625 57.025 55.300 0.167 0.000 1.090 286 M CB -0.257 32.434 32.600 0.151 0.000 1.392 286 M HN 0.113 nan 8.290 nan 0.000 0.422 287 K N 0.111 120.576 120.400 0.108 0.000 2.243 287 K HA -0.026 4.295 4.320 0.002 0.000 0.201 287 K C 1.812 178.394 176.600 -0.031 0.000 1.051 287 K CA 0.776 57.092 56.287 0.047 0.000 0.970 287 K CB 0.284 32.814 32.500 0.051 0.000 0.755 287 K HN 0.274 nan 8.250 nan 0.000 0.465 288 R N -1.168 119.273 120.500 -0.098 0.000 2.223 288 R HA 0.086 4.427 4.340 0.002 0.000 0.198 288 R C -0.133 175.799 176.300 -0.612 0.000 0.984 288 R CA 0.379 56.245 56.100 -0.390 0.000 1.018 288 R CB 0.385 30.339 30.300 -0.577 0.000 0.945 288 R HN 0.023 nan 8.270 nan 0.000 0.479 289 Y N -0.032 120.303 120.300 0.058 0.000 2.570 289 Y HA 0.303 4.854 4.550 0.002 0.000 0.345 289 Y C -1.985 173.946 175.900 0.052 0.000 1.014 289 Y CA -3.165 54.969 58.100 0.057 0.000 1.063 289 Y CB 1.212 39.716 38.460 0.073 0.000 1.272 289 Y HN -0.169 nan 8.280 nan 0.000 0.477 290 P HA 0.135 nan 4.420 nan 0.000 0.238 290 P C -0.489 176.880 177.300 0.116 0.000 1.714 290 P CA 0.578 63.753 63.100 0.126 0.000 0.908 290 P CB -0.561 31.198 31.700 0.099 0.000 1.893 291 I N 1.356 122.005 120.570 0.131 0.000 2.396 291 I HA 0.002 4.174 4.170 0.002 0.000 0.289 291 I C 1.684 177.853 176.117 0.087 0.000 1.056 291 I CA -0.266 61.094 61.300 0.099 0.000 1.365 291 I CB 1.503 39.561 38.000 0.095 0.000 1.407 291 I HN -0.045 nan 8.210 nan 0.000 0.509 292 V N 1.637 121.613 119.914 0.104 0.000 3.528 292 V HA 0.340 4.462 4.120 0.002 0.000 0.294 292 V C 0.350 176.555 176.094 0.186 0.000 1.404 292 V CA -0.040 62.356 62.300 0.161 0.000 1.065 292 V CB 0.296 32.268 31.823 0.249 0.000 0.904 292 V HN 0.653 nan 8.190 nan 0.000 0.435 293 S N 0.044 115.811 115.700 0.111 0.000 2.543 293 S HA 0.761 5.232 4.470 0.002 0.000 0.273 293 S C -1.396 173.171 174.600 -0.054 0.000 1.152 293 S CA -0.483 57.745 58.200 0.046 0.000 0.910 293 S CB 1.693 64.917 63.200 0.040 0.000 1.105 293 S HN 0.342 nan 8.310 nan 0.000 0.465 294 I N 3.318 123.822 120.570 -0.110 0.000 2.468 294 I HA 0.412 4.583 4.170 0.002 0.000 0.285 294 I C -0.275 175.712 176.117 -0.217 0.000 1.039 294 I CA -0.478 60.690 61.300 -0.221 0.000 1.074 294 I CB 1.941 39.756 38.000 -0.309 0.000 1.228 294 I HN 0.626 nan 8.210 nan 0.000 0.436 295 E N 5.639 125.699 120.200 -0.232 0.000 2.204 295 E HA 0.160 4.511 4.350 0.002 0.000 0.276 295 E C -0.731 175.740 176.600 -0.215 0.000 0.974 295 E CA -0.456 55.850 56.400 -0.157 0.000 0.815 295 E CB 0.948 30.573 29.700 -0.125 0.000 1.119 295 E HN 0.488 nan 8.360 nan 0.000 0.393 296 D N 4.040 124.402 120.400 -0.063 0.000 2.704 296 D HA -0.154 4.487 4.640 0.002 0.000 0.232 296 D C -1.767 174.209 176.300 -0.540 0.000 1.183 296 D CA 0.444 54.387 54.000 -0.094 0.000 0.647 296 D CB -0.432 40.354 40.800 -0.024 0.000 1.013 296 D HN 0.468 nan 8.370 nan 0.000 0.415 297 P HA -0.136 nan 4.420 nan 0.000 0.220 297 P C 0.346 176.698 177.300 -1.579 0.000 1.148 297 P CA 1.078 63.382 63.100 -1.326 0.000 0.803 297 P CB 0.240 31.011 31.700 -1.548 0.000 0.782 298 F N -0.799 118.584 119.950 -0.945 0.000 2.640 298 F HA 0.607 5.135 4.527 0.002 0.000 0.324 298 F C 0.658 176.368 175.800 -0.151 0.000 1.077 298 F CA -1.656 55.974 58.000 -0.617 0.000 0.965 298 F CB 0.253 38.782 39.000 -0.785 0.000 1.351 298 F HN -0.213 nan 8.300 nan 0.000 0.487 299 A N 0.496 123.353 122.820 0.062 0.000 2.577 299 A HA 0.076 4.398 4.320 0.002 0.000 0.233 299 A C 1.354 178.924 177.584 -0.024 0.000 1.076 299 A CA 0.327 52.218 52.037 -0.243 0.000 0.767 299 A CB -0.175 18.141 19.000 -1.139 0.000 1.017 299 A HN 0.948 nan 8.150 nan 0.000 0.511 300 E N -0.230 119.889 120.200 -0.136 0.000 2.409 300 E HA -0.137 4.214 4.350 0.002 0.000 0.198 300 E C -0.453 175.933 176.600 -0.357 0.000 1.024 300 E CA 1.394 57.684 56.400 -0.184 0.000 0.861 300 E CB 0.022 29.657 29.700 -0.108 0.000 0.788 300 E HN 0.633 nan 8.360 nan 0.000 0.521 301 D N 0.574 120.776 120.400 -0.331 0.000 2.562 301 D HA 0.013 4.654 4.640 0.002 0.000 0.246 301 D C -0.550 175.564 176.300 -0.310 0.000 1.347 301 D CA -0.059 53.720 54.000 -0.369 0.000 0.800 301 D CB 0.436 41.244 40.800 0.015 0.000 1.111 301 D HN 0.022 nan 8.370 nan 0.000 0.508 302 D N -0.033 120.203 120.400 -0.273 0.000 2.943 302 D HA 0.047 4.688 4.640 0.002 0.000 0.249 302 D C 1.045 177.431 176.300 0.143 0.000 1.231 302 D CA -0.509 53.471 54.000 -0.033 0.000 0.979 302 D CB -0.340 40.396 40.800 -0.108 0.000 1.053 302 D HN 0.077 nan 8.370 nan 0.000 0.504 303 W N 0.838 122.219 121.300 0.134 0.000 2.305 303 W HA -0.182 4.479 4.660 0.001 0.000 0.308 303 W C 2.110 178.735 176.519 0.177 0.000 1.226 303 W CA 0.821 58.232 57.345 0.111 0.000 1.253 303 W CB -0.179 29.291 29.460 0.018 0.000 1.146 303 W HN 0.299 nan 8.180 nan 0.000 0.507 304 E N -0.013 120.395 120.200 0.347 0.000 2.085 304 E HA -0.255 4.096 4.350 0.002 0.000 0.194 304 E C 2.345 179.034 176.600 0.148 0.000 0.994 304 E CA 1.394 57.928 56.400 0.224 0.000 0.801 304 E CB -0.536 29.257 29.700 0.155 0.000 0.743 304 E HN 0.299 nan 8.360 nan 0.000 0.453 305 A N 0.665 123.505 122.820 0.032 0.000 1.908 305 A HA -0.191 4.130 4.320 0.002 0.000 0.218 305 A C 1.729 179.027 177.584 -0.477 0.000 1.181 305 A CA 1.372 53.160 52.037 -0.415 0.000 0.627 305 A CB -0.968 17.624 19.000 -0.680 0.000 0.818 305 A HN 0.325 nan 8.150 nan 0.000 0.445 306 W N 0.426 121.637 121.300 -0.147 0.000 2.354 306 W HA -0.109 4.552 4.660 0.002 0.000 0.315 306 W C 2.908 179.573 176.519 0.244 0.000 1.206 306 W CA 1.680 59.130 57.345 0.176 0.000 1.290 306 W CB -0.910 28.666 29.460 0.193 0.000 1.152 306 W HN 0.251 nan 8.180 nan 0.000 0.489 307 S N -0.970 115.008 115.700 0.464 0.000 2.374 307 S HA -0.331 4.140 4.470 0.002 0.000 0.227 307 S C 1.520 176.327 174.600 0.345 0.000 1.037 307 S CA 1.935 60.358 58.200 0.372 0.000 1.024 307 S CB -0.817 62.558 63.200 0.292 0.000 0.861 307 S HN 0.407 nan 8.310 nan 0.000 0.456 308 H N 0.686 119.873 119.070 0.195 0.000 2.290 308 H HA -0.108 4.449 4.556 0.002 0.000 0.298 308 H C 1.853 177.331 175.328 0.251 0.000 1.087 308 H CA 1.988 58.135 56.048 0.164 0.000 1.291 308 H CB -0.650 29.158 29.762 0.077 0.000 1.369 308 H HN 0.349 nan 8.280 nan 0.000 0.492 309 F N -0.048 119.914 119.950 0.019 0.000 2.134 309 F HA -0.149 4.379 4.527 0.002 0.000 0.299 309 F C 2.124 177.991 175.800 0.111 0.000 1.097 309 F CA 1.253 59.291 58.000 0.064 0.000 1.264 309 F CB -1.010 38.172 39.000 0.303 0.000 1.001 309 F HN 0.261 nan 8.300 nan 0.000 0.479 310 F N 1.458 121.413 119.950 0.007 0.000 2.202 310 F HA -0.183 4.345 4.527 0.002 0.000 0.301 310 F C 2.210 177.933 175.800 -0.129 0.000 1.082 310 F CA 1.663 59.598 58.000 -0.107 0.000 1.313 310 F CB -0.543 38.497 39.000 0.067 0.000 1.024 310 F HN -0.093 nan 8.300 nan 0.000 0.495 311 K N -1.002 119.380 120.400 -0.031 0.000 2.160 311 K HA -0.173 4.148 4.320 0.002 0.000 0.206 311 K C 1.436 177.911 176.600 -0.209 0.000 1.047 311 K CA 1.899 58.132 56.287 -0.089 0.000 0.930 311 K CB -0.493 31.994 32.500 -0.022 0.000 0.720 311 K HN 0.440 nan 8.250 nan 0.000 0.450 312 T N -3.844 110.563 114.554 -0.244 0.000 3.170 312 T HA 0.430 4.781 4.350 0.002 0.000 0.288 312 T C 1.420 175.990 174.700 -0.216 0.000 0.992 312 T CA 0.117 62.101 62.100 -0.193 0.000 0.909 312 T CB 0.699 69.500 68.868 -0.113 0.000 1.133 312 T HN 0.081 nan 8.240 nan 0.000 0.530 313 A N 2.358 124.835 122.820 -0.571 0.000 1.848 313 A HA 0.349 4.670 4.320 0.002 0.000 0.217 313 A C 2.413 179.755 177.584 -0.403 0.000 1.220 313 A CA 2.196 53.749 52.037 -0.807 0.000 0.645 313 A CB -1.491 16.946 19.000 -0.938 0.000 0.842 313 A HN 1.689 nan 8.150 nan 0.000 0.451 314 G N -1.707 106.853 108.800 -0.400 0.000 2.195 314 G HA2 -0.198 3.763 3.960 0.002 0.000 0.246 314 G HA3 -0.198 3.763 3.960 0.002 0.000 0.246 314 G C 0.322 175.092 174.900 -0.216 0.000 0.984 314 G CA 0.660 45.607 45.100 -0.254 0.000 0.633 314 G HN 1.706 nan 8.290 nan 0.000 0.525 315 I N -3.007 117.420 120.570 -0.238 0.000 3.174 315 I HA 0.737 4.908 4.170 0.002 0.000 0.313 315 I C 0.065 176.067 176.117 -0.191 0.000 1.155 315 I CA -1.460 59.738 61.300 -0.170 0.000 0.977 315 I CB 1.568 39.524 38.000 -0.074 0.000 1.248 315 I HN 0.072 nan 8.210 nan 0.000 0.453 316 Q N 2.400 122.101 119.800 -0.165 0.000 2.263 316 Q HA 0.193 4.534 4.340 0.002 0.000 0.289 316 Q C -1.312 174.660 176.000 -0.047 0.000 1.061 316 Q CA 0.093 55.809 55.803 -0.144 0.000 0.927 316 Q CB 0.615 29.342 28.738 -0.019 0.000 1.154 316 Q HN 0.495 nan 8.270 nan 0.000 0.378 317 I N 5.977 126.547 120.570 0.001 0.000 2.354 317 I HA 0.226 4.397 4.170 0.002 0.000 0.286 317 I C -0.465 175.654 176.117 0.003 0.000 1.007 317 I CA -0.611 60.719 61.300 0.049 0.000 1.167 317 I CB 1.171 39.306 38.000 0.224 0.000 1.320 317 I HN 0.425 nan 8.210 nan 0.000 0.458 318 V N 5.566 125.481 119.914 0.001 0.000 2.465 318 V HA 0.618 4.739 4.120 0.002 0.000 0.279 318 V C 0.681 176.851 176.094 0.126 0.000 1.045 318 V CA -0.712 61.584 62.300 -0.007 0.000 0.938 318 V CB 1.421 33.208 31.823 -0.059 0.000 0.986 318 V HN 0.821 nan 8.190 nan 0.000 0.467 319 A N 2.829 125.690 122.820 0.069 0.000 2.276 319 A HA 0.621 4.942 4.320 0.002 0.000 0.316 319 A C 0.181 177.788 177.584 0.038 0.000 1.229 319 A CA -0.294 51.775 52.037 0.054 0.000 0.851 319 A CB 0.972 19.907 19.000 -0.108 0.000 1.165 319 A HN 0.889 nan 8.150 nan 0.000 0.513 320 D N 0.854 121.281 120.400 0.044 0.000 3.136 320 D HA -0.005 4.636 4.640 0.002 0.000 0.254 320 D C 0.660 176.953 176.300 -0.011 0.000 1.563 320 D CA 0.594 54.603 54.000 0.015 0.000 1.225 320 D CB 0.225 41.033 40.800 0.014 0.000 1.079 320 D HN 0.389 nan 8.370 nan 0.000 0.314 321 D N 0.339 120.731 120.400 -0.013 0.000 2.264 321 D HA -0.082 4.559 4.640 0.002 0.000 0.208 321 D C 2.050 178.306 176.300 -0.073 0.000 0.966 321 D CA 0.254 54.234 54.000 -0.032 0.000 0.864 321 D CB 0.124 40.900 40.800 -0.039 0.000 0.933 321 D HN 0.178 nan 8.370 nan 0.000 0.499 322 L N 0.814 121.934 121.223 -0.171 0.000 2.093 322 L HA -0.121 4.220 4.340 0.002 0.000 0.208 322 L C 2.159 178.874 176.870 -0.257 0.000 1.085 322 L CA 1.795 56.382 54.840 -0.423 0.000 0.755 322 L CB -0.481 41.020 42.059 -0.930 0.000 0.904 322 L HN 0.059 nan 8.230 nan 0.000 0.435 323 T N -4.320 110.157 114.554 -0.128 0.000 2.990 323 T HA 0.114 4.465 4.350 0.002 0.000 0.249 323 T C 0.960 175.657 174.700 -0.006 0.000 1.039 323 T CA 0.408 62.491 62.100 -0.029 0.000 1.036 323 T CB -0.527 68.351 68.868 0.017 0.000 0.994 323 T HN 0.558 nan 8.240 nan 0.000 0.489 324 V N 0.763 120.676 119.914 -0.001 0.000 5.257 324 V HA -0.267 3.854 4.120 0.002 0.000 0.265 324 V C 0.419 176.515 176.094 0.004 0.000 0.646 324 V CA 0.828 63.135 62.300 0.011 0.000 0.650 324 V CB -3.546 28.301 31.823 0.039 0.000 0.424 324 V HN 0.757 nan 8.190 nan 0.000 0.862 325 T N -1.236 113.317 114.554 -0.001 0.000 3.897 325 T HA -0.272 4.079 4.350 0.002 0.000 0.353 325 T C 0.250 174.935 174.700 -0.025 0.000 0.758 325 T CA 1.575 63.667 62.100 -0.012 0.000 1.883 325 T CB -1.571 67.295 68.868 -0.003 0.000 1.849 325 T HN 1.315 nan 8.240 nan 0.000 0.791 326 N N 0.683 119.365 118.700 -0.030 0.000 2.446 326 N HA 0.309 5.050 4.740 0.002 0.000 0.265 326 N C -1.816 173.651 175.510 -0.070 0.000 0.975 326 N CA -2.356 50.670 53.050 -0.041 0.000 0.928 326 N CB 2.129 40.599 38.487 -0.028 0.000 1.160 326 N HN -0.084 nan 8.380 nan 0.000 0.495 327 P HA -0.163 nan 4.420 nan 0.000 0.217 327 P C 0.842 178.068 177.300 -0.124 0.000 1.151 327 P CA 1.631 64.661 63.100 -0.116 0.000 0.849 327 P CB 0.475 32.116 31.700 -0.098 0.000 0.787 328 K N -0.596 119.745 120.400 -0.099 0.000 2.026 328 K HA -0.102 4.219 4.320 0.002 0.000 0.208 328 K C 2.228 178.760 176.600 -0.113 0.000 1.048 328 K CA 1.304 57.528 56.287 -0.105 0.000 0.929 328 K CB -0.272 32.175 32.500 -0.088 0.000 0.713 328 K HN 0.113 nan 8.250 nan 0.000 0.439 329 R N 0.489 120.942 120.500 -0.078 0.000 2.148 329 R HA 0.024 4.365 4.340 0.002 0.000 0.223 329 R C 2.279 178.573 176.300 -0.009 0.000 1.088 329 R CA 0.792 56.884 56.100 -0.013 0.000 0.985 329 R CB -0.185 30.131 30.300 0.026 0.000 0.880 329 R HN 0.201 nan 8.270 nan 0.000 0.451 330 I N 0.590 121.099 120.570 -0.102 0.000 2.315 330 I HA -0.219 3.952 4.170 0.002 0.000 0.248 330 I C 2.561 178.494 176.117 -0.306 0.000 1.117 330 I CA 1.032 62.199 61.300 -0.222 0.000 1.404 330 I CB -0.339 37.476 38.000 -0.309 0.000 1.071 330 I HN 0.151 nan 8.210 nan 0.000 0.419 331 A N 0.483 123.153 122.820 -0.249 0.000 1.902 331 A HA -0.207 4.114 4.320 0.002 0.000 0.217 331 A C 2.381 179.820 177.584 -0.241 0.000 1.181 331 A CA 2.458 54.347 52.037 -0.246 0.000 0.623 331 A CB -1.084 17.800 19.000 -0.194 0.000 0.818 331 A HN 0.375 nan 8.150 nan 0.000 0.443 332 T N 0.339 114.734 114.554 -0.264 0.000 2.746 332 T HA -0.032 4.319 4.350 0.002 0.000 0.267 332 T C 2.218 176.687 174.700 -0.384 0.000 1.039 332 T CA 1.619 63.461 62.100 -0.430 0.000 1.142 332 T CB -0.465 67.991 68.868 -0.688 0.000 0.866 332 T HN 0.604 nan 8.240 nan 0.000 0.444 333 A N 1.023 123.778 122.820 -0.107 0.000 1.933 333 A HA -0.010 4.311 4.320 0.002 0.000 0.218 333 A C 2.278 179.971 177.584 0.181 0.000 1.175 333 A CA 1.164 53.333 52.037 0.220 0.000 0.628 333 A CB -0.740 18.530 19.000 0.450 0.000 0.814 333 A HN 0.539 nan 8.150 nan 0.000 0.444 334 I N -0.792 119.771 120.570 -0.012 0.000 2.202 334 I HA -0.193 3.978 4.170 0.002 0.000 0.242 334 I C 2.614 178.730 176.117 -0.002 0.000 1.091 334 I CA 1.465 62.760 61.300 -0.008 0.000 1.368 334 I CB -0.330 37.494 38.000 -0.293 0.000 1.058 334 I HN 0.369 nan 8.210 nan 0.000 0.410 335 E N 1.943 122.093 120.200 -0.083 0.000 2.110 335 E HA -0.221 4.130 4.350 0.002 0.000 0.193 335 E C 1.820 178.393 176.600 -0.045 0.000 0.988 335 E CA 1.442 57.796 56.400 -0.077 0.000 0.804 335 E CB 0.076 29.695 29.700 -0.134 0.000 0.745 335 E HN 0.459 nan 8.360 nan 0.000 0.458 336 K N 0.384 120.749 120.400 -0.059 0.000 2.444 336 K HA 0.039 4.360 4.320 0.002 0.000 0.193 336 K C 0.028 176.675 176.600 0.080 0.000 1.024 336 K CA 0.048 56.334 56.287 -0.001 0.000 1.077 336 K CB 0.182 32.660 32.500 -0.036 0.000 0.833 336 K HN 0.013 nan 8.250 nan 0.000 0.517 337 K N -0.313 120.126 120.400 0.065 0.000 3.257 337 K HA -0.239 4.082 4.320 0.002 0.000 0.270 337 K C 0.493 177.018 176.600 -0.125 0.000 0.984 337 K CA 0.213 56.495 56.287 -0.007 0.000 0.739 337 K CB -1.462 31.114 32.500 0.127 0.000 1.351 337 K HN 0.337 nan 8.250 nan 0.000 0.463 338 A N -0.133 122.671 122.820 -0.027 0.000 2.081 338 A HA 0.507 4.828 4.320 0.002 0.000 0.214 338 A C 0.848 178.411 177.584 -0.035 0.000 1.158 338 A CA 1.288 53.404 52.037 0.132 0.000 0.724 338 A CB 0.309 19.465 19.000 0.261 0.000 0.826 338 A HN 0.726 nan 8.150 nan 0.000 0.463 339 A N -0.672 121.810 122.820 -0.563 0.000 2.493 339 A HA 0.556 4.877 4.320 0.002 0.000 0.300 339 A C -1.341 175.434 177.584 -1.349 0.000 1.152 339 A CA 0.232 51.829 52.037 -0.733 0.000 0.643 339 A CB 0.235 19.028 19.000 -0.344 0.000 1.316 339 A HN 0.302 nan 8.150 nan 0.000 0.469 340 D N -1.498 118.261 120.400 -1.068 0.000 2.651 340 D HA 0.550 5.192 4.640 0.002 0.000 0.280 340 D C -0.312 175.512 176.300 -0.792 0.000 1.496 340 D CA 0.707 53.997 54.000 -1.184 0.000 0.792 340 D CB 0.521 41.251 40.800 -0.116 0.000 1.144 340 D HN 1.344 nan 8.370 nan 0.000 0.470 341 A N 0.212 122.530 122.820 -0.837 0.000 2.540 341 A HA 0.596 4.918 4.320 0.002 0.000 0.297 341 A C -1.967 175.585 177.584 -0.053 0.000 1.056 341 A CA -0.922 50.993 52.037 -0.203 0.000 0.700 341 A CB 1.401 20.375 19.000 -0.044 0.000 1.280 341 A HN 0.210 nan 8.150 nan 0.000 0.398 342 L N 2.221 123.555 121.223 0.184 0.000 2.295 342 L HA 0.767 5.108 4.340 0.002 0.000 0.285 342 L C -0.940 175.961 176.870 0.052 0.000 1.035 342 L CA -0.654 54.301 54.840 0.192 0.000 0.806 342 L CB 1.355 43.524 42.059 0.183 0.000 1.214 342 L HN 0.689 nan 8.230 nan 0.000 0.426 343 L N 5.888 127.133 121.223 0.037 0.000 2.260 343 L HA 0.408 4.749 4.340 0.002 0.000 0.289 343 L C -0.769 176.112 176.870 0.019 0.000 1.057 343 L CA 0.171 55.018 54.840 0.010 0.000 0.811 343 L CB 0.777 42.840 42.059 0.007 0.000 1.184 343 L HN 0.712 nan 8.230 nan 0.000 0.429 344 L N 6.266 127.499 121.223 0.017 0.000 2.261 344 L HA 0.390 4.732 4.340 0.002 0.000 0.289 344 L C -0.550 176.347 176.870 0.045 0.000 1.059 344 L CA -0.291 54.562 54.840 0.022 0.000 0.816 344 L CB 0.034 42.102 42.059 0.015 0.000 1.191 344 L HN 0.640 nan 8.230 nan 0.000 0.431 345 K N 4.409 124.832 120.400 0.039 0.000 2.464 345 K HA 0.159 4.480 4.320 0.002 0.000 0.252 345 K C 1.042 177.664 176.600 0.035 0.000 1.000 345 K CA -0.401 55.913 56.287 0.046 0.000 0.951 345 K CB 1.792 34.312 32.500 0.033 0.000 1.183 345 K HN 0.591 nan 8.250 nan 0.000 0.445 346 V N 0.368 120.312 119.914 0.050 0.000 2.380 346 V HA -0.335 3.786 4.120 0.002 0.000 0.251 346 V C 1.669 177.761 176.094 -0.003 0.000 1.063 346 V CA 2.103 64.420 62.300 0.028 0.000 1.055 346 V CB -0.562 31.280 31.823 0.032 0.000 0.657 346 V HN 0.876 nan 8.190 nan 0.000 0.455 347 N N 0.143 118.839 118.700 -0.006 0.000 2.521 347 N HA -0.120 4.621 4.740 0.002 0.000 0.188 347 N C 1.678 177.179 175.510 -0.015 0.000 1.146 347 N CA 1.111 54.149 53.050 -0.021 0.000 0.893 347 N CB -0.178 38.293 38.487 -0.027 0.000 0.975 347 N HN 0.725 nan 8.380 nan 0.000 0.451 348 Q N -0.313 119.484 119.800 -0.005 0.000 2.245 348 Q HA 0.055 4.396 4.340 0.002 0.000 0.201 348 Q C 1.314 177.311 176.000 -0.004 0.000 0.955 348 Q CA 0.724 56.525 55.803 -0.003 0.000 0.870 348 Q CB 0.227 28.967 28.738 0.003 0.000 0.945 348 Q HN 0.331 nan 8.270 nan 0.000 0.461 349 I N -1.727 118.839 120.570 -0.007 0.000 3.172 349 I HA 0.169 4.340 4.170 0.002 0.000 0.278 349 I C 1.215 177.323 176.117 -0.014 0.000 1.174 349 I CA 1.502 62.797 61.300 -0.009 0.000 1.445 349 I CB 0.753 38.747 38.000 -0.011 0.000 1.175 349 I HN 0.220 nan 8.210 nan 0.000 0.447 350 G N 0.018 108.807 108.800 -0.019 0.000 2.278 350 G HA2 -0.182 3.779 3.960 0.002 0.000 0.210 350 G HA3 -0.182 3.779 3.960 0.002 0.000 0.210 350 G C 0.557 175.441 174.900 -0.027 0.000 1.000 350 G CA 0.294 45.379 45.100 -0.025 0.000 0.635 350 G HN 0.732 nan 8.290 nan 0.000 0.495 351 T N -2.025 112.518 114.554 -0.019 0.000 2.896 351 T HA 0.673 5.024 4.350 0.002 0.000 0.297 351 T C 0.949 175.645 174.700 -0.007 0.000 1.108 351 T CA 0.069 62.161 62.100 -0.013 0.000 1.004 351 T CB 2.089 70.962 68.868 0.008 0.000 1.159 351 T HN 0.933 nan 8.240 nan 0.000 0.499 352 L N 1.755 122.975 121.223 -0.004 0.000 2.027 352 L HA 0.094 4.435 4.340 0.002 0.000 0.206 352 L C 2.572 179.471 176.870 0.047 0.000 1.074 352 L CA 2.008 56.867 54.840 0.033 0.000 0.745 352 L CB -1.292 40.800 42.059 0.055 0.000 0.898 352 L HN 0.849 nan 8.230 nan 0.000 0.433 353 S N -0.290 115.432 115.700 0.038 0.000 2.370 353 S HA -0.225 4.246 4.470 0.002 0.000 0.226 353 S C 1.786 176.396 174.600 0.016 0.000 1.033 353 S CA 1.695 59.913 58.200 0.030 0.000 1.011 353 S CB -0.368 62.850 63.200 0.030 0.000 0.852 353 S HN 0.564 nan 8.310 nan 0.000 0.457 354 E N 0.835 121.040 120.200 0.009 0.000 2.150 354 E HA -0.056 4.295 4.350 0.002 0.000 0.193 354 E C 2.237 178.832 176.600 -0.007 0.000 0.985 354 E CA 1.109 57.506 56.400 -0.005 0.000 0.814 354 E CB -0.097 29.597 29.700 -0.010 0.000 0.752 354 E HN 0.346 nan 8.360 nan 0.000 0.466 355 S N 0.796 116.501 115.700 0.009 0.000 2.368 355 S HA -0.097 4.374 4.470 0.002 0.000 0.224 355 S C 2.022 176.630 174.600 0.013 0.000 1.029 355 S CA 0.704 58.913 58.200 0.015 0.000 0.988 355 S CB -0.103 63.125 63.200 0.047 0.000 0.838 355 S HN 0.202 nan 8.310 nan 0.000 0.462 356 I N 1.294 121.882 120.570 0.030 0.000 2.226 356 I HA -0.187 3.984 4.170 0.002 0.000 0.245 356 I C 2.502 178.623 176.117 0.007 0.000 1.100 356 I CA 1.151 62.472 61.300 0.034 0.000 1.374 356 I CB -0.223 37.802 38.000 0.042 0.000 1.057 356 I HN 0.182 nan 8.210 nan 0.000 0.413 357 K N 1.701 122.097 120.400 -0.008 0.000 2.097 357 K HA -0.122 4.199 4.320 0.002 0.000 0.206 357 K C 2.027 178.588 176.600 -0.064 0.000 1.049 357 K CA 1.705 57.975 56.287 -0.028 0.000 0.933 357 K CB -0.383 32.099 32.500 -0.030 0.000 0.717 357 K HN 0.268 nan 8.250 nan 0.000 0.442 358 A N 0.495 123.272 122.820 -0.072 0.000 1.902 358 A HA -0.068 4.253 4.320 0.002 0.000 0.217 358 A C 2.379 179.861 177.584 -0.170 0.000 1.181 358 A CA 2.076 54.044 52.037 -0.114 0.000 0.623 358 A CB -1.064 17.885 19.000 -0.084 0.000 0.818 358 A HN 0.437 nan 8.150 nan 0.000 0.443 359 A N -0.729 121.997 122.820 -0.158 0.000 1.873 359 A HA -0.185 4.136 4.320 0.002 0.000 0.215 359 A C 2.127 179.523 177.584 -0.314 0.000 1.186 359 A CA 1.610 53.459 52.037 -0.313 0.000 0.616 359 A CB -0.584 18.319 19.000 -0.161 0.000 0.823 359 A HN 0.644 nan 8.150 nan 0.000 0.442 360 Q N -0.359 119.412 119.800 -0.049 0.000 2.084 360 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 360 Q C 1.510 177.503 176.000 -0.012 0.000 0.978 360 Q CA 1.489 57.336 55.803 0.074 0.000 0.844 360 Q CB -0.249 28.524 28.738 0.058 0.000 0.898 360 Q HN 0.576 nan 8.270 nan 0.000 0.426 361 D N 0.008 120.344 120.400 -0.107 0.000 2.117 361 D HA -0.096 4.545 4.640 0.002 0.000 0.197 361 D C 2.010 178.164 176.300 -0.244 0.000 0.987 361 D CA 1.088 54.991 54.000 -0.162 0.000 0.829 361 D CB -0.139 40.539 40.800 -0.203 0.000 0.961 361 D HN 0.058 nan 8.370 nan 0.000 0.460 362 S N 0.303 115.814 115.700 -0.314 0.000 2.348 362 S HA -0.123 4.348 4.470 0.002 0.000 0.221 362 S C 1.808 176.349 174.600 -0.098 0.000 1.033 362 S CA 0.659 58.645 58.200 -0.356 0.000 1.010 362 S CB -0.395 62.619 63.200 -0.310 0.000 0.891 362 S HN 0.159 nan 8.310 nan 0.000 0.442 363 F N 2.019 121.976 119.950 0.011 0.000 2.161 363 F HA -0.059 4.468 4.527 0.001 0.000 0.300 363 F C 2.594 178.401 175.800 0.012 0.000 1.089 363 F CA 0.350 58.372 58.000 0.036 0.000 1.282 363 F CB -1.234 37.775 39.000 0.014 0.000 1.010 363 F HN 0.190 nan 8.300 nan 0.000 0.485 364 A N -0.290 122.617 122.820 0.146 0.000 1.972 364 A HA 0.059 4.380 4.320 0.002 0.000 0.219 364 A C 2.240 179.842 177.584 0.030 0.000 1.169 364 A CA 1.451 53.523 52.037 0.058 0.000 0.635 364 A CB -1.086 17.915 19.000 0.003 0.000 0.810 364 A HN 0.254 nan 8.150 nan 0.000 0.446 365 A N -1.774 121.038 122.820 -0.012 0.000 2.278 365 A HA 0.426 4.747 4.320 0.002 0.000 0.212 365 A C 1.697 179.404 177.584 0.205 0.000 1.213 365 A CA 1.088 53.120 52.037 -0.009 0.000 0.840 365 A CB -0.961 17.869 19.000 -0.282 0.000 0.866 365 A HN 1.839 nan 8.150 nan 0.000 0.489 366 G N -2.547 106.399 108.800 0.243 0.000 2.143 366 G HA2 -0.264 3.697 3.960 0.002 0.000 0.249 366 G HA3 -0.264 3.697 3.960 0.002 0.000 0.249 366 G C -0.099 175.113 174.900 0.520 0.000 0.981 366 G CA 0.225 45.525 45.100 0.334 0.000 0.665 366 G HN 0.369 nan 8.290 nan 0.000 0.528 367 W N 0.391 121.773 121.300 0.135 0.000 2.183 367 W HA 0.632 5.293 4.660 0.002 0.000 0.348 367 W C 1.001 177.508 176.519 -0.020 0.000 1.257 367 W CA 0.359 57.737 57.345 0.056 0.000 1.324 367 W CB 0.629 30.074 29.460 -0.025 0.000 1.144 367 W HN 0.437 nan 8.180 nan 0.000 0.622 368 G N -0.119 108.690 108.800 0.015 0.000 2.491 368 G HA2 0.600 4.561 3.960 0.002 0.000 0.327 368 G HA3 0.600 4.561 3.960 0.002 0.000 0.327 368 G C -1.815 173.102 174.900 0.029 0.000 1.189 368 G CA -0.685 44.364 45.100 -0.084 0.000 0.956 368 G HN 0.261 nan 8.290 nan 0.000 0.491 369 V N 1.228 121.179 119.914 0.063 0.000 2.524 369 V HA 0.392 4.513 4.120 0.002 0.000 0.297 369 V C -0.296 175.827 176.094 0.048 0.000 1.035 369 V CA -0.475 61.803 62.300 -0.037 0.000 0.867 369 V CB 1.637 33.280 31.823 -0.301 0.000 1.004 369 V HN 0.793 nan 8.190 nan 0.000 0.426 370 M N 5.898 125.500 119.600 0.004 0.000 2.047 370 M HA 0.502 4.983 4.480 0.002 0.000 0.342 370 M C -0.833 175.467 176.300 0.001 0.000 1.058 370 M CA -0.436 54.853 55.300 -0.018 0.000 0.991 370 M CB 1.177 33.697 32.600 -0.134 0.000 1.474 370 M HN 0.468 nan 8.290 nan 0.000 0.419 371 V N 3.694 123.628 119.914 0.034 0.000 2.763 371 V HA 0.164 4.285 4.120 0.002 0.000 0.306 371 V C 0.265 176.385 176.094 0.043 0.000 1.059 371 V CA 0.267 62.596 62.300 0.048 0.000 1.138 371 V CB 1.279 33.139 31.823 0.062 0.000 0.940 371 V HN 0.904 nan 8.190 nan 0.000 0.489 372 S N 2.665 118.408 115.700 0.073 0.000 2.569 372 S HA 0.563 5.034 4.470 0.002 0.000 0.280 372 S C -0.488 174.234 174.600 0.203 0.000 1.111 372 S CA -0.837 57.434 58.200 0.118 0.000 0.887 372 S CB 1.156 64.431 63.200 0.125 0.000 1.095 372 S HN 0.970 nan 8.310 nan 0.000 0.476 373 H N 1.612 120.708 119.070 0.043 0.000 2.408 373 H HA 0.730 5.287 4.556 0.002 0.000 0.345 373 H C -0.177 175.172 175.328 0.034 0.000 1.547 373 H CA -1.149 54.927 56.048 0.046 0.000 1.447 373 H CB 0.452 30.242 29.762 0.046 0.000 1.686 373 H HN 0.270 nan 8.280 nan 0.000 0.625 374 R N -0.239 120.220 120.500 -0.068 0.000 2.832 374 R HA 0.126 4.467 4.340 0.002 0.000 0.271 374 R C 1.148 177.243 176.300 -0.341 0.000 0.996 374 R CA -0.300 55.697 56.100 -0.171 0.000 0.977 374 R CB 1.563 31.826 30.300 -0.061 0.000 1.168 374 R HN 0.939 nan 8.270 nan 0.000 0.482 375 S N -0.451 115.100 115.700 -0.248 0.000 2.400 375 S HA -0.073 4.398 4.470 0.002 0.000 0.232 375 S C 1.082 175.625 174.600 -0.095 0.000 1.025 375 S CA 0.887 58.979 58.200 -0.180 0.000 0.993 375 S CB -0.120 63.056 63.200 -0.040 0.000 0.808 375 S HN 0.677 nan 8.310 nan 0.000 0.478 376 G N 1.773 110.533 108.800 -0.067 0.000 2.607 376 G HA2 0.528 4.489 3.960 0.002 0.000 0.332 376 G HA3 0.528 4.489 3.960 0.002 0.000 0.332 376 G C -0.354 174.534 174.900 -0.019 0.000 1.046 376 G CA -0.467 44.616 45.100 -0.028 0.000 1.099 376 G HN 0.125 nan 8.290 nan 0.000 0.451 377 E N 0.400 120.604 120.200 0.006 0.000 2.405 377 E HA 0.693 5.045 4.350 0.002 0.000 0.249 377 E C 0.516 177.143 176.600 0.045 0.000 1.028 377 E CA -0.342 56.080 56.400 0.037 0.000 0.897 377 E CB 2.011 31.758 29.700 0.078 0.000 1.262 377 E HN 0.568 nan 8.360 nan 0.000 0.442 378 T N -2.948 111.641 114.554 0.058 0.000 2.654 378 T HA 0.205 4.556 4.350 0.002 0.000 0.289 378 T C 0.635 175.375 174.700 0.067 0.000 1.062 378 T CA -0.656 61.478 62.100 0.057 0.000 1.041 378 T CB 0.824 69.718 68.868 0.043 0.000 1.417 378 T HN 0.390 nan 8.240 nan 0.000 0.510 379 E N 0.428 120.667 120.200 0.064 0.000 2.511 379 E HA -0.037 4.314 4.350 0.002 0.000 0.196 379 E C 0.191 176.835 176.600 0.073 0.000 1.066 379 E CA 0.024 56.463 56.400 0.065 0.000 0.871 379 E CB -0.316 29.420 29.700 0.059 0.000 0.863 379 E HN 0.723 nan 8.360 nan 0.000 0.520 380 D N 2.139 122.586 120.400 0.079 0.000 2.443 380 D HA -0.042 4.599 4.640 0.002 0.000 0.239 380 D C 0.306 176.679 176.300 0.121 0.000 1.136 380 D CA 0.867 54.928 54.000 0.101 0.000 0.879 380 D CB 1.076 41.934 40.800 0.096 0.000 1.195 380 D HN 0.124 nan 8.370 nan 0.000 0.443 381 T N 1.028 115.665 114.554 0.138 0.000 3.200 381 T HA 0.043 4.395 4.350 0.002 0.000 0.284 381 T C 1.526 176.309 174.700 0.138 0.000 1.009 381 T CA -0.597 61.574 62.100 0.119 0.000 0.907 381 T CB -0.570 68.344 68.868 0.077 0.000 1.120 381 T HN 0.383 nan 8.240 nan 0.000 0.534 382 F N 3.303 123.285 119.950 0.053 0.000 2.087 382 F HA -0.119 4.408 4.527 0.001 0.000 0.299 382 F C 1.871 177.703 175.800 0.053 0.000 1.100 382 F CA 2.093 60.127 58.000 0.056 0.000 1.226 382 F CB -0.226 38.806 39.000 0.053 0.000 0.983 382 F HN 0.378 nan 8.300 nan 0.000 0.479 383 I N -1.349 119.337 120.570 0.193 0.000 2.700 383 I HA -0.100 4.071 4.170 0.002 0.000 0.261 383 I C 2.176 178.273 176.117 -0.032 0.000 1.219 383 I CA 1.200 62.552 61.300 0.087 0.000 1.463 383 I CB -1.185 36.900 38.000 0.143 0.000 1.092 383 I HN 0.153 nan 8.210 nan 0.000 0.452 384 A N 1.886 124.676 122.820 -0.050 0.000 1.872 384 A HA -0.172 4.149 4.320 0.002 0.000 0.214 384 A C 1.794 179.295 177.584 -0.138 0.000 1.187 384 A CA 2.023 54.006 52.037 -0.090 0.000 0.614 384 A CB -0.791 18.165 19.000 -0.074 0.000 0.826 384 A HN 0.465 nan 8.150 nan 0.000 0.442 385 D N -0.678 119.621 120.400 -0.169 0.000 2.178 385 D HA -0.085 4.556 4.640 0.002 0.000 0.202 385 D C 1.756 177.938 176.300 -0.196 0.000 0.974 385 D CA 0.881 54.791 54.000 -0.149 0.000 0.841 385 D CB -0.095 40.608 40.800 -0.162 0.000 0.953 385 D HN 0.322 nan 8.370 nan 0.000 0.478 386 L N 0.257 121.278 121.223 -0.337 0.000 2.027 386 L HA -0.075 4.266 4.340 0.002 0.000 0.206 386 L C 2.126 178.967 176.870 -0.048 0.000 1.074 386 L CA 1.263 55.969 54.840 -0.224 0.000 0.745 386 L CB -0.606 41.347 42.059 -0.178 0.000 0.898 386 L HN 0.009 nan 8.230 nan 0.000 0.433 387 V N -1.254 118.639 119.914 -0.035 0.000 2.490 387 V HA -0.217 3.904 4.120 0.002 0.000 0.250 387 V C 2.330 178.433 176.094 0.016 0.000 1.061 387 V CA 1.862 64.171 62.300 0.016 0.000 1.064 387 V CB 0.009 31.837 31.823 0.009 0.000 0.670 387 V HN 0.340 nan 8.190 nan 0.000 0.461 388 V N 0.621 120.516 119.914 -0.033 0.000 2.323 388 V HA -0.042 4.079 4.120 0.002 0.000 0.244 388 V C 2.753 178.907 176.094 0.100 0.000 1.041 388 V CA 1.921 64.207 62.300 -0.022 0.000 1.025 388 V CB -1.438 30.273 31.823 -0.188 0.000 0.656 388 V HN 0.599 nan 8.190 nan 0.000 0.451 389 G N -0.066 108.797 108.800 0.104 0.000 2.469 389 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 389 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 389 G C 1.498 176.466 174.900 0.114 0.000 1.136 389 G CA 0.864 46.054 45.100 0.149 0.000 0.759 389 G HN 0.488 nan 8.290 nan 0.000 0.562 390 L N -1.010 120.276 121.223 0.104 0.000 2.554 390 L HA 0.239 4.580 4.340 0.002 0.000 0.226 390 L C 1.671 178.604 176.870 0.104 0.000 1.137 390 L CA 0.049 54.979 54.840 0.150 0.000 0.863 390 L CB 0.024 42.216 42.059 0.221 0.000 0.985 390 L HN 0.233 nan 8.230 nan 0.000 0.451 391 R N 0.424 120.964 120.500 0.066 0.000 3.516 391 R HA -0.238 4.104 4.340 0.002 0.000 0.271 391 R C 1.512 177.805 176.300 -0.012 0.000 1.098 391 R CA 0.696 56.797 56.100 0.001 0.000 0.732 391 R CB -1.409 28.838 30.300 -0.088 0.000 1.152 391 R HN 0.529 nan 8.270 nan 0.000 0.455 392 T N -4.265 110.366 114.554 0.129 0.000 2.904 392 T HA 0.070 4.421 4.350 0.002 0.000 0.267 392 T C 1.577 176.368 174.700 0.153 0.000 1.059 392 T CA 1.492 63.739 62.100 0.245 0.000 1.137 392 T CB 0.180 69.244 68.868 0.327 0.000 0.879 392 T HN 0.939 nan 8.240 nan 0.000 0.467 393 G N 1.296 110.161 108.800 0.109 0.000 2.176 393 G HA2 -0.199 3.762 3.960 0.002 0.000 0.253 393 G HA3 -0.199 3.762 3.960 0.002 0.000 0.253 393 G C -0.120 174.890 174.900 0.184 0.000 0.979 393 G CA 0.277 45.438 45.100 0.100 0.000 0.641 393 G HN 1.125 nan 8.290 nan 0.000 0.530 394 Q N -1.097 118.821 119.800 0.196 0.000 2.327 394 Q HA 0.766 5.107 4.340 0.002 0.000 0.265 394 Q C -1.195 174.895 176.000 0.151 0.000 0.993 394 Q CA -1.099 54.847 55.803 0.240 0.000 0.885 394 Q CB 2.105 31.015 28.738 0.287 0.000 1.379 394 Q HN 0.714 nan 8.270 nan 0.000 0.408 395 I N 1.295 121.975 120.570 0.183 0.000 2.769 395 I HA 0.569 4.740 4.170 0.002 0.000 0.298 395 I C -1.823 174.351 176.117 0.094 0.000 1.128 395 I CA -0.875 60.485 61.300 0.099 0.000 1.031 395 I CB 2.398 40.445 38.000 0.079 0.000 1.235 395 I HN 0.772 nan 8.210 nan 0.000 0.423 396 K N 4.369 124.759 120.400 -0.016 0.000 2.507 396 K HA 0.380 4.701 4.320 0.002 0.000 0.253 396 K C -0.705 175.653 176.600 -0.404 0.000 0.969 396 K CA -0.285 55.942 56.287 -0.100 0.000 0.908 396 K CB 1.430 33.891 32.500 -0.064 0.000 1.127 396 K HN 0.644 nan 8.250 nan 0.000 0.437 397 T N 2.171 116.423 114.554 -0.504 0.000 3.399 397 T HA 0.376 4.727 4.350 0.002 0.000 0.305 397 T C -0.164 174.220 174.700 -0.527 0.000 0.983 397 T CA 0.389 62.052 62.100 -0.729 0.000 0.967 397 T CB -0.027 68.728 68.868 -0.187 0.000 1.186 397 T HN 0.968 nan 8.240 nan 0.000 0.504 398 G N 0.928 109.470 108.800 -0.431 0.000 2.479 398 G HA2 0.385 4.346 3.960 0.002 0.000 0.686 398 G HA3 0.385 4.346 3.960 0.002 0.000 0.686 398 G C -0.227 174.639 174.900 -0.057 0.000 1.295 398 G CA -0.406 44.692 45.100 -0.004 0.000 0.922 398 G HN 0.711 nan 8.290 nan 0.000 0.582 399 A N 0.244 123.020 122.820 -0.073 0.000 2.259 399 A HA 0.845 5.166 4.320 0.002 0.000 0.278 399 A C -1.316 176.070 177.584 -0.329 0.000 1.107 399 A CA -0.520 51.377 52.037 -0.232 0.000 0.828 399 A CB 0.480 19.296 19.000 -0.307 0.000 1.111 399 A HN 0.818 nan 8.150 nan 0.000 0.498 400 P HA 0.332 nan 4.420 nan 0.000 0.226 400 P C -0.639 176.413 177.300 -0.414 0.000 1.758 400 P CA 0.693 63.553 63.100 -0.399 0.000 0.896 400 P CB -0.300 31.177 31.700 -0.372 0.000 1.784 401 A N 0.840 123.458 122.820 -0.336 0.000 2.549 401 A HA 0.735 5.056 4.320 0.002 0.000 0.297 401 A C -0.655 176.903 177.584 -0.043 0.000 1.061 401 A CA -0.750 51.196 52.037 -0.151 0.000 0.690 401 A CB 1.355 20.279 19.000 -0.127 0.000 1.287 401 A HN 0.149 nan 8.150 nan 0.000 0.402 402 R N 0.938 121.447 120.500 0.016 0.000 1.210 402 R HA -0.105 4.236 4.340 0.002 0.000 0.422 402 R C 0.465 176.786 176.300 0.035 0.000 1.319 402 R CA 0.516 56.638 56.100 0.037 0.000 0.951 402 R CB -1.437 28.890 30.300 0.046 0.000 3.017 402 R HN 0.840 nan 8.270 nan 0.000 0.506 403 S N 1.668 117.394 115.700 0.042 0.000 2.469 403 S HA -0.155 4.316 4.470 0.002 0.000 0.238 403 S C 1.651 176.283 174.600 0.053 0.000 0.998 403 S CA 1.349 59.575 58.200 0.044 0.000 0.957 403 S CB -0.070 63.157 63.200 0.044 0.000 0.764 403 S HN 0.720 nan 8.310 nan 0.000 0.514 404 E N 1.246 121.482 120.200 0.061 0.000 2.418 404 E HA -0.108 4.243 4.350 0.002 0.000 0.197 404 E C 1.379 178.032 176.600 0.088 0.000 1.026 404 E CA 0.566 57.011 56.400 0.074 0.000 0.862 404 E CB -0.006 29.740 29.700 0.076 0.000 0.799 404 E HN 0.337 nan 8.360 nan 0.000 0.518 405 R N 0.172 120.715 120.500 0.073 0.000 2.087 405 R HA 0.190 4.531 4.340 0.002 0.000 0.213 405 R C 2.413 178.736 176.300 0.038 0.000 1.137 405 R CA 0.058 56.196 56.100 0.064 0.000 1.022 405 R CB -0.783 29.541 30.300 0.040 0.000 0.920 405 R HN 0.157 nan 8.270 nan 0.000 0.451 406 L N 1.521 122.760 121.223 0.027 0.000 2.191 406 L HA -0.011 4.330 4.340 0.002 0.000 0.212 406 L C 2.363 179.260 176.870 0.047 0.000 1.103 406 L CA 1.707 56.565 54.840 0.030 0.000 0.769 406 L CB -1.560 40.513 42.059 0.024 0.000 0.908 406 L HN 0.130 nan 8.230 nan 0.000 0.438 407 A N -0.197 122.653 122.820 0.050 0.000 1.940 407 A HA -0.238 4.083 4.320 0.002 0.000 0.219 407 A C 2.369 179.984 177.584 0.051 0.000 1.176 407 A CA 1.746 53.814 52.037 0.053 0.000 0.631 407 A CB -0.286 18.749 19.000 0.058 0.000 0.814 407 A HN 0.253 nan 8.150 nan 0.000 0.446 408 K N -0.107 120.325 120.400 0.053 0.000 2.062 408 K HA 0.118 4.440 4.320 0.002 0.000 0.205 408 K C 1.770 178.394 176.600 0.039 0.000 1.051 408 K CA 1.021 57.332 56.287 0.040 0.000 0.941 408 K CB -0.495 32.030 32.500 0.042 0.000 0.719 408 K HN 0.488 nan 8.250 nan 0.000 0.440 409 L N 0.991 122.264 121.223 0.083 0.000 2.046 409 L HA -0.208 4.133 4.340 0.002 0.000 0.208 409 L C 1.745 178.721 176.870 0.177 0.000 1.077 409 L CA 1.058 56.010 54.840 0.187 0.000 0.747 409 L CB -0.538 41.617 42.059 0.160 0.000 0.896 409 L HN 0.237 nan 8.230 nan 0.000 0.432 410 N N -0.149 118.611 118.700 0.100 0.000 2.142 410 N HA -0.215 4.526 4.740 0.002 0.000 0.186 410 N C 1.885 177.423 175.510 0.046 0.000 1.023 410 N CA 1.069 54.167 53.050 0.080 0.000 0.852 410 N CB -0.257 38.263 38.487 0.055 0.000 0.998 410 N HN 0.282 nan 8.380 nan 0.000 0.424 411 Q N 1.064 120.876 119.800 0.020 0.000 2.124 411 Q HA 0.032 4.373 4.340 0.002 0.000 0.202 411 Q C 1.989 177.937 176.000 -0.086 0.000 0.977 411 Q CA 1.127 56.921 55.803 -0.014 0.000 0.850 411 Q CB -0.387 28.347 28.738 -0.008 0.000 0.901 411 Q HN 0.376 nan 8.270 nan 0.000 0.429 412 L N -0.441 120.689 121.223 -0.155 0.000 2.083 412 L HA -0.173 4.168 4.340 0.002 0.000 0.209 412 L C 2.283 178.977 176.870 -0.293 0.000 1.083 412 L CA 0.861 55.454 54.840 -0.411 0.000 0.752 412 L CB -0.418 41.101 42.059 -0.901 0.000 0.899 412 L HN 0.292 nan 8.230 nan 0.000 0.433 413 L N -0.696 120.526 121.223 -0.001 0.000 2.046 413 L HA -0.208 4.133 4.340 0.002 0.000 0.208 413 L C 2.828 179.703 176.870 0.009 0.000 1.077 413 L CA 1.313 56.218 54.840 0.109 0.000 0.747 413 L CB -0.472 41.674 42.059 0.145 0.000 0.896 413 L HN 0.220 nan 8.230 nan 0.000 0.432 414 R N -0.059 120.432 120.500 -0.015 0.000 2.092 414 R HA -0.091 4.250 4.340 0.002 0.000 0.231 414 R C 2.261 178.526 176.300 -0.058 0.000 1.119 414 R CA 1.195 57.285 56.100 -0.017 0.000 0.970 414 R CB -0.347 29.954 30.300 0.003 0.000 0.864 414 R HN 0.349 nan 8.270 nan 0.000 0.440 415 I N 0.806 121.292 120.570 -0.140 0.000 2.252 415 I HA -0.248 3.923 4.170 0.002 0.000 0.245 415 I C 2.673 178.619 176.117 -0.284 0.000 1.102 415 I CA 1.264 62.388 61.300 -0.293 0.000 1.385 415 I CB -0.310 37.387 38.000 -0.505 0.000 1.064 415 I HN 0.277 nan 8.210 nan 0.000 0.414 416 E N 1.342 121.420 120.200 -0.203 0.000 2.058 416 E HA -0.315 4.036 4.350 0.002 0.000 0.194 416 E C 2.131 178.697 176.600 -0.058 0.000 0.997 416 E CA 1.676 58.008 56.400 -0.112 0.000 0.801 416 E CB -0.096 29.594 29.700 -0.016 0.000 0.746 416 E HN 0.468 nan 8.360 nan 0.000 0.450 417 E N 0.508 120.687 120.200 -0.034 0.000 2.058 417 E HA -0.290 4.061 4.350 0.002 0.000 0.194 417 E C 2.102 178.696 176.600 -0.011 0.000 0.997 417 E CA 1.543 57.937 56.400 -0.010 0.000 0.801 417 E CB -0.131 29.570 29.700 0.002 0.000 0.746 417 E HN 0.361 nan 8.360 nan 0.000 0.450 418 E N 0.152 120.339 120.200 -0.021 0.000 2.077 418 E HA -0.181 4.170 4.350 0.002 0.000 0.193 418 E C 2.276 178.878 176.600 0.003 0.000 0.989 418 E CA 1.019 57.422 56.400 0.005 0.000 0.800 418 E CB -0.027 29.697 29.700 0.040 0.000 0.746 418 E HN 0.345 nan 8.360 nan 0.000 0.452 419 L N -0.213 120.980 121.223 -0.050 0.000 2.179 419 L HA 0.067 4.408 4.340 0.002 0.000 0.208 419 L C 1.748 178.631 176.870 0.021 0.000 1.096 419 L CA 0.439 55.262 54.840 -0.029 0.000 0.779 419 L CB -0.794 41.190 42.059 -0.125 0.000 0.922 419 L HN 0.425 nan 8.230 nan 0.000 0.443 420 G N 1.691 110.497 108.800 0.011 0.000 2.611 420 G HA2 -0.449 3.512 3.960 0.002 0.000 0.301 420 G HA3 -0.449 3.512 3.960 0.002 0.000 0.301 420 G C 0.430 175.355 174.900 0.041 0.000 1.233 420 G CA 0.564 45.680 45.100 0.026 0.000 0.993 420 G HN 0.525 nan 8.290 nan 0.000 0.553 421 D N 1.116 121.543 120.400 0.045 0.000 2.378 421 D HA 0.047 4.688 4.640 0.002 0.000 0.227 421 D C 1.371 177.710 176.300 0.066 0.000 1.012 421 D CA 1.092 55.123 54.000 0.051 0.000 0.905 421 D CB -0.620 40.205 40.800 0.042 0.000 0.895 421 D HN 0.448 nan 8.370 nan 0.000 0.532 422 N N -0.156 118.595 118.700 0.085 0.000 2.314 422 N HA 0.351 5.092 4.740 0.002 0.000 0.200 422 N C -0.309 175.304 175.510 0.171 0.000 1.135 422 N CA 0.179 53.305 53.050 0.127 0.000 0.835 422 N CB 0.768 39.356 38.487 0.168 0.000 0.989 422 N HN 0.295 nan 8.380 nan 0.000 0.478 423 A N -0.135 122.759 122.820 0.122 0.000 2.539 423 A HA 0.718 5.039 4.320 0.002 0.000 0.296 423 A C -0.775 176.875 177.584 0.110 0.000 1.073 423 A CA -0.731 51.385 52.037 0.131 0.000 0.700 423 A CB 1.123 20.174 19.000 0.086 0.000 1.296 423 A HN 0.001 nan 8.150 nan 0.000 0.405 424 V N -1.389 118.596 119.914 0.119 0.000 3.001 424 V HA 0.876 4.997 4.120 0.002 0.000 0.314 424 V C -0.726 175.490 176.094 0.202 0.000 1.099 424 V CA -0.928 61.455 62.300 0.138 0.000 0.989 424 V CB 1.684 33.564 31.823 0.095 0.000 1.040 424 V HN 1.111 nan 8.190 nan 0.000 0.434 425 F N 2.760 122.751 119.950 0.069 0.000 2.405 425 F HA 0.763 5.291 4.527 0.001 0.000 0.355 425 F C 1.238 177.097 175.800 0.098 0.000 1.121 425 F CA -0.243 57.813 58.000 0.093 0.000 1.112 425 F CB 1.452 40.508 39.000 0.093 0.000 1.126 425 F HN 0.890 nan 8.300 nan 0.000 0.481 426 A N 5.138 127.682 122.820 -0.460 0.000 1.917 426 A HA 0.120 4.441 4.320 0.002 0.000 0.219 426 A C 2.047 179.396 177.584 -0.392 0.000 1.182 426 A CA 1.745 53.578 52.037 -0.339 0.000 0.633 426 A CB -1.600 17.276 19.000 -0.207 0.000 0.819 426 A HN 1.681 nan 8.150 nan 0.000 0.448 427 G N -0.924 107.306 108.800 -0.951 0.000 2.634 427 G HA2 -0.425 3.536 3.960 0.002 0.000 0.309 427 G HA3 -0.425 3.536 3.960 0.002 0.000 0.309 427 G C 0.546 175.466 174.900 0.033 0.000 1.265 427 G CA 0.971 45.873 45.100 -0.330 0.000 0.998 427 G HN 0.507 nan 8.290 nan 0.000 0.551 428 E N 1.491 121.761 120.200 0.117 0.000 2.409 428 E HA 0.047 4.398 4.350 0.002 0.000 0.198 428 E C 1.714 178.373 176.600 0.098 0.000 1.024 428 E CA 0.813 57.330 56.400 0.196 0.000 0.861 428 E CB -0.030 29.745 29.700 0.125 0.000 0.788 428 E HN 0.405 nan 8.360 nan 0.000 0.521 429 N N 0.487 119.204 118.700 0.028 0.000 2.327 429 N HA 0.015 4.757 4.740 0.002 0.000 0.231 429 N C 0.645 176.103 175.510 -0.086 0.000 1.130 429 N CA -0.042 52.975 53.050 -0.055 0.000 0.845 429 N CB 0.027 38.505 38.487 -0.016 0.000 1.073 429 N HN 0.291 nan 8.380 nan 0.000 0.496 430 F N 0.568 120.523 119.950 0.008 0.000 2.161 430 F HA -0.156 4.372 4.527 0.002 0.000 0.300 430 F C 2.369 178.216 175.800 0.079 0.000 1.089 430 F CA 1.140 59.162 58.000 0.036 0.000 1.282 430 F CB -0.770 38.296 39.000 0.110 0.000 1.010 430 F HN 0.084 nan 8.300 nan 0.000 0.485 431 H N -0.191 118.280 119.070 -0.998 0.000 2.319 431 H HA -0.145 4.413 4.556 0.002 0.000 0.299 431 H C 0.872 175.993 175.328 -0.346 0.000 1.092 431 H CA 2.361 58.020 56.048 -0.647 0.000 1.302 431 H CB -0.478 28.761 29.762 -0.872 0.000 1.373 431 H HN 0.354 nan 8.280 nan 0.000 0.497 432 H N -0.652 118.296 119.070 -0.203 0.000 2.507 432 H HA 0.251 4.808 4.556 0.002 0.000 0.281 432 H C 1.714 176.972 175.328 -0.117 0.000 1.160 432 H CA 0.432 56.382 56.048 -0.162 0.000 0.981 432 H CB 0.040 29.741 29.762 -0.101 0.000 1.665 432 H HN 0.561 nan 8.280 nan 0.000 0.554 433 G N 1.126 109.930 108.800 0.005 0.000 2.475 433 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 433 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 433 G C 1.479 176.324 174.900 -0.091 0.000 1.125 433 G CA 0.974 46.063 45.100 -0.018 0.000 0.755 433 G HN 0.486 nan 8.290 nan 0.000 0.565 434 D N 0.482 120.761 120.400 -0.202 0.000 2.264 434 D HA -0.071 4.570 4.640 0.002 0.000 0.208 434 D C 1.690 177.823 176.300 -0.279 0.000 0.966 434 D CA 0.671 54.422 54.000 -0.414 0.000 0.864 434 D CB -0.162 39.983 40.800 -1.091 0.000 0.933 434 D HN 0.193 nan 8.370 nan 0.000 0.499 435 K N 0.212 120.510 120.400 -0.171 0.000 2.404 435 K HA 0.213 4.534 4.320 0.002 0.000 0.194 435 K C 1.284 177.829 176.600 -0.091 0.000 1.023 435 K CA -0.292 55.915 56.287 -0.133 0.000 1.094 435 K CB 0.675 33.093 32.500 -0.136 0.000 0.841 435 K HN 0.275 nan 8.250 nan 0.000 0.523 436 L N 0.000 121.179 121.223 -0.074 0.000 2.949 436 L HA 0.000 4.341 4.340 0.002 0.000 0.249 436 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 436 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502