REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xh2_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 V N 3.260 123.214 119.914 0.066 0.000 2.427 2 V HA 0.337 4.456 4.120 -0.001 0.000 0.268 2 V C 1.492 177.643 176.094 0.095 0.000 1.046 2 V CA 0.898 63.269 62.300 0.117 0.000 0.970 2 V CB 0.783 32.745 31.823 0.231 0.000 1.001 2 V HN 1.303 nan 8.190 nan 0.000 0.476 3 S N 3.272 119.022 115.700 0.083 0.000 2.492 3 S HA 0.223 4.693 4.470 -0.001 0.000 0.218 3 S C 0.513 175.153 174.600 0.066 0.000 1.016 3 S CA -0.050 58.187 58.200 0.061 0.000 0.916 3 S CB 0.331 63.557 63.200 0.044 0.000 0.791 3 S HN 0.654 nan 8.310 nan 0.000 0.513 4 K N 0.360 120.807 120.400 0.078 0.000 2.557 4 K HA 0.560 4.879 4.320 -0.001 0.000 0.261 4 K C -2.305 174.340 176.600 0.075 0.000 0.932 4 K CA -0.546 55.785 56.287 0.073 0.000 0.829 4 K CB 2.460 34.988 32.500 0.047 0.000 1.358 4 K HN 0.056 nan 8.250 nan 0.000 0.430 5 V N 4.100 124.061 119.914 0.077 0.000 2.577 5 V HA 0.486 4.605 4.120 -0.001 0.000 0.303 5 V C -1.439 174.727 176.094 0.120 0.000 1.042 5 V CA -0.792 61.530 62.300 0.037 0.000 0.872 5 V CB 1.466 33.249 31.823 -0.067 0.000 0.998 5 V HN 0.759 nan 8.190 nan 0.000 0.423 6 Y N 3.412 123.690 120.300 -0.038 0.000 2.534 6 Y HA 0.835 5.384 4.550 -0.001 0.000 0.345 6 Y C -0.376 175.503 175.900 -0.035 0.000 1.031 6 Y CA -0.562 57.523 58.100 -0.025 0.000 1.022 6 Y CB 2.085 40.536 38.460 -0.015 0.000 1.292 6 Y HN 0.799 nan 8.280 nan 0.000 0.459 7 A N 5.645 127.990 122.820 -0.791 0.000 2.454 7 A HA 0.963 5.282 4.320 -0.001 0.000 0.302 7 A C -1.375 175.719 177.584 -0.816 0.000 1.079 7 A CA -0.941 50.733 52.037 -0.606 0.000 0.731 7 A CB 1.730 20.537 19.000 -0.323 0.000 1.299 7 A HN 0.915 nan 8.150 nan 0.000 0.413 8 R N -0.102 120.145 120.500 -0.422 0.000 2.764 8 R HA 0.756 5.096 4.340 -0.001 0.000 0.270 8 R C -0.795 175.389 176.300 -0.192 0.000 1.014 8 R CA -0.462 55.482 56.100 -0.260 0.000 0.904 8 R CB 1.411 31.666 30.300 -0.075 0.000 1.236 8 R HN 0.567 nan 8.270 nan 0.000 0.466 9 S N 0.621 116.214 115.700 -0.179 0.000 2.513 9 S HA 0.501 4.970 4.470 -0.001 0.000 0.276 9 S C -0.023 174.445 174.600 -0.219 0.000 1.254 9 S CA -0.383 57.654 58.200 -0.272 0.000 1.053 9 S CB 0.686 63.656 63.200 -0.383 0.000 0.958 9 S HN 0.553 nan 8.310 nan 0.000 0.491 10 V N 3.291 123.044 119.914 -0.269 0.000 3.158 10 V HA 0.705 4.825 4.120 -0.001 0.000 0.311 10 V C -1.753 174.145 176.094 -0.328 0.000 1.181 10 V CA -1.102 61.103 62.300 -0.159 0.000 1.054 10 V CB 1.007 32.815 31.823 -0.024 0.000 1.085 10 V HN 0.786 nan 8.190 nan 0.000 0.446 11 Y N 1.372 121.642 120.300 -0.049 0.000 2.342 11 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 11 Y C 0.443 176.321 175.900 -0.037 0.000 1.067 11 Y CA -0.321 57.750 58.100 -0.049 0.000 1.128 11 Y CB 1.257 39.715 38.460 -0.003 0.000 1.200 11 Y HN 0.979 nan 8.280 nan 0.000 0.464 12 D N -0.493 119.944 120.400 0.062 0.000 2.447 12 D HA 0.024 4.664 4.640 -0.001 0.000 0.265 12 D C 1.014 177.357 176.300 0.071 0.000 1.250 12 D CA -0.240 53.785 54.000 0.041 0.000 1.046 12 D CB 0.465 41.259 40.800 -0.010 0.000 1.095 12 D HN 0.423 nan 8.370 nan 0.000 0.555 13 S N -1.425 114.301 115.700 0.044 0.000 2.555 13 S HA -0.041 4.429 4.470 -0.001 0.000 0.230 13 S C 1.437 176.060 174.600 0.038 0.000 0.978 13 S CA 0.150 58.376 58.200 0.043 0.000 0.934 13 S CB -0.318 62.904 63.200 0.036 0.000 0.766 13 S HN 0.480 nan 8.310 nan 0.000 0.533 14 R N 0.458 120.980 120.500 0.036 0.000 2.362 14 R HA 0.269 4.609 4.340 -0.001 0.000 0.227 14 R C 1.179 177.519 176.300 0.066 0.000 0.905 14 R CA 0.401 56.521 56.100 0.033 0.000 1.067 14 R CB 0.144 30.451 30.300 0.010 0.000 1.078 14 R HN 0.553 nan 8.270 nan 0.000 0.516 15 G N 1.427 110.294 108.800 0.111 0.000 2.137 15 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.237 15 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.237 15 G C -0.510 174.568 174.900 0.296 0.000 1.002 15 G CA -0.033 45.184 45.100 0.195 0.000 0.702 15 G HN 0.396 nan 8.290 nan 0.000 0.515 16 N N 1.075 119.872 118.700 0.161 0.000 2.405 16 N HA 0.589 5.329 4.740 -0.001 0.000 0.299 16 N C -2.714 172.684 175.510 -0.187 0.000 1.075 16 N CA -1.890 51.179 53.050 0.031 0.000 0.884 16 N CB 1.936 40.414 38.487 -0.016 0.000 1.194 16 N HN 0.000 nan 8.380 nan 0.000 0.491 17 P HA 0.062 nan 4.420 nan 0.000 0.269 17 P C -0.523 176.498 177.300 -0.464 0.000 1.215 17 P CA 0.072 62.699 63.100 -0.787 0.000 0.780 17 P CB 0.922 31.907 31.700 -1.192 0.000 0.898 18 T N 0.456 114.763 114.554 -0.412 0.000 2.762 18 T HA 0.400 4.750 4.350 -0.001 0.000 0.301 18 T C -1.376 173.174 174.700 -0.250 0.000 1.299 18 T CA -0.572 61.365 62.100 -0.271 0.000 1.005 18 T CB 0.784 69.547 68.868 -0.175 0.000 1.377 18 T HN -0.030 nan 8.240 nan 0.000 0.504 19 V N 2.613 122.414 119.914 -0.188 0.000 2.407 19 V HA 0.534 4.653 4.120 -0.001 0.000 0.278 19 V C 0.145 176.159 176.094 -0.134 0.000 1.037 19 V CA -0.439 61.758 62.300 -0.171 0.000 0.900 19 V CB 1.142 32.874 31.823 -0.152 0.000 0.983 19 V HN 0.833 nan 8.190 nan 0.000 0.459 20 E N 3.944 124.066 120.200 -0.130 0.000 2.187 20 E HA 0.637 4.987 4.350 -0.001 0.000 0.268 20 E C -1.652 174.890 176.600 -0.096 0.000 0.896 20 E CA -0.502 55.846 56.400 -0.086 0.000 0.766 20 E CB 2.062 31.730 29.700 -0.054 0.000 1.142 20 E HN 0.466 nan 8.360 nan 0.000 0.408 21 V N 4.199 124.073 119.914 -0.067 0.000 2.555 21 V HA 0.343 4.463 4.120 -0.001 0.000 0.302 21 V C -0.618 175.480 176.094 0.006 0.000 1.038 21 V CA -0.661 61.603 62.300 -0.061 0.000 0.887 21 V CB 1.841 33.612 31.823 -0.088 0.000 0.991 21 V HN 0.751 nan 8.190 nan 0.000 0.434 22 E N 3.860 124.094 120.200 0.056 0.000 2.176 22 E HA 0.565 4.915 4.350 -0.001 0.000 0.267 22 E C -1.558 175.091 176.600 0.082 0.000 0.893 22 E CA -0.769 55.685 56.400 0.090 0.000 0.761 22 E CB 2.421 32.197 29.700 0.128 0.000 1.133 22 E HN 0.333 nan 8.360 nan 0.000 0.409 23 L N 2.359 123.639 121.223 0.095 0.000 2.313 23 L HA 0.340 4.679 4.340 -0.001 0.000 0.283 23 L C -0.355 176.623 176.870 0.179 0.000 1.013 23 L CA -0.156 54.745 54.840 0.103 0.000 0.816 23 L CB 2.005 44.109 42.059 0.074 0.000 1.236 23 L HN 0.459 nan 8.230 nan 0.000 0.419 24 T N 1.967 116.597 114.554 0.128 0.000 2.794 24 T HA 0.689 5.039 4.350 -0.001 0.000 0.280 24 T C 0.185 174.977 174.700 0.154 0.000 0.987 24 T CA -0.547 61.622 62.100 0.116 0.000 0.993 24 T CB 1.223 70.117 68.868 0.044 0.000 0.939 24 T HN 0.739 nan 8.240 nan 0.000 0.449 25 T N -0.936 113.743 114.554 0.207 0.000 2.724 25 T HA 0.395 4.745 4.350 -0.001 0.000 0.274 25 T C 1.301 176.076 174.700 0.126 0.000 0.984 25 T CA -0.822 61.376 62.100 0.164 0.000 1.024 25 T CB 1.263 70.238 68.868 0.179 0.000 1.320 25 T HN 0.448 nan 8.240 nan 0.000 0.555 26 E N 0.468 120.724 120.200 0.093 0.000 2.267 26 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 26 E C 1.044 177.695 176.600 0.086 0.000 0.998 26 E CA 1.000 57.440 56.400 0.067 0.000 0.830 26 E CB -0.230 29.496 29.700 0.044 0.000 0.751 26 E HN 0.500 nan 8.360 nan 0.000 0.491 27 K N 0.771 121.267 120.400 0.160 0.000 2.404 27 K HA 0.233 4.553 4.320 -0.001 0.000 0.194 27 K C 1.004 177.706 176.600 0.171 0.000 1.023 27 K CA 0.699 57.111 56.287 0.209 0.000 1.094 27 K CB 0.914 33.588 32.500 0.290 0.000 0.841 27 K HN 0.335 nan 8.250 nan 0.000 0.523 28 G N -0.058 108.778 108.800 0.061 0.000 2.306 28 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.262 28 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.262 28 G C -1.515 173.135 174.900 -0.417 0.000 1.263 28 G CA -0.705 44.259 45.100 -0.226 0.000 1.088 28 G HN -0.123 nan 8.290 nan 0.000 0.489 29 V N 0.747 120.284 119.914 -0.628 0.000 2.384 29 V HA 0.692 4.812 4.120 -0.001 0.000 0.287 29 V C -0.766 174.913 176.094 -0.693 0.000 1.020 29 V CA -0.380 61.656 62.300 -0.441 0.000 0.850 29 V CB 0.933 32.628 31.823 -0.213 0.000 0.987 29 V HN 0.576 nan 8.190 nan 0.000 0.436 30 F N 3.881 123.839 119.950 0.013 0.000 2.444 30 F HA 0.641 5.167 4.527 -0.001 0.000 0.342 30 F C 0.325 176.135 175.800 0.018 0.000 1.121 30 F CA -0.597 57.413 58.000 0.018 0.000 0.997 30 F CB 1.541 40.551 39.000 0.016 0.000 1.130 30 F HN 0.327 nan 8.300 nan 0.000 0.454 31 R N 2.170 122.759 120.500 0.147 0.000 2.387 31 R HA 0.696 5.035 4.340 -0.001 0.000 0.314 31 R C -1.041 175.315 176.300 0.093 0.000 0.958 31 R CA -0.388 55.765 56.100 0.090 0.000 0.846 31 R CB 1.342 31.674 30.300 0.054 0.000 1.147 31 R HN 0.804 nan 8.270 nan 0.000 0.447 32 S N 4.645 120.374 115.700 0.048 0.000 2.526 32 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 32 S C -0.377 174.213 174.600 -0.016 0.000 1.092 32 S CA -0.870 57.340 58.200 0.017 0.000 0.980 32 S CB 1.513 64.691 63.200 -0.038 0.000 1.048 32 S HN 0.526 nan 8.310 nan 0.000 0.483 33 I N 1.877 122.439 120.570 -0.013 0.000 2.509 33 I HA 0.449 4.618 4.170 -0.001 0.000 0.293 33 I C -0.840 175.250 176.117 -0.045 0.000 1.020 33 I CA -1.320 59.963 61.300 -0.029 0.000 1.088 33 I CB 2.208 40.204 38.000 -0.007 0.000 1.267 33 I HN 0.413 nan 8.210 nan 0.000 0.430 34 V N 7.147 127.021 119.914 -0.067 0.000 2.432 34 V HA 0.312 4.431 4.120 -0.001 0.000 0.275 34 V C -1.824 174.236 176.094 -0.057 0.000 1.043 34 V CA -1.270 60.987 62.300 -0.072 0.000 0.925 34 V CB 0.954 32.724 31.823 -0.089 0.000 0.985 34 V HN 0.610 nan 8.190 nan 0.000 0.466 35 P HA 0.336 nan 4.420 nan 0.000 0.282 35 P C -0.724 176.548 177.300 -0.047 0.000 1.287 35 P CA -0.520 62.562 63.100 -0.030 0.000 0.792 35 P CB 1.367 33.064 31.700 -0.005 0.000 1.163 36 S N -1.255 114.416 115.700 -0.048 0.000 2.614 36 S HA 0.615 5.085 4.470 -0.001 0.000 0.275 36 S C -0.189 174.379 174.600 -0.052 0.000 1.161 36 S CA -0.625 57.543 58.200 -0.054 0.000 0.969 36 S CB 0.376 63.538 63.200 -0.064 0.000 1.059 36 S HN 0.643 nan 8.310 nan 0.000 0.482 37 G N 2.111 110.883 108.800 -0.046 0.000 2.547 37 G HA2 0.718 4.677 3.960 -0.001 0.000 0.291 37 G HA3 0.718 4.677 3.960 -0.001 0.000 0.291 37 G C -0.310 174.572 174.900 -0.029 0.000 1.211 37 G CA -0.241 44.834 45.100 -0.042 0.000 0.950 37 G HN 1.104 nan 8.290 nan 0.000 0.504 38 A N -0.703 122.110 122.820 -0.013 0.000 2.355 38 A HA 0.636 4.955 4.320 -0.001 0.000 0.324 38 A C 0.334 177.931 177.584 0.021 0.000 1.117 38 A CA -0.638 51.403 52.037 0.006 0.000 0.785 38 A CB 0.471 19.480 19.000 0.015 0.000 1.254 38 A HN 0.980 nan 8.150 nan 0.000 0.453 39 N N 0.541 119.251 118.700 0.018 0.000 2.699 39 N HA -0.175 4.564 4.740 -0.001 0.000 0.256 39 N C 0.134 175.637 175.510 -0.012 0.000 0.993 39 N CA 0.991 54.046 53.050 0.009 0.000 0.759 39 N CB -1.089 37.416 38.487 0.030 0.000 0.906 39 N HN 0.970 nan 8.380 nan 0.000 0.541 40 T N -2.472 112.070 114.554 -0.020 0.000 2.926 40 T HA 0.382 4.732 4.350 -0.001 0.000 0.307 40 T C 1.246 175.919 174.700 -0.046 0.000 1.059 40 T CA -0.381 61.702 62.100 -0.029 0.000 1.122 40 T CB 1.263 70.114 68.868 -0.029 0.000 0.972 40 T HN 0.343 nan 8.240 nan 0.000 0.545 41 G N 0.778 109.551 108.800 -0.046 0.000 2.353 41 G HA2 0.221 4.180 3.960 -0.001 0.000 0.239 41 G HA3 0.221 4.180 3.960 -0.001 0.000 0.239 41 G C 1.091 175.925 174.900 -0.111 0.000 1.295 41 G CA -0.264 44.795 45.100 -0.068 0.000 0.884 41 G HN 0.924 nan 8.290 nan 0.000 0.537 42 V N 2.560 122.342 119.914 -0.220 0.000 2.568 42 V HA -0.168 3.952 4.120 -0.001 0.000 0.253 42 V C 1.831 177.737 176.094 -0.313 0.000 1.072 42 V CA 1.895 64.010 62.300 -0.308 0.000 1.084 42 V CB -0.546 31.023 31.823 -0.424 0.000 0.676 42 V HN 0.791 nan 8.190 nan 0.000 0.469 43 H N -0.008 119.051 119.070 -0.019 0.000 2.539 43 H HA 0.308 4.864 4.556 -0.001 0.000 0.269 43 H C 0.788 176.105 175.328 -0.017 0.000 0.980 43 H CA -0.164 55.876 56.048 -0.014 0.000 1.152 43 H CB -0.013 29.742 29.762 -0.012 0.000 1.407 43 H HN 0.614 nan 8.280 nan 0.000 0.564 44 E N 1.022 121.252 120.200 0.050 0.000 2.398 44 E HA 0.328 4.678 4.350 -0.001 0.000 0.263 44 E C 0.317 176.926 176.600 0.015 0.000 1.046 44 E CA -0.390 56.024 56.400 0.024 0.000 0.908 44 E CB 1.242 30.941 29.700 -0.002 0.000 0.963 44 E HN 0.232 nan 8.360 nan 0.000 0.431 45 A N 2.570 125.394 122.820 0.007 0.000 2.520 45 A HA -0.002 4.317 4.320 -0.001 0.000 0.235 45 A C -0.067 177.511 177.584 -0.011 0.000 1.065 45 A CA -0.279 51.756 52.037 -0.002 0.000 0.764 45 A CB 0.103 19.097 19.000 -0.009 0.000 1.002 45 A HN 0.513 nan 8.150 nan 0.000 0.502 46 L N 1.371 122.587 121.223 -0.012 0.000 2.477 46 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 46 L C 0.654 177.510 176.870 -0.024 0.000 1.157 46 L CA 0.462 55.293 54.840 -0.016 0.000 0.889 46 L CB 0.279 42.331 42.059 -0.012 0.000 1.158 46 L HN 0.752 nan 8.230 nan 0.000 0.473 47 E N 6.409 126.592 120.200 -0.029 0.000 2.089 47 E HA 0.139 4.488 4.350 -0.001 0.000 0.284 47 E C -0.579 175.998 176.600 -0.039 0.000 1.023 47 E CA -0.486 55.890 56.400 -0.041 0.000 0.819 47 E CB 0.751 30.423 29.700 -0.047 0.000 1.076 47 E HN 0.748 nan 8.360 nan 0.000 0.396 48 M N 5.751 125.327 119.600 -0.039 0.000 2.146 48 M HA 0.221 4.700 4.480 -0.001 0.000 0.352 48 M C -0.811 175.457 176.300 -0.053 0.000 1.343 48 M CA -0.215 55.069 55.300 -0.025 0.000 1.115 48 M CB 0.293 32.891 32.600 -0.004 0.000 1.657 48 M HN 0.359 nan 8.290 nan 0.000 0.471 49 R N 3.273 123.743 120.500 -0.050 0.000 2.778 49 R HA 0.283 4.622 4.340 -0.001 0.000 0.277 49 R C -0.060 176.175 176.300 -0.109 0.000 0.977 49 R CA -0.676 55.370 56.100 -0.090 0.000 0.950 49 R CB 1.255 31.516 30.300 -0.065 0.000 1.165 49 R HN 0.696 nan 8.270 nan 0.000 0.474 50 D N 0.568 120.837 120.400 -0.218 0.000 2.149 50 D HA -0.002 4.638 4.640 -0.001 0.000 0.201 50 D C 1.033 177.264 176.300 -0.115 0.000 0.972 50 D CA 1.476 55.235 54.000 -0.402 0.000 0.835 50 D CB 0.088 40.594 40.800 -0.490 0.000 0.966 50 D HN 0.909 nan 8.370 nan 0.000 0.476 51 G N 1.550 110.323 108.800 -0.044 0.000 2.179 51 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 51 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 51 G C -0.111 174.805 174.900 0.027 0.000 1.010 51 G CA 0.384 45.490 45.100 0.009 0.000 0.736 51 G HN 0.351 nan 8.290 nan 0.000 0.513 52 D N 0.379 120.795 120.400 0.027 0.000 2.393 52 D HA 0.565 5.205 4.640 -0.001 0.000 0.232 52 D C 1.597 177.922 176.300 0.042 0.000 1.192 52 D CA 0.682 54.707 54.000 0.042 0.000 0.882 52 D CB 0.462 41.291 40.800 0.049 0.000 1.038 52 D HN 0.465 nan 8.370 nan 0.000 0.499 53 K N 2.059 122.478 120.400 0.031 0.000 2.218 53 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 53 K C 1.808 178.415 176.600 0.012 0.000 1.046 53 K CA 1.870 58.173 56.287 0.025 0.000 0.933 53 K CB -0.870 31.641 32.500 0.019 0.000 0.728 53 K HN 0.551 nan 8.250 nan 0.000 0.454 54 S N -0.744 114.956 115.700 -0.001 0.000 2.603 54 S HA 0.150 4.620 4.470 -0.001 0.000 0.220 54 S C 0.385 174.938 174.600 -0.078 0.000 0.967 54 S CA -0.062 58.119 58.200 -0.032 0.000 0.920 54 S CB -0.021 63.161 63.200 -0.030 0.000 0.773 54 S HN 0.549 nan 8.310 nan 0.000 0.529 55 K N 0.600 120.966 120.400 -0.058 0.000 2.565 55 K HA 0.226 4.546 4.320 -0.001 0.000 0.249 55 K C -1.033 175.610 176.600 0.071 0.000 0.958 55 K CA -0.715 55.472 56.287 -0.167 0.000 0.806 55 K CB 1.001 33.385 32.500 -0.193 0.000 1.194 55 K HN 0.183 nan 8.250 nan 0.000 0.434 56 W N 4.268 125.575 121.300 0.011 0.000 5.271 56 W HA -0.264 4.396 4.660 0.000 0.000 0.364 56 W C -0.163 176.358 176.519 0.004 0.000 1.342 56 W CA 0.459 57.814 57.345 0.016 0.000 0.899 56 W CB -1.732 27.723 29.460 -0.008 0.000 2.450 56 W HN 0.824 nan 8.180 nan 0.000 1.508 57 M N -1.838 117.855 119.600 0.154 0.000 2.682 57 M HA -0.243 4.237 4.480 -0.001 0.000 0.196 57 M C 1.371 177.725 176.300 0.090 0.000 0.542 57 M CA 2.260 57.620 55.300 0.099 0.000 0.593 57 M CB -2.665 29.991 32.600 0.094 0.000 2.183 57 M HN 1.027 nan 8.290 nan 0.000 0.663 58 G N -0.330 108.532 108.800 0.103 0.000 2.162 58 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 58 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 58 G C 0.738 175.674 174.900 0.059 0.000 0.976 58 G CA 0.801 45.945 45.100 0.073 0.000 0.655 58 G HN 0.569 nan 8.290 nan 0.000 0.533 59 K N 0.790 121.246 120.400 0.093 0.000 2.446 59 K HA 0.335 4.654 4.320 -0.001 0.000 0.203 59 K C 1.611 178.151 176.600 -0.101 0.000 1.027 59 K CA 0.118 56.408 56.287 0.004 0.000 1.166 59 K CB 0.509 33.011 32.500 0.005 0.000 0.869 59 K HN 0.411 nan 8.250 nan 0.000 0.504 60 G N 0.867 109.655 108.800 -0.021 0.000 2.630 60 G HA2 0.075 4.034 3.960 -0.001 0.000 0.236 60 G HA3 0.075 4.034 3.960 -0.001 0.000 0.236 60 G C 0.645 175.347 174.900 -0.330 0.000 1.248 60 G CA -0.281 44.684 45.100 -0.226 0.000 0.844 60 G HN 0.139 nan 8.290 nan 0.000 0.588 61 V N 0.274 119.921 119.914 -0.446 0.000 2.988 61 V HA 0.299 4.418 4.120 -0.001 0.000 0.356 61 V C 1.708 177.661 176.094 -0.235 0.000 1.380 61 V CA -0.144 61.969 62.300 -0.312 0.000 1.184 61 V CB -0.491 31.148 31.823 -0.307 0.000 1.204 61 V HN 0.626 nan 8.190 nan 0.000 0.530 62 L N -0.241 120.857 121.223 -0.208 0.000 2.083 62 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 62 L C 2.676 179.577 176.870 0.050 0.000 1.083 62 L CA 2.349 57.151 54.840 -0.063 0.000 0.752 62 L CB -0.810 41.275 42.059 0.043 0.000 0.899 62 L HN 0.516 nan 8.230 nan 0.000 0.433 63 H N -0.608 118.437 119.070 -0.042 0.000 2.357 63 H HA -0.064 4.492 4.556 -0.001 0.000 0.301 63 H C 2.387 177.683 175.328 -0.053 0.000 1.082 63 H CA 0.658 56.686 56.048 -0.035 0.000 1.342 63 H CB 0.109 29.857 29.762 -0.024 0.000 1.389 63 H HN 0.382 nan 8.280 nan 0.000 0.511 64 A N 0.847 123.694 122.820 0.044 0.000 1.902 64 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 64 A C 2.601 180.152 177.584 -0.056 0.000 1.181 64 A CA 1.345 53.368 52.037 -0.023 0.000 0.623 64 A CB -0.806 18.155 19.000 -0.065 0.000 0.818 64 A HN 0.193 nan 8.150 nan 0.000 0.443 65 V N 0.370 120.233 119.914 -0.085 0.000 2.332 65 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 65 V C 2.558 178.600 176.094 -0.087 0.000 1.055 65 V CA 2.458 64.685 62.300 -0.121 0.000 1.038 65 V CB -0.657 31.073 31.823 -0.154 0.000 0.651 65 V HN 0.712 nan 8.190 nan 0.000 0.450 66 K N 0.099 120.480 120.400 -0.032 0.000 2.097 66 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 66 K C 2.005 178.596 176.600 -0.014 0.000 1.049 66 K CA 1.666 57.947 56.287 -0.011 0.000 0.933 66 K CB -0.179 32.336 32.500 0.026 0.000 0.717 66 K HN 0.420 nan 8.250 nan 0.000 0.442 67 N N 0.480 119.172 118.700 -0.013 0.000 2.223 67 N HA -0.137 4.603 4.740 -0.001 0.000 0.185 67 N C 1.728 177.228 175.510 -0.017 0.000 1.016 67 N CA 1.159 54.202 53.050 -0.013 0.000 0.863 67 N CB -0.178 38.301 38.487 -0.013 0.000 0.983 67 N HN 0.038 nan 8.380 nan 0.000 0.429 68 V N 1.640 121.529 119.914 -0.043 0.000 2.283 68 V HA -0.135 3.984 4.120 -0.001 0.000 0.243 68 V C 1.919 177.994 176.094 -0.032 0.000 1.039 68 V CA 1.327 63.595 62.300 -0.052 0.000 1.016 68 V CB -0.434 31.327 31.823 -0.104 0.000 0.650 68 V HN 0.287 nan 8.190 nan 0.000 0.449 69 N N 0.340 119.012 118.700 -0.047 0.000 2.188 69 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 69 N C 1.359 176.887 175.510 0.030 0.000 1.018 69 N CA 1.562 54.606 53.050 -0.009 0.000 0.858 69 N CB -0.197 38.275 38.487 -0.026 0.000 0.989 69 N HN 0.483 nan 8.380 nan 0.000 0.426 70 D N -0.931 119.481 120.400 0.021 0.000 2.392 70 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 70 D C 1.706 178.028 176.300 0.036 0.000 1.046 70 D CA 0.212 54.230 54.000 0.030 0.000 0.865 70 D CB 0.711 41.522 40.800 0.020 0.000 0.969 70 D HN 0.012 nan 8.370 nan 0.000 0.509 71 V N -0.016 119.919 119.914 0.035 0.000 3.001 71 V HA 0.120 4.240 4.120 -0.001 0.000 0.228 71 V C 2.230 178.374 176.094 0.083 0.000 1.204 71 V CA 0.016 62.342 62.300 0.044 0.000 1.247 71 V CB -0.054 31.781 31.823 0.021 0.000 1.093 71 V HN -0.023 nan 8.190 nan 0.000 0.504 72 I N 1.244 121.863 120.570 0.082 0.000 2.179 72 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 72 I C 2.749 178.989 176.117 0.205 0.000 1.088 72 I CA 1.737 63.128 61.300 0.152 0.000 1.357 72 I CB -0.543 37.512 38.000 0.091 0.000 1.051 72 I HN 0.328 nan 8.210 nan 0.000 0.409 73 A N 1.408 124.299 122.820 0.117 0.000 1.851 73 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 73 A C 0.112 177.794 177.584 0.163 0.000 1.195 73 A CA 1.963 54.073 52.037 0.121 0.000 0.622 73 A CB -2.113 16.933 19.000 0.076 0.000 0.831 73 A HN 0.272 nan 8.150 nan 0.000 0.444 74 P HA -0.147 nan 4.420 nan 0.000 0.216 74 P C 1.644 179.030 177.300 0.144 0.000 1.153 74 P CA 2.151 65.321 63.100 0.117 0.000 0.858 74 P CB -0.191 31.563 31.700 0.090 0.000 0.789 75 A N -1.507 121.435 122.820 0.204 0.000 1.897 75 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 75 A C 2.138 179.872 177.584 0.250 0.000 1.181 75 A CA 1.038 53.242 52.037 0.279 0.000 0.620 75 A CB -1.714 17.511 19.000 0.375 0.000 0.821 75 A HN 0.103 nan 8.150 nan 0.000 0.443 76 F N 0.723 120.747 119.950 0.123 0.000 2.102 76 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 76 F C 2.266 177.957 175.800 -0.182 0.000 1.105 76 F CA 1.961 59.880 58.000 -0.136 0.000 1.239 76 F CB -0.148 38.859 39.000 0.011 0.000 0.991 76 F HN 0.030 nan 8.300 nan 0.000 0.474 77 V N 0.219 120.247 119.914 0.190 0.000 2.490 77 V HA -0.284 3.835 4.120 -0.001 0.000 0.250 77 V C 1.918 177.999 176.094 -0.022 0.000 1.061 77 V CA 1.963 64.321 62.300 0.096 0.000 1.064 77 V CB -0.662 31.228 31.823 0.112 0.000 0.670 77 V HN 0.269 nan 8.190 nan 0.000 0.461 78 K N 0.035 120.417 120.400 -0.030 0.000 2.444 78 K HA 0.267 4.586 4.320 -0.001 0.000 0.193 78 K C 1.692 178.223 176.600 -0.116 0.000 1.024 78 K CA 0.635 56.896 56.287 -0.044 0.000 1.077 78 K CB 0.154 32.660 32.500 0.009 0.000 0.833 78 K HN 0.448 nan 8.250 nan 0.000 0.517 79 A N 1.473 124.126 122.820 -0.278 0.000 2.238 79 A HA -0.023 4.296 4.320 -0.001 0.000 0.210 79 A C 0.647 178.013 177.584 -0.364 0.000 1.179 79 A CA 0.125 51.910 52.037 -0.420 0.000 0.827 79 A CB -0.247 18.125 19.000 -1.047 0.000 0.856 79 A HN 0.468 nan 8.150 nan 0.000 0.488 80 N N -0.927 117.602 118.700 -0.285 0.000 2.758 80 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 80 N C -0.666 174.703 175.510 -0.235 0.000 1.076 80 N CA 0.608 53.539 53.050 -0.198 0.000 0.696 80 N CB -2.039 36.371 38.487 -0.129 0.000 0.979 80 N HN 0.518 nan 8.380 nan 0.000 0.550 81 I N 0.038 120.396 120.570 -0.352 0.000 2.428 81 I HA 0.102 4.271 4.170 -0.001 0.000 0.289 81 I C 0.663 176.676 176.117 -0.174 0.000 1.019 81 I CA -0.575 60.518 61.300 -0.346 0.000 1.351 81 I CB 0.744 38.352 38.000 -0.653 0.000 1.412 81 I HN 0.182 nan 8.210 nan 0.000 0.513 82 D N 5.631 125.964 120.400 -0.112 0.000 2.365 82 D HA 0.081 4.720 4.640 -0.001 0.000 0.237 82 D C 1.069 177.356 176.300 -0.021 0.000 1.190 82 D CA -0.416 53.551 54.000 -0.054 0.000 0.867 82 D CB 1.294 42.071 40.800 -0.039 0.000 1.050 82 D HN 0.362 nan 8.370 nan 0.000 0.491 83 V N 2.570 122.484 119.914 -0.000 0.000 2.688 83 V HA -0.209 3.910 4.120 -0.001 0.000 0.256 83 V C 1.877 177.989 176.094 0.031 0.000 1.084 83 V CA 1.192 63.514 62.300 0.037 0.000 1.103 83 V CB -0.718 31.119 31.823 0.023 0.000 0.688 83 V HN 0.388 nan 8.190 nan 0.000 0.480 84 K N 0.593 120.996 120.400 0.004 0.000 2.211 84 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 84 K C 0.975 177.642 176.600 0.113 0.000 1.050 84 K CA 1.220 57.534 56.287 0.045 0.000 0.945 84 K CB -0.219 32.287 32.500 0.010 0.000 0.732 84 K HN 0.490 nan 8.250 nan 0.000 0.451 85 D N 1.158 121.597 120.400 0.064 0.000 2.517 85 D HA -0.017 4.623 4.640 -0.001 0.000 0.220 85 D C 0.825 177.167 176.300 0.069 0.000 1.158 85 D CA 0.065 54.097 54.000 0.055 0.000 0.992 85 D CB 1.000 41.814 40.800 0.022 0.000 1.058 85 D HN -0.057 nan 8.370 nan 0.000 0.516 86 Q N 3.056 122.910 119.800 0.090 0.000 2.124 86 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 86 Q C 1.478 177.522 176.000 0.073 0.000 0.977 86 Q CA 1.594 57.454 55.803 0.095 0.000 0.850 86 Q CB 0.199 28.990 28.738 0.088 0.000 0.901 86 Q HN 0.357 nan 8.270 nan 0.000 0.429 87 K N -0.643 119.788 120.400 0.051 0.000 2.057 87 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 87 K C 2.023 178.654 176.600 0.052 0.000 1.049 87 K CA 1.193 57.505 56.287 0.042 0.000 0.931 87 K CB -0.278 32.237 32.500 0.026 0.000 0.714 87 K HN 0.285 nan 8.250 nan 0.000 0.440 88 A N 0.996 123.843 122.820 0.046 0.000 1.902 88 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 88 A C 2.371 180.000 177.584 0.076 0.000 1.181 88 A CA 1.374 53.437 52.037 0.043 0.000 0.623 88 A CB -0.692 18.311 19.000 0.005 0.000 0.818 88 A HN 0.068 nan 8.150 nan 0.000 0.443 89 V N 0.779 120.749 119.914 0.093 0.000 2.282 89 V HA -0.287 3.832 4.120 -0.001 0.000 0.249 89 V C 2.176 178.418 176.094 0.246 0.000 1.057 89 V CA 2.473 64.885 62.300 0.188 0.000 1.032 89 V CB -0.737 31.223 31.823 0.228 0.000 0.645 89 V HN 0.532 nan 8.190 nan 0.000 0.447 90 D N -0.623 119.872 120.400 0.159 0.000 2.162 90 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 90 D C 1.918 178.283 176.300 0.108 0.000 0.967 90 D CA 1.017 55.093 54.000 0.126 0.000 0.840 90 D CB -0.348 40.497 40.800 0.075 0.000 0.972 90 D HN 0.390 nan 8.370 nan 0.000 0.482 91 D N 0.191 120.649 120.400 0.097 0.000 2.133 91 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 91 D C 1.786 178.137 176.300 0.086 0.000 0.997 91 D CA 0.527 54.570 54.000 0.071 0.000 0.840 91 D CB -0.442 40.395 40.800 0.062 0.000 0.947 91 D HN 0.177 nan 8.370 nan 0.000 0.452 92 F N 1.042 120.996 119.950 0.008 0.000 2.075 92 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 92 F C 2.211 178.041 175.800 0.049 0.000 1.113 92 F CA 1.174 59.175 58.000 0.003 0.000 1.218 92 F CB -0.349 38.616 39.000 -0.058 0.000 0.984 92 F HN -0.106 nan 8.300 nan 0.000 0.472 93 L N -0.013 121.334 121.223 0.206 0.000 2.042 93 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 93 L C 2.469 179.319 176.870 -0.033 0.000 1.076 93 L CA 1.587 56.492 54.840 0.108 0.000 0.749 93 L CB -0.755 41.408 42.059 0.173 0.000 0.893 93 L HN 0.203 nan 8.230 nan 0.000 0.432 94 I N -0.437 120.122 120.570 -0.019 0.000 2.315 94 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 94 I C 2.751 178.818 176.117 -0.083 0.000 1.117 94 I CA 1.483 62.760 61.300 -0.039 0.000 1.404 94 I CB -0.261 37.729 38.000 -0.017 0.000 1.071 94 I HN 0.355 nan 8.210 nan 0.000 0.419 95 S N 0.942 116.564 115.700 -0.130 0.000 2.428 95 S HA -0.068 4.401 4.470 -0.001 0.000 0.230 95 S C 1.973 176.451 174.600 -0.203 0.000 1.014 95 S CA 0.626 58.730 58.200 -0.159 0.000 0.957 95 S CB -0.630 62.465 63.200 -0.176 0.000 0.784 95 S HN 0.394 nan 8.310 nan 0.000 0.499 96 L N 1.664 122.717 121.223 -0.283 0.000 2.017 96 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 96 L C 2.926 179.721 176.870 -0.125 0.000 1.073 96 L CA 2.078 56.776 54.840 -0.238 0.000 0.745 96 L CB -0.677 41.228 42.059 -0.256 0.000 0.894 96 L HN 0.479 nan 8.230 nan 0.000 0.432 97 D N -0.038 120.304 120.400 -0.096 0.000 2.103 97 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 97 D C 1.554 177.822 176.300 -0.054 0.000 0.978 97 D CA 1.374 55.338 54.000 -0.060 0.000 0.829 97 D CB 0.195 40.968 40.800 -0.044 0.000 0.981 97 D HN 0.383 nan 8.370 nan 0.000 0.464 98 G N 0.887 109.652 108.800 -0.058 0.000 2.180 98 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 98 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 98 G C 0.498 175.377 174.900 -0.035 0.000 0.989 98 G CA 1.282 46.353 45.100 -0.048 0.000 0.692 98 G HN 0.695 nan 8.290 nan 0.000 0.526 99 T N -3.917 110.619 114.554 -0.030 0.000 2.885 99 T HA 0.815 5.164 4.350 -0.001 0.000 0.285 99 T C 1.396 176.085 174.700 -0.019 0.000 1.019 99 T CA 0.260 62.347 62.100 -0.022 0.000 1.010 99 T CB 1.999 70.856 68.868 -0.018 0.000 1.022 99 T HN 1.297 nan 8.240 nan 0.000 0.466 100 A N 2.513 125.325 122.820 -0.014 0.000 1.908 100 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 100 A C 1.977 179.556 177.584 -0.008 0.000 1.181 100 A CA 1.807 53.837 52.037 -0.012 0.000 0.627 100 A CB -0.825 18.170 19.000 -0.008 0.000 0.818 100 A HN 0.967 nan 8.150 nan 0.000 0.445 101 N N -1.439 117.259 118.700 -0.004 0.000 2.235 101 N HA 0.041 4.780 4.740 -0.001 0.000 0.209 101 N C -0.262 175.244 175.510 -0.007 0.000 1.122 101 N CA 0.457 53.507 53.050 -0.000 0.000 0.845 101 N CB -0.165 38.327 38.487 0.009 0.000 1.004 101 N HN 0.455 nan 8.380 nan 0.000 0.499 102 K N -0.012 120.380 120.400 -0.013 0.000 3.096 102 K HA -0.160 4.159 4.320 -0.001 0.000 0.266 102 K C 0.415 177.005 176.600 -0.016 0.000 1.043 102 K CA 0.772 57.048 56.287 -0.017 0.000 0.758 102 K CB -1.989 30.499 32.500 -0.019 0.000 1.260 102 K HN 0.546 nan 8.250 nan 0.000 0.481 103 S N -0.833 114.859 115.700 -0.013 0.000 2.528 103 S HA -0.046 4.423 4.470 -0.001 0.000 0.219 103 S C 1.655 176.249 174.600 -0.011 0.000 0.985 103 S CA 0.602 58.796 58.200 -0.010 0.000 0.914 103 S CB 0.296 63.492 63.200 -0.006 0.000 0.776 103 S HN 0.355 nan 8.310 nan 0.000 0.526 104 K N 2.021 122.411 120.400 -0.016 0.000 2.007 104 K HA 0.230 4.550 4.320 -0.001 0.000 0.206 104 K C 1.723 178.312 176.600 -0.018 0.000 1.047 104 K CA 1.417 57.692 56.287 -0.019 0.000 0.937 104 K CB -0.562 31.923 32.500 -0.025 0.000 0.718 104 K HN 0.462 nan 8.250 nan 0.000 0.438 105 L N -1.200 120.011 121.223 -0.020 0.000 2.470 105 L HA 0.330 4.669 4.340 -0.001 0.000 0.219 105 L C 0.325 177.184 176.870 -0.017 0.000 1.071 105 L CA 0.030 54.859 54.840 -0.018 0.000 0.850 105 L CB 0.159 42.206 42.059 -0.020 0.000 1.040 105 L HN 0.445 nan 8.230 nan 0.000 0.475 106 G N -0.215 108.573 108.800 -0.019 0.000 3.055 106 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.686 106 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.686 106 G C 0.507 175.388 174.900 -0.031 0.000 1.087 106 G CA -0.324 44.762 45.100 -0.023 0.000 0.779 106 G HN 0.152 nan 8.290 nan 0.000 0.599 107 A N 1.982 124.783 122.820 -0.032 0.000 2.019 107 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 107 A C 2.230 179.784 177.584 -0.050 0.000 1.164 107 A CA 2.203 54.218 52.037 -0.037 0.000 0.644 107 A CB -0.345 18.636 19.000 -0.032 0.000 0.805 107 A HN 1.675 nan 8.150 nan 0.000 0.449 108 N N 0.208 118.874 118.700 -0.057 0.000 2.515 108 N HA 0.152 4.891 4.740 -0.001 0.000 0.185 108 N C 1.240 176.702 175.510 -0.081 0.000 1.109 108 N CA 1.223 54.229 53.050 -0.074 0.000 0.903 108 N CB -0.354 38.083 38.487 -0.084 0.000 0.969 108 N HN 0.357 nan 8.380 nan 0.000 0.450 109 A N 0.906 123.686 122.820 -0.066 0.000 1.911 109 A HA 0.274 4.593 4.320 -0.001 0.000 0.212 109 A C 2.245 179.791 177.584 -0.063 0.000 1.189 109 A CA 0.170 52.166 52.037 -0.067 0.000 0.639 109 A CB -0.331 18.640 19.000 -0.049 0.000 0.839 109 A HN 0.180 nan 8.150 nan 0.000 0.449 110 I N -0.546 119.995 120.570 -0.049 0.000 2.233 110 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 110 I C 2.390 178.473 176.117 -0.057 0.000 1.093 110 I CA 0.982 62.260 61.300 -0.037 0.000 1.380 110 I CB -0.162 37.826 38.000 -0.020 0.000 1.067 110 I HN 0.375 nan 8.210 nan 0.000 0.413 111 L N 1.119 122.300 121.223 -0.071 0.000 2.046 111 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 111 L C 2.330 179.124 176.870 -0.126 0.000 1.077 111 L CA 2.245 57.027 54.840 -0.096 0.000 0.747 111 L CB -1.223 40.777 42.059 -0.099 0.000 0.896 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 G N -1.251 107.478 108.800 -0.118 0.000 2.422 112 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 112 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 112 G C 1.481 176.304 174.900 -0.128 0.000 1.146 112 G CA 1.069 46.095 45.100 -0.123 0.000 0.769 112 G HN 0.358 nan 8.290 nan 0.000 0.547 113 V N 0.584 120.415 119.914 -0.138 0.000 2.379 113 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 113 V C 2.957 178.961 176.094 -0.149 0.000 1.044 113 V CA 2.021 64.205 62.300 -0.194 0.000 1.036 113 V CB -0.394 31.272 31.823 -0.262 0.000 0.664 113 V HN 0.461 nan 8.190 nan 0.000 0.453 114 S N -0.106 115.538 115.700 -0.093 0.000 2.365 114 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 114 S C 1.939 176.488 174.600 -0.086 0.000 1.039 114 S CA 1.919 60.089 58.200 -0.050 0.000 1.033 114 S CB -0.330 62.840 63.200 -0.050 0.000 0.887 114 S HN 0.501 nan 8.310 nan 0.000 0.447 115 L N 0.795 121.909 121.223 -0.181 0.000 2.056 115 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 115 L C 2.942 179.756 176.870 -0.093 0.000 1.078 115 L CA 1.236 55.904 54.840 -0.288 0.000 0.749 115 L CB -0.740 41.010 42.059 -0.515 0.000 0.901 115 L HN 0.402 nan 8.230 nan 0.000 0.433 116 A N 0.096 122.878 122.820 -0.062 0.000 1.969 116 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 116 A C 2.549 180.136 177.584 0.004 0.000 1.169 116 A CA 1.504 53.551 52.037 0.016 0.000 0.635 116 A CB -0.600 18.409 19.000 0.015 0.000 0.810 116 A HN 0.390 nan 8.150 nan 0.000 0.445 117 A N 0.558 123.364 122.820 -0.024 0.000 1.908 117 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 117 A C 2.538 180.123 177.584 0.001 0.000 1.181 117 A CA 2.527 54.566 52.037 0.003 0.000 0.627 117 A CB -1.042 18.006 19.000 0.080 0.000 0.818 117 A HN 1.056 nan 8.150 nan 0.000 0.445 118 S N -0.185 115.560 115.700 0.076 0.000 2.402 118 S HA -0.180 4.289 4.470 -0.001 0.000 0.229 118 S C 2.008 176.653 174.600 0.074 0.000 1.021 118 S CA 1.160 59.471 58.200 0.185 0.000 0.974 118 S CB -0.472 62.926 63.200 0.330 0.000 0.800 118 S HN 0.633 nan 8.310 nan 0.000 0.484 119 R N 1.459 121.977 120.500 0.030 0.000 2.066 119 R HA 0.102 4.441 4.340 -0.001 0.000 0.232 119 R C 2.836 178.794 176.300 -0.570 0.000 1.131 119 R CA 1.264 57.313 56.100 -0.084 0.000 0.955 119 R CB -0.892 29.472 30.300 0.108 0.000 0.851 119 R HN 0.571 nan 8.270 nan 0.000 0.432 120 A N 1.567 123.917 122.820 -0.784 0.000 1.908 120 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 120 A C 2.420 179.612 177.584 -0.654 0.000 1.181 120 A CA 1.763 53.073 52.037 -1.211 0.000 0.627 120 A CB -0.650 18.005 19.000 -0.576 0.000 0.818 120 A HN 0.403 nan 8.150 nan 0.000 0.445 121 A N -0.066 122.494 122.820 -0.433 0.000 1.883 121 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 121 A C 2.540 179.761 177.584 -0.604 0.000 1.186 121 A CA 2.308 54.068 52.037 -0.462 0.000 0.624 121 A CB -1.143 17.567 19.000 -0.484 0.000 0.822 121 A HN 1.146 nan 8.150 nan 0.000 0.444 122 A N -0.211 122.233 122.820 -0.626 0.000 1.908 122 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 122 A C 2.501 179.927 177.584 -0.264 0.000 1.181 122 A CA 2.346 54.139 52.037 -0.407 0.000 0.627 122 A CB -1.011 17.870 19.000 -0.198 0.000 0.818 122 A HN 1.117 nan 8.150 nan 0.000 0.445 123 A N -0.630 122.016 122.820 -0.290 0.000 1.930 123 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 123 A C 2.035 179.551 177.584 -0.113 0.000 1.175 123 A CA 1.684 53.633 52.037 -0.147 0.000 0.627 123 A CB -0.510 18.429 19.000 -0.103 0.000 0.815 123 A HN 0.671 nan 8.150 nan 0.000 0.443 124 E N 0.086 120.181 120.200 -0.174 0.000 2.110 124 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 124 E C 1.585 178.131 176.600 -0.091 0.000 0.988 124 E CA 1.352 57.686 56.400 -0.109 0.000 0.804 124 E CB -0.085 29.542 29.700 -0.122 0.000 0.745 124 E HN 0.603 nan 8.360 nan 0.000 0.458 125 K N 0.270 120.593 120.400 -0.128 0.000 2.459 125 K HA -0.034 4.285 4.320 -0.001 0.000 0.193 125 K C 0.460 177.023 176.600 -0.062 0.000 1.030 125 K CA 0.425 56.658 56.287 -0.090 0.000 1.026 125 K CB 0.039 32.476 32.500 -0.105 0.000 0.809 125 K HN 0.069 nan 8.250 nan 0.000 0.504 126 N N 0.528 119.190 118.700 -0.063 0.000 2.738 126 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 126 N C -1.179 174.301 175.510 -0.050 0.000 1.047 126 N CA 0.836 53.861 53.050 -0.041 0.000 0.707 126 N CB -1.242 37.232 38.487 -0.021 0.000 0.937 126 N HN 0.114 nan 8.380 nan 0.000 0.545 127 V N -2.601 117.266 119.914 -0.078 0.000 2.962 127 V HA 0.890 5.009 4.120 -0.001 0.000 0.313 127 V C -2.174 173.822 176.094 -0.164 0.000 1.099 127 V CA -1.825 60.413 62.300 -0.104 0.000 0.971 127 V CB 2.126 33.904 31.823 -0.076 0.000 1.028 127 V HN 0.051 nan 8.190 nan 0.000 0.430 128 P HA 0.154 nan 4.420 nan 0.000 0.272 128 P C 0.734 177.799 177.300 -0.391 0.000 1.230 128 P CA -0.305 62.569 63.100 -0.377 0.000 0.788 128 P CB 1.086 32.393 31.700 -0.655 0.000 0.949 129 L N 2.715 123.801 121.223 -0.228 0.000 2.013 129 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 129 L C 2.613 179.412 176.870 -0.118 0.000 1.073 129 L CA 1.993 56.772 54.840 -0.101 0.000 0.753 129 L CB -1.964 40.071 42.059 -0.039 0.000 0.890 129 L HN 0.476 nan 8.230 nan 0.000 0.432 130 Y N -0.832 119.431 120.300 -0.060 0.000 2.256 130 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 130 Y C 2.426 178.360 175.900 0.057 0.000 1.155 130 Y CA 1.583 59.646 58.100 -0.062 0.000 1.203 130 Y CB -1.142 37.234 38.460 -0.138 0.000 0.980 130 Y HN 0.205 nan 8.280 nan 0.000 0.530 131 K N 0.286 120.543 120.400 -0.237 0.000 2.062 131 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 131 K C 2.092 178.739 176.600 0.078 0.000 1.051 131 K CA 1.853 58.169 56.287 0.048 0.000 0.941 131 K CB -0.920 31.515 32.500 -0.109 0.000 0.719 131 K HN 0.528 nan 8.250 nan 0.000 0.440 132 H N 0.323 119.350 119.070 -0.072 0.000 2.352 132 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 132 H C 1.630 176.967 175.328 0.015 0.000 1.097 132 H CA 2.269 58.299 56.048 -0.030 0.000 1.311 132 H CB -0.190 29.542 29.762 -0.051 0.000 1.377 132 H HN 0.210 nan 8.280 nan 0.000 0.504 133 L N -0.553 120.622 121.223 -0.080 0.000 2.093 133 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 133 L C 2.851 179.701 176.870 -0.034 0.000 1.085 133 L CA 0.844 55.623 54.840 -0.100 0.000 0.755 133 L CB -0.691 41.344 42.059 -0.039 0.000 0.904 133 L HN 0.390 nan 8.230 nan 0.000 0.435 134 A N 0.199 123.051 122.820 0.054 0.000 1.908 134 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 134 A C 1.916 179.496 177.584 -0.007 0.000 1.181 134 A CA 2.059 54.131 52.037 0.059 0.000 0.627 134 A CB -0.496 18.588 19.000 0.139 0.000 0.818 134 A HN 0.346 nan 8.150 nan 0.000 0.445 135 D N 0.115 120.501 120.400 -0.024 0.000 2.097 135 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 135 D C 1.941 178.198 176.300 -0.072 0.000 0.989 135 D CA 1.025 55.004 54.000 -0.035 0.000 0.827 135 D CB -0.414 40.388 40.800 0.004 0.000 0.966 135 D HN 0.442 nan 8.370 nan 0.000 0.456 136 L N 0.795 121.922 121.223 -0.161 0.000 2.131 136 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 136 L C 2.129 178.966 176.870 -0.055 0.000 1.092 136 L CA 1.369 56.125 54.840 -0.141 0.000 0.759 136 L CB -0.345 41.580 42.059 -0.224 0.000 0.903 136 L HN 0.085 nan 8.230 nan 0.000 0.435 137 S N -2.222 113.459 115.700 -0.032 0.000 2.556 137 S HA 0.081 4.551 4.470 -0.001 0.000 0.216 137 S C 0.805 175.412 174.600 0.012 0.000 0.970 137 S CA -0.352 57.855 58.200 0.011 0.000 0.912 137 S CB 0.259 63.487 63.200 0.047 0.000 0.790 137 S HN 0.192 nan 8.310 nan 0.000 0.504 138 K N 1.779 122.174 120.400 -0.010 0.000 3.071 138 K HA -0.140 4.179 4.320 -0.001 0.000 0.265 138 K C 0.017 176.600 176.600 -0.028 0.000 1.060 138 K CA 0.842 57.118 56.287 -0.017 0.000 0.767 138 K CB -2.427 30.066 32.500 -0.012 0.000 1.241 138 K HN 0.787 nan 8.250 nan 0.000 0.486 139 S N -0.494 115.187 115.700 -0.032 0.000 2.616 139 S HA 0.404 4.873 4.470 -0.001 0.000 0.277 139 S C 0.152 174.685 174.600 -0.112 0.000 1.234 139 S CA -0.979 57.185 58.200 -0.060 0.000 1.028 139 S CB 1.885 65.067 63.200 -0.029 0.000 0.988 139 S HN 0.290 nan 8.310 nan 0.000 0.522 140 K N 0.543 120.858 120.400 -0.141 0.000 2.382 140 K HA 0.176 4.495 4.320 -0.001 0.000 0.275 140 K C 0.586 177.002 176.600 -0.306 0.000 1.009 140 K CA 0.358 56.539 56.287 -0.177 0.000 0.970 140 K CB 0.305 32.718 32.500 -0.145 0.000 0.934 140 K HN 0.885 nan 8.250 nan 0.000 0.479 141 T N -1.063 113.267 114.554 -0.374 0.000 3.145 141 T HA 0.107 4.456 4.350 -0.001 0.000 0.281 141 T C -0.315 174.147 174.700 -0.397 0.000 1.003 141 T CA -0.343 61.319 62.100 -0.730 0.000 0.901 141 T CB -0.060 68.328 68.868 -0.799 0.000 1.112 141 T HN 0.389 nan 8.240 nan 0.000 0.535 142 S N 1.871 117.451 115.700 -0.200 0.000 2.112 142 S HA 0.558 5.027 4.470 -0.001 0.000 0.151 142 S C -2.905 171.665 174.600 -0.050 0.000 1.723 142 S CA -1.031 57.120 58.200 -0.082 0.000 1.263 142 S CB 0.905 64.071 63.200 -0.058 0.000 1.194 142 S HN 0.318 nan 8.310 nan 0.000 0.419 143 P HA 0.474 nan 4.420 nan 0.000 0.285 143 P C -0.707 176.575 177.300 -0.030 0.000 1.285 143 P CA -0.778 62.327 63.100 0.009 0.000 0.854 143 P CB 0.743 32.480 31.700 0.061 0.000 1.180 144 Y N -0.950 119.348 120.300 -0.003 0.000 2.459 144 Y HA 0.221 4.770 4.550 -0.001 0.000 0.349 144 Y C 0.863 176.750 175.900 -0.022 0.000 1.266 144 Y CA 0.365 58.455 58.100 -0.018 0.000 1.483 144 Y CB 0.339 38.775 38.460 -0.040 0.000 1.362 144 Y HN -0.047 nan 8.280 nan 0.000 0.628 145 V N 4.023 124.029 119.914 0.154 0.000 2.444 145 V HA 0.297 4.416 4.120 -0.001 0.000 0.294 145 V C -0.398 175.736 176.094 0.068 0.000 1.022 145 V CA -1.024 61.324 62.300 0.080 0.000 0.850 145 V CB 1.277 33.116 31.823 0.028 0.000 0.992 145 V HN 0.499 nan 8.190 nan 0.000 0.426 146 L N 7.436 128.707 121.223 0.080 0.000 2.350 146 L HA 0.498 4.838 4.340 -0.001 0.000 0.275 146 L C -2.136 174.814 176.870 0.134 0.000 1.099 146 L CA -1.637 53.257 54.840 0.090 0.000 0.808 146 L CB 1.340 43.511 42.059 0.186 0.000 1.149 146 L HN 0.400 nan 8.230 nan 0.000 0.442 147 P HA 0.122 nan 4.420 nan 0.000 0.282 147 P C -0.608 176.913 177.300 0.368 0.000 1.249 147 P CA -0.399 62.814 63.100 0.189 0.000 0.806 147 P CB 1.368 33.170 31.700 0.170 0.000 0.984 148 V N 5.096 125.115 119.914 0.174 0.000 2.485 148 V HA 0.089 4.208 4.120 -0.001 0.000 0.287 148 V C -1.648 174.627 176.094 0.301 0.000 1.022 148 V CA -1.027 61.412 62.300 0.233 0.000 1.067 148 V CB 0.042 31.862 31.823 -0.006 0.000 0.967 148 V HN 0.580 nan 8.190 nan 0.000 0.479 149 P HA 0.240 nan 4.420 nan 0.000 0.282 149 P C -0.821 176.504 177.300 0.041 0.000 1.274 149 P CA -0.214 63.006 63.100 0.201 0.000 0.770 149 P CB 0.323 32.098 31.700 0.126 0.000 0.867 150 F N 3.667 123.595 119.950 -0.036 0.000 2.368 150 F HA 0.252 4.778 4.527 -0.001 0.000 0.362 150 F C 0.868 176.633 175.800 -0.058 0.000 1.137 150 F CA -0.553 57.408 58.000 -0.065 0.000 1.161 150 F CB 0.378 39.335 39.000 -0.072 0.000 1.265 150 F HN 0.029 nan 8.300 nan 0.000 0.530 151 L N 4.282 125.511 121.223 0.010 0.000 2.278 151 L HA 0.182 4.522 4.340 -0.001 0.000 0.287 151 L C 0.650 177.549 176.870 0.048 0.000 1.072 151 L CA -0.456 54.381 54.840 -0.006 0.000 0.819 151 L CB 0.260 42.280 42.059 -0.065 0.000 1.176 151 L HN 0.554 nan 8.230 nan 0.000 0.435 152 N N 2.826 121.570 118.700 0.072 0.000 2.411 152 N HA -0.006 4.734 4.740 -0.001 0.000 0.261 152 N C 0.497 176.091 175.510 0.140 0.000 1.248 152 N CA 0.210 53.334 53.050 0.124 0.000 0.885 152 N CB 1.451 40.031 38.487 0.154 0.000 1.062 152 N HN 0.548 nan 8.380 nan 0.000 0.471 153 V N 2.055 122.075 119.914 0.176 0.000 3.368 153 V HA 0.432 4.552 4.120 -0.001 0.000 0.255 153 V C 0.354 176.539 176.094 0.152 0.000 1.466 153 V CA -0.098 62.329 62.300 0.212 0.000 1.095 153 V CB 0.105 32.032 31.823 0.174 0.000 0.899 153 V HN 0.470 nan 8.190 nan 0.000 0.440 154 L N 1.648 122.964 121.223 0.155 0.000 2.455 154 L HA 0.661 5.000 4.340 -0.001 0.000 0.264 154 L C -1.722 175.275 176.870 0.212 0.000 0.968 154 L CA -0.289 54.611 54.840 0.101 0.000 0.827 154 L CB 2.311 44.341 42.059 -0.047 0.000 1.317 154 L HN 0.248 nan 8.230 nan 0.000 0.407 155 N N 2.716 121.512 118.700 0.160 0.000 2.269 155 N HA 0.702 5.441 4.740 -0.001 0.000 0.304 155 N C -0.626 174.981 175.510 0.162 0.000 1.072 155 N CA -0.371 52.806 53.050 0.212 0.000 0.802 155 N CB 2.505 41.138 38.487 0.244 0.000 1.348 155 N HN 0.773 nan 8.380 nan 0.000 0.484 156 G N -0.767 108.144 108.800 0.185 0.000 3.183 156 G HA2 0.689 4.649 3.960 -0.001 0.000 0.247 156 G HA3 0.689 4.649 3.960 -0.001 0.000 0.247 156 G C 0.187 175.154 174.900 0.112 0.000 1.211 156 G CA -0.054 45.127 45.100 0.135 0.000 0.835 156 G HN 0.752 nan 8.290 nan 0.000 0.604 157 G N -0.424 108.456 108.800 0.134 0.000 2.566 157 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.280 157 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.280 157 G C 1.625 176.646 174.900 0.202 0.000 1.225 157 G CA 1.534 46.791 45.100 0.262 0.000 0.966 157 G HN 2.070 nan 8.290 nan 0.000 0.560 158 S N -0.586 115.321 115.700 0.344 0.000 2.547 158 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 158 S C 1.601 176.405 174.600 0.340 0.000 0.980 158 S CA 1.978 60.363 58.200 0.309 0.000 0.941 158 S CB -0.234 63.183 63.200 0.362 0.000 0.763 158 S HN 0.755 nan 8.310 nan 0.000 0.532 159 H N 1.518 120.650 119.070 0.104 0.000 2.539 159 H HA 0.677 5.232 4.556 -0.001 0.000 0.267 159 H C 0.743 176.094 175.328 0.039 0.000 0.982 159 H CA -0.157 55.932 56.048 0.069 0.000 1.146 159 H CB -0.069 29.740 29.762 0.077 0.000 1.382 159 H HN 0.636 nan 8.280 nan 0.000 0.577 160 A N -0.705 122.198 122.820 0.138 0.000 2.594 160 A HA 0.656 4.976 4.320 -0.001 0.000 0.291 160 A C 0.838 178.423 177.584 0.002 0.000 1.105 160 A CA -0.308 51.760 52.037 0.052 0.000 0.694 160 A CB 0.715 19.733 19.000 0.030 0.000 1.291 160 A HN 0.298 nan 8.150 nan 0.000 0.410 161 G N -0.362 108.428 108.800 -0.017 0.000 2.486 161 G HA2 0.592 4.551 3.960 -0.001 0.000 0.272 161 G HA3 0.592 4.551 3.960 -0.001 0.000 0.272 161 G C 0.944 175.811 174.900 -0.054 0.000 1.426 161 G CA 0.505 45.584 45.100 -0.035 0.000 1.058 161 G HN 2.505 nan 8.290 nan 0.000 0.531 162 G N -2.319 106.450 108.800 -0.052 0.000 2.877 162 G HA2 0.268 4.227 3.960 -0.001 0.000 0.279 162 G HA3 0.268 4.227 3.960 -0.001 0.000 0.279 162 G C 0.955 175.804 174.900 -0.085 0.000 1.431 162 G CA 0.603 45.670 45.100 -0.055 0.000 0.883 162 G HN 1.763 nan 8.290 nan 0.000 0.547 163 A N -0.776 121.997 122.820 -0.078 0.000 2.095 163 A HA 0.558 4.878 4.320 -0.001 0.000 0.212 163 A C 1.477 178.991 177.584 -0.117 0.000 1.162 163 A CA 1.366 53.341 52.037 -0.103 0.000 0.753 163 A CB -0.010 18.951 19.000 -0.066 0.000 0.840 163 A HN 2.038 nan 8.150 nan 0.000 0.468 164 L N 0.614 121.791 121.223 -0.077 0.000 2.628 164 L HA 0.246 4.586 4.340 -0.001 0.000 0.274 164 L C 1.217 178.079 176.870 -0.013 0.000 1.209 164 L CA 0.612 55.430 54.840 -0.036 0.000 0.930 164 L CB 0.373 42.423 42.059 -0.015 0.000 1.183 164 L HN 0.214 nan 8.230 nan 0.000 0.492 165 A N 6.052 128.866 122.820 -0.010 0.000 1.943 165 A HA 0.217 4.536 4.320 -0.001 0.000 0.213 165 A C 0.936 178.624 177.584 0.173 0.000 1.181 165 A CA 0.145 52.233 52.037 0.085 0.000 0.653 165 A CB -0.398 18.483 19.000 -0.199 0.000 0.833 165 A HN 0.661 nan 8.150 nan 0.000 0.451 166 L N 0.432 121.718 121.223 0.105 0.000 2.453 166 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 166 L C 1.548 178.493 176.870 0.126 0.000 1.182 166 L CA -0.086 54.829 54.840 0.126 0.000 0.858 166 L CB 0.600 42.671 42.059 0.019 0.000 1.120 166 L HN 0.533 nan 8.230 nan 0.000 0.474 167 Q N 2.066 121.875 119.800 0.015 0.000 2.123 167 Q HA -0.022 4.318 4.340 -0.001 0.000 0.196 167 Q C 0.266 176.256 176.000 -0.017 0.000 0.958 167 Q CA 0.953 56.729 55.803 -0.045 0.000 0.841 167 Q CB 0.533 29.172 28.738 -0.165 0.000 0.915 167 Q HN 0.697 nan 8.270 nan 0.000 0.455 168 E N -0.759 119.354 120.200 -0.144 0.000 2.275 168 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 168 E C -1.707 174.710 176.600 -0.305 0.000 0.882 168 E CA -0.548 55.812 56.400 -0.066 0.000 0.758 168 E CB 1.070 30.757 29.700 -0.022 0.000 1.195 168 E HN 0.067 nan 8.360 nan 0.000 0.419 169 F N 4.156 124.119 119.950 0.021 0.000 2.460 169 F HA 0.474 5.000 4.527 -0.001 0.000 0.341 169 F C -0.040 175.780 175.800 0.033 0.000 1.130 169 F CA -0.621 57.384 58.000 0.009 0.000 0.962 169 F CB 1.582 40.568 39.000 -0.022 0.000 1.171 169 F HN 0.294 nan 8.300 nan 0.000 0.436 170 M N 4.961 124.652 119.600 0.152 0.000 2.508 170 M HA 0.617 5.096 4.480 -0.001 0.000 0.327 170 M C -0.572 175.765 176.300 0.061 0.000 1.160 170 M CA -0.913 54.462 55.300 0.125 0.000 0.980 170 M CB 2.542 35.248 32.600 0.177 0.000 1.693 170 M HN 0.493 nan 8.290 nan 0.000 0.452 171 I N -0.179 120.388 120.570 -0.006 0.000 2.460 171 I HA 0.915 5.085 4.170 -0.001 0.000 0.298 171 I C -0.669 175.276 176.117 -0.287 0.000 0.989 171 I CA -0.788 60.452 61.300 -0.100 0.000 1.173 171 I CB 1.792 39.760 38.000 -0.053 0.000 1.338 171 I HN 0.691 nan 8.210 nan 0.000 0.456 172 A N 5.760 128.317 122.820 -0.438 0.000 2.363 172 A HA 0.710 5.030 4.320 -0.001 0.000 0.296 172 A C -2.646 174.690 177.584 -0.414 0.000 1.237 172 A CA -1.531 50.063 52.037 -0.738 0.000 0.773 172 A CB 0.622 18.701 19.000 -1.534 0.000 1.153 172 A HN 0.598 nan 8.150 nan 0.000 0.473 173 P HA 0.104 nan 4.420 nan 0.000 0.230 173 P C 1.151 178.445 177.300 -0.010 0.000 1.791 173 P CA 0.194 63.203 63.100 -0.150 0.000 1.020 173 P CB -0.106 31.482 31.700 -0.186 0.000 1.977 174 T N -2.857 111.673 114.554 -0.039 0.000 2.995 174 T HA -0.045 4.305 4.350 -0.001 0.000 0.269 174 T C 1.880 176.677 174.700 0.161 0.000 1.091 174 T CA 1.107 63.247 62.100 0.066 0.000 1.128 174 T CB -0.646 68.243 68.868 0.036 0.000 0.891 174 T HN 0.245 nan 8.240 nan 0.000 0.492 175 G N 0.835 109.693 108.800 0.097 0.000 2.985 175 G HA2 0.503 4.463 3.960 -0.001 0.000 0.209 175 G HA3 0.503 4.463 3.960 -0.001 0.000 0.209 175 G C 0.579 175.531 174.900 0.087 0.000 1.165 175 G CA 0.027 45.181 45.100 0.091 0.000 0.776 175 G HN 0.820 nan 8.290 nan 0.000 0.541 176 A N -0.541 122.335 122.820 0.093 0.000 2.366 176 A HA 0.604 4.923 4.320 -0.001 0.000 0.249 176 A C 1.432 179.056 177.584 0.068 0.000 1.084 176 A CA 0.608 52.625 52.037 -0.033 0.000 0.794 176 A CB 0.592 19.425 19.000 -0.279 0.000 1.034 176 A HN 0.462 nan 8.150 nan 0.000 0.491 177 K N -0.096 120.276 120.400 -0.046 0.000 2.354 177 K HA 0.396 4.716 4.320 -0.001 0.000 0.194 177 K C 0.670 177.257 176.600 -0.021 0.000 1.038 177 K CA 1.437 57.754 56.287 0.051 0.000 1.052 177 K CB -0.400 32.119 32.500 0.031 0.000 0.861 177 K HN 1.430 nan 8.250 nan 0.000 0.535 178 T N -5.015 109.339 114.554 -0.333 0.000 2.864 178 T HA 0.521 4.870 4.350 -0.001 0.000 0.299 178 T C 0.453 174.635 174.700 -0.863 0.000 1.166 178 T CA -0.392 61.494 62.100 -0.356 0.000 1.007 178 T CB 1.022 69.802 68.868 -0.146 0.000 1.219 178 T HN 0.080 nan 8.240 nan 0.000 0.506 179 F N 1.676 121.260 119.950 -0.611 0.000 2.134 179 F HA 0.117 4.644 4.527 -0.001 0.000 0.299 179 F C 2.615 178.210 175.800 -0.342 0.000 1.097 179 F CA 2.040 59.750 58.000 -0.483 0.000 1.264 179 F CB -0.810 38.145 39.000 -0.075 0.000 1.001 179 F HN 0.802 nan 8.300 nan 0.000 0.479 180 A N -0.096 122.627 122.820 -0.161 0.000 1.917 180 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 180 A C 2.276 179.684 177.584 -0.294 0.000 1.182 180 A CA 2.053 53.986 52.037 -0.173 0.000 0.633 180 A CB -1.076 17.890 19.000 -0.057 0.000 0.819 180 A HN 0.603 nan 8.150 nan 0.000 0.448 181 E N -0.295 119.708 120.200 -0.328 0.000 2.072 181 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 181 E C 2.189 178.551 176.600 -0.397 0.000 0.985 181 E CA 0.900 57.116 56.400 -0.306 0.000 0.801 181 E CB -0.243 29.298 29.700 -0.265 0.000 0.750 181 E HN 0.532 nan 8.360 nan 0.000 0.452 182 A N 1.251 123.723 122.820 -0.581 0.000 1.877 182 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 182 A C 2.128 179.417 177.584 -0.493 0.000 1.186 182 A CA 1.283 52.993 52.037 -0.545 0.000 0.620 182 A CB -0.650 17.950 19.000 -0.668 0.000 0.822 182 A HN 0.370 nan 8.150 nan 0.000 0.443 183 L N -0.132 120.715 121.223 -0.628 0.000 2.056 183 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 183 L C 2.438 179.142 176.870 -0.278 0.000 1.078 183 L CA 2.287 56.843 54.840 -0.474 0.000 0.749 183 L CB -0.730 41.012 42.059 -0.528 0.000 0.901 183 L HN 0.514 nan 8.230 nan 0.000 0.433 184 R N 0.231 120.583 120.500 -0.246 0.000 2.082 184 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 184 R C 2.439 178.654 176.300 -0.141 0.000 1.136 184 R CA 2.452 58.467 56.100 -0.142 0.000 0.935 184 R CB -0.626 29.605 30.300 -0.116 0.000 0.842 184 R HN 0.611 nan 8.270 nan 0.000 0.430 185 I N -1.720 118.698 120.570 -0.253 0.000 2.286 185 I HA -0.009 4.160 4.170 -0.001 0.000 0.248 185 I C 2.163 178.106 176.117 -0.289 0.000 1.115 185 I CA 1.885 62.930 61.300 -0.425 0.000 1.392 185 I CB -0.939 36.571 38.000 -0.816 0.000 1.065 185 I HN 0.221 nan 8.210 nan 0.000 0.418 186 G N 1.444 110.100 108.800 -0.240 0.000 2.418 186 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 186 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 186 G C 1.820 176.671 174.900 -0.083 0.000 1.158 186 G CA 1.265 46.270 45.100 -0.157 0.000 0.771 186 G HN 0.605 nan 8.290 nan 0.000 0.545 187 S N 0.729 116.375 115.700 -0.091 0.000 2.382 187 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 187 S C 2.009 176.642 174.600 0.055 0.000 1.027 187 S CA 1.784 59.951 58.200 -0.056 0.000 0.991 187 S CB -0.404 62.788 63.200 -0.014 0.000 0.823 187 S HN 0.570 nan 8.310 nan 0.000 0.469 188 E N 0.774 121.045 120.200 0.118 0.000 2.077 188 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 188 E C 2.189 178.892 176.600 0.171 0.000 0.989 188 E CA 1.322 57.844 56.400 0.203 0.000 0.800 188 E CB -0.399 29.447 29.700 0.243 0.000 0.746 188 E HN 0.442 nan 8.360 nan 0.000 0.452 189 V N 0.806 120.804 119.914 0.140 0.000 2.295 189 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 189 V C 2.068 178.203 176.094 0.067 0.000 1.049 189 V CA 2.008 64.372 62.300 0.107 0.000 1.024 189 V CB -0.650 31.223 31.823 0.082 0.000 0.648 189 V HN 0.319 nan 8.190 nan 0.000 0.447 190 Y N 0.699 120.944 120.300 -0.091 0.000 2.114 190 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 190 Y C 2.760 178.574 175.900 -0.143 0.000 1.165 190 Y CA 2.246 60.250 58.100 -0.160 0.000 1.148 190 Y CB -0.395 37.895 38.460 -0.283 0.000 0.972 190 Y HN 0.362 nan 8.280 nan 0.000 0.504 191 H N -0.347 118.763 119.070 0.066 0.000 2.389 191 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 191 H C 2.010 177.295 175.328 -0.071 0.000 1.081 191 H CA 1.375 57.407 56.048 -0.026 0.000 1.345 191 H CB -0.402 29.399 29.762 0.065 0.000 1.393 191 H HN 0.501 nan 8.280 nan 0.000 0.520 192 N N 0.701 119.445 118.700 0.073 0.000 2.166 192 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 192 N C 2.112 177.606 175.510 -0.027 0.000 1.019 192 N CA 0.548 53.613 53.050 0.026 0.000 0.856 192 N CB -0.139 38.369 38.487 0.035 0.000 0.993 192 N HN 0.175 nan 8.380 nan 0.000 0.426 193 L N 2.312 123.489 121.223 -0.076 0.000 2.046 193 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 193 L C 2.133 178.914 176.870 -0.149 0.000 1.077 193 L CA 1.683 56.456 54.840 -0.112 0.000 0.747 193 L CB -0.409 41.563 42.059 -0.144 0.000 0.896 193 L HN -0.080 nan 8.230 nan 0.000 0.432 194 K N -0.469 119.783 120.400 -0.246 0.000 2.009 194 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 194 K C 2.135 178.691 176.600 -0.073 0.000 1.049 194 K CA 1.753 57.920 56.287 -0.201 0.000 0.929 194 K CB -0.533 31.831 32.500 -0.227 0.000 0.714 194 K HN 0.413 nan 8.250 nan 0.000 0.440 195 S N 1.763 117.439 115.700 -0.040 0.000 2.353 195 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 195 S C 2.155 176.752 174.600 -0.004 0.000 1.035 195 S CA 1.090 59.283 58.200 -0.012 0.000 1.025 195 S CB -0.357 62.842 63.200 -0.003 0.000 0.902 195 S HN 0.201 nan 8.310 nan 0.000 0.440 196 L N 1.055 122.275 121.223 -0.004 0.000 2.012 196 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 196 L C 2.728 179.632 176.870 0.057 0.000 1.073 196 L CA 1.408 56.256 54.840 0.013 0.000 0.748 196 L CB -1.189 40.877 42.059 0.012 0.000 0.891 196 L HN 0.349 nan 8.230 nan 0.000 0.431 197 T N -0.724 113.871 114.554 0.069 0.000 2.746 197 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 197 T C 1.895 176.701 174.700 0.178 0.000 1.039 197 T CA 1.192 63.394 62.100 0.169 0.000 1.142 197 T CB -0.070 68.808 68.868 0.016 0.000 0.866 197 T HN 0.288 nan 8.240 nan 0.000 0.444 198 K N 0.870 121.312 120.400 0.069 0.000 2.097 198 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 198 K C 2.383 179.005 176.600 0.038 0.000 1.050 198 K CA 1.045 57.363 56.287 0.052 0.000 0.938 198 K CB -0.091 32.421 32.500 0.020 0.000 0.718 198 K HN 0.227 nan 8.250 nan 0.000 0.442 199 K N 1.172 121.583 120.400 0.019 0.000 2.057 199 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 199 K C 1.991 178.558 176.600 -0.055 0.000 1.050 199 K CA 1.277 57.555 56.287 -0.015 0.000 0.935 199 K CB 0.172 32.660 32.500 -0.020 0.000 0.715 199 K HN 0.020 nan 8.250 nan 0.000 0.439 200 R N -1.471 118.979 120.500 -0.083 0.000 2.140 200 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 200 R C 1.096 177.127 176.300 -0.450 0.000 1.059 200 R CA 0.943 56.857 56.100 -0.310 0.000 1.000 200 R CB 0.200 30.221 30.300 -0.466 0.000 0.910 200 R HN 0.261 nan 8.270 nan 0.000 0.455 201 Y N -0.463 119.819 120.300 -0.029 0.000 2.500 201 Y HA 0.371 4.920 4.550 -0.001 0.000 0.246 201 Y C 0.726 176.613 175.900 -0.021 0.000 1.146 201 Y CA 0.085 58.168 58.100 -0.027 0.000 1.230 201 Y CB 1.511 39.952 38.460 -0.032 0.000 1.214 201 Y HN 0.146 nan 8.280 nan 0.000 0.526 202 G N 0.307 109.160 108.800 0.088 0.000 2.629 202 G HA2 0.057 4.017 3.960 -0.001 0.000 0.686 202 G HA3 0.057 4.017 3.960 -0.001 0.000 0.686 202 G C 0.680 175.610 174.900 0.051 0.000 1.232 202 G CA -0.517 44.614 45.100 0.052 0.000 0.803 202 G HN 0.397 nan 8.290 nan 0.000 0.638 203 A N 0.669 123.507 122.820 0.030 0.000 1.927 203 A HA 0.013 4.333 4.320 -0.001 0.000 0.220 203 A C 2.920 180.519 177.584 0.026 0.000 1.185 203 A CA 3.571 55.622 52.037 0.024 0.000 0.639 203 A CB -0.916 18.093 19.000 0.016 0.000 0.820 203 A HN 2.514 nan 8.150 nan 0.000 0.451 204 S N -0.095 115.621 115.700 0.027 0.000 2.442 204 S HA 0.104 4.574 4.470 -0.001 0.000 0.236 204 S C 1.843 176.455 174.600 0.020 0.000 1.007 204 S CA 1.217 59.431 58.200 0.022 0.000 0.965 204 S CB -0.544 62.668 63.200 0.020 0.000 0.773 204 S HN 1.019 nan 8.310 nan 0.000 0.504 205 A N 0.919 123.756 122.820 0.029 0.000 2.209 205 A HA 0.401 4.720 4.320 -0.001 0.000 0.212 205 A C 2.097 179.676 177.584 -0.010 0.000 1.158 205 A CA 0.838 52.879 52.037 0.006 0.000 0.742 205 A CB -1.207 17.814 19.000 0.036 0.000 0.790 205 A HN 0.655 nan 8.150 nan 0.000 0.472 206 G N -0.171 108.633 108.800 0.006 0.000 2.511 206 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.217 206 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.217 206 G C 0.612 175.515 174.900 0.006 0.000 1.133 206 G CA -0.239 44.857 45.100 -0.006 0.000 0.792 206 G HN 0.461 nan 8.290 nan 0.000 0.539 207 N N 0.288 118.997 118.700 0.015 0.000 2.381 207 N HA 0.236 4.976 4.740 -0.001 0.000 0.241 207 N C 0.302 175.832 175.510 0.034 0.000 1.279 207 N CA 0.128 53.194 53.050 0.028 0.000 0.896 207 N CB 1.680 40.181 38.487 0.022 0.000 1.118 207 N HN 0.156 nan 8.380 nan 0.000 0.438 208 V N -2.086 117.859 119.914 0.052 0.000 2.769 208 V HA 0.875 4.994 4.120 -0.001 0.000 0.312 208 V C 0.847 176.971 176.094 0.051 0.000 1.058 208 V CA -0.838 61.504 62.300 0.070 0.000 0.952 208 V CB 1.196 33.088 31.823 0.115 0.000 1.019 208 V HN 0.599 nan 8.190 nan 0.000 0.445 209 G N 0.985 109.820 108.800 0.057 0.000 2.535 209 G HA2 0.287 4.246 3.960 -0.001 0.000 0.282 209 G HA3 0.287 4.246 3.960 -0.001 0.000 0.282 209 G C 0.200 175.113 174.900 0.022 0.000 1.350 209 G CA 0.086 45.205 45.100 0.031 0.000 1.039 209 G HN 0.786 nan 8.290 nan 0.000 0.509 210 D N -0.422 119.963 120.400 -0.025 0.000 2.178 210 D HA -0.063 4.576 4.640 -0.001 0.000 0.201 210 D C 1.890 178.200 176.300 0.016 0.000 0.980 210 D CA 1.100 55.082 54.000 -0.030 0.000 0.842 210 D CB 0.212 40.952 40.800 -0.101 0.000 0.948 210 D HN 0.607 nan 8.370 nan 0.000 0.472 211 E N -1.010 119.223 120.200 0.055 0.000 2.476 211 E HA 0.298 4.647 4.350 -0.001 0.000 0.196 211 E C 1.052 177.717 176.600 0.107 0.000 1.029 211 E CA 0.192 56.659 56.400 0.112 0.000 0.896 211 E CB 0.867 30.676 29.700 0.183 0.000 1.012 211 E HN 0.232 nan 8.360 nan 0.000 0.475 212 G N 1.142 109.996 108.800 0.090 0.000 2.195 212 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 212 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 212 G C 0.599 175.609 174.900 0.183 0.000 0.984 212 G CA -0.251 44.904 45.100 0.091 0.000 0.633 212 G HN 0.474 nan 8.290 nan 0.000 0.525 213 G N -0.239 108.675 108.800 0.189 0.000 2.539 213 G HA2 0.651 4.610 3.960 -0.001 0.000 0.258 213 G HA3 0.651 4.610 3.960 -0.001 0.000 0.258 213 G C 0.730 175.727 174.900 0.161 0.000 1.202 213 G CA 0.397 45.643 45.100 0.243 0.000 0.851 213 G HN 1.585 nan 8.290 nan 0.000 0.556 214 V N -1.328 118.641 119.914 0.092 0.000 3.051 214 V HA 0.641 4.761 4.120 -0.001 0.000 0.306 214 V C 0.637 176.732 176.094 0.001 0.000 1.083 214 V CA -0.096 62.208 62.300 0.007 0.000 1.104 214 V CB 1.274 33.052 31.823 -0.076 0.000 1.027 214 V HN 1.450 nan 8.190 nan 0.000 0.483 215 A N 3.791 126.596 122.820 -0.025 0.000 3.409 215 A HA 0.669 4.988 4.320 -0.001 0.000 0.282 215 A C -2.113 175.422 177.584 -0.082 0.000 1.064 215 A CA -0.998 51.024 52.037 -0.025 0.000 0.889 215 A CB -0.106 18.916 19.000 0.036 0.000 1.251 215 A HN 0.836 nan 8.150 nan 0.000 0.538 216 P HA 0.238 nan 4.420 nan 0.000 0.278 216 P C -0.715 176.448 177.300 -0.229 0.000 1.266 216 P CA -0.551 62.392 63.100 -0.262 0.000 0.807 216 P CB 0.669 32.020 31.700 -0.583 0.000 1.094 217 N N 1.044 119.650 118.700 -0.157 0.000 2.498 217 N HA 0.173 4.913 4.740 -0.001 0.000 0.277 217 N C -0.026 175.427 175.510 -0.096 0.000 1.208 217 N CA 0.342 53.342 53.050 -0.083 0.000 1.029 217 N CB -0.547 37.934 38.487 -0.010 0.000 1.403 217 N HN 0.378 nan 8.380 nan 0.000 0.500 218 I N 1.666 122.151 120.570 -0.141 0.000 2.437 218 I HA 0.091 4.261 4.170 -0.001 0.000 0.298 218 I C 1.233 177.315 176.117 -0.059 0.000 0.984 218 I CA -0.598 60.633 61.300 -0.116 0.000 1.214 218 I CB 1.820 39.692 38.000 -0.214 0.000 1.365 218 I HN 0.146 nan 8.210 nan 0.000 0.469 219 Q N 2.600 122.387 119.800 -0.021 0.000 2.259 219 Q HA 0.087 4.426 4.340 -0.001 0.000 0.201 219 Q C 0.570 176.553 176.000 -0.029 0.000 0.938 219 Q CA 0.821 56.612 55.803 -0.020 0.000 0.872 219 Q CB 0.171 28.910 28.738 0.002 0.000 0.971 219 Q HN 0.825 nan 8.270 nan 0.000 0.494 220 T N -4.206 110.329 114.554 -0.031 0.000 2.896 220 T HA 0.716 5.065 4.350 -0.001 0.000 0.297 220 T C 0.790 175.461 174.700 -0.048 0.000 1.108 220 T CA -0.264 61.821 62.100 -0.025 0.000 1.004 220 T CB 1.757 70.621 68.868 -0.006 0.000 1.159 220 T HN -0.018 nan 8.240 nan 0.000 0.499 221 A N 0.706 123.526 122.820 0.000 0.000 1.940 221 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 221 A C 1.955 179.489 177.584 -0.083 0.000 1.176 221 A CA 1.857 53.913 52.037 0.031 0.000 0.631 221 A CB -1.011 18.081 19.000 0.152 0.000 0.814 221 A HN 0.919 nan 8.150 nan 0.000 0.446 222 E N -0.325 119.860 120.200 -0.025 0.000 2.072 222 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 222 E C 1.941 178.511 176.600 -0.050 0.000 0.985 222 E CA 1.172 57.571 56.400 -0.001 0.000 0.801 222 E CB -0.237 29.536 29.700 0.122 0.000 0.750 222 E HN 0.809 nan 8.360 nan 0.000 0.452 223 E N 0.520 120.691 120.200 -0.049 0.000 2.085 223 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 223 E C 1.950 178.473 176.600 -0.129 0.000 0.994 223 E CA 1.233 57.607 56.400 -0.043 0.000 0.801 223 E CB -0.107 29.588 29.700 -0.008 0.000 0.743 223 E HN 0.259 nan 8.360 nan 0.000 0.453 224 A N 0.803 123.455 122.820 -0.279 0.000 1.898 224 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 224 A C 2.198 179.495 177.584 -0.478 0.000 1.181 224 A CA 1.084 52.823 52.037 -0.496 0.000 0.620 224 A CB -0.576 17.838 19.000 -0.977 0.000 0.819 224 A HN 0.306 nan 8.150 nan 0.000 0.442 225 L N -0.533 120.401 121.223 -0.483 0.000 2.156 225 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 225 L C 1.912 178.616 176.870 -0.276 0.000 1.095 225 L CA 1.112 55.646 54.840 -0.511 0.000 0.770 225 L CB -0.462 40.950 42.059 -1.079 0.000 0.914 225 L HN 0.279 nan 8.230 nan 0.000 0.439 226 D N -0.114 120.214 120.400 -0.120 0.000 2.144 226 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 226 D C 2.056 178.366 176.300 0.017 0.000 0.978 226 D CA 0.990 55.026 54.000 0.061 0.000 0.833 226 D CB -0.041 40.810 40.800 0.086 0.000 0.961 226 D HN 0.129 nan 8.370 nan 0.000 0.470 227 L N 0.808 122.010 121.223 -0.036 0.000 2.046 227 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 227 L C 2.097 178.950 176.870 -0.030 0.000 1.077 227 L CA 1.311 56.138 54.840 -0.021 0.000 0.747 227 L CB -0.514 41.525 42.059 -0.033 0.000 0.896 227 L HN -0.029 nan 8.230 nan 0.000 0.432 228 I N -1.648 118.883 120.570 -0.064 0.000 2.179 228 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 228 I C 2.347 178.472 176.117 0.014 0.000 1.088 228 I CA 1.223 62.504 61.300 -0.032 0.000 1.357 228 I CB -0.399 37.577 38.000 -0.041 0.000 1.051 228 I HN 0.064 nan 8.210 nan 0.000 0.409 229 V N 0.828 120.766 119.914 0.040 0.000 2.332 229 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 229 V C 2.068 178.193 176.094 0.052 0.000 1.055 229 V CA 2.070 64.417 62.300 0.078 0.000 1.038 229 V CB -0.713 31.199 31.823 0.149 0.000 0.651 229 V HN 0.410 nan 8.190 nan 0.000 0.450 230 D N 0.348 120.771 120.400 0.039 0.000 2.149 230 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 230 D C 2.201 178.511 176.300 0.017 0.000 0.990 230 D CA 1.680 55.695 54.000 0.025 0.000 0.839 230 D CB -0.334 40.477 40.800 0.018 0.000 0.948 230 D HN 0.464 nan 8.370 nan 0.000 0.460 231 A N 0.464 123.293 122.820 0.015 0.000 1.898 231 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 231 A C 2.371 179.973 177.584 0.030 0.000 1.181 231 A CA 0.755 52.800 52.037 0.013 0.000 0.620 231 A CB -0.649 18.352 19.000 0.001 0.000 0.819 231 A HN 0.179 nan 8.150 nan 0.000 0.442 232 I N 0.149 120.743 120.570 0.041 0.000 2.163 232 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 232 I C 3.118 179.259 176.117 0.040 0.000 1.085 232 I CA 1.925 63.263 61.300 0.064 0.000 1.347 232 I CB -0.410 37.629 38.000 0.066 0.000 1.044 232 I HN 0.427 nan 8.210 nan 0.000 0.408 233 K N 0.999 121.413 120.400 0.024 0.000 2.026 233 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 233 K C 2.282 178.868 176.600 -0.024 0.000 1.048 233 K CA 1.622 57.910 56.287 0.001 0.000 0.929 233 K CB -1.469 31.036 32.500 0.009 0.000 0.713 233 K HN 0.466 nan 8.250 nan 0.000 0.439 234 A N 0.809 123.620 122.820 -0.015 0.000 1.972 234 A HA 0.281 4.601 4.320 -0.001 0.000 0.219 234 A C 2.673 180.228 177.584 -0.049 0.000 1.169 234 A CA 1.946 53.968 52.037 -0.025 0.000 0.635 234 A CB -0.631 18.363 19.000 -0.010 0.000 0.810 234 A HN 0.962 nan 8.150 nan 0.000 0.446 235 A N -1.924 120.866 122.820 -0.050 0.000 2.167 235 A HA 0.391 4.710 4.320 -0.001 0.000 0.214 235 A C 1.838 179.193 177.584 -0.382 0.000 1.151 235 A CA 1.301 53.277 52.037 -0.102 0.000 0.735 235 A CB -0.800 18.240 19.000 0.067 0.000 0.802 235 A HN 1.897 nan 8.150 nan 0.000 0.467 236 G N -1.638 106.987 108.800 -0.292 0.000 2.132 236 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.228 236 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.228 236 G C 0.230 174.915 174.900 -0.358 0.000 1.000 236 G CA 0.391 45.295 45.100 -0.325 0.000 0.693 236 G HN 0.642 nan 8.290 nan 0.000 0.515 237 H N 0.187 119.257 119.070 0.000 0.000 2.512 237 H HA 0.348 4.904 4.556 -0.001 0.000 0.276 237 H C 1.138 176.467 175.328 0.001 0.000 1.126 237 H CA 0.216 56.262 56.048 -0.004 0.000 1.060 237 H CB -0.329 29.426 29.762 -0.012 0.000 1.646 237 H HN 0.761 nan 8.280 nan 0.000 0.571 238 D N 0.277 120.723 120.400 0.078 0.000 2.533 238 D HA 0.277 4.917 4.640 -0.001 0.000 0.236 238 D C 1.548 177.883 176.300 0.059 0.000 1.137 238 D CA 0.971 55.006 54.000 0.058 0.000 0.867 238 D CB -0.062 40.757 40.800 0.033 0.000 1.170 238 D HN 0.440 nan 8.370 nan 0.000 0.474 239 G N 1.111 109.943 108.800 0.054 0.000 2.241 239 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 239 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 239 G C 1.145 176.074 174.900 0.048 0.000 0.998 239 G CA 0.822 45.951 45.100 0.048 0.000 0.621 239 G HN 0.733 nan 8.290 nan 0.000 0.519 240 K N -0.359 120.073 120.400 0.052 0.000 2.373 240 K HA 0.392 4.712 4.320 -0.001 0.000 0.200 240 K C 0.257 176.855 176.600 -0.004 0.000 1.054 240 K CA 0.047 56.353 56.287 0.032 0.000 1.065 240 K CB 0.922 33.441 32.500 0.032 0.000 0.886 240 K HN 0.321 nan 8.250 nan 0.000 0.546 241 I N 2.291 122.862 120.570 0.001 0.000 2.389 241 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 241 I C -0.087 176.011 176.117 -0.032 0.000 0.999 241 I CA -0.705 60.572 61.300 -0.038 0.000 1.129 241 I CB 1.340 39.332 38.000 -0.014 0.000 1.288 241 I HN -0.130 nan 8.210 nan 0.000 0.444 242 K N 5.890 126.235 120.400 -0.091 0.000 2.303 242 K HA 0.728 5.047 4.320 -0.001 0.000 0.233 242 K C -0.582 175.964 176.600 -0.090 0.000 1.046 242 K CA -0.880 55.367 56.287 -0.067 0.000 0.895 242 K CB 2.350 34.804 32.500 -0.075 0.000 1.220 242 K HN 0.414 nan 8.250 nan 0.000 0.470 243 I N -0.011 120.549 120.570 -0.017 0.000 2.545 243 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 243 I C 0.141 176.301 176.117 0.070 0.000 1.040 243 I CA -0.730 60.584 61.300 0.024 0.000 1.068 243 I CB 2.314 40.362 38.000 0.080 0.000 1.251 243 I HN 0.582 nan 8.210 nan 0.000 0.424 244 G N 5.929 114.798 108.800 0.115 0.000 2.448 244 G HA2 0.784 4.743 3.960 -0.001 0.000 0.324 244 G HA3 0.784 4.743 3.960 -0.001 0.000 0.324 244 G C -1.127 173.776 174.900 0.005 0.000 1.203 244 G CA -0.558 44.636 45.100 0.157 0.000 0.954 244 G HN 0.396 nan 8.290 nan 0.000 0.480 245 L N 0.952 122.109 121.223 -0.111 0.000 2.334 245 L HA 0.491 4.831 4.340 -0.001 0.000 0.273 245 L C -1.031 175.695 176.870 -0.241 0.000 1.013 245 L CA -1.006 53.659 54.840 -0.292 0.000 0.816 245 L CB 2.363 44.189 42.059 -0.388 0.000 1.278 245 L HN 0.409 nan 8.230 nan 0.000 0.431 246 D N 0.559 120.804 120.400 -0.258 0.000 2.454 246 D HA 0.247 4.887 4.640 -0.001 0.000 0.247 246 D C 0.405 176.567 176.300 -0.231 0.000 1.129 246 D CA -0.500 53.379 54.000 -0.200 0.000 0.877 246 D CB 1.526 42.262 40.800 -0.107 0.000 1.082 246 D HN 0.497 nan 8.370 nan 0.000 0.537 247 C N 3.135 122.286 119.300 -0.248 0.000 2.446 247 C HA 0.259 4.718 4.460 -0.001 0.000 0.279 247 C C 1.658 176.589 174.990 -0.097 0.000 1.366 247 C CA 0.435 59.362 59.018 -0.152 0.000 1.763 247 C CB -1.412 26.224 27.740 -0.172 0.000 1.929 247 C HN 0.895 nan 8.230 nan 0.000 0.509 248 A N 1.434 124.150 122.820 -0.173 0.000 2.511 248 A HA -0.224 4.096 4.320 -0.001 0.000 0.297 248 A C 1.624 178.993 177.584 -0.358 0.000 1.476 248 A CA 0.921 52.843 52.037 -0.192 0.000 0.757 248 A CB -1.741 17.174 19.000 -0.143 0.000 1.072 248 A HN 1.064 nan 8.150 nan 0.000 0.413 249 S N -0.739 114.652 115.700 -0.514 0.000 2.442 249 S HA -0.119 4.351 4.470 -0.001 0.000 0.236 249 S C 1.730 175.826 174.600 -0.839 0.000 1.007 249 S CA 1.444 58.996 58.200 -1.081 0.000 0.965 249 S CB -0.441 62.298 63.200 -0.768 0.000 0.773 249 S HN 1.064 nan 8.310 nan 0.000 0.504 250 S N 2.096 117.540 115.700 -0.427 0.000 2.419 250 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 250 S C 1.729 176.149 174.600 -0.299 0.000 1.019 250 S CA 1.212 59.252 58.200 -0.266 0.000 0.982 250 S CB -0.374 62.729 63.200 -0.163 0.000 0.789 250 S HN 0.677 nan 8.310 nan 0.000 0.490 251 E N 0.509 120.461 120.200 -0.414 0.000 2.268 251 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 251 E C 0.860 177.093 176.600 -0.612 0.000 0.995 251 E CA 0.899 57.052 56.400 -0.412 0.000 0.836 251 E CB -0.118 29.382 29.700 -0.334 0.000 0.763 251 E HN 0.862 nan 8.360 nan 0.000 0.491 252 F N -2.105 117.515 119.950 -0.550 0.000 2.698 252 F HA 0.336 4.862 4.527 -0.001 0.000 0.304 252 F C -0.065 175.565 175.800 -0.285 0.000 1.108 252 F CA -1.148 56.497 58.000 -0.592 0.000 1.263 252 F CB -0.250 38.355 39.000 -0.658 0.000 1.013 252 F HN -0.267 nan 8.300 nan 0.000 0.532 253 F N 3.502 123.186 119.950 -0.444 0.000 2.421 253 F HA 0.570 5.096 4.527 -0.001 0.000 0.358 253 F C -0.368 175.195 175.800 -0.395 0.000 1.115 253 F CA -0.994 56.687 58.000 -0.531 0.000 1.160 253 F CB 0.621 39.307 39.000 -0.524 0.000 1.123 253 F HN -0.055 nan 8.300 nan 0.000 0.508 254 K N 4.600 124.480 120.400 -0.867 0.000 2.559 254 K HA 0.392 4.711 4.320 -0.001 0.000 0.249 254 K C -0.317 175.888 176.600 -0.659 0.000 0.958 254 K CA 0.103 55.991 56.287 -0.664 0.000 0.901 254 K CB 1.133 33.266 32.500 -0.611 0.000 1.124 254 K HN 0.793 nan 8.250 nan 0.000 0.437 255 D N 2.481 122.500 120.400 -0.635 0.000 3.060 255 D HA -0.121 4.519 4.640 -0.001 0.000 0.209 255 D C 0.986 177.053 176.300 -0.388 0.000 1.232 255 D CA 1.239 54.990 54.000 -0.414 0.000 0.841 255 D CB -1.642 39.071 40.800 -0.144 0.000 0.863 255 D HN 0.979 nan 8.370 nan 0.000 0.389 256 G N 0.009 108.444 108.800 -0.609 0.000 2.253 256 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.251 256 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.251 256 G C 0.559 175.427 174.900 -0.054 0.000 0.998 256 G CA 1.083 46.102 45.100 -0.135 0.000 0.621 256 G HN 1.188 nan 8.290 nan 0.000 0.524 257 K N -0.942 119.273 120.400 -0.309 0.000 2.400 257 K HA 0.659 4.979 4.320 -0.001 0.000 0.246 257 K C -1.386 175.063 176.600 -0.252 0.000 0.995 257 K CA -0.935 55.329 56.287 -0.038 0.000 0.840 257 K CB 1.637 34.262 32.500 0.208 0.000 1.293 257 K HN 0.084 nan 8.250 nan 0.000 0.445 258 Y N 0.522 120.942 120.300 0.200 0.000 2.334 258 Y HA 0.130 4.680 4.550 -0.001 0.000 0.336 258 Y C -0.335 175.586 175.900 0.034 0.000 0.960 258 Y CA -0.814 57.421 58.100 0.224 0.000 1.164 258 Y CB 1.307 39.989 38.460 0.370 0.000 1.155 258 Y HN 0.462 nan 8.280 nan 0.000 0.478 259 D N 4.209 124.544 120.400 -0.108 0.000 2.456 259 D HA 0.127 4.766 4.640 -0.001 0.000 0.219 259 D C 0.363 176.580 176.300 -0.139 0.000 1.126 259 D CA -0.079 53.659 54.000 -0.438 0.000 0.890 259 D CB 0.798 40.946 40.800 -1.086 0.000 1.025 259 D HN 0.489 nan 8.370 nan 0.000 0.511 260 L N 2.479 123.628 121.223 -0.123 0.000 2.622 260 L HA 0.034 4.373 4.340 -0.001 0.000 0.233 260 L C 0.824 177.646 176.870 -0.080 0.000 1.156 260 L CA 0.848 55.550 54.840 -0.230 0.000 0.866 260 L CB -0.489 41.452 42.059 -0.197 0.000 0.980 260 L HN 0.379 nan 8.230 nan 0.000 0.448 261 D N -1.063 119.347 120.400 0.016 0.000 2.696 261 D HA -0.001 4.639 4.640 -0.001 0.000 0.269 261 D C 1.599 177.908 176.300 0.014 0.000 1.319 261 D CA -0.338 53.671 54.000 0.014 0.000 0.826 261 D CB 0.126 40.973 40.800 0.080 0.000 1.086 261 D HN 0.214 nan 8.370 nan 0.000 0.481 262 F N 0.057 119.960 119.950 -0.080 0.000 2.408 262 F HA 0.124 4.650 4.527 -0.001 0.000 0.300 262 F C 1.419 177.218 175.800 -0.003 0.000 1.090 262 F CA 0.721 58.689 58.000 -0.054 0.000 1.427 262 F CB -0.143 38.828 39.000 -0.049 0.000 1.070 262 F HN -0.138 nan 8.300 nan 0.000 0.549 263 K N 0.338 120.366 120.400 -0.620 0.000 2.400 263 K HA -0.036 4.284 4.320 -0.001 0.000 0.194 263 K C 0.259 176.760 176.600 -0.165 0.000 1.033 263 K CA 0.077 56.101 56.287 -0.438 0.000 1.021 263 K CB -0.272 31.918 32.500 -0.516 0.000 0.808 263 K HN 0.155 nan 8.250 nan 0.000 0.505 264 N N 1.531 120.175 118.700 -0.093 0.000 2.408 264 N HA 0.064 4.803 4.740 -0.001 0.000 0.257 264 N C -2.199 173.335 175.510 0.039 0.000 1.064 264 N CA -2.113 50.928 53.050 -0.015 0.000 0.952 264 N CB 1.442 39.934 38.487 0.007 0.000 1.093 264 N HN -0.198 nan 8.380 nan 0.000 0.490 265 P HA -0.022 nan 4.420 nan 0.000 0.222 265 P C -0.543 176.802 177.300 0.076 0.000 1.147 265 P CA 1.260 64.395 63.100 0.058 0.000 0.790 265 P CB 0.153 31.875 31.700 0.038 0.000 0.780 266 N N -1.318 117.420 118.700 0.064 0.000 2.380 266 N HA 0.093 4.833 4.740 -0.001 0.000 0.255 266 N C -0.159 175.401 175.510 0.083 0.000 1.158 266 N CA -0.186 52.901 53.050 0.062 0.000 0.878 266 N CB 0.046 38.554 38.487 0.034 0.000 1.138 266 N HN -0.082 nan 8.380 nan 0.000 0.509 267 S N 0.966 116.752 115.700 0.143 0.000 2.558 267 S HA -0.127 4.343 4.470 -0.001 0.000 0.291 267 S C 0.059 174.768 174.600 0.181 0.000 1.306 267 S CA -0.270 58.058 58.200 0.212 0.000 1.056 267 S CB 0.357 63.772 63.200 0.358 0.000 0.836 267 S HN 0.239 nan 8.310 nan 0.000 0.504 268 D N 3.609 124.079 120.400 0.117 0.000 2.359 268 D HA 0.300 4.939 4.640 -0.001 0.000 0.250 268 D C 1.180 177.320 176.300 -0.266 0.000 1.264 268 D CA 0.208 54.185 54.000 -0.038 0.000 0.911 268 D CB 0.808 41.599 40.800 -0.016 0.000 1.056 268 D HN 0.705 nan 8.370 nan 0.000 0.499 269 K N 1.922 121.947 120.400 -0.625 0.000 2.281 269 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 269 K C 1.890 177.966 176.600 -0.873 0.000 1.046 269 K CA 1.719 57.104 56.287 -1.503 0.000 0.938 269 K CB -0.830 30.902 32.500 -1.280 0.000 0.737 269 K HN 0.566 nan 8.250 nan 0.000 0.458 270 S N -0.801 114.652 115.700 -0.412 0.000 2.489 270 S HA 0.067 4.536 4.470 -0.001 0.000 0.228 270 S C 2.167 176.714 174.600 -0.089 0.000 0.995 270 S CA 1.165 59.243 58.200 -0.202 0.000 0.934 270 S CB 0.026 63.150 63.200 -0.128 0.000 0.771 270 S HN 0.714 nan 8.310 nan 0.000 0.522 271 K N 0.156 120.519 120.400 -0.061 0.000 2.393 271 K HA 0.251 4.570 4.320 -0.001 0.000 0.193 271 K C 0.213 176.963 176.600 0.251 0.000 1.026 271 K CA -0.198 56.139 56.287 0.083 0.000 1.064 271 K CB -0.711 31.844 32.500 0.091 0.000 0.833 271 K HN 0.543 nan 8.250 nan 0.000 0.521 272 W N 0.670 121.997 121.300 0.045 0.000 2.231 272 W HA 0.336 4.996 4.660 -0.001 0.000 0.341 272 W C 0.415 176.991 176.519 0.095 0.000 1.298 272 W CA -1.182 56.207 57.345 0.073 0.000 1.266 272 W CB -0.363 29.132 29.460 0.058 0.000 1.172 272 W HN 0.088 nan 8.180 nan 0.000 0.568 273 L N 3.183 124.622 121.223 0.359 0.000 2.325 273 L HA 0.325 4.664 4.340 -0.001 0.000 0.279 273 L C 1.158 178.239 176.870 0.353 0.000 1.054 273 L CA -0.730 54.278 54.840 0.279 0.000 0.804 273 L CB 0.963 43.138 42.059 0.195 0.000 1.200 273 L HN 0.430 nan 8.230 nan 0.000 0.436 274 T N -1.005 113.711 114.554 0.270 0.000 2.788 274 T HA 0.193 4.542 4.350 -0.001 0.000 0.287 274 T C 1.360 176.262 174.700 0.337 0.000 1.007 274 T CA -0.122 62.151 62.100 0.288 0.000 1.005 274 T CB 1.367 70.343 68.868 0.179 0.000 1.012 274 T HN 0.701 nan 8.240 nan 0.000 0.530 275 G N 1.178 110.185 108.800 0.345 0.000 2.553 275 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.218 275 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.218 275 G C -0.850 174.158 174.900 0.181 0.000 1.195 275 G CA 0.839 46.087 45.100 0.247 0.000 0.779 275 G HN 0.660 nan 8.290 nan 0.000 0.577 276 P HA -0.083 nan 4.420 nan 0.000 0.216 276 P C 1.925 179.338 177.300 0.190 0.000 1.150 276 P CA 1.360 64.576 63.100 0.194 0.000 0.837 276 P CB -0.045 31.693 31.700 0.062 0.000 0.786 277 Q N -1.297 118.585 119.800 0.137 0.000 2.083 277 Q HA -0.106 4.233 4.340 -0.001 0.000 0.198 277 Q C 2.049 178.056 176.000 0.011 0.000 0.969 277 Q CA 0.819 56.676 55.803 0.090 0.000 0.838 277 Q CB -0.778 28.016 28.738 0.093 0.000 0.900 277 Q HN 0.153 nan 8.270 nan 0.000 0.436 278 L N 0.913 122.121 121.223 -0.025 0.000 2.083 278 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 278 L C 2.139 178.704 176.870 -0.508 0.000 1.083 278 L CA 1.994 56.640 54.840 -0.323 0.000 0.752 278 L CB -0.884 40.933 42.059 -0.403 0.000 0.899 278 L HN 0.126 nan 8.230 nan 0.000 0.433 279 A N -0.781 121.998 122.820 -0.068 0.000 1.908 279 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 279 A C 2.105 179.788 177.584 0.164 0.000 1.181 279 A CA 1.970 54.032 52.037 0.043 0.000 0.627 279 A CB -1.009 18.241 19.000 0.416 0.000 0.818 279 A HN 0.578 nan 8.150 nan 0.000 0.445 280 D N -0.543 119.963 120.400 0.177 0.000 2.117 280 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 280 D C 1.832 178.196 176.300 0.107 0.000 0.987 280 D CA 1.197 55.322 54.000 0.210 0.000 0.829 280 D CB -0.210 40.673 40.800 0.138 0.000 0.961 280 D HN 0.390 nan 8.370 nan 0.000 0.460 281 L N -0.543 120.636 121.223 -0.074 0.000 1.990 281 L HA -0.270 4.070 4.340 -0.001 0.000 0.213 281 L C 2.021 178.850 176.870 -0.067 0.000 1.072 281 L CA 1.449 56.206 54.840 -0.137 0.000 0.755 281 L CB -0.453 41.417 42.059 -0.316 0.000 0.889 281 L HN 0.139 nan 8.230 nan 0.000 0.432 282 Y N -0.463 119.783 120.300 -0.090 0.000 2.128 282 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 282 Y C 2.824 178.760 175.900 0.060 0.000 1.154 282 Y CA 1.487 59.525 58.100 -0.103 0.000 1.149 282 Y CB -1.263 36.979 38.460 -0.363 0.000 0.976 282 Y HN 0.322 nan 8.280 nan 0.000 0.505 283 H N -0.840 118.417 119.070 0.311 0.000 2.387 283 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 283 H C 2.357 177.777 175.328 0.154 0.000 1.099 283 H CA 1.604 57.794 56.048 0.237 0.000 1.315 283 H CB -0.273 29.608 29.762 0.197 0.000 1.380 283 H HN 0.277 nan 8.280 nan 0.000 0.513 284 S N 0.512 116.359 115.700 0.246 0.000 2.356 284 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 284 S C 2.511 177.218 174.600 0.178 0.000 1.032 284 S CA 0.657 58.956 58.200 0.165 0.000 1.005 284 S CB -0.255 63.017 63.200 0.120 0.000 0.867 284 S HN 0.253 nan 8.310 nan 0.000 0.449 285 L N 0.727 122.086 121.223 0.226 0.000 2.046 285 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 285 L C 2.498 179.553 176.870 0.309 0.000 1.077 285 L CA 1.216 56.252 54.840 0.328 0.000 0.747 285 L CB -0.542 41.696 42.059 0.298 0.000 0.896 285 L HN 0.340 nan 8.230 nan 0.000 0.432 286 M N -0.544 119.195 119.600 0.232 0.000 2.213 286 M HA -0.212 4.267 4.480 -0.001 0.000 0.263 286 M C 2.218 178.598 176.300 0.133 0.000 1.062 286 M CA 1.491 56.901 55.300 0.183 0.000 1.105 286 M CB -0.186 32.513 32.600 0.165 0.000 1.385 286 M HN -0.014 nan 8.290 nan 0.000 0.417 287 K N 0.019 120.486 120.400 0.112 0.000 2.217 287 K HA -0.023 4.297 4.320 -0.001 0.000 0.202 287 K C 1.698 178.277 176.600 -0.034 0.000 1.051 287 K CA 1.098 57.413 56.287 0.046 0.000 0.952 287 K CB 0.224 32.751 32.500 0.045 0.000 0.736 287 K HN 0.033 nan 8.250 nan 0.000 0.453 288 R N -0.937 119.499 120.500 -0.108 0.000 2.334 288 R HA 0.179 4.519 4.340 -0.001 0.000 0.212 288 R C -0.384 175.514 176.300 -0.671 0.000 0.897 288 R CA 0.221 56.077 56.100 -0.408 0.000 1.056 288 R CB 0.472 30.438 30.300 -0.556 0.000 1.046 288 R HN 0.092 nan 8.270 nan 0.000 0.513 289 Y N 0.183 120.520 120.300 0.062 0.000 2.524 289 Y HA 0.344 4.893 4.550 -0.001 0.000 0.347 289 Y C -1.936 173.999 175.900 0.058 0.000 1.005 289 Y CA -2.883 55.254 58.100 0.062 0.000 1.025 289 Y CB 1.791 40.298 38.460 0.078 0.000 1.275 289 Y HN -0.149 nan 8.280 nan 0.000 0.460 290 P HA 0.158 nan 4.420 nan 0.000 0.228 290 P C -0.422 176.952 177.300 0.124 0.000 1.748 290 P CA 0.464 63.641 63.100 0.129 0.000 0.909 290 P CB -0.519 31.240 31.700 0.098 0.000 1.882 291 I N 1.238 121.895 120.570 0.144 0.000 2.471 291 I HA -0.008 4.162 4.170 -0.001 0.000 0.286 291 I C 1.685 177.866 176.117 0.107 0.000 1.079 291 I CA -0.126 61.244 61.300 0.118 0.000 1.398 291 I CB 1.397 39.467 38.000 0.118 0.000 1.403 291 I HN -0.024 nan 8.210 nan 0.000 0.530 292 V N 1.511 121.500 119.914 0.126 0.000 3.432 292 V HA 0.357 4.477 4.120 -0.001 0.000 0.298 292 V C 0.287 176.517 176.094 0.228 0.000 1.464 292 V CA -0.070 62.343 62.300 0.189 0.000 1.046 292 V CB 0.363 32.348 31.823 0.270 0.000 0.887 292 V HN 0.657 nan 8.190 nan 0.000 0.441 293 S N 0.025 115.818 115.700 0.155 0.000 2.563 293 S HA 0.772 5.242 4.470 -0.001 0.000 0.279 293 S C -1.424 173.172 174.600 -0.008 0.000 1.155 293 S CA -0.454 57.806 58.200 0.100 0.000 0.928 293 S CB 1.673 64.951 63.200 0.130 0.000 1.107 293 S HN 0.353 nan 8.310 nan 0.000 0.462 294 I N 3.326 123.853 120.570 -0.072 0.000 2.499 294 I HA 0.457 4.626 4.170 -0.001 0.000 0.288 294 I C -0.290 175.714 176.117 -0.187 0.000 1.048 294 I CA -0.475 60.709 61.300 -0.193 0.000 1.062 294 I CB 1.977 39.785 38.000 -0.320 0.000 1.238 294 I HN 0.625 nan 8.210 nan 0.000 0.426 295 E N 5.587 125.664 120.200 -0.206 0.000 2.191 295 E HA 0.186 4.536 4.350 -0.001 0.000 0.274 295 E C -0.845 175.641 176.600 -0.190 0.000 0.948 295 E CA -0.493 55.829 56.400 -0.131 0.000 0.802 295 E CB 1.089 30.733 29.700 -0.094 0.000 1.137 295 E HN 0.522 nan 8.360 nan 0.000 0.397 296 D N 4.127 124.497 120.400 -0.051 0.000 2.704 296 D HA -0.151 4.488 4.640 -0.001 0.000 0.232 296 D C -1.782 174.189 176.300 -0.549 0.000 1.183 296 D CA 0.402 54.333 54.000 -0.116 0.000 0.647 296 D CB -0.456 40.324 40.800 -0.033 0.000 1.013 296 D HN 0.457 nan 8.370 nan 0.000 0.415 297 P HA -0.120 nan 4.420 nan 0.000 0.220 297 P C 0.351 176.713 177.300 -1.564 0.000 1.148 297 P CA 1.134 63.469 63.100 -1.276 0.000 0.803 297 P CB 0.248 31.086 31.700 -1.437 0.000 0.782 298 F N -1.045 118.284 119.950 -1.035 0.000 2.640 298 F HA 0.623 5.150 4.527 -0.001 0.000 0.324 298 F C 0.626 176.261 175.800 -0.276 0.000 1.077 298 F CA -1.529 56.019 58.000 -0.753 0.000 0.965 298 F CB 0.408 38.873 39.000 -0.892 0.000 1.351 298 F HN -0.246 nan 8.300 nan 0.000 0.487 299 A N 0.150 122.985 122.820 0.025 0.000 2.313 299 A HA 0.285 4.604 4.320 -0.001 0.000 0.261 299 A C 1.200 178.764 177.584 -0.034 0.000 1.090 299 A CA -0.059 51.861 52.037 -0.196 0.000 0.807 299 A CB -0.005 18.481 19.000 -0.856 0.000 1.055 299 A HN 0.932 nan 8.150 nan 0.000 0.492 300 E N -0.333 119.796 120.200 -0.120 0.000 2.401 300 E HA -0.158 4.191 4.350 -0.001 0.000 0.199 300 E C -0.570 175.832 176.600 -0.331 0.000 1.023 300 E CA 1.478 57.788 56.400 -0.149 0.000 0.859 300 E CB -0.025 29.631 29.700 -0.073 0.000 0.780 300 E HN 0.607 nan 8.360 nan 0.000 0.523 301 D N 0.632 120.837 120.400 -0.326 0.000 2.636 301 D HA 0.020 4.660 4.640 -0.001 0.000 0.270 301 D C -0.583 175.491 176.300 -0.376 0.000 1.430 301 D CA -0.095 53.632 54.000 -0.455 0.000 0.796 301 D CB 0.400 41.186 40.800 -0.024 0.000 1.117 301 D HN 0.005 nan 8.370 nan 0.000 0.480 302 D N -0.022 120.204 120.400 -0.290 0.000 3.057 302 D HA 0.045 4.684 4.640 -0.001 0.000 0.246 302 D C 1.017 177.415 176.300 0.162 0.000 1.238 302 D CA -0.452 53.515 54.000 -0.054 0.000 0.949 302 D CB -0.313 40.378 40.800 -0.182 0.000 1.086 302 D HN 0.134 nan 8.370 nan 0.000 0.487 303 W N 0.747 122.136 121.300 0.148 0.000 2.338 303 W HA -0.129 4.531 4.660 -0.001 0.000 0.304 303 W C 2.101 178.719 176.519 0.166 0.000 1.212 303 W CA 0.558 57.974 57.345 0.119 0.000 1.264 303 W CB -0.100 29.373 29.460 0.021 0.000 1.142 303 W HN 0.262 nan 8.180 nan 0.000 0.512 304 E N 0.025 120.431 120.200 0.343 0.000 2.118 304 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 304 E C 2.316 179.008 176.600 0.153 0.000 0.992 304 E CA 1.373 57.908 56.400 0.225 0.000 0.804 304 E CB -0.530 29.268 29.700 0.165 0.000 0.741 304 E HN 0.319 nan 8.360 nan 0.000 0.458 305 A N 0.605 123.453 122.820 0.046 0.000 1.929 305 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 305 A C 1.720 178.954 177.584 -0.584 0.000 1.176 305 A CA 0.779 52.608 52.037 -0.347 0.000 0.628 305 A CB -0.835 17.860 19.000 -0.508 0.000 0.816 305 A HN 0.273 nan 8.150 nan 0.000 0.444 306 W N 0.614 121.752 121.300 -0.270 0.000 2.354 306 W HA -0.131 4.528 4.660 -0.001 0.000 0.315 306 W C 2.845 179.456 176.519 0.153 0.000 1.206 306 W CA 1.803 59.171 57.345 0.039 0.000 1.290 306 W CB -0.673 28.858 29.460 0.118 0.000 1.152 306 W HN 0.251 nan 8.180 nan 0.000 0.489 307 S N -1.185 114.755 115.700 0.399 0.000 2.368 307 S HA -0.296 4.173 4.470 -0.001 0.000 0.225 307 S C 1.502 176.289 174.600 0.312 0.000 1.030 307 S CA 1.806 60.209 58.200 0.339 0.000 0.999 307 S CB -0.725 62.640 63.200 0.275 0.000 0.844 307 S HN 0.409 nan 8.310 nan 0.000 0.459 308 H N 0.928 120.097 119.070 0.165 0.000 2.270 308 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 308 H C 1.848 177.303 175.328 0.212 0.000 1.077 308 H CA 1.908 58.041 56.048 0.142 0.000 1.294 308 H CB -0.748 29.059 29.762 0.076 0.000 1.371 308 H HN 0.332 nan 8.280 nan 0.000 0.491 309 F N 0.099 119.972 119.950 -0.128 0.000 2.126 309 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 309 F C 2.144 177.957 175.800 0.022 0.000 1.096 309 F CA 1.452 59.409 58.000 -0.071 0.000 1.255 309 F CB -1.000 38.103 39.000 0.172 0.000 0.997 309 F HN 0.275 nan 8.300 nan 0.000 0.479 310 F N 1.292 121.212 119.950 -0.051 0.000 2.269 310 F HA -0.138 4.388 4.527 -0.001 0.000 0.301 310 F C 2.174 177.888 175.800 -0.144 0.000 1.082 310 F CA 1.484 59.404 58.000 -0.133 0.000 1.360 310 F CB -0.526 38.497 39.000 0.039 0.000 1.041 310 F HN -0.105 nan 8.300 nan 0.000 0.512 311 K N -0.870 119.468 120.400 -0.103 0.000 2.152 311 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 311 K C 1.617 178.068 176.600 -0.248 0.000 1.048 311 K CA 1.899 58.107 56.287 -0.133 0.000 0.933 311 K CB -0.380 32.108 32.500 -0.020 0.000 0.721 311 K HN 0.441 nan 8.250 nan 0.000 0.447 312 T N -3.925 110.459 114.554 -0.283 0.000 3.058 312 T HA 0.348 4.698 4.350 -0.001 0.000 0.278 312 T C 1.738 176.290 174.700 -0.245 0.000 0.974 312 T CA 0.207 62.185 62.100 -0.204 0.000 0.893 312 T CB 0.586 69.406 68.868 -0.080 0.000 1.138 312 T HN 0.059 nan 8.240 nan 0.000 0.529 313 A N 2.185 124.637 122.820 -0.614 0.000 1.884 313 A HA 0.304 4.624 4.320 -0.001 0.000 0.219 313 A C 2.495 179.826 177.584 -0.421 0.000 1.197 313 A CA 2.070 53.618 52.037 -0.814 0.000 0.637 313 A CB -1.622 16.670 19.000 -1.180 0.000 0.827 313 A HN 1.633 nan 8.150 nan 0.000 0.450 314 G N -1.393 107.148 108.800 -0.432 0.000 2.189 314 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 314 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 314 G C 0.335 175.100 174.900 -0.226 0.000 0.975 314 G CA 1.008 45.936 45.100 -0.287 0.000 0.644 314 G HN 1.662 nan 8.290 nan 0.000 0.537 315 I N -3.774 116.655 120.570 -0.235 0.000 3.206 315 I HA 0.741 4.911 4.170 -0.001 0.000 0.313 315 I C 0.194 176.208 176.117 -0.172 0.000 1.103 315 I CA -1.530 59.674 61.300 -0.159 0.000 0.985 315 I CB 1.433 39.394 38.000 -0.064 0.000 1.240 315 I HN 0.047 nan 8.210 nan 0.000 0.464 316 Q N 2.167 121.888 119.800 -0.132 0.000 2.274 316 Q HA 0.232 4.571 4.340 -0.001 0.000 0.280 316 Q C -1.329 174.668 176.000 -0.005 0.000 1.047 316 Q CA 0.021 55.767 55.803 -0.096 0.000 0.907 316 Q CB 0.616 29.383 28.738 0.048 0.000 1.171 316 Q HN 0.493 nan 8.270 nan 0.000 0.381 317 I N 5.551 126.141 120.570 0.033 0.000 2.389 317 I HA 0.276 4.446 4.170 -0.001 0.000 0.288 317 I C -0.548 175.581 176.117 0.019 0.000 0.999 317 I CA -0.658 60.687 61.300 0.074 0.000 1.129 317 I CB 1.430 39.570 38.000 0.234 0.000 1.288 317 I HN 0.419 nan 8.210 nan 0.000 0.444 318 V N 5.554 125.492 119.914 0.040 0.000 2.398 318 V HA 0.637 4.756 4.120 -0.001 0.000 0.286 318 V C 0.531 176.714 176.094 0.148 0.000 1.026 318 V CA -0.773 61.537 62.300 0.017 0.000 0.868 318 V CB 1.620 33.425 31.823 -0.030 0.000 0.982 318 V HN 0.836 nan 8.190 nan 0.000 0.443 319 A N 2.833 125.693 122.820 0.067 0.000 2.274 319 A HA 0.602 4.922 4.320 -0.001 0.000 0.309 319 A C 0.250 177.858 177.584 0.041 0.000 1.226 319 A CA -0.215 51.844 52.037 0.037 0.000 0.853 319 A CB 0.810 19.719 19.000 -0.151 0.000 1.146 319 A HN 0.887 nan 8.150 nan 0.000 0.518 320 D N 2.794 123.228 120.400 0.055 0.000 3.061 320 D HA 0.191 4.830 4.640 -0.001 0.000 0.243 320 D C 1.859 178.158 176.300 -0.001 0.000 1.572 320 D CA 1.089 55.104 54.000 0.026 0.000 1.269 320 D CB -0.077 40.739 40.800 0.026 0.000 1.023 320 D HN 0.416 nan 8.370 nan 0.000 0.280 321 A N 0.449 123.270 122.820 0.002 0.000 2.067 321 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 321 A C 2.226 179.775 177.584 -0.059 0.000 1.158 321 A CA 1.135 53.161 52.037 -0.018 0.000 0.661 321 A CB -0.757 18.229 19.000 -0.023 0.000 0.801 321 A HN 0.380 nan 8.150 nan 0.000 0.452 322 L N 0.201 121.329 121.223 -0.158 0.000 2.046 322 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 322 L C 2.451 179.159 176.870 -0.270 0.000 1.077 322 L CA 2.771 57.356 54.840 -0.425 0.000 0.747 322 L CB -0.352 41.133 42.059 -0.957 0.000 0.896 322 L HN 0.517 nan 8.230 nan 0.000 0.432 323 T N -4.388 110.082 114.554 -0.139 0.000 2.990 323 T HA 0.117 4.466 4.350 -0.001 0.000 0.249 323 T C 0.966 175.657 174.700 -0.015 0.000 1.039 323 T CA 0.392 62.466 62.100 -0.043 0.000 1.036 323 T CB -0.511 68.365 68.868 0.013 0.000 0.994 323 T HN 0.508 nan 8.240 nan 0.000 0.489 324 V N 0.785 120.695 119.914 -0.007 0.000 4.931 324 V HA -0.270 3.849 4.120 -0.001 0.000 0.254 324 V C 0.428 176.522 176.094 0.001 0.000 0.620 324 V CA 0.860 63.166 62.300 0.009 0.000 0.715 324 V CB -3.512 28.335 31.823 0.039 0.000 0.589 324 V HN 0.754 nan 8.190 nan 0.000 0.982 325 T N -1.341 113.210 114.554 -0.005 0.000 3.996 325 T HA -0.260 4.090 4.350 -0.001 0.000 0.348 325 T C 0.207 174.890 174.700 -0.029 0.000 0.757 325 T CA 1.549 63.640 62.100 -0.016 0.000 1.898 325 T CB -1.582 67.282 68.868 -0.006 0.000 1.861 325 T HN 1.383 nan 8.240 nan 0.000 0.821 326 N N 0.591 119.269 118.700 -0.036 0.000 2.479 326 N HA 0.335 5.075 4.740 -0.001 0.000 0.261 326 N C -1.921 173.547 175.510 -0.071 0.000 0.979 326 N CA -2.365 50.659 53.050 -0.044 0.000 0.930 326 N CB 2.153 40.622 38.487 -0.029 0.000 1.172 326 N HN -0.111 nan 8.380 nan 0.000 0.499 327 P HA -0.159 nan 4.420 nan 0.000 0.217 327 P C 0.825 178.054 177.300 -0.118 0.000 1.148 327 P CA 1.552 64.583 63.100 -0.115 0.000 0.834 327 P CB 0.460 32.102 31.700 -0.098 0.000 0.783 328 K N -0.624 119.721 120.400 -0.093 0.000 2.057 328 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 328 K C 2.233 178.773 176.600 -0.100 0.000 1.049 328 K CA 1.278 57.508 56.287 -0.095 0.000 0.931 328 K CB -0.256 32.197 32.500 -0.078 0.000 0.714 328 K HN 0.139 nan 8.250 nan 0.000 0.440 329 R N 0.454 120.911 120.500 -0.070 0.000 2.119 329 R HA 0.061 4.401 4.340 -0.001 0.000 0.222 329 R C 2.323 178.618 176.300 -0.007 0.000 1.088 329 R CA 0.641 56.735 56.100 -0.010 0.000 0.984 329 R CB -0.162 30.147 30.300 0.016 0.000 0.884 329 R HN 0.158 nan 8.270 nan 0.000 0.447 330 I N 0.756 121.268 120.570 -0.096 0.000 2.179 330 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 330 I C 2.582 178.528 176.117 -0.286 0.000 1.088 330 I CA 1.337 62.506 61.300 -0.219 0.000 1.357 330 I CB -0.367 37.444 38.000 -0.315 0.000 1.051 330 I HN 0.165 nan 8.210 nan 0.000 0.409 331 A N 0.240 122.919 122.820 -0.234 0.000 1.908 331 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 331 A C 2.381 179.840 177.584 -0.208 0.000 1.181 331 A CA 2.553 54.456 52.037 -0.222 0.000 0.627 331 A CB -1.134 17.759 19.000 -0.178 0.000 0.818 331 A HN 0.405 nan 8.150 nan 0.000 0.445 332 T N 0.239 114.657 114.554 -0.227 0.000 2.708 332 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 332 T C 2.235 176.745 174.700 -0.316 0.000 1.037 332 T CA 1.652 63.530 62.100 -0.371 0.000 1.146 332 T CB -0.473 68.040 68.868 -0.592 0.000 0.865 332 T HN 0.610 nan 8.240 nan 0.000 0.435 333 A N 0.890 123.677 122.820 -0.056 0.000 1.933 333 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 333 A C 2.283 179.997 177.584 0.217 0.000 1.175 333 A CA 1.117 53.297 52.037 0.237 0.000 0.628 333 A CB -0.754 18.509 19.000 0.439 0.000 0.814 333 A HN 0.524 nan 8.150 nan 0.000 0.444 334 I N -0.780 119.823 120.570 0.054 0.000 2.202 334 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 334 I C 2.661 178.792 176.117 0.023 0.000 1.091 334 I CA 1.528 62.850 61.300 0.037 0.000 1.368 334 I CB -0.255 37.598 38.000 -0.246 0.000 1.058 334 I HN 0.388 nan 8.210 nan 0.000 0.410 335 E N 1.681 121.844 120.200 -0.061 0.000 2.077 335 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 335 E C 1.833 178.410 176.600 -0.037 0.000 0.989 335 E CA 1.368 57.729 56.400 -0.065 0.000 0.800 335 E CB 0.064 29.690 29.700 -0.123 0.000 0.746 335 E HN 0.438 nan 8.360 nan 0.000 0.452 336 K N 0.559 120.927 120.400 -0.053 0.000 2.487 336 K HA 0.027 4.346 4.320 -0.001 0.000 0.192 336 K C 0.047 176.697 176.600 0.084 0.000 1.027 336 K CA 0.020 56.307 56.287 -0.000 0.000 1.054 336 K CB 0.113 32.592 32.500 -0.036 0.000 0.824 336 K HN 0.039 nan 8.250 nan 0.000 0.510 337 K N -0.249 120.194 120.400 0.073 0.000 3.451 337 K HA -0.242 4.077 4.320 -0.001 0.000 0.273 337 K C 0.522 177.079 176.600 -0.072 0.000 0.944 337 K CA 0.226 56.524 56.287 0.017 0.000 0.734 337 K CB -1.295 31.293 32.500 0.146 0.000 1.437 337 K HN 0.347 nan 8.250 nan 0.000 0.454 338 A N -0.077 122.730 122.820 -0.021 0.000 2.030 338 A HA 0.453 4.773 4.320 -0.001 0.000 0.215 338 A C 0.797 178.362 177.584 -0.032 0.000 1.164 338 A CA 1.303 53.414 52.037 0.123 0.000 0.697 338 A CB 0.322 19.450 19.000 0.213 0.000 0.827 338 A HN 0.712 nan 8.150 nan 0.000 0.457 339 A N -0.713 121.765 122.820 -0.570 0.000 2.564 339 A HA 0.550 4.869 4.320 -0.001 0.000 0.291 339 A C -1.249 175.501 177.584 -1.390 0.000 1.102 339 A CA 0.231 51.831 52.037 -0.729 0.000 0.660 339 A CB 0.345 19.107 19.000 -0.396 0.000 1.283 339 A HN 0.269 nan 8.150 nan 0.000 0.430 340 D N -1.236 118.511 120.400 -1.089 0.000 2.594 340 D HA 0.545 5.185 4.640 -0.001 0.000 0.256 340 D C -0.175 175.641 176.300 -0.807 0.000 1.393 340 D CA 0.728 54.025 54.000 -1.171 0.000 0.797 340 D CB 0.536 41.246 40.800 -0.151 0.000 1.110 340 D HN 1.262 nan 8.370 nan 0.000 0.495 341 A N 0.137 122.477 122.820 -0.800 0.000 2.574 341 A HA 0.614 4.934 4.320 -0.001 0.000 0.297 341 A C -1.903 175.659 177.584 -0.035 0.000 1.062 341 A CA -0.936 50.987 52.037 -0.190 0.000 0.686 341 A CB 1.484 20.475 19.000 -0.015 0.000 1.285 341 A HN 0.184 nan 8.150 nan 0.000 0.403 342 L N 1.764 123.118 121.223 0.219 0.000 2.282 342 L HA 0.717 5.056 4.340 -0.001 0.000 0.288 342 L C -0.855 176.051 176.870 0.061 0.000 1.033 342 L CA -0.559 54.401 54.840 0.200 0.000 0.807 342 L CB 1.215 43.378 42.059 0.174 0.000 1.209 342 L HN 0.674 nan 8.230 nan 0.000 0.423 343 L N 5.946 127.195 121.223 0.043 0.000 2.283 343 L HA 0.377 4.717 4.340 -0.001 0.000 0.287 343 L C -0.661 176.224 176.870 0.025 0.000 1.073 343 L CA 0.233 55.084 54.840 0.020 0.000 0.822 343 L CB 0.671 42.739 42.059 0.016 0.000 1.186 343 L HN 0.709 nan 8.230 nan 0.000 0.436 344 L N 6.231 127.467 121.223 0.022 0.000 2.268 344 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 344 L C -0.594 176.303 176.870 0.046 0.000 1.064 344 L CA -0.292 54.561 54.840 0.023 0.000 0.824 344 L CB 0.034 42.099 42.059 0.010 0.000 1.202 344 L HN 0.613 nan 8.230 nan 0.000 0.433 345 K N 4.307 124.729 120.400 0.037 0.000 2.449 345 K HA 0.171 4.490 4.320 -0.001 0.000 0.257 345 K C 1.029 177.645 176.600 0.028 0.000 0.989 345 K CA -0.434 55.878 56.287 0.042 0.000 0.916 345 K CB 1.832 34.350 32.500 0.030 0.000 1.136 345 K HN 0.585 nan 8.250 nan 0.000 0.439 346 V N 0.340 120.277 119.914 0.039 0.000 2.380 346 V HA -0.320 3.800 4.120 -0.001 0.000 0.251 346 V C 1.654 177.738 176.094 -0.017 0.000 1.063 346 V CA 2.070 64.377 62.300 0.012 0.000 1.055 346 V CB -0.562 31.262 31.823 0.001 0.000 0.657 346 V HN 0.879 nan 8.190 nan 0.000 0.455 347 N N 0.192 118.882 118.700 -0.017 0.000 2.461 347 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 347 N C 1.690 177.187 175.510 -0.021 0.000 1.134 347 N CA 1.083 54.115 53.050 -0.030 0.000 0.878 347 N CB -0.213 38.252 38.487 -0.037 0.000 0.972 347 N HN 0.707 nan 8.380 nan 0.000 0.456 348 Q N -0.359 119.434 119.800 -0.010 0.000 2.230 348 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 348 Q C 1.180 177.176 176.000 -0.006 0.000 0.963 348 Q CA 0.869 56.668 55.803 -0.006 0.000 0.866 348 Q CB 0.207 28.946 28.738 0.001 0.000 0.931 348 Q HN 0.339 nan 8.270 nan 0.000 0.452 349 I N -2.154 118.409 120.570 -0.011 0.000 3.718 349 I HA 0.197 4.367 4.170 -0.001 0.000 0.297 349 I C 1.142 177.248 176.117 -0.019 0.000 1.220 349 I CA 1.330 62.622 61.300 -0.013 0.000 1.381 349 I CB 0.970 38.961 38.000 -0.015 0.000 1.238 349 I HN 0.194 nan 8.210 nan 0.000 0.448 350 G N 0.289 109.073 108.800 -0.026 0.000 2.218 350 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 350 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 350 G C 0.514 175.392 174.900 -0.037 0.000 0.994 350 G CA 0.316 45.397 45.100 -0.033 0.000 0.637 350 G HN 0.729 nan 8.290 nan 0.000 0.505 351 T N -2.206 112.331 114.554 -0.028 0.000 2.903 351 T HA 0.663 5.013 4.350 -0.001 0.000 0.299 351 T C 0.981 175.668 174.700 -0.021 0.000 1.093 351 T CA 0.030 62.115 62.100 -0.025 0.000 1.002 351 T CB 2.095 70.963 68.868 0.001 0.000 1.127 351 T HN 0.888 nan 8.240 nan 0.000 0.488 352 L N 1.949 123.158 121.223 -0.023 0.000 2.046 352 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 352 L C 2.570 179.460 176.870 0.034 0.000 1.077 352 L CA 2.045 56.894 54.840 0.014 0.000 0.747 352 L CB -1.254 40.827 42.059 0.036 0.000 0.896 352 L HN 0.856 nan 8.230 nan 0.000 0.432 353 S N -0.389 115.328 115.700 0.028 0.000 2.370 353 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 353 S C 1.771 176.375 174.600 0.008 0.000 1.033 353 S CA 1.664 59.877 58.200 0.022 0.000 1.011 353 S CB -0.334 62.881 63.200 0.025 0.000 0.852 353 S HN 0.575 nan 8.310 nan 0.000 0.457 354 E N 0.854 121.054 120.200 0.001 0.000 2.150 354 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 354 E C 2.232 178.821 176.600 -0.017 0.000 0.985 354 E CA 1.003 57.395 56.400 -0.013 0.000 0.814 354 E CB -0.098 29.593 29.700 -0.016 0.000 0.752 354 E HN 0.314 nan 8.360 nan 0.000 0.466 355 S N 0.859 116.557 115.700 -0.003 0.000 2.368 355 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 355 S C 2.023 176.621 174.600 -0.002 0.000 1.030 355 S CA 0.769 58.970 58.200 0.002 0.000 0.999 355 S CB -0.129 63.090 63.200 0.032 0.000 0.844 355 S HN 0.201 nan 8.310 nan 0.000 0.459 356 I N 1.259 121.838 120.570 0.015 0.000 2.226 356 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 356 I C 2.513 178.620 176.117 -0.017 0.000 1.100 356 I CA 1.120 62.428 61.300 0.013 0.000 1.374 356 I CB -0.247 37.770 38.000 0.028 0.000 1.057 356 I HN 0.168 nan 8.210 nan 0.000 0.413 357 K N 1.697 122.081 120.400 -0.026 0.000 2.063 357 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 357 K C 2.028 178.577 176.600 -0.085 0.000 1.048 357 K CA 1.869 58.128 56.287 -0.046 0.000 0.928 357 K CB -0.507 31.967 32.500 -0.043 0.000 0.713 357 K HN 0.287 nan 8.250 nan 0.000 0.442 358 A N 0.421 123.186 122.820 -0.091 0.000 1.902 358 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 358 A C 2.384 179.852 177.584 -0.193 0.000 1.181 358 A CA 2.160 54.118 52.037 -0.131 0.000 0.623 358 A CB -1.094 17.849 19.000 -0.095 0.000 0.818 358 A HN 0.423 nan 8.150 nan 0.000 0.443 359 A N -0.777 121.929 122.820 -0.191 0.000 1.902 359 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 359 A C 2.136 179.482 177.584 -0.397 0.000 1.181 359 A CA 1.717 53.535 52.037 -0.365 0.000 0.623 359 A CB -0.585 18.265 19.000 -0.249 0.000 0.818 359 A HN 0.650 nan 8.150 nan 0.000 0.443 360 Q N -0.575 119.146 119.800 -0.131 0.000 2.079 360 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 360 Q C 1.504 177.469 176.000 -0.059 0.000 0.974 360 Q CA 1.416 57.219 55.803 0.001 0.000 0.840 360 Q CB -0.194 28.557 28.738 0.023 0.000 0.898 360 Q HN 0.578 nan 8.270 nan 0.000 0.430 361 D N -0.101 120.214 120.400 -0.141 0.000 2.144 361 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 361 D C 1.965 178.093 176.300 -0.287 0.000 0.984 361 D CA 1.118 55.001 54.000 -0.194 0.000 0.834 361 D CB -0.113 40.550 40.800 -0.228 0.000 0.955 361 D HN 0.053 nan 8.370 nan 0.000 0.465 362 S N 0.224 115.713 115.700 -0.352 0.000 2.345 362 S HA -0.111 4.358 4.470 -0.001 0.000 0.220 362 S C 1.788 176.317 174.600 -0.118 0.000 1.031 362 S CA 0.589 58.548 58.200 -0.402 0.000 0.996 362 S CB -0.387 62.620 63.200 -0.321 0.000 0.882 362 S HN 0.158 nan 8.310 nan 0.000 0.445 363 F N 2.043 121.981 119.950 -0.020 0.000 2.161 363 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 363 F C 2.569 178.363 175.800 -0.010 0.000 1.089 363 F CA 0.236 58.245 58.000 0.015 0.000 1.282 363 F CB -1.223 37.777 39.000 0.001 0.000 1.010 363 F HN 0.195 nan 8.300 nan 0.000 0.485 364 A N -0.396 122.497 122.820 0.122 0.000 2.015 364 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 364 A C 2.231 179.822 177.584 0.012 0.000 1.163 364 A CA 1.295 53.357 52.037 0.041 0.000 0.646 364 A CB -0.994 18.000 19.000 -0.011 0.000 0.806 364 A HN 0.234 nan 8.150 nan 0.000 0.448 365 A N -1.599 121.199 122.820 -0.036 0.000 2.278 365 A HA 0.429 4.749 4.320 -0.001 0.000 0.212 365 A C 1.661 179.363 177.584 0.197 0.000 1.213 365 A CA 1.030 53.054 52.037 -0.022 0.000 0.840 365 A CB -0.974 17.852 19.000 -0.291 0.000 0.866 365 A HN 1.807 nan 8.150 nan 0.000 0.489 366 G N -2.200 106.739 108.800 0.233 0.000 2.160 366 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.251 366 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.251 366 G C -0.117 175.102 174.900 0.532 0.000 1.008 366 G CA 0.272 45.569 45.100 0.328 0.000 0.724 366 G HN 0.377 nan 8.290 nan 0.000 0.514 367 W N 0.190 121.582 121.300 0.153 0.000 2.183 367 W HA 0.626 5.285 4.660 -0.001 0.000 0.348 367 W C 1.069 177.590 176.519 0.004 0.000 1.257 367 W CA 0.101 57.491 57.345 0.075 0.000 1.324 367 W CB 0.394 29.850 29.460 -0.006 0.000 1.144 367 W HN 0.426 nan 8.180 nan 0.000 0.622 368 G N -0.068 108.706 108.800 -0.043 0.000 2.502 368 G HA2 0.549 4.509 3.960 -0.001 0.000 0.305 368 G HA3 0.549 4.509 3.960 -0.001 0.000 0.305 368 G C -1.658 173.282 174.900 0.066 0.000 1.190 368 G CA -0.621 44.435 45.100 -0.073 0.000 0.933 368 G HN 0.267 nan 8.290 nan 0.000 0.503 369 V N 1.078 121.043 119.914 0.085 0.000 2.569 369 V HA 0.397 4.516 4.120 -0.001 0.000 0.301 369 V C -0.272 175.854 176.094 0.054 0.000 1.044 369 V CA -0.483 61.806 62.300 -0.017 0.000 0.874 369 V CB 1.681 33.346 31.823 -0.263 0.000 1.002 369 V HN 0.798 nan 8.190 nan 0.000 0.424 370 M N 5.790 125.397 119.600 0.013 0.000 2.047 370 M HA 0.520 4.999 4.480 -0.001 0.000 0.342 370 M C -0.959 175.347 176.300 0.011 0.000 1.058 370 M CA -0.472 54.823 55.300 -0.010 0.000 0.991 370 M CB 1.221 33.747 32.600 -0.123 0.000 1.474 370 M HN 0.470 nan 8.290 nan 0.000 0.419 371 V N 3.808 123.748 119.914 0.043 0.000 2.585 371 V HA 0.178 4.298 4.120 -0.001 0.000 0.296 371 V C 0.244 176.377 176.094 0.064 0.000 1.035 371 V CA 0.148 62.483 62.300 0.059 0.000 1.084 371 V CB 1.189 33.056 31.823 0.073 0.000 0.953 371 V HN 0.887 nan 8.190 nan 0.000 0.483 372 S N 3.215 118.970 115.700 0.092 0.000 2.526 372 S HA 0.516 4.985 4.470 -0.001 0.000 0.293 372 S C -0.292 174.437 174.600 0.216 0.000 1.092 372 S CA -0.871 57.419 58.200 0.149 0.000 0.980 372 S CB 0.864 64.154 63.200 0.149 0.000 1.048 372 S HN 0.991 nan 8.310 nan 0.000 0.483 373 H N 2.263 121.366 119.070 0.055 0.000 2.654 373 H HA 0.546 5.101 4.556 -0.001 0.000 0.376 373 H C 0.040 175.393 175.328 0.041 0.000 1.503 373 H CA -0.864 55.216 56.048 0.053 0.000 1.464 373 H CB 0.398 30.191 29.762 0.053 0.000 1.565 373 H HN 0.314 nan 8.280 nan 0.000 0.614 374 R N -0.088 120.369 120.500 -0.073 0.000 2.758 374 R HA 0.120 4.459 4.340 -0.001 0.000 0.265 374 R C 1.240 177.328 176.300 -0.352 0.000 1.016 374 R CA -0.252 55.727 56.100 -0.203 0.000 1.040 374 R CB 1.379 31.629 30.300 -0.082 0.000 1.152 374 R HN 0.926 nan 8.270 nan 0.000 0.503 375 S N -0.622 114.920 115.700 -0.263 0.000 2.423 375 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 375 S C 1.124 175.655 174.600 -0.116 0.000 1.014 375 S CA 0.607 58.683 58.200 -0.206 0.000 0.965 375 S CB -0.106 63.031 63.200 -0.104 0.000 0.785 375 S HN 0.693 nan 8.310 nan 0.000 0.495 376 G N 1.882 110.630 108.800 -0.087 0.000 2.457 376 G HA2 0.509 4.469 3.960 -0.001 0.000 0.316 376 G HA3 0.509 4.469 3.960 -0.001 0.000 0.316 376 G C -0.338 174.542 174.900 -0.032 0.000 1.030 376 G CA -0.400 44.671 45.100 -0.048 0.000 1.073 376 G HN 0.121 nan 8.290 nan 0.000 0.430 377 E N 0.378 120.576 120.200 -0.003 0.000 2.390 377 E HA 0.704 5.053 4.350 -0.001 0.000 0.249 377 E C 0.465 177.086 176.600 0.034 0.000 0.981 377 E CA -0.380 56.038 56.400 0.029 0.000 0.860 377 E CB 2.123 31.869 29.700 0.075 0.000 1.278 377 E HN 0.568 nan 8.360 nan 0.000 0.416 378 T N -3.029 111.554 114.554 0.048 0.000 2.696 378 T HA 0.211 4.560 4.350 -0.001 0.000 0.291 378 T C 0.664 175.399 174.700 0.058 0.000 1.095 378 T CA -0.639 61.489 62.100 0.046 0.000 1.026 378 T CB 0.854 69.742 68.868 0.033 0.000 1.390 378 T HN 0.397 nan 8.240 nan 0.000 0.513 379 E N 0.385 120.618 120.200 0.055 0.000 2.516 379 E HA -0.062 4.288 4.350 -0.001 0.000 0.199 379 E C 0.213 176.852 176.600 0.066 0.000 1.069 379 E CA 0.085 56.519 56.400 0.057 0.000 0.876 379 E CB -0.334 29.397 29.700 0.051 0.000 0.843 379 E HN 0.735 nan 8.360 nan 0.000 0.530 380 D N 2.069 122.512 120.400 0.072 0.000 2.443 380 D HA -0.045 4.594 4.640 -0.001 0.000 0.239 380 D C 0.325 176.693 176.300 0.113 0.000 1.136 380 D CA 0.987 55.044 54.000 0.095 0.000 0.879 380 D CB 1.013 41.867 40.800 0.091 0.000 1.195 380 D HN 0.147 nan 8.370 nan 0.000 0.443 381 T N 0.998 115.630 114.554 0.130 0.000 3.182 381 T HA 0.032 4.382 4.350 -0.001 0.000 0.277 381 T C 1.508 176.285 174.700 0.129 0.000 1.013 381 T CA -0.591 61.575 62.100 0.109 0.000 0.900 381 T CB -0.429 68.480 68.868 0.068 0.000 1.098 381 T HN 0.377 nan 8.240 nan 0.000 0.543 382 F N 3.371 123.351 119.950 0.050 0.000 2.087 382 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 382 F C 1.836 177.668 175.800 0.053 0.000 1.100 382 F CA 1.947 59.979 58.000 0.054 0.000 1.226 382 F CB -0.258 38.771 39.000 0.049 0.000 0.983 382 F HN 0.371 nan 8.300 nan 0.000 0.479 383 I N -1.463 119.219 120.570 0.186 0.000 2.614 383 I HA -0.056 4.113 4.170 -0.001 0.000 0.258 383 I C 2.230 178.335 176.117 -0.020 0.000 1.189 383 I CA 1.206 62.566 61.300 0.101 0.000 1.462 383 I CB -1.177 36.919 38.000 0.160 0.000 1.092 383 I HN 0.120 nan 8.210 nan 0.000 0.442 384 A N 1.989 124.784 122.820 -0.041 0.000 1.873 384 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 384 A C 1.810 179.317 177.584 -0.128 0.000 1.186 384 A CA 2.208 54.195 52.037 -0.084 0.000 0.616 384 A CB -0.915 18.038 19.000 -0.077 0.000 0.823 384 A HN 0.490 nan 8.150 nan 0.000 0.442 385 D N -0.639 119.666 120.400 -0.158 0.000 2.144 385 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 385 D C 1.771 177.964 176.300 -0.179 0.000 0.984 385 D CA 1.096 55.014 54.000 -0.137 0.000 0.834 385 D CB -0.142 40.565 40.800 -0.156 0.000 0.955 385 D HN 0.331 nan 8.370 nan 0.000 0.465 386 L N 0.268 121.295 121.223 -0.327 0.000 2.017 386 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 386 L C 2.139 178.992 176.870 -0.029 0.000 1.073 386 L CA 1.296 56.016 54.840 -0.199 0.000 0.745 386 L CB -0.588 41.385 42.059 -0.143 0.000 0.894 386 L HN 0.014 nan 8.230 nan 0.000 0.432 387 V N -1.270 118.633 119.914 -0.018 0.000 2.490 387 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 387 V C 2.341 178.458 176.094 0.038 0.000 1.061 387 V CA 1.797 64.116 62.300 0.033 0.000 1.064 387 V CB 0.038 31.880 31.823 0.032 0.000 0.670 387 V HN 0.346 nan 8.190 nan 0.000 0.461 388 V N 0.602 120.509 119.914 -0.010 0.000 2.323 388 V HA -0.058 4.061 4.120 -0.001 0.000 0.244 388 V C 2.735 178.916 176.094 0.146 0.000 1.041 388 V CA 1.941 64.243 62.300 0.004 0.000 1.025 388 V CB -1.445 30.266 31.823 -0.187 0.000 0.656 388 V HN 0.601 nan 8.190 nan 0.000 0.451 389 G N -0.043 108.845 108.800 0.146 0.000 2.440 389 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 389 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 389 G C 1.505 176.489 174.900 0.139 0.000 1.154 389 G CA 0.886 46.098 45.100 0.186 0.000 0.767 389 G HN 0.488 nan 8.290 nan 0.000 0.552 390 L N -1.031 120.269 121.223 0.129 0.000 2.554 390 L HA 0.247 4.587 4.340 -0.001 0.000 0.226 390 L C 1.680 178.654 176.870 0.173 0.000 1.137 390 L CA 0.147 55.095 54.840 0.181 0.000 0.863 390 L CB 0.056 42.246 42.059 0.219 0.000 0.985 390 L HN 0.255 nan 8.230 nan 0.000 0.451 391 R N 0.278 120.846 120.500 0.114 0.000 3.651 391 R HA -0.221 4.119 4.340 -0.001 0.000 0.292 391 R C 1.434 177.755 176.300 0.035 0.000 1.161 391 R CA 0.700 56.826 56.100 0.043 0.000 0.787 391 R CB -1.560 28.708 30.300 -0.054 0.000 1.249 391 R HN 0.501 nan 8.270 nan 0.000 0.476 392 T N -4.231 110.418 114.554 0.159 0.000 2.942 392 T HA 0.126 4.476 4.350 -0.001 0.000 0.265 392 T C 1.563 176.362 174.700 0.165 0.000 1.062 392 T CA 1.456 63.714 62.100 0.262 0.000 1.139 392 T CB 0.290 69.356 68.868 0.329 0.000 0.883 392 T HN 0.929 nan 8.240 nan 0.000 0.468 393 G N 1.364 110.236 108.800 0.121 0.000 2.179 393 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 393 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 393 G C -0.125 174.890 174.900 0.192 0.000 0.977 393 G CA 0.333 45.500 45.100 0.111 0.000 0.641 393 G HN 1.064 nan 8.290 nan 0.000 0.533 394 Q N -1.072 118.851 119.800 0.205 0.000 2.295 394 Q HA 0.778 5.118 4.340 -0.001 0.000 0.268 394 Q C -1.066 175.029 176.000 0.158 0.000 1.010 394 Q CA -1.093 54.855 55.803 0.240 0.000 0.856 394 Q CB 2.359 31.256 28.738 0.266 0.000 1.349 394 Q HN 0.638 nan 8.270 nan 0.000 0.412 395 I N 1.192 121.877 120.570 0.192 0.000 2.730 395 I HA 0.534 4.704 4.170 -0.001 0.000 0.298 395 I C -1.712 174.475 176.117 0.117 0.000 1.089 395 I CA -0.863 60.508 61.300 0.118 0.000 1.041 395 I CB 2.293 40.355 38.000 0.104 0.000 1.235 395 I HN 0.730 nan 8.210 nan 0.000 0.423 396 K N 4.540 124.952 120.400 0.019 0.000 2.449 396 K HA 0.388 4.707 4.320 -0.001 0.000 0.257 396 K C -0.606 175.786 176.600 -0.346 0.000 0.989 396 K CA -0.268 55.984 56.287 -0.057 0.000 0.916 396 K CB 1.357 33.850 32.500 -0.011 0.000 1.136 396 K HN 0.651 nan 8.250 nan 0.000 0.439 397 T N 2.104 116.365 114.554 -0.488 0.000 3.475 397 T HA 0.361 4.711 4.350 -0.001 0.000 0.310 397 T C -0.158 174.232 174.700 -0.516 0.000 0.963 397 T CA 0.388 62.089 62.100 -0.665 0.000 0.985 397 T CB -0.035 68.738 68.868 -0.159 0.000 1.198 397 T HN 0.968 nan 8.240 nan 0.000 0.508 398 G N 1.059 109.576 108.800 -0.472 0.000 2.462 398 G HA2 0.381 4.340 3.960 -0.001 0.000 0.685 398 G HA3 0.381 4.340 3.960 -0.001 0.000 0.685 398 G C -0.115 174.755 174.900 -0.050 0.000 1.295 398 G CA -0.395 44.676 45.100 -0.047 0.000 0.941 398 G HN 0.783 nan 8.290 nan 0.000 0.554 399 A N 0.423 123.222 122.820 -0.034 0.000 2.386 399 A HA 0.681 5.000 4.320 -0.001 0.000 0.246 399 A C -1.028 176.383 177.584 -0.287 0.000 1.089 399 A CA -0.053 51.877 52.037 -0.178 0.000 0.790 399 A CB 0.093 18.978 19.000 -0.193 0.000 1.042 399 A HN 0.860 nan 8.150 nan 0.000 0.497 400 P HA 0.362 nan 4.420 nan 0.000 0.220 400 P C -0.634 176.394 177.300 -0.454 0.000 1.778 400 P CA 0.732 63.592 63.100 -0.401 0.000 0.912 400 P CB -0.363 31.108 31.700 -0.382 0.000 1.861 401 A N 0.821 123.432 122.820 -0.348 0.000 2.574 401 A HA 0.734 5.053 4.320 -0.001 0.000 0.297 401 A C -0.753 176.794 177.584 -0.061 0.000 1.062 401 A CA -0.753 51.180 52.037 -0.174 0.000 0.686 401 A CB 1.276 20.186 19.000 -0.150 0.000 1.285 401 A HN 0.151 nan 8.150 nan 0.000 0.403 402 R N 0.580 121.079 120.500 -0.002 0.000 1.181 402 R HA -0.106 4.234 4.340 -0.001 0.000 0.422 402 R C 0.414 176.727 176.300 0.021 0.000 1.335 402 R CA 0.553 56.666 56.100 0.022 0.000 1.047 402 R CB -1.339 28.980 30.300 0.033 0.000 3.189 402 R HN 0.838 nan 8.270 nan 0.000 0.504 403 S N 1.707 117.424 115.700 0.029 0.000 2.515 403 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 403 S C 1.657 176.282 174.600 0.041 0.000 0.987 403 S CA 1.062 59.281 58.200 0.031 0.000 0.936 403 S CB -0.022 63.197 63.200 0.032 0.000 0.766 403 S HN 0.719 nan 8.310 nan 0.000 0.528 404 E N 1.748 121.977 120.200 0.048 0.000 2.333 404 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 404 E C 1.398 178.043 176.600 0.075 0.000 1.007 404 E CA 0.749 57.187 56.400 0.062 0.000 0.845 404 E CB -0.064 29.675 29.700 0.065 0.000 0.766 404 E HN 0.353 nan 8.360 nan 0.000 0.507 405 R N 0.136 120.673 120.500 0.061 0.000 2.074 405 R HA 0.162 4.501 4.340 -0.001 0.000 0.218 405 R C 2.468 178.784 176.300 0.026 0.000 1.137 405 R CA 0.145 56.274 56.100 0.049 0.000 0.998 405 R CB -0.783 29.533 30.300 0.026 0.000 0.895 405 R HN 0.171 nan 8.270 nan 0.000 0.442 406 L N 1.527 122.759 121.223 0.015 0.000 2.127 406 L HA -0.017 4.322 4.340 -0.001 0.000 0.211 406 L C 2.431 179.323 176.870 0.036 0.000 1.089 406 L CA 1.709 56.560 54.840 0.019 0.000 0.757 406 L CB -1.641 40.425 42.059 0.011 0.000 0.899 406 L HN 0.137 nan 8.230 nan 0.000 0.434 407 A N -0.223 122.621 122.820 0.040 0.000 1.948 407 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 407 A C 2.395 180.004 177.584 0.042 0.000 1.177 407 A CA 1.884 53.947 52.037 0.043 0.000 0.636 407 A CB -0.315 18.715 19.000 0.050 0.000 0.815 407 A HN 0.271 nan 8.150 nan 0.000 0.449 408 K N -0.293 120.134 120.400 0.045 0.000 2.044 408 K HA 0.146 4.466 4.320 -0.001 0.000 0.204 408 K C 1.773 178.392 176.600 0.032 0.000 1.049 408 K CA 0.992 57.300 56.287 0.035 0.000 0.945 408 K CB -0.446 32.078 32.500 0.041 0.000 0.724 408 K HN 0.478 nan 8.250 nan 0.000 0.440 409 L N 1.000 122.267 121.223 0.074 0.000 2.046 409 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 409 L C 1.748 178.712 176.870 0.158 0.000 1.077 409 L CA 1.013 55.955 54.840 0.170 0.000 0.747 409 L CB -0.523 41.628 42.059 0.154 0.000 0.896 409 L HN 0.213 nan 8.230 nan 0.000 0.432 410 N N -0.156 118.595 118.700 0.086 0.000 2.120 410 N HA -0.224 4.516 4.740 -0.001 0.000 0.188 410 N C 1.889 177.415 175.510 0.027 0.000 1.024 410 N CA 1.106 54.195 53.050 0.064 0.000 0.852 410 N CB -0.278 38.235 38.487 0.044 0.000 1.003 410 N HN 0.283 nan 8.380 nan 0.000 0.424 411 Q N 0.947 120.749 119.800 0.003 0.000 2.124 411 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 411 Q C 1.987 177.921 176.000 -0.110 0.000 0.977 411 Q CA 1.125 56.910 55.803 -0.030 0.000 0.850 411 Q CB -0.352 28.375 28.738 -0.018 0.000 0.901 411 Q HN 0.382 nan 8.270 nan 0.000 0.429 412 L N -0.471 120.638 121.223 -0.190 0.000 2.046 412 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 412 L C 2.312 178.946 176.870 -0.395 0.000 1.077 412 L CA 0.913 55.472 54.840 -0.468 0.000 0.747 412 L CB -0.489 41.002 42.059 -0.946 0.000 0.896 412 L HN 0.298 nan 8.230 nan 0.000 0.432 413 L N -0.561 120.611 121.223 -0.084 0.000 2.013 413 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 413 L C 2.881 179.739 176.870 -0.021 0.000 1.073 413 L CA 1.535 56.414 54.840 0.066 0.000 0.753 413 L CB -0.564 41.568 42.059 0.122 0.000 0.890 413 L HN 0.238 nan 8.230 nan 0.000 0.432 414 R N -0.080 120.398 120.500 -0.037 0.000 2.081 414 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 414 R C 2.266 178.522 176.300 -0.075 0.000 1.131 414 R CA 1.386 57.466 56.100 -0.033 0.000 0.960 414 R CB -0.457 29.837 30.300 -0.010 0.000 0.856 414 R HN 0.353 nan 8.270 nan 0.000 0.436 415 I N 0.768 121.244 120.570 -0.156 0.000 2.179 415 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 415 I C 2.685 178.621 176.117 -0.303 0.000 1.088 415 I CA 1.415 62.534 61.300 -0.302 0.000 1.357 415 I CB -0.364 37.339 38.000 -0.495 0.000 1.051 415 I HN 0.274 nan 8.210 nan 0.000 0.409 416 E N 1.261 121.321 120.200 -0.234 0.000 2.070 416 E HA -0.326 4.023 4.350 -0.001 0.000 0.197 416 E C 2.143 178.696 176.600 -0.078 0.000 1.004 416 E CA 1.816 58.133 56.400 -0.137 0.000 0.805 416 E CB -0.131 29.543 29.700 -0.044 0.000 0.744 416 E HN 0.480 nan 8.360 nan 0.000 0.451 417 E N 0.406 120.575 120.200 -0.053 0.000 2.051 417 E HA -0.286 4.064 4.350 -0.001 0.000 0.192 417 E C 2.105 178.692 176.600 -0.022 0.000 0.991 417 E CA 1.473 57.859 56.400 -0.023 0.000 0.799 417 E CB -0.122 29.573 29.700 -0.008 0.000 0.748 417 E HN 0.367 nan 8.360 nan 0.000 0.449 418 E N 0.160 120.341 120.200 -0.032 0.000 2.085 418 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 418 E C 2.268 178.863 176.600 -0.008 0.000 0.994 418 E CA 1.067 57.465 56.400 -0.002 0.000 0.801 418 E CB -0.015 29.707 29.700 0.036 0.000 0.743 418 E HN 0.327 nan 8.360 nan 0.000 0.453 419 L N -0.404 120.775 121.223 -0.073 0.000 2.179 419 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 419 L C 1.861 178.730 176.870 -0.001 0.000 1.096 419 L CA 0.432 55.235 54.840 -0.062 0.000 0.779 419 L CB -0.751 41.191 42.059 -0.195 0.000 0.922 419 L HN 0.429 nan 8.230 nan 0.000 0.443 420 G N 0.870 109.666 108.800 -0.006 0.000 2.685 420 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.329 420 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.329 420 G C 0.599 175.518 174.900 0.033 0.000 1.271 420 G CA 0.790 45.899 45.100 0.016 0.000 1.003 420 G HN 0.319 nan 8.290 nan 0.000 0.549 421 D N 1.597 122.021 120.400 0.041 0.000 2.378 421 D HA -0.002 4.638 4.640 -0.001 0.000 0.222 421 D C 2.065 178.405 176.300 0.067 0.000 0.980 421 D CA 0.556 54.586 54.000 0.049 0.000 0.907 421 D CB -0.254 40.572 40.800 0.042 0.000 0.899 421 D HN 0.386 nan 8.370 nan 0.000 0.527 422 N N 0.177 118.927 118.700 0.084 0.000 2.521 422 N HA 0.048 4.787 4.740 -0.001 0.000 0.188 422 N C 0.215 175.835 175.510 0.184 0.000 1.146 422 N CA 0.200 53.334 53.050 0.140 0.000 0.893 422 N CB 0.755 39.356 38.487 0.190 0.000 0.975 422 N HN 0.058 nan 8.380 nan 0.000 0.451 423 A N 0.237 123.126 122.820 0.116 0.000 2.498 423 A HA 0.617 4.936 4.320 -0.001 0.000 0.298 423 A C -0.523 177.123 177.584 0.102 0.000 1.075 423 A CA -0.664 51.445 52.037 0.119 0.000 0.714 423 A CB 1.683 20.708 19.000 0.042 0.000 1.299 423 A HN -0.062 nan 8.150 nan 0.000 0.407 424 V N -0.902 119.080 119.914 0.114 0.000 2.680 424 V HA 0.831 4.950 4.120 -0.001 0.000 0.309 424 V C -0.556 175.649 176.094 0.185 0.000 1.052 424 V CA -0.872 61.507 62.300 0.132 0.000 0.908 424 V CB 1.423 33.302 31.823 0.093 0.000 1.001 424 V HN 1.057 nan 8.190 nan 0.000 0.431 425 F N 4.180 124.172 119.950 0.071 0.000 2.467 425 F HA 0.674 5.200 4.527 -0.001 0.000 0.362 425 F C 1.335 177.196 175.800 0.101 0.000 1.090 425 F CA 0.143 58.202 58.000 0.097 0.000 1.202 425 F CB 1.509 40.569 39.000 0.099 0.000 1.113 425 F HN 0.880 nan 8.300 nan 0.000 0.541 426 A N 5.217 127.704 122.820 -0.555 0.000 1.908 426 A HA 0.176 4.495 4.320 -0.001 0.000 0.218 426 A C 2.042 179.391 177.584 -0.392 0.000 1.181 426 A CA 1.525 53.337 52.037 -0.375 0.000 0.627 426 A CB -1.591 17.276 19.000 -0.222 0.000 0.818 426 A HN 1.661 nan 8.150 nan 0.000 0.445 427 G N 0.149 108.422 108.800 -0.878 0.000 2.651 427 G HA2 -0.477 3.483 3.960 -0.001 0.000 0.315 427 G HA3 -0.477 3.483 3.960 -0.001 0.000 0.315 427 G C 0.864 175.790 174.900 0.043 0.000 1.258 427 G CA 1.295 46.241 45.100 -0.257 0.000 1.002 427 G HN 1.124 nan 8.290 nan 0.000 0.551 428 E N 0.716 120.985 120.200 0.117 0.000 2.338 428 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 428 E C 1.285 177.968 176.600 0.138 0.000 1.007 428 E CA 1.185 57.698 56.400 0.189 0.000 0.849 428 E CB -0.216 29.557 29.700 0.121 0.000 0.774 428 E HN 0.448 nan 8.360 nan 0.000 0.506 429 N N 0.995 119.732 118.700 0.061 0.000 2.322 429 N HA 0.038 4.777 4.740 -0.001 0.000 0.216 429 N C 0.810 176.292 175.510 -0.047 0.000 1.144 429 N CA 0.047 53.084 53.050 -0.023 0.000 0.830 429 N CB -0.066 38.419 38.487 -0.004 0.000 1.034 429 N HN 0.373 nan 8.380 nan 0.000 0.484 430 F N 0.586 120.547 119.950 0.018 0.000 2.126 430 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 430 F C 2.407 178.256 175.800 0.082 0.000 1.096 430 F CA 1.153 59.182 58.000 0.047 0.000 1.255 430 F CB -0.769 38.307 39.000 0.127 0.000 0.997 430 F HN 0.093 nan 8.300 nan 0.000 0.479 431 H N -0.113 118.426 119.070 -0.885 0.000 2.319 431 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 431 H C 0.640 175.781 175.328 -0.311 0.000 1.092 431 H CA 2.329 58.012 56.048 -0.608 0.000 1.302 431 H CB -0.669 28.585 29.762 -0.846 0.000 1.373 431 H HN 0.542 nan 8.280 nan 0.000 0.497 432 H N -0.579 118.383 119.070 -0.181 0.000 2.591 432 H HA 0.223 4.778 4.556 -0.001 0.000 0.302 432 H C 1.669 176.928 175.328 -0.115 0.000 1.163 432 H CA -0.022 55.939 56.048 -0.144 0.000 1.049 432 H CB 0.524 30.241 29.762 -0.075 0.000 1.543 432 H HN 0.533 nan 8.280 nan 0.000 0.523 433 G N 1.007 109.812 108.800 0.010 0.000 2.469 433 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.220 433 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.220 433 G C 1.617 176.459 174.900 -0.098 0.000 1.136 433 G CA 1.185 46.277 45.100 -0.013 0.000 0.759 433 G HN 0.598 nan 8.290 nan 0.000 0.562 434 D N 0.632 120.889 120.400 -0.238 0.000 2.218 434 D HA -0.109 4.531 4.640 -0.001 0.000 0.204 434 D C 1.629 177.744 176.300 -0.308 0.000 0.976 434 D CA 0.839 54.555 54.000 -0.474 0.000 0.853 434 D CB -0.196 39.830 40.800 -1.289 0.000 0.939 434 D HN 0.188 nan 8.370 nan 0.000 0.481 435 K N -0.039 120.241 120.400 -0.201 0.000 2.374 435 K HA 0.141 4.461 4.320 -0.001 0.000 0.196 435 K C 0.666 177.209 176.600 -0.094 0.000 1.023 435 K CA -0.595 55.602 56.287 -0.151 0.000 1.103 435 K CB -0.011 32.392 32.500 -0.162 0.000 0.848 435 K HN 0.192 nan 8.250 nan 0.000 0.528 436 L N 1.910 123.090 121.223 -0.072 0.000 2.534 436 L HA 0.004 4.344 4.340 -0.001 0.000 0.271 436 L C 0.356 177.200 176.870 -0.043 0.000 1.178 436 L CA 0.595 55.410 54.840 -0.041 0.000 0.907 436 L CB -0.436 41.607 42.059 -0.027 0.000 1.164 436 L HN 0.267 nan 8.230 nan 0.000 0.482 437 L N 4.510 125.714 121.223 -0.031 0.000 3.660 437 L HA -0.300 4.040 4.340 -0.001 0.000 0.440 437 L C 0.188 177.034 176.870 -0.041 0.000 1.262 437 L CA 1.049 55.873 54.840 -0.027 0.000 0.837 437 L CB -2.938 39.113 42.059 -0.013 0.000 1.689 437 L HN 1.132 nan 8.230 nan 0.000 0.890 438 H N 0.000 119.038 119.070 -0.054 0.000 2.539 438 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496