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 1ebh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 V N 3.211 123.169 119.914 0.074 0.000 2.455 2 V HA 0.345 4.458 4.120 -0.012 0.000 0.273 2 V C 1.468 177.622 176.094 0.101 0.000 1.045 2 V CA 0.948 63.322 62.300 0.124 0.000 0.976 2 V CB 0.996 32.958 31.823 0.232 0.000 0.993 2 V HN 1.312 nan 8.190 nan 0.000 0.475 3 S N 3.218 118.971 115.700 0.088 0.000 2.511 3 S HA 0.263 4.726 4.470 -0.012 0.000 0.214 3 S C 0.371 175.015 174.600 0.073 0.000 0.997 3 S CA -0.181 58.059 58.200 0.067 0.000 0.908 3 S CB 0.224 63.452 63.200 0.046 0.000 0.803 3 S HN 0.719 nan 8.310 nan 0.000 0.504 4 K N 0.267 120.719 120.400 0.087 0.000 2.589 4 K HA 0.499 4.812 4.320 -0.012 0.000 0.265 4 K C -2.360 174.290 176.600 0.085 0.000 0.935 4 K CA -0.610 55.727 56.287 0.084 0.000 0.850 4 K CB 2.077 34.611 32.500 0.057 0.000 1.372 4 K HN 0.020 nan 8.250 nan 0.000 0.420 5 V N 3.877 123.843 119.914 0.087 0.000 2.483 5 V HA 0.519 4.632 4.120 -0.012 0.000 0.297 5 V C -1.400 174.770 176.094 0.128 0.000 1.027 5 V CA -0.752 61.574 62.300 0.044 0.000 0.855 5 V CB 1.225 33.008 31.823 -0.066 0.000 0.995 5 V HN 0.751 nan 8.190 nan 0.000 0.424 6 Y N 3.312 123.592 120.300 -0.033 0.000 2.534 6 Y HA 0.831 5.374 4.550 -0.012 0.000 0.345 6 Y C -0.404 175.476 175.900 -0.032 0.000 1.031 6 Y CA -0.551 57.535 58.100 -0.023 0.000 1.022 6 Y CB 2.113 40.566 38.460 -0.012 0.000 1.292 6 Y HN 0.809 nan 8.280 nan 0.000 0.459 7 A N 5.603 127.921 122.820 -0.838 0.000 2.454 7 A HA 0.958 5.272 4.320 -0.012 0.000 0.302 7 A C -1.361 175.774 177.584 -0.750 0.000 1.079 7 A CA -0.938 50.747 52.037 -0.587 0.000 0.731 7 A CB 1.688 20.486 19.000 -0.337 0.000 1.299 7 A HN 0.905 nan 8.150 nan 0.000 0.413 8 R N -0.222 120.056 120.500 -0.371 0.000 2.817 8 R HA 0.785 5.118 4.340 -0.012 0.000 0.268 8 R C -0.761 175.431 176.300 -0.180 0.000 1.027 8 R CA -0.457 55.507 56.100 -0.226 0.000 0.928 8 R CB 1.467 31.745 30.300 -0.036 0.000 1.228 8 R HN 0.652 nan 8.270 nan 0.000 0.469 9 S N 0.714 116.314 115.700 -0.167 0.000 2.480 9 S HA 0.562 5.025 4.470 -0.012 0.000 0.286 9 S C 0.021 174.487 174.600 -0.224 0.000 1.180 9 S CA -0.404 57.641 58.200 -0.259 0.000 1.075 9 S CB 0.852 63.836 63.200 -0.360 0.000 0.996 9 S HN 0.612 nan 8.310 nan 0.000 0.487 10 V N 3.079 122.831 119.914 -0.270 0.000 3.145 10 V HA 0.753 4.866 4.120 -0.012 0.000 0.311 10 V C -1.759 174.125 176.094 -0.349 0.000 1.238 10 V CA -1.084 61.116 62.300 -0.166 0.000 1.066 10 V CB 0.806 32.612 31.823 -0.029 0.000 1.144 10 V HN 0.797 nan 8.190 nan 0.000 0.465 11 Y N 0.941 121.215 120.300 -0.043 0.000 2.409 11 Y HA 0.633 5.176 4.550 -0.012 0.000 0.339 11 Y C 0.173 176.052 175.900 -0.034 0.000 1.033 11 Y CA -0.575 57.499 58.100 -0.045 0.000 1.094 11 Y CB 1.325 39.786 38.460 0.002 0.000 1.210 11 Y HN 0.984 nan 8.280 nan 0.000 0.456 12 D N -0.803 119.645 120.400 0.080 0.000 2.433 12 D HA 0.061 4.694 4.640 -0.012 0.000 0.255 12 D C 1.091 177.438 176.300 0.078 0.000 1.226 12 D CA -0.196 53.832 54.000 0.046 0.000 1.015 12 D CB 0.697 41.492 40.800 -0.007 0.000 1.091 12 D HN 0.437 nan 8.370 nan 0.000 0.527 13 S N -0.601 115.127 115.700 0.047 0.000 2.500 13 S HA -0.156 4.307 4.470 -0.012 0.000 0.239 13 S C 1.414 176.037 174.600 0.038 0.000 0.989 13 S CA 0.480 58.705 58.200 0.042 0.000 0.951 13 S CB -0.384 62.834 63.200 0.031 0.000 0.759 13 S HN 0.521 nan 8.310 nan 0.000 0.523 14 R N 0.384 120.907 120.500 0.040 0.000 2.362 14 R HA 0.263 4.596 4.340 -0.012 0.000 0.227 14 R C 1.280 177.621 176.300 0.069 0.000 0.905 14 R CA 0.446 56.568 56.100 0.037 0.000 1.067 14 R CB 0.176 30.489 30.300 0.021 0.000 1.078 14 R HN 0.581 nan 8.270 nan 0.000 0.516 15 G N 1.476 110.344 108.800 0.113 0.000 2.132 15 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.234 15 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.234 15 G C -0.475 174.617 174.900 0.320 0.000 0.989 15 G CA -0.211 45.002 45.100 0.189 0.000 0.676 15 G HN 0.372 nan 8.290 nan 0.000 0.522 16 N N 1.274 120.081 118.700 0.180 0.000 2.417 16 N HA 0.619 5.352 4.740 -0.012 0.000 0.300 16 N C -2.697 172.720 175.510 -0.156 0.000 1.102 16 N CA -1.769 51.310 53.050 0.049 0.000 0.886 16 N CB 2.056 40.536 38.487 -0.012 0.000 1.203 16 N HN 0.018 nan 8.380 nan 0.000 0.496 17 P HA 0.117 nan 4.420 nan 0.000 0.272 17 P C -0.572 176.450 177.300 -0.463 0.000 1.223 17 P CA -0.060 62.579 63.100 -0.768 0.000 0.784 17 P CB 1.037 32.023 31.700 -1.190 0.000 0.923 18 T N 0.246 114.555 114.554 -0.407 0.000 2.792 18 T HA 0.396 4.739 4.350 -0.012 0.000 0.303 18 T C -1.286 173.264 174.700 -0.251 0.000 1.310 18 T CA -0.577 61.363 62.100 -0.267 0.000 1.007 18 T CB 0.822 69.589 68.868 -0.167 0.000 1.335 18 T HN -0.015 nan 8.240 nan 0.000 0.504 19 V N 2.772 122.571 119.914 -0.193 0.000 2.465 19 V HA 0.527 4.640 4.120 -0.012 0.000 0.279 19 V C 0.203 176.218 176.094 -0.132 0.000 1.045 19 V CA -0.408 61.788 62.300 -0.174 0.000 0.938 19 V CB 1.236 32.966 31.823 -0.155 0.000 0.986 19 V HN 0.851 nan 8.190 nan 0.000 0.467 20 E N 3.919 124.043 120.200 -0.127 0.000 2.176 20 E HA 0.640 4.983 4.350 -0.012 0.000 0.267 20 E C -1.702 174.844 176.600 -0.091 0.000 0.893 20 E CA -0.469 55.881 56.400 -0.083 0.000 0.761 20 E CB 2.043 31.715 29.700 -0.046 0.000 1.133 20 E HN 0.457 nan 8.360 nan 0.000 0.409 21 V N 3.855 123.730 119.914 -0.065 0.000 2.715 21 V HA 0.441 4.554 4.120 -0.012 0.000 0.310 21 V C -0.552 175.544 176.094 0.002 0.000 1.054 21 V CA -0.673 61.590 62.300 -0.061 0.000 0.928 21 V CB 1.986 33.756 31.823 -0.088 0.000 1.007 21 V HN 0.772 nan 8.190 nan 0.000 0.437 22 E N 2.700 122.925 120.200 0.041 0.000 2.256 22 E HA 0.613 4.956 4.350 -0.012 0.000 0.268 22 E C -1.667 174.981 176.600 0.080 0.000 0.877 22 E CA -0.665 55.785 56.400 0.082 0.000 0.757 22 E CB 2.756 32.532 29.700 0.127 0.000 1.183 22 E HN 0.409 nan 8.360 nan 0.000 0.418 23 L N 1.913 123.194 121.223 0.096 0.000 2.362 23 L HA 0.467 4.800 4.340 -0.012 0.000 0.275 23 L C -0.873 176.095 176.870 0.163 0.000 0.998 23 L CA -0.155 54.748 54.840 0.105 0.000 0.820 23 L CB 2.244 44.367 42.059 0.106 0.000 1.270 23 L HN 0.471 nan 8.230 nan 0.000 0.415 24 T N 1.750 116.379 114.554 0.126 0.000 2.823 24 T HA 0.738 5.081 4.350 -0.012 0.000 0.279 24 T C -0.227 174.563 174.700 0.151 0.000 0.998 24 T CA -0.527 61.643 62.100 0.115 0.000 0.994 24 T CB 1.533 70.429 68.868 0.047 0.000 0.960 24 T HN 0.728 nan 8.240 nan 0.000 0.448 25 T N -0.770 113.898 114.554 0.191 0.000 2.804 25 T HA 0.436 4.780 4.350 -0.012 0.000 0.290 25 T C 0.637 175.415 174.700 0.129 0.000 1.099 25 T CA -0.899 61.298 62.100 0.162 0.000 1.011 25 T CB 1.203 70.181 68.868 0.184 0.000 1.291 25 T HN 0.322 nan 8.240 nan 0.000 0.523 26 E N 0.423 120.679 120.200 0.093 0.000 2.331 26 E HA -0.029 4.314 4.350 -0.012 0.000 0.199 26 E C 1.427 178.080 176.600 0.088 0.000 1.008 26 E CA 0.881 57.321 56.400 0.068 0.000 0.843 26 E CB -0.244 29.482 29.700 0.044 0.000 0.761 26 E HN 0.489 nan 8.360 nan 0.000 0.507 27 K N 0.225 120.722 120.400 0.162 0.000 2.426 27 K HA 0.288 4.601 4.320 -0.012 0.000 0.193 27 K C 0.897 177.609 176.600 0.187 0.000 1.028 27 K CA 0.733 57.143 56.287 0.204 0.000 1.047 27 K CB 0.858 33.507 32.500 0.248 0.000 0.821 27 K HN 0.220 nan 8.250 nan 0.000 0.513 28 G N 0.133 108.991 108.800 0.096 0.000 2.302 28 G HA2 -0.053 3.900 3.960 -0.012 0.000 0.276 28 G HA3 -0.053 3.900 3.960 -0.012 0.000 0.276 28 G C -1.614 173.010 174.900 -0.459 0.000 1.316 28 G CA -0.845 44.113 45.100 -0.237 0.000 0.988 28 G HN -0.132 nan 8.290 nan 0.000 0.479 29 V N 0.588 120.080 119.914 -0.704 0.000 2.398 29 V HA 0.737 4.850 4.120 -0.012 0.000 0.286 29 V C -0.765 174.794 176.094 -0.891 0.000 1.026 29 V CA -0.357 61.623 62.300 -0.533 0.000 0.868 29 V CB 0.919 32.584 31.823 -0.262 0.000 0.982 29 V HN 0.562 nan 8.190 nan 0.000 0.443 30 F N 3.849 123.807 119.950 0.014 0.000 2.507 30 F HA 0.720 5.240 4.527 -0.012 0.000 0.325 30 F C 0.240 176.050 175.800 0.017 0.000 1.116 30 F CA -0.579 57.432 58.000 0.017 0.000 0.930 30 F CB 1.775 40.783 39.000 0.014 0.000 1.146 30 F HN 0.321 nan 8.300 nan 0.000 0.447 31 R N 1.046 121.646 120.500 0.167 0.000 2.888 31 R HA 0.843 5.176 4.340 -0.012 0.000 0.266 31 R C -1.192 175.164 176.300 0.094 0.000 1.020 31 R CA -0.665 55.495 56.100 0.101 0.000 0.963 31 R CB 2.236 32.572 30.300 0.060 0.000 1.197 31 R HN 0.826 nan 8.270 nan 0.000 0.481 32 S N 2.200 117.925 115.700 0.043 0.000 2.537 32 S HA 0.542 5.005 4.470 -0.012 0.000 0.271 32 S C -1.008 173.584 174.600 -0.014 0.000 1.148 32 S CA -0.877 57.334 58.200 0.018 0.000 0.868 32 S CB 1.314 64.496 63.200 -0.030 0.000 1.115 32 S HN 0.488 nan 8.310 nan 0.000 0.461 33 I N 2.381 122.944 120.570 -0.013 0.000 2.509 33 I HA 0.597 4.760 4.170 -0.012 0.000 0.293 33 I C -0.294 175.796 176.117 -0.045 0.000 1.020 33 I CA -1.304 59.979 61.300 -0.030 0.000 1.088 33 I CB 1.967 39.964 38.000 -0.006 0.000 1.267 33 I HN 0.620 nan 8.210 nan 0.000 0.430 34 V N 7.854 127.726 119.914 -0.071 0.000 2.539 34 V HA 0.587 4.700 4.120 -0.012 0.000 0.292 34 V C -2.138 173.922 176.094 -0.056 0.000 1.045 34 V CA -1.693 60.563 62.300 -0.072 0.000 0.945 34 V CB 1.672 33.442 31.823 -0.089 0.000 0.993 34 V HN 0.598 nan 8.190 nan 0.000 0.464 35 P HA 0.366 nan 4.420 nan 0.000 0.307 35 P C -0.953 176.320 177.300 -0.046 0.000 1.306 35 P CA -0.402 62.680 63.100 -0.029 0.000 0.742 35 P CB 0.968 32.663 31.700 -0.007 0.000 1.349 36 S N -2.354 113.319 115.700 -0.044 0.000 2.563 36 S HA 0.577 5.040 4.470 -0.012 0.000 0.279 36 S C -0.450 174.123 174.600 -0.045 0.000 1.155 36 S CA -0.599 57.572 58.200 -0.048 0.000 0.928 36 S CB 0.284 63.449 63.200 -0.059 0.000 1.107 36 S HN 0.665 nan 8.310 nan 0.000 0.462 37 G N 1.484 110.262 108.800 -0.038 0.000 2.522 37 G HA2 0.676 4.629 3.960 -0.012 0.000 0.304 37 G HA3 0.676 4.629 3.960 -0.012 0.000 0.304 37 G C 0.626 175.514 174.900 -0.020 0.000 1.210 37 G CA -0.012 45.068 45.100 -0.033 0.000 0.960 37 G HN 2.023 nan 8.290 nan 0.000 0.497 38 A N -1.032 121.784 122.820 -0.006 0.000 3.095 38 A HA -0.134 4.179 4.320 -0.012 0.000 0.248 38 A C 1.652 179.222 177.584 -0.024 0.000 1.369 38 A CA 1.334 53.359 52.037 -0.020 0.000 0.843 38 A CB -2.040 16.953 19.000 -0.012 0.000 1.064 38 A HN 2.031 nan 8.150 nan 0.000 0.636 39 S N -0.996 114.690 115.700 -0.023 0.000 2.593 39 S HA 0.382 4.845 4.470 -0.012 0.000 0.217 39 S C 0.726 175.314 174.600 -0.019 0.000 0.966 39 S CA 1.041 59.227 58.200 -0.023 0.000 0.914 39 S CB -0.303 62.884 63.200 -0.023 0.000 0.776 39 S HN 2.254 nan 8.310 nan 0.000 0.523 40 T N -2.191 112.352 114.554 -0.018 0.000 3.032 40 T HA 0.724 5.067 4.350 -0.012 0.000 0.312 40 T C -0.502 174.183 174.700 -0.024 0.000 1.078 40 T CA -0.253 61.835 62.100 -0.021 0.000 1.028 40 T CB 1.462 70.320 68.868 -0.017 0.000 1.091 40 T HN 0.697 nan 8.240 nan 0.000 0.457 41 G N 0.582 109.360 108.800 -0.038 0.000 2.473 41 G HA2 0.478 4.432 3.960 -0.012 0.000 0.298 41 G HA3 0.478 4.432 3.960 -0.012 0.000 0.298 41 G C 0.112 174.954 174.900 -0.097 0.000 1.575 41 G CA 0.009 45.082 45.100 -0.045 0.000 0.846 41 G HN 1.196 nan 8.290 nan 0.000 0.585 42 V N 0.364 120.179 119.914 -0.164 0.000 2.649 42 V HA 0.091 4.204 4.120 -0.012 0.000 0.248 42 V C 1.408 177.159 176.094 -0.572 0.000 1.054 42 V CA 1.855 63.935 62.300 -0.367 0.000 1.073 42 V CB -0.403 31.160 31.823 -0.433 0.000 0.699 42 V HN 0.765 nan 8.190 nan 0.000 0.463 43 H N 0.224 119.291 119.070 -0.005 0.000 2.986 43 H HA 0.313 4.862 4.556 -0.012 0.000 0.267 43 H C 0.593 175.914 175.328 -0.012 0.000 1.072 43 H CA 0.220 56.264 56.048 -0.006 0.000 1.202 43 H CB 0.456 30.217 29.762 -0.002 0.000 1.535 43 H HN 0.684 nan 8.280 nan 0.000 0.522 44 E N 1.066 121.300 120.200 0.055 0.000 2.250 44 E HA 0.607 4.950 4.350 -0.012 0.000 0.265 44 E C -0.261 176.341 176.600 0.005 0.000 1.033 44 E CA -1.062 55.358 56.400 0.033 0.000 0.888 44 E CB 1.849 31.563 29.700 0.022 0.000 1.151 44 E HN 0.012 nan 8.360 nan 0.000 0.412 45 A N 2.068 124.888 122.820 -0.000 0.000 2.498 45 A HA 0.197 4.510 4.320 -0.012 0.000 0.239 45 A C -0.169 177.404 177.584 -0.019 0.000 1.068 45 A CA -0.450 51.579 52.037 -0.012 0.000 0.766 45 A CB 0.023 19.014 19.000 -0.016 0.000 1.003 45 A HN 0.410 nan 8.150 nan 0.000 0.497 46 L N 2.328 123.538 121.223 -0.023 0.000 2.319 46 L HA 0.242 4.575 4.340 -0.012 0.000 0.280 46 L C 0.943 177.795 176.870 -0.029 0.000 1.099 46 L CA 0.273 55.098 54.840 -0.025 0.000 0.828 46 L CB 0.691 42.735 42.059 -0.025 0.000 1.150 46 L HN 0.919 nan 8.230 nan 0.000 0.442 47 E N 4.510 124.691 120.200 -0.033 0.000 2.283 47 E HA 0.236 4.579 4.350 -0.012 0.000 0.278 47 E C -0.635 175.941 176.600 -0.039 0.000 1.027 47 E CA -0.613 55.762 56.400 -0.042 0.000 0.843 47 E CB 1.214 30.884 29.700 -0.050 0.000 1.062 47 E HN 0.589 nan 8.360 nan 0.000 0.401 48 M N 4.674 124.249 119.600 -0.042 0.000 2.120 48 M HA 0.245 4.718 4.480 -0.012 0.000 0.354 48 M C -0.768 175.502 176.300 -0.050 0.000 1.287 48 M CA -0.395 54.888 55.300 -0.029 0.000 1.103 48 M CB 0.503 33.098 32.600 -0.009 0.000 1.623 48 M HN 0.452 nan 8.290 nan 0.000 0.471 49 R N 3.175 123.651 120.500 -0.040 0.000 2.664 49 R HA 0.249 4.582 4.340 -0.012 0.000 0.286 49 R C -0.014 176.247 176.300 -0.065 0.000 0.967 49 R CA -0.658 55.400 56.100 -0.071 0.000 0.933 49 R CB 1.251 31.517 30.300 -0.056 0.000 1.146 49 R HN 0.711 nan 8.270 nan 0.000 0.468 50 D N 0.917 121.223 120.400 -0.156 0.000 2.144 50 D HA -0.044 4.589 4.640 -0.012 0.000 0.200 50 D C 1.157 177.422 176.300 -0.057 0.000 0.978 50 D CA 1.758 55.597 54.000 -0.268 0.000 0.833 50 D CB 0.090 40.626 40.800 -0.440 0.000 0.961 50 D HN 0.920 nan 8.370 nan 0.000 0.470 51 G N 1.103 109.895 108.800 -0.015 0.000 2.155 51 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.257 51 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.257 51 G C -0.025 174.900 174.900 0.041 0.000 0.983 51 G CA 0.394 45.509 45.100 0.026 0.000 0.676 51 G HN 0.386 nan 8.290 nan 0.000 0.528 52 D N 0.588 121.014 120.400 0.043 0.000 2.393 52 D HA 0.361 4.994 4.640 -0.012 0.000 0.232 52 D C 1.641 177.973 176.300 0.054 0.000 1.192 52 D CA -0.458 53.574 54.000 0.053 0.000 0.882 52 D CB 0.304 41.139 40.800 0.058 0.000 1.038 52 D HN 0.393 nan 8.370 nan 0.000 0.499 53 K N 1.237 121.662 120.400 0.040 0.000 2.362 53 K HA -0.097 4.216 4.320 -0.012 0.000 0.202 53 K C 1.560 178.173 176.600 0.021 0.000 1.045 53 K CA 0.729 57.037 56.287 0.034 0.000 0.936 53 K CB 0.129 32.645 32.500 0.026 0.000 0.747 53 K HN 0.171 nan 8.250 nan 0.000 0.467 54 S N 0.244 115.950 115.700 0.009 0.000 2.527 54 S HA 0.038 4.501 4.470 -0.012 0.000 0.222 54 S C 0.107 174.668 174.600 -0.065 0.000 0.985 54 S CA 0.613 58.800 58.200 -0.022 0.000 0.921 54 S CB 0.156 63.342 63.200 -0.023 0.000 0.772 54 S HN 0.222 nan 8.310 nan 0.000 0.529 55 K N 0.056 120.434 120.400 -0.036 0.000 2.443 55 K HA 0.188 4.501 4.320 -0.012 0.000 0.252 55 K C -0.978 175.695 176.600 0.122 0.000 0.933 55 K CA -0.717 55.489 56.287 -0.135 0.000 0.792 55 K CB 1.276 33.651 32.500 -0.208 0.000 1.185 55 K HN 0.072 nan 8.250 nan 0.000 0.425 56 W N 4.393 125.700 121.300 0.011 0.000 5.950 56 W HA -0.281 4.372 4.660 -0.012 0.000 0.383 56 W C -0.126 176.397 176.519 0.008 0.000 1.418 56 W CA 0.602 57.959 57.345 0.020 0.000 0.994 56 W CB -1.721 27.735 29.460 -0.006 0.000 2.552 56 W HN 0.851 nan 8.180 nan 0.000 1.551 57 M N -1.875 117.828 119.600 0.172 0.000 2.762 57 M HA -0.277 4.196 4.480 -0.012 0.000 0.190 57 M C 1.368 177.731 176.300 0.105 0.000 0.586 57 M CA 2.273 57.642 55.300 0.115 0.000 0.620 57 M CB -2.554 30.112 32.600 0.110 0.000 2.269 57 M HN 0.979 nan 8.290 nan 0.000 0.563 58 G N -0.471 108.403 108.800 0.125 0.000 2.175 58 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.244 58 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.244 58 G C 0.613 175.551 174.900 0.063 0.000 0.982 58 G CA 0.456 45.606 45.100 0.083 0.000 0.641 58 G HN 0.506 nan 8.290 nan 0.000 0.527 59 K N 1.060 121.515 120.400 0.092 0.000 2.410 59 K HA 0.307 4.620 4.320 -0.012 0.000 0.200 59 K C 1.465 177.977 176.600 -0.147 0.000 1.023 59 K CA 0.270 56.551 56.287 -0.011 0.000 1.149 59 K CB 0.849 33.343 32.500 -0.010 0.000 0.859 59 K HN 0.464 nan 8.250 nan 0.000 0.514 60 G N 1.203 109.954 108.800 -0.082 0.000 2.664 60 G HA2 0.168 4.121 3.960 -0.012 0.000 0.242 60 G HA3 0.168 4.121 3.960 -0.012 0.000 0.242 60 G C 0.639 175.304 174.900 -0.392 0.000 1.225 60 G CA -0.303 44.564 45.100 -0.389 0.000 0.849 60 G HN 0.100 nan 8.290 nan 0.000 0.581 61 V N -0.479 119.134 119.914 -0.502 0.000 2.991 61 V HA 0.312 4.425 4.120 -0.012 0.000 0.355 61 V C 1.560 177.492 176.094 -0.269 0.000 1.384 61 V CA -0.184 61.911 62.300 -0.340 0.000 1.171 61 V CB -0.493 31.134 31.823 -0.327 0.000 1.190 61 V HN 0.601 nan 8.190 nan 0.000 0.540 62 L N -0.385 120.681 121.223 -0.261 0.000 2.083 62 L HA -0.071 4.262 4.340 -0.012 0.000 0.209 62 L C 2.681 179.575 176.870 0.039 0.000 1.083 62 L CA 2.354 57.133 54.840 -0.101 0.000 0.752 62 L CB -0.796 41.264 42.059 0.002 0.000 0.899 62 L HN 0.512 nan 8.230 nan 0.000 0.433 63 H N -0.438 118.604 119.070 -0.047 0.000 2.326 63 H HA -0.086 4.463 4.556 -0.011 0.000 0.301 63 H C 2.406 177.699 175.328 -0.060 0.000 1.081 63 H CA 0.684 56.709 56.048 -0.039 0.000 1.334 63 H CB 0.042 29.788 29.762 -0.028 0.000 1.385 63 H HN 0.379 nan 8.280 nan 0.000 0.504 64 A N 0.872 123.718 122.820 0.043 0.000 1.908 64 A HA -0.156 4.157 4.320 -0.012 0.000 0.218 64 A C 2.607 180.158 177.584 -0.056 0.000 1.181 64 A CA 1.630 53.652 52.037 -0.026 0.000 0.627 64 A CB -0.854 18.102 19.000 -0.073 0.000 0.818 64 A HN 0.211 nan 8.150 nan 0.000 0.445 65 V N 0.397 120.262 119.914 -0.081 0.000 2.358 65 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 65 V C 2.561 178.604 176.094 -0.084 0.000 1.047 65 V CA 2.320 64.549 62.300 -0.118 0.000 1.035 65 V CB -0.621 31.111 31.823 -0.152 0.000 0.658 65 V HN 0.741 nan 8.190 nan 0.000 0.452 66 K N 0.231 120.617 120.400 -0.025 0.000 2.097 66 K HA -0.221 4.092 4.320 -0.012 0.000 0.206 66 K C 1.971 178.563 176.600 -0.013 0.000 1.049 66 K CA 1.725 58.009 56.287 -0.005 0.000 0.933 66 K CB -0.207 32.314 32.500 0.035 0.000 0.717 66 K HN 0.432 nan 8.250 nan 0.000 0.442 67 N N 0.812 119.503 118.700 -0.014 0.000 2.104 67 N HA -0.152 4.581 4.740 -0.012 0.000 0.190 67 N C 1.897 177.396 175.510 -0.019 0.000 1.024 67 N CA 1.403 54.444 53.050 -0.015 0.000 0.853 67 N CB -0.440 38.037 38.487 -0.017 0.000 1.008 67 N HN 0.033 nan 8.380 nan 0.000 0.424 68 V N 2.084 121.971 119.914 -0.045 0.000 2.261 68 V HA -0.181 3.932 4.120 -0.012 0.000 0.246 68 V C 1.949 178.023 176.094 -0.033 0.000 1.047 68 V CA 1.435 63.703 62.300 -0.053 0.000 1.015 68 V CB -0.506 31.252 31.823 -0.108 0.000 0.642 68 V HN 0.294 nan 8.190 nan 0.000 0.446 69 N N 0.403 119.071 118.700 -0.053 0.000 2.120 69 N HA -0.136 4.597 4.740 -0.012 0.000 0.188 69 N C 1.435 176.964 175.510 0.033 0.000 1.024 69 N CA 1.714 54.757 53.050 -0.012 0.000 0.852 69 N CB -0.297 38.170 38.487 -0.033 0.000 1.003 69 N HN 0.497 nan 8.380 nan 0.000 0.424 70 D N -0.855 119.559 120.400 0.023 0.000 2.355 70 D HA 0.097 4.730 4.640 -0.012 0.000 0.206 70 D C 1.803 178.126 176.300 0.038 0.000 1.010 70 D CA 0.212 54.232 54.000 0.033 0.000 0.875 70 D CB 0.508 41.321 40.800 0.023 0.000 0.966 70 D HN 0.026 nan 8.370 nan 0.000 0.512 71 V N 0.250 120.185 119.914 0.036 0.000 2.721 71 V HA 0.085 4.198 4.120 -0.012 0.000 0.236 71 V C 2.279 178.423 176.094 0.083 0.000 1.116 71 V CA 0.219 62.545 62.300 0.044 0.000 1.148 71 V CB -0.003 31.831 31.823 0.019 0.000 0.886 71 V HN 0.006 nan 8.190 nan 0.000 0.490 72 I N 1.113 121.733 120.570 0.084 0.000 2.202 72 I HA -0.167 3.996 4.170 -0.012 0.000 0.242 72 I C 2.762 179.009 176.117 0.216 0.000 1.091 72 I CA 1.522 62.917 61.300 0.159 0.000 1.368 72 I CB -0.655 37.410 38.000 0.108 0.000 1.058 72 I HN 0.287 nan 8.210 nan 0.000 0.410 73 A N 1.862 124.759 122.820 0.129 0.000 1.869 73 A HA -0.181 4.132 4.320 -0.012 0.000 0.218 73 A C 0.236 177.926 177.584 0.177 0.000 1.203 73 A CA 2.376 54.496 52.037 0.138 0.000 0.638 73 A CB -2.243 16.812 19.000 0.093 0.000 0.831 73 A HN 0.301 nan 8.150 nan 0.000 0.450 74 P HA -0.183 nan 4.420 nan 0.000 0.215 74 P C 1.651 179.040 177.300 0.147 0.000 1.157 74 P CA 2.292 65.466 63.100 0.122 0.000 0.874 74 P CB -0.306 31.449 31.700 0.092 0.000 0.790 75 A N -0.973 121.968 122.820 0.202 0.000 1.877 75 A HA -0.175 4.138 4.320 -0.012 0.000 0.216 75 A C 2.229 179.976 177.584 0.272 0.000 1.186 75 A CA 1.402 53.605 52.037 0.277 0.000 0.620 75 A CB -1.825 17.393 19.000 0.365 0.000 0.822 75 A HN 0.122 nan 8.150 nan 0.000 0.443 76 F N 0.548 120.576 119.950 0.130 0.000 2.102 76 F HA -0.162 4.358 4.527 -0.011 0.000 0.298 76 F C 2.349 178.049 175.800 -0.167 0.000 1.105 76 F CA 1.994 59.901 58.000 -0.156 0.000 1.239 76 F CB -0.209 38.774 39.000 -0.028 0.000 0.991 76 F HN 0.036 nan 8.300 nan 0.000 0.474 77 V N 0.754 120.779 119.914 0.185 0.000 2.332 77 V HA -0.349 3.764 4.120 -0.012 0.000 0.248 77 V C 2.353 178.433 176.094 -0.022 0.000 1.055 77 V CA 2.359 64.717 62.300 0.097 0.000 1.038 77 V CB -0.831 31.065 31.823 0.121 0.000 0.651 77 V HN 0.372 nan 8.190 nan 0.000 0.450 78 K N 0.772 121.163 120.400 -0.016 0.000 2.217 78 K HA -0.050 4.263 4.320 -0.012 0.000 0.202 78 K C 2.030 178.571 176.600 -0.099 0.000 1.051 78 K CA 1.368 57.637 56.287 -0.030 0.000 0.952 78 K CB -0.314 32.195 32.500 0.016 0.000 0.736 78 K HN 0.378 nan 8.250 nan 0.000 0.453 79 A N 1.514 124.208 122.820 -0.211 0.000 2.015 79 A HA -0.147 4.166 4.320 -0.012 0.000 0.219 79 A C 0.852 178.245 177.584 -0.319 0.000 1.163 79 A CA 1.148 52.992 52.037 -0.321 0.000 0.646 79 A CB -0.616 17.981 19.000 -0.672 0.000 0.806 79 A HN 0.687 nan 8.150 nan 0.000 0.448 80 N N -1.102 117.410 118.700 -0.314 0.000 2.738 80 N HA -0.149 4.584 4.740 -0.012 0.000 0.249 80 N C -0.550 174.803 175.510 -0.262 0.000 1.047 80 N CA 0.725 53.640 53.050 -0.226 0.000 0.707 80 N CB -1.803 36.609 38.487 -0.125 0.000 0.937 80 N HN 0.520 nan 8.380 nan 0.000 0.545 81 I N 0.112 120.427 120.570 -0.426 0.000 2.720 81 I HA 0.055 4.218 4.170 -0.012 0.000 0.287 81 I C 0.955 176.962 176.117 -0.184 0.000 1.090 81 I CA -0.470 60.622 61.300 -0.346 0.000 1.384 81 I CB 0.474 38.128 38.000 -0.576 0.000 1.420 81 I HN 0.158 nan 8.210 nan 0.000 0.575 82 D N 4.091 124.426 120.400 -0.108 0.000 2.325 82 D HA 0.089 4.722 4.640 -0.012 0.000 0.251 82 D C 0.996 177.286 176.300 -0.016 0.000 1.196 82 D CA -0.430 53.539 54.000 -0.051 0.000 0.866 82 D CB 1.376 42.155 40.800 -0.036 0.000 1.101 82 D HN 0.346 nan 8.370 nan 0.000 0.476 83 V N 2.671 122.587 119.914 0.004 0.000 2.720 83 V HA -0.199 3.914 4.120 -0.012 0.000 0.256 83 V C 1.865 177.980 176.094 0.034 0.000 1.082 83 V CA 1.189 63.510 62.300 0.034 0.000 1.101 83 V CB -0.751 31.078 31.823 0.010 0.000 0.693 83 V HN 0.449 nan 8.190 nan 0.000 0.479 84 K N 0.534 120.940 120.400 0.011 0.000 2.283 84 K HA -0.089 4.224 4.320 -0.012 0.000 0.202 84 K C 0.924 177.597 176.600 0.122 0.000 1.048 84 K CA 1.177 57.502 56.287 0.063 0.000 0.948 84 K CB -0.219 32.297 32.500 0.028 0.000 0.742 84 K HN 0.485 nan 8.250 nan 0.000 0.458 85 D N 1.246 121.687 120.400 0.068 0.000 2.563 85 D HA -0.015 4.618 4.640 -0.012 0.000 0.222 85 D C 0.929 177.274 176.300 0.074 0.000 1.145 85 D CA 0.038 54.073 54.000 0.059 0.000 1.001 85 D CB 0.813 41.629 40.800 0.026 0.000 1.049 85 D HN -0.061 nan 8.370 nan 0.000 0.515 86 Q N 2.731 122.588 119.800 0.095 0.000 2.112 86 Q HA -0.208 4.125 4.340 -0.012 0.000 0.206 86 Q C 1.715 177.762 176.000 0.078 0.000 0.987 86 Q CA 1.638 57.499 55.803 0.097 0.000 0.858 86 Q CB 0.099 28.889 28.738 0.087 0.000 0.905 86 Q HN 0.348 nan 8.270 nan 0.000 0.420 87 K N -1.017 119.417 120.400 0.056 0.000 2.026 87 K HA -0.137 4.176 4.320 -0.012 0.000 0.208 87 K C 1.903 178.541 176.600 0.064 0.000 1.048 87 K CA 1.193 57.509 56.287 0.050 0.000 0.929 87 K CB -0.277 32.242 32.500 0.032 0.000 0.713 87 K HN 0.298 nan 8.250 nan 0.000 0.439 88 A N 0.668 123.522 122.820 0.057 0.000 1.902 88 A HA -0.125 4.188 4.320 -0.012 0.000 0.217 88 A C 2.249 179.896 177.584 0.105 0.000 1.181 88 A CA 1.589 53.661 52.037 0.059 0.000 0.623 88 A CB -0.605 18.403 19.000 0.013 0.000 0.818 88 A HN 0.157 nan 8.150 nan 0.000 0.443 89 V N 0.638 120.623 119.914 0.118 0.000 2.261 89 V HA -0.248 3.865 4.120 -0.012 0.000 0.246 89 V C 2.198 178.455 176.094 0.272 0.000 1.047 89 V CA 2.342 64.774 62.300 0.219 0.000 1.015 89 V CB -0.791 31.171 31.823 0.231 0.000 0.642 89 V HN 0.509 nan 8.190 nan 0.000 0.446 90 D N -0.192 120.311 120.400 0.172 0.000 2.117 90 D HA -0.143 4.490 4.640 -0.012 0.000 0.198 90 D C 1.928 178.303 176.300 0.125 0.000 0.982 90 D CA 1.258 55.338 54.000 0.134 0.000 0.828 90 D CB -0.377 40.470 40.800 0.079 0.000 0.967 90 D HN 0.396 nan 8.370 nan 0.000 0.464 91 D N 0.034 120.505 120.400 0.118 0.000 2.104 91 D HA -0.156 4.477 4.640 -0.012 0.000 0.194 91 D C 1.832 178.196 176.300 0.106 0.000 0.994 91 D CA 0.445 54.498 54.000 0.087 0.000 0.830 91 D CB -0.523 40.321 40.800 0.073 0.000 0.959 91 D HN 0.188 nan 8.370 nan 0.000 0.452 92 F N 1.221 121.188 119.950 0.029 0.000 2.095 92 F HA -0.174 4.346 4.527 -0.012 0.000 0.298 92 F C 2.167 178.005 175.800 0.064 0.000 1.104 92 F CA 1.287 59.305 58.000 0.030 0.000 1.232 92 F CB -0.293 38.710 39.000 0.006 0.000 0.987 92 F HN -0.100 nan 8.300 nan 0.000 0.475 93 L N -0.160 121.192 121.223 0.215 0.000 2.046 93 L HA -0.236 4.097 4.340 -0.012 0.000 0.208 93 L C 2.496 179.335 176.870 -0.052 0.000 1.077 93 L CA 1.478 56.370 54.840 0.087 0.000 0.747 93 L CB -0.722 41.443 42.059 0.177 0.000 0.896 93 L HN 0.195 nan 8.230 nan 0.000 0.432 94 I N -0.603 119.952 120.570 -0.024 0.000 2.163 94 I HA -0.308 3.855 4.170 -0.012 0.000 0.243 94 I C 2.568 178.635 176.117 -0.084 0.000 1.085 94 I CA 1.444 62.719 61.300 -0.041 0.000 1.347 94 I CB -0.174 37.817 38.000 -0.016 0.000 1.044 94 I HN 0.186 nan 8.210 nan 0.000 0.408 95 S N 0.478 116.104 115.700 -0.123 0.000 2.383 95 S HA -0.137 4.326 4.470 -0.012 0.000 0.227 95 S C 1.872 176.355 174.600 -0.197 0.000 1.026 95 S CA 0.881 58.992 58.200 -0.149 0.000 0.981 95 S CB -0.376 62.726 63.200 -0.163 0.000 0.818 95 S HN 0.279 nan 8.310 nan 0.000 0.472 96 L N 2.286 123.329 121.223 -0.301 0.000 2.083 96 L HA -0.095 4.238 4.340 -0.012 0.000 0.209 96 L C 1.901 178.684 176.870 -0.145 0.000 1.083 96 L CA 1.942 56.613 54.840 -0.282 0.000 0.752 96 L CB -0.729 41.104 42.059 -0.375 0.000 0.899 96 L HN 0.293 nan 8.230 nan 0.000 0.433 97 D N -1.279 119.054 120.400 -0.111 0.000 2.123 97 D HA -0.030 4.603 4.640 -0.012 0.000 0.200 97 D C 1.740 178.003 176.300 -0.062 0.000 0.976 97 D CA 1.392 55.351 54.000 -0.069 0.000 0.831 97 D CB -0.070 40.699 40.800 -0.052 0.000 0.974 97 D HN 0.432 nan 8.370 nan 0.000 0.469 98 G N -0.135 108.625 108.800 -0.066 0.000 2.189 98 G HA2 -0.301 3.653 3.960 -0.012 0.000 0.267 98 G HA3 -0.301 3.653 3.960 -0.012 0.000 0.267 98 G C 0.543 175.419 174.900 -0.041 0.000 0.975 98 G CA 1.233 46.300 45.100 -0.055 0.000 0.644 98 G HN 0.740 nan 8.290 nan 0.000 0.537 99 T N -3.401 111.131 114.554 -0.037 0.000 2.952 99 T HA 0.810 5.153 4.350 -0.012 0.000 0.286 99 T C 1.375 176.059 174.700 -0.026 0.000 1.024 99 T CA 0.267 62.349 62.100 -0.030 0.000 1.029 99 T CB 1.969 70.820 68.868 -0.028 0.000 1.094 99 T HN 1.212 nan 8.240 nan 0.000 0.515 100 A N 0.908 123.714 122.820 -0.022 0.000 2.016 100 A HA 0.092 4.405 4.320 -0.012 0.000 0.217 100 A C 1.673 179.248 177.584 -0.015 0.000 1.162 100 A CA 0.972 52.999 52.037 -0.017 0.000 0.662 100 A CB -0.980 18.012 19.000 -0.013 0.000 0.812 100 A HN 0.996 nan 8.150 nan 0.000 0.450 101 N N -1.856 116.833 118.700 -0.018 0.000 2.275 101 N HA 0.191 4.924 4.740 -0.012 0.000 0.236 101 N C -0.268 175.229 175.510 -0.021 0.000 1.154 101 N CA -0.182 52.858 53.050 -0.017 0.000 0.866 101 N CB 0.055 38.530 38.487 -0.021 0.000 1.093 101 N HN 0.181 nan 8.380 nan 0.000 0.515 102 K N 0.250 120.635 120.400 -0.023 0.000 3.071 102 K HA -0.183 4.130 4.320 -0.012 0.000 0.265 102 K C 0.556 177.141 176.600 -0.026 0.000 1.060 102 K CA 0.776 57.047 56.287 -0.026 0.000 0.767 102 K CB -1.793 30.692 32.500 -0.025 0.000 1.241 102 K HN 0.611 nan 8.250 nan 0.000 0.486 103 S N -0.586 115.098 115.700 -0.025 0.000 2.562 103 S HA -0.057 4.406 4.470 -0.012 0.000 0.221 103 S C 1.589 176.176 174.600 -0.022 0.000 0.975 103 S CA 0.688 58.874 58.200 -0.023 0.000 0.918 103 S CB 0.357 63.543 63.200 -0.023 0.000 0.772 103 S HN 0.474 nan 8.310 nan 0.000 0.531 104 K N 1.138 121.523 120.400 -0.026 0.000 2.099 104 K HA 0.248 4.561 4.320 -0.012 0.000 0.203 104 K C 1.778 178.363 176.600 -0.026 0.000 1.047 104 K CA 0.661 56.932 56.287 -0.027 0.000 0.963 104 K CB -0.105 32.376 32.500 -0.032 0.000 0.759 104 K HN 0.378 nan 8.250 nan 0.000 0.451 105 L N -0.051 121.155 121.223 -0.027 0.000 2.354 105 L HA 0.239 4.573 4.340 -0.012 0.000 0.212 105 L C 0.494 177.350 176.870 -0.025 0.000 1.091 105 L CA 0.351 55.176 54.840 -0.025 0.000 0.828 105 L CB 0.212 42.255 42.059 -0.027 0.000 0.973 105 L HN 0.479 nan 8.230 nan 0.000 0.461 106 G N -0.459 108.325 108.800 -0.027 0.000 3.067 106 G HA2 -0.040 3.913 3.960 -0.012 0.000 0.686 106 G HA3 -0.040 3.913 3.960 -0.012 0.000 0.686 106 G C 0.495 175.372 174.900 -0.038 0.000 1.119 106 G CA -0.324 44.757 45.100 -0.031 0.000 0.790 106 G HN 0.145 nan 8.290 nan 0.000 0.605 107 A N 2.205 125.003 122.820 -0.038 0.000 1.972 107 A HA -0.075 4.238 4.320 -0.012 0.000 0.219 107 A C 2.361 179.914 177.584 -0.053 0.000 1.169 107 A CA 2.305 54.317 52.037 -0.041 0.000 0.635 107 A CB -0.430 18.549 19.000 -0.036 0.000 0.810 107 A HN 1.624 nan 8.150 nan 0.000 0.446 108 N N 1.128 119.791 118.700 -0.061 0.000 2.166 108 N HA -0.057 4.676 4.740 -0.012 0.000 0.186 108 N C 1.608 177.068 175.510 -0.083 0.000 1.019 108 N CA 1.900 54.904 53.050 -0.077 0.000 0.856 108 N CB -0.901 37.533 38.487 -0.089 0.000 0.993 108 N HN 0.371 nan 8.380 nan 0.000 0.426 109 A N 1.091 123.868 122.820 -0.072 0.000 1.897 109 A HA 0.124 4.437 4.320 -0.012 0.000 0.215 109 A C 2.430 179.973 177.584 -0.068 0.000 1.181 109 A CA 0.751 52.743 52.037 -0.074 0.000 0.620 109 A CB -0.639 18.326 19.000 -0.058 0.000 0.821 109 A HN 0.256 nan 8.150 nan 0.000 0.443 110 I N -0.886 119.652 120.570 -0.052 0.000 2.163 110 I HA -0.217 3.947 4.170 -0.012 0.000 0.240 110 I C 2.396 178.478 176.117 -0.058 0.000 1.081 110 I CA 1.082 62.358 61.300 -0.041 0.000 1.353 110 I CB -0.272 37.713 38.000 -0.025 0.000 1.054 110 I HN 0.337 nan 8.210 nan 0.000 0.407 111 L N 1.243 122.423 121.223 -0.071 0.000 2.042 111 L HA -0.149 4.184 4.340 -0.012 0.000 0.210 111 L C 2.357 179.151 176.870 -0.126 0.000 1.076 111 L CA 2.212 56.994 54.840 -0.096 0.000 0.749 111 L CB -1.266 40.733 42.059 -0.100 0.000 0.893 111 L HN 0.241 nan 8.230 nan 0.000 0.432 112 G N -1.321 107.410 108.800 -0.116 0.000 2.446 112 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.217 112 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.217 112 G C 1.501 176.326 174.900 -0.125 0.000 1.168 112 G CA 1.247 46.274 45.100 -0.121 0.000 0.771 112 G HN 0.357 nan 8.290 nan 0.000 0.551 113 V N 0.589 120.424 119.914 -0.132 0.000 2.379 113 V HA -0.142 3.971 4.120 -0.012 0.000 0.245 113 V C 2.946 178.958 176.094 -0.137 0.000 1.044 113 V CA 2.019 64.213 62.300 -0.177 0.000 1.036 113 V CB -0.459 31.227 31.823 -0.227 0.000 0.664 113 V HN 0.468 nan 8.190 nan 0.000 0.453 114 S N 0.070 115.716 115.700 -0.091 0.000 2.353 114 S HA -0.177 4.286 4.470 -0.012 0.000 0.222 114 S C 1.950 176.505 174.600 -0.075 0.000 1.035 114 S CA 1.899 60.069 58.200 -0.050 0.000 1.025 114 S CB -0.339 62.833 63.200 -0.048 0.000 0.902 114 S HN 0.515 nan 8.310 nan 0.000 0.440 115 L N 0.981 122.102 121.223 -0.170 0.000 2.017 115 L HA -0.054 4.279 4.340 -0.012 0.000 0.208 115 L C 3.010 179.835 176.870 -0.076 0.000 1.073 115 L CA 1.287 55.967 54.840 -0.267 0.000 0.745 115 L CB -0.933 40.802 42.059 -0.541 0.000 0.894 115 L HN 0.415 nan 8.230 nan 0.000 0.432 116 A N 0.311 123.098 122.820 -0.056 0.000 1.940 116 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 116 A C 2.562 180.153 177.584 0.012 0.000 1.176 116 A CA 1.825 53.873 52.037 0.018 0.000 0.631 116 A CB -0.674 18.333 19.000 0.011 0.000 0.814 116 A HN 0.419 nan 8.150 nan 0.000 0.446 117 A N 0.407 123.216 122.820 -0.020 0.000 1.908 117 A HA -0.134 4.180 4.320 -0.012 0.000 0.218 117 A C 2.540 180.123 177.584 -0.001 0.000 1.181 117 A CA 2.504 54.538 52.037 -0.004 0.000 0.627 117 A CB -1.084 17.944 19.000 0.047 0.000 0.818 117 A HN 1.089 nan 8.150 nan 0.000 0.445 118 S N -0.046 115.702 115.700 0.080 0.000 2.383 118 S HA -0.226 4.237 4.470 -0.012 0.000 0.229 118 S C 2.027 176.662 174.600 0.057 0.000 1.030 118 S CA 1.347 59.658 58.200 0.184 0.000 1.002 118 S CB -0.516 62.888 63.200 0.341 0.000 0.829 118 S HN 0.621 nan 8.310 nan 0.000 0.467 119 R N 1.398 121.916 120.500 0.031 0.000 2.081 119 R HA 0.069 4.402 4.340 -0.012 0.000 0.235 119 R C 2.817 178.798 176.300 -0.531 0.000 1.131 119 R CA 1.324 57.380 56.100 -0.073 0.000 0.960 119 R CB -0.834 29.547 30.300 0.135 0.000 0.856 119 R HN 0.594 nan 8.270 nan 0.000 0.436 120 A N 1.196 123.569 122.820 -0.746 0.000 1.933 120 A HA -0.091 4.222 4.320 -0.012 0.000 0.218 120 A C 2.352 179.528 177.584 -0.679 0.000 1.175 120 A CA 1.621 52.923 52.037 -1.224 0.000 0.628 120 A CB -0.534 18.086 19.000 -0.633 0.000 0.814 120 A HN 0.401 nan 8.150 nan 0.000 0.444 121 A N -0.058 122.484 122.820 -0.463 0.000 1.898 121 A HA 0.178 4.491 4.320 -0.012 0.000 0.216 121 A C 2.513 179.724 177.584 -0.622 0.000 1.181 121 A CA 2.006 53.751 52.037 -0.487 0.000 0.620 121 A CB -1.047 17.653 19.000 -0.500 0.000 0.819 121 A HN 1.056 nan 8.150 nan 0.000 0.442 122 A N -0.072 122.371 122.820 -0.628 0.000 1.908 122 A HA 0.102 4.415 4.320 -0.012 0.000 0.218 122 A C 2.492 179.919 177.584 -0.263 0.000 1.181 122 A CA 2.252 54.043 52.037 -0.411 0.000 0.627 122 A CB -0.997 17.878 19.000 -0.208 0.000 0.818 122 A HN 1.078 nan 8.150 nan 0.000 0.445 123 A N -0.560 122.089 122.820 -0.285 0.000 1.930 123 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 123 A C 2.045 179.556 177.584 -0.122 0.000 1.175 123 A CA 1.718 53.667 52.037 -0.146 0.000 0.627 123 A CB -0.496 18.442 19.000 -0.103 0.000 0.815 123 A HN 0.684 nan 8.150 nan 0.000 0.443 124 E N 0.113 120.197 120.200 -0.192 0.000 2.077 124 E HA -0.197 4.146 4.350 -0.012 0.000 0.193 124 E C 1.647 178.188 176.600 -0.097 0.000 0.989 124 E CA 1.353 57.680 56.400 -0.122 0.000 0.800 124 E CB -0.092 29.529 29.700 -0.132 0.000 0.746 124 E HN 0.609 nan 8.360 nan 0.000 0.452 125 K N 0.393 120.713 120.400 -0.134 0.000 2.432 125 K HA -0.009 4.304 4.320 -0.012 0.000 0.196 125 K C 0.454 177.015 176.600 -0.066 0.000 1.038 125 K CA 0.494 56.727 56.287 -0.090 0.000 0.986 125 K CB -0.126 32.318 32.500 -0.093 0.000 0.782 125 K HN 0.205 nan 8.250 nan 0.000 0.485 126 N N 0.564 119.219 118.700 -0.073 0.000 2.758 126 N HA -0.161 4.572 4.740 -0.012 0.000 0.248 126 N C -1.079 174.396 175.510 -0.058 0.000 1.076 126 N CA 0.386 53.406 53.050 -0.049 0.000 0.696 126 N CB -0.848 37.623 38.487 -0.027 0.000 0.979 126 N HN 0.093 nan 8.380 nan 0.000 0.550 127 V N -2.702 117.160 119.914 -0.087 0.000 3.040 127 V HA 0.816 4.929 4.120 -0.012 0.000 0.312 127 V C -2.496 173.496 176.094 -0.170 0.000 1.115 127 V CA -1.711 60.521 62.300 -0.113 0.000 0.998 127 V CB 1.760 33.529 31.823 -0.090 0.000 1.042 127 V HN -0.097 nan 8.190 nan 0.000 0.433 128 P HA 0.221 nan 4.420 nan 0.000 0.272 128 P C 0.751 177.819 177.300 -0.387 0.000 1.223 128 P CA -0.278 62.591 63.100 -0.385 0.000 0.784 128 P CB 0.777 32.030 31.700 -0.744 0.000 0.923 129 L N 3.729 124.826 121.223 -0.210 0.000 1.997 129 L HA -0.258 4.075 4.340 -0.012 0.000 0.216 129 L C 2.326 179.138 176.870 -0.098 0.000 1.074 129 L CA 2.048 56.833 54.840 -0.092 0.000 0.763 129 L CB -1.832 40.206 42.059 -0.036 0.000 0.890 129 L HN 0.501 nan 8.230 nan 0.000 0.434 130 Y N -1.645 118.621 120.300 -0.056 0.000 2.298 130 Y HA -0.183 4.361 4.550 -0.011 0.000 0.287 130 Y C 2.352 178.282 175.900 0.051 0.000 1.164 130 Y CA 1.498 59.569 58.100 -0.048 0.000 1.229 130 Y CB -1.015 37.387 38.460 -0.095 0.000 0.977 130 Y HN 0.074 nan 8.280 nan 0.000 0.538 131 K N 0.413 120.641 120.400 -0.287 0.000 2.062 131 K HA -0.188 4.125 4.320 -0.012 0.000 0.205 131 K C 2.062 178.699 176.600 0.062 0.000 1.051 131 K CA 1.715 57.988 56.287 -0.024 0.000 0.941 131 K CB -0.798 31.593 32.500 -0.182 0.000 0.719 131 K HN 0.591 nan 8.250 nan 0.000 0.440 132 H N 0.940 119.965 119.070 -0.076 0.000 2.387 132 H HA -0.007 4.542 4.556 -0.012 0.000 0.299 132 H C 1.921 177.257 175.328 0.014 0.000 1.099 132 H CA 1.812 57.840 56.048 -0.032 0.000 1.315 132 H CB -0.174 29.556 29.762 -0.053 0.000 1.380 132 H HN 0.070 nan 8.280 nan 0.000 0.513 133 L N -0.561 120.614 121.223 -0.079 0.000 2.141 133 L HA -0.080 4.253 4.340 -0.012 0.000 0.209 133 L C 2.762 179.612 176.870 -0.033 0.000 1.094 133 L CA 0.866 55.656 54.840 -0.083 0.000 0.763 133 L CB -0.661 41.393 42.059 -0.008 0.000 0.908 133 L HN 0.426 nan 8.230 nan 0.000 0.437 134 A N -0.062 122.784 122.820 0.043 0.000 1.898 134 A HA -0.203 4.110 4.320 -0.012 0.000 0.216 134 A C 1.897 179.476 177.584 -0.008 0.000 1.181 134 A CA 1.747 53.819 52.037 0.058 0.000 0.620 134 A CB -0.401 18.685 19.000 0.143 0.000 0.819 134 A HN 0.310 nan 8.150 nan 0.000 0.442 135 D N 0.221 120.603 120.400 -0.030 0.000 2.097 135 D HA -0.119 4.514 4.640 -0.012 0.000 0.195 135 D C 1.952 178.202 176.300 -0.083 0.000 0.989 135 D CA 1.080 55.053 54.000 -0.045 0.000 0.827 135 D CB -0.385 40.400 40.800 -0.024 0.000 0.966 135 D HN 0.440 nan 8.370 nan 0.000 0.456 136 L N 0.757 121.877 121.223 -0.172 0.000 2.083 136 L HA -0.140 4.193 4.340 -0.012 0.000 0.209 136 L C 2.161 178.996 176.870 -0.057 0.000 1.083 136 L CA 1.416 56.166 54.840 -0.149 0.000 0.752 136 L CB -0.393 41.532 42.059 -0.224 0.000 0.899 136 L HN 0.065 nan 8.230 nan 0.000 0.433 137 S N -1.644 114.038 115.700 -0.030 0.000 2.577 137 S HA 0.066 4.529 4.470 -0.012 0.000 0.219 137 S C 0.748 175.358 174.600 0.018 0.000 0.962 137 S CA -0.421 57.788 58.200 0.016 0.000 0.921 137 S CB -0.053 63.180 63.200 0.055 0.000 0.789 137 S HN 0.329 nan 8.310 nan 0.000 0.497 138 K N 0.793 121.188 120.400 -0.007 0.000 3.069 138 K HA -0.130 4.183 4.320 -0.012 0.000 0.267 138 K C -0.376 176.210 176.600 -0.024 0.000 1.082 138 K CA 0.577 56.855 56.287 -0.015 0.000 0.782 138 K CB -2.398 30.096 32.500 -0.009 0.000 1.230 138 K HN 0.444 nan 8.250 nan 0.000 0.488 139 S N 0.818 116.502 115.700 -0.027 0.000 2.603 139 S HA 0.136 4.599 4.470 -0.012 0.000 0.268 139 S C 0.336 174.868 174.600 -0.113 0.000 1.317 139 S CA -0.720 57.445 58.200 -0.058 0.000 1.012 139 S CB 1.192 64.375 63.200 -0.028 0.000 0.926 139 S HN 0.296 nan 8.310 nan 0.000 0.539 140 K N 1.079 121.391 120.400 -0.145 0.000 2.297 140 K HA 0.142 4.455 4.320 -0.012 0.000 0.286 140 K C 0.433 176.860 176.600 -0.288 0.000 1.053 140 K CA -0.081 56.102 56.287 -0.174 0.000 0.940 140 K CB 0.320 32.735 32.500 -0.142 0.000 1.019 140 K HN 0.695 nan 8.250 nan 0.000 0.475 141 T N -0.167 114.172 114.554 -0.358 0.000 3.243 141 T HA 0.093 4.436 4.350 -0.012 0.000 0.264 141 T C -0.042 174.385 174.700 -0.454 0.000 1.000 141 T CA -0.440 61.233 62.100 -0.712 0.000 0.901 141 T CB -0.079 68.325 68.868 -0.774 0.000 1.083 141 T HN 0.358 nan 8.240 nan 0.000 0.559 142 S N 2.101 117.662 115.700 -0.233 0.000 2.461 142 S HA 0.563 5.026 4.470 -0.012 0.000 0.216 142 S C -3.026 171.541 174.600 -0.055 0.000 1.201 142 S CA -0.837 57.306 58.200 -0.096 0.000 1.171 142 S CB 1.344 64.516 63.200 -0.047 0.000 1.169 142 S HN 0.282 nan 8.310 nan 0.000 0.456 143 P HA 0.506 nan 4.420 nan 0.000 0.310 143 P C -0.870 176.428 177.300 -0.003 0.000 1.309 143 P CA -0.642 62.474 63.100 0.026 0.000 0.769 143 P CB 0.525 32.267 31.700 0.070 0.000 1.327 144 Y N -1.517 118.789 120.300 0.010 0.000 2.326 144 Y HA 0.376 4.919 4.550 -0.011 0.000 0.324 144 Y C 0.584 176.478 175.900 -0.011 0.000 1.291 144 Y CA -0.149 57.951 58.100 -0.001 0.000 1.348 144 Y CB 0.869 39.324 38.460 -0.009 0.000 1.294 144 Y HN -0.096 nan 8.280 nan 0.000 0.525 145 V N 3.634 123.635 119.914 0.145 0.000 2.487 145 V HA 0.325 4.438 4.120 -0.012 0.000 0.298 145 V C -0.529 175.602 176.094 0.062 0.000 1.028 145 V CA -0.988 61.360 62.300 0.080 0.000 0.860 145 V CB 1.475 33.318 31.823 0.033 0.000 0.991 145 V HN 0.502 nan 8.190 nan 0.000 0.427 146 L N 8.120 129.395 121.223 0.086 0.000 2.312 146 L HA 0.523 4.856 4.340 -0.012 0.000 0.281 146 L C -2.115 174.841 176.870 0.145 0.000 1.070 146 L CA -1.408 53.486 54.840 0.089 0.000 0.805 146 L CB 1.777 43.925 42.059 0.149 0.000 1.174 146 L HN 0.439 nan 8.230 nan 0.000 0.434 147 P HA 0.192 nan 4.420 nan 0.000 0.283 147 P C -0.831 176.675 177.300 0.343 0.000 1.271 147 P CA -0.501 62.697 63.100 0.164 0.000 0.841 147 P CB 1.599 33.391 31.700 0.152 0.000 1.122 148 V N 3.624 123.632 119.914 0.157 0.000 2.530 148 V HA 0.214 4.327 4.120 -0.012 0.000 0.282 148 V C -1.827 174.376 176.094 0.182 0.000 1.048 148 V CA -1.329 61.057 62.300 0.143 0.000 0.997 148 V CB 0.703 32.456 31.823 -0.117 0.000 0.987 148 V HN 0.592 nan 8.190 nan 0.000 0.477 149 P HA 0.343 nan 4.420 nan 0.000 0.297 149 P C -1.032 176.225 177.300 -0.072 0.000 1.319 149 P CA -0.532 62.643 63.100 0.125 0.000 0.810 149 P CB 0.710 32.490 31.700 0.134 0.000 0.947 150 F N 3.337 123.245 119.950 -0.070 0.000 2.377 150 F HA 0.282 4.803 4.527 -0.010 0.000 0.360 150 F C 0.678 176.426 175.800 -0.088 0.000 1.147 150 F CA -0.221 57.720 58.000 -0.099 0.000 1.170 150 F CB 0.197 39.131 39.000 -0.111 0.000 1.339 150 F HN 0.040 nan 8.300 nan 0.000 0.552 151 L N 3.591 124.804 121.223 -0.017 0.000 2.281 151 L HA 0.253 4.586 4.340 -0.012 0.000 0.285 151 L C 0.518 177.401 176.870 0.022 0.000 1.074 151 L CA -0.267 54.555 54.840 -0.029 0.000 0.817 151 L CB 0.554 42.559 42.059 -0.090 0.000 1.168 151 L HN 0.507 nan 8.230 nan 0.000 0.434 152 N N 1.494 120.216 118.700 0.037 0.000 2.468 152 N HA 0.158 4.891 4.740 -0.012 0.000 0.265 152 N C 0.725 176.307 175.510 0.121 0.000 1.199 152 N CA -0.311 52.799 53.050 0.100 0.000 0.928 152 N CB 1.031 39.596 38.487 0.131 0.000 1.059 152 N HN 0.553 nan 8.380 nan 0.000 0.467 153 V N 1.623 121.642 119.914 0.175 0.000 3.350 153 V HA 0.373 4.486 4.120 -0.012 0.000 0.246 153 V C -0.197 176.009 176.094 0.188 0.000 1.363 153 V CA 0.027 62.472 62.300 0.241 0.000 1.162 153 V CB 0.452 32.410 31.823 0.224 0.000 0.947 153 V HN 0.451 nan 8.190 nan 0.000 0.454 154 L N 2.063 123.387 121.223 0.168 0.000 2.445 154 L HA 0.705 5.038 4.340 -0.012 0.000 0.262 154 L C -2.027 174.969 176.870 0.210 0.000 0.974 154 L CA -0.096 54.806 54.840 0.103 0.000 0.822 154 L CB 1.898 43.939 42.059 -0.030 0.000 1.339 154 L HN 0.456 nan 8.230 nan 0.000 0.409 155 N N 1.788 120.583 118.700 0.160 0.000 2.240 155 N HA 0.852 5.585 4.740 -0.012 0.000 0.302 155 N C -0.187 175.433 175.510 0.184 0.000 1.106 155 N CA -0.345 52.854 53.050 0.248 0.000 0.778 155 N CB 2.364 41.028 38.487 0.295 0.000 1.431 155 N HN 0.792 nan 8.380 nan 0.000 0.479 156 G N -1.012 107.927 108.800 0.230 0.000 3.247 156 G HA2 0.689 4.642 3.960 -0.012 0.000 0.226 156 G HA3 0.689 4.642 3.960 -0.012 0.000 0.226 156 G C 0.316 175.289 174.900 0.122 0.000 1.220 156 G CA -0.194 45.002 45.100 0.160 0.000 0.875 156 G HN 0.789 nan 8.290 nan 0.000 0.606 157 G N -0.225 108.656 108.800 0.136 0.000 2.634 157 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.309 157 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.309 157 G C 1.587 176.588 174.900 0.168 0.000 1.265 157 G CA 1.222 46.458 45.100 0.226 0.000 0.998 157 G HN 1.446 nan 8.290 nan 0.000 0.551 158 S N -0.133 115.670 115.700 0.171 0.000 2.420 158 S HA -0.135 4.328 4.470 -0.012 0.000 0.237 158 S C 1.700 176.431 174.600 0.219 0.000 1.023 158 S CA 1.998 60.294 58.200 0.160 0.000 0.991 158 S CB -0.409 62.855 63.200 0.108 0.000 0.792 158 S HN 0.608 nan 8.310 nan 0.000 0.488 159 H N -0.324 118.805 119.070 0.099 0.000 2.547 159 H HA 0.443 4.992 4.556 -0.012 0.000 0.266 159 H C 0.511 175.859 175.328 0.034 0.000 0.988 159 H CA -0.003 56.083 56.048 0.063 0.000 1.147 159 H CB 0.225 30.030 29.762 0.072 0.000 1.365 159 H HN 0.313 nan 8.280 nan 0.000 0.589 160 A N -0.319 122.582 122.820 0.135 0.000 2.566 160 A HA 0.529 4.842 4.320 -0.012 0.000 0.292 160 A C 1.059 178.641 177.584 -0.003 0.000 1.112 160 A CA -0.218 51.848 52.037 0.048 0.000 0.707 160 A CB 1.003 20.014 19.000 0.018 0.000 1.302 160 A HN 0.211 nan 8.150 nan 0.000 0.409 161 G N -0.110 108.675 108.800 -0.024 0.000 2.985 161 G HA2 0.413 4.366 3.960 -0.012 0.000 0.209 161 G HA3 0.413 4.366 3.960 -0.012 0.000 0.209 161 G C 0.663 175.529 174.900 -0.057 0.000 1.165 161 G CA 0.867 45.943 45.100 -0.039 0.000 0.776 161 G HN 1.151 nan 8.290 nan 0.000 0.541 162 G N -0.938 107.823 108.800 -0.066 0.000 2.525 162 G HA2 0.456 4.409 3.960 -0.012 0.000 0.287 162 G HA3 0.456 4.409 3.960 -0.012 0.000 0.287 162 G C 1.154 175.999 174.900 -0.091 0.000 1.350 162 G CA 0.269 45.329 45.100 -0.067 0.000 1.039 162 G HN 0.262 nan 8.290 nan 0.000 0.513 163 A N -1.217 121.555 122.820 -0.081 0.000 2.123 163 A HA 0.239 4.552 4.320 -0.012 0.000 0.214 163 A C 1.291 178.813 177.584 -0.103 0.000 1.152 163 A CA 0.040 52.014 52.037 -0.105 0.000 0.728 163 A CB -0.461 18.498 19.000 -0.067 0.000 0.814 163 A HN 0.549 nan 8.150 nan 0.000 0.464 164 L N 0.516 121.700 121.223 -0.064 0.000 2.737 164 L HA 0.082 4.415 4.340 -0.012 0.000 0.279 164 L C 1.363 178.241 176.870 0.012 0.000 1.200 164 L CA 0.612 55.440 54.840 -0.020 0.000 0.952 164 L CB 0.161 42.214 42.059 -0.010 0.000 1.240 164 L HN 0.263 nan 8.230 nan 0.000 0.486 165 A N 6.055 128.880 122.820 0.008 0.000 1.984 165 A HA 0.183 4.496 4.320 -0.012 0.000 0.214 165 A C 0.917 178.565 177.584 0.107 0.000 1.173 165 A CA 0.133 52.216 52.037 0.076 0.000 0.673 165 A CB -0.373 18.444 19.000 -0.305 0.000 0.830 165 A HN 0.648 nan 8.150 nan 0.000 0.453 166 L N 0.322 121.593 121.223 0.079 0.000 2.485 166 L HA 0.024 4.357 4.340 -0.012 0.000 0.275 166 L C 1.564 178.504 176.870 0.116 0.000 1.207 166 L CA -0.023 54.861 54.840 0.073 0.000 0.855 166 L CB 0.362 42.393 42.059 -0.047 0.000 1.114 166 L HN 0.546 nan 8.230 nan 0.000 0.485 167 Q N 2.032 121.839 119.800 0.012 0.000 2.107 167 Q HA 0.043 4.376 4.340 -0.012 0.000 0.195 167 Q C -0.225 175.816 176.000 0.067 0.000 0.964 167 Q CA 0.760 56.566 55.803 0.004 0.000 0.833 167 Q CB 0.527 29.206 28.738 -0.098 0.000 0.910 167 Q HN 0.720 nan 8.270 nan 0.000 0.465 168 E N -0.194 119.974 120.200 -0.052 0.000 2.222 168 E HA 0.375 4.718 4.350 -0.012 0.000 0.267 168 E C -1.570 174.913 176.600 -0.195 0.000 0.884 168 E CA -0.541 55.873 56.400 0.022 0.000 0.764 168 E CB 1.637 31.362 29.700 0.042 0.000 1.169 168 E HN 0.057 nan 8.360 nan 0.000 0.413 169 F N 2.364 122.332 119.950 0.030 0.000 2.460 169 F HA 0.452 4.972 4.527 -0.012 0.000 0.341 169 F C -0.054 175.768 175.800 0.036 0.000 1.130 169 F CA -0.493 57.514 58.000 0.012 0.000 0.962 169 F CB 1.121 40.113 39.000 -0.013 0.000 1.171 169 F HN 0.221 nan 8.300 nan 0.000 0.436 170 M N 4.812 124.501 119.600 0.150 0.000 2.662 170 M HA 0.669 5.142 4.480 -0.012 0.000 0.310 170 M C -0.816 175.524 176.300 0.068 0.000 1.204 170 M CA -0.932 54.440 55.300 0.121 0.000 0.891 170 M CB 3.013 35.712 32.600 0.166 0.000 1.732 170 M HN 0.487 nan 8.290 nan 0.000 0.467 171 I N -0.653 119.912 120.570 -0.009 0.000 2.569 171 I HA 0.967 5.130 4.170 -0.012 0.000 0.296 171 I C -1.022 174.927 176.117 -0.280 0.000 1.028 171 I CA -0.874 60.371 61.300 -0.093 0.000 1.082 171 I CB 2.082 40.053 38.000 -0.047 0.000 1.264 171 I HN 0.692 nan 8.210 nan 0.000 0.429 172 A N 5.742 128.313 122.820 -0.415 0.000 2.410 172 A HA 0.744 5.057 4.320 -0.012 0.000 0.289 172 A C -2.711 174.637 177.584 -0.392 0.000 1.200 172 A CA -1.492 50.125 52.037 -0.699 0.000 0.751 172 A CB 0.767 18.898 19.000 -1.449 0.000 1.161 172 A HN 0.580 nan 8.150 nan 0.000 0.459 173 P HA 0.121 nan 4.420 nan 0.000 0.231 173 P C 1.156 178.461 177.300 0.008 0.000 1.811 173 P CA 0.086 63.101 63.100 -0.143 0.000 1.051 173 P CB -0.069 31.518 31.700 -0.188 0.000 1.951 174 T N -2.014 112.531 114.554 -0.016 0.000 2.867 174 T HA -0.077 4.266 4.350 -0.012 0.000 0.268 174 T C 1.952 176.763 174.700 0.185 0.000 1.057 174 T CA 1.292 63.446 62.100 0.090 0.000 1.136 174 T CB -0.907 67.996 68.868 0.058 0.000 0.874 174 T HN 0.251 nan 8.240 nan 0.000 0.466 175 G N 1.076 109.941 108.800 0.109 0.000 2.848 175 G HA2 0.462 4.415 3.960 -0.012 0.000 0.208 175 G HA3 0.462 4.415 3.960 -0.012 0.000 0.208 175 G C 0.555 175.507 174.900 0.088 0.000 1.152 175 G CA 0.089 45.247 45.100 0.097 0.000 0.789 175 G HN 0.858 nan 8.290 nan 0.000 0.531 176 A N -0.151 122.725 122.820 0.093 0.000 2.287 176 A HA 0.665 4.978 4.320 -0.012 0.000 0.273 176 A C 1.209 178.802 177.584 0.014 0.000 1.091 176 A CA -0.389 51.608 52.037 -0.067 0.000 0.817 176 A CB 0.842 19.638 19.000 -0.340 0.000 1.069 176 A HN 0.035 nan 8.150 nan 0.000 0.492 177 K N -0.252 120.101 120.400 -0.079 0.000 2.352 177 K HA 0.131 4.444 4.320 -0.012 0.000 0.194 177 K C 0.503 177.067 176.600 -0.061 0.000 1.038 177 K CA 1.244 57.545 56.287 0.024 0.000 1.023 177 K CB 0.012 32.519 32.500 0.013 0.000 0.840 177 K HN 0.915 nan 8.250 nan 0.000 0.519 178 T N -3.576 110.757 114.554 -0.368 0.000 2.883 178 T HA 0.347 4.690 4.350 -0.012 0.000 0.296 178 T C 0.652 174.869 174.700 -0.804 0.000 1.117 178 T CA -0.848 61.029 62.100 -0.371 0.000 1.006 178 T CB 0.945 69.722 68.868 -0.151 0.000 1.191 178 T HN -0.077 nan 8.240 nan 0.000 0.508 179 F N 1.822 121.437 119.950 -0.558 0.000 2.102 179 F HA 0.112 4.633 4.527 -0.010 0.000 0.298 179 F C 2.602 178.208 175.800 -0.323 0.000 1.105 179 F CA 2.071 59.810 58.000 -0.435 0.000 1.239 179 F CB -0.850 38.115 39.000 -0.057 0.000 0.991 179 F HN 0.803 nan 8.300 nan 0.000 0.474 180 A N 0.038 122.762 122.820 -0.161 0.000 1.917 180 A HA -0.311 4.002 4.320 -0.012 0.000 0.219 180 A C 2.276 179.678 177.584 -0.303 0.000 1.182 180 A CA 2.090 54.019 52.037 -0.180 0.000 0.633 180 A CB -1.166 17.803 19.000 -0.051 0.000 0.819 180 A HN 0.628 nan 8.150 nan 0.000 0.448 181 E N -0.247 119.758 120.200 -0.324 0.000 2.106 181 E HA -0.083 4.260 4.350 -0.012 0.000 0.192 181 E C 2.108 178.466 176.600 -0.404 0.000 0.984 181 E CA 0.947 57.164 56.400 -0.305 0.000 0.806 181 E CB -0.258 29.289 29.700 -0.255 0.000 0.750 181 E HN 0.528 nan 8.360 nan 0.000 0.458 182 A N 1.138 123.599 122.820 -0.599 0.000 1.933 182 A HA -0.146 4.167 4.320 -0.012 0.000 0.218 182 A C 2.105 179.381 177.584 -0.513 0.000 1.175 182 A CA 1.083 52.782 52.037 -0.564 0.000 0.628 182 A CB -0.537 18.027 19.000 -0.727 0.000 0.814 182 A HN 0.373 nan 8.150 nan 0.000 0.444 183 L N 0.017 120.853 121.223 -0.645 0.000 2.056 183 L HA -0.080 4.253 4.340 -0.012 0.000 0.207 183 L C 2.450 179.147 176.870 -0.287 0.000 1.078 183 L CA 2.333 56.877 54.840 -0.493 0.000 0.749 183 L CB -0.777 40.959 42.059 -0.538 0.000 0.901 183 L HN 0.518 nan 8.230 nan 0.000 0.433 184 R N -0.414 119.937 120.500 -0.249 0.000 2.083 184 R HA -0.180 4.153 4.340 -0.012 0.000 0.237 184 R C 2.367 178.575 176.300 -0.153 0.000 1.137 184 R CA 2.150 58.163 56.100 -0.145 0.000 0.951 184 R CB -0.457 29.776 30.300 -0.112 0.000 0.851 184 R HN 0.438 nan 8.270 nan 0.000 0.434 185 I N 0.432 120.839 120.570 -0.272 0.000 2.226 185 I HA -0.200 3.963 4.170 -0.012 0.000 0.245 185 I C 2.460 178.412 176.117 -0.275 0.000 1.100 185 I CA 1.528 62.569 61.300 -0.431 0.000 1.374 185 I CB -0.612 37.018 38.000 -0.618 0.000 1.057 185 I HN 0.486 nan 8.210 nan 0.000 0.413 186 G N 0.522 109.180 108.800 -0.237 0.000 2.446 186 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.217 186 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.217 186 G C 1.795 176.635 174.900 -0.100 0.000 1.168 186 G CA 1.220 46.219 45.100 -0.167 0.000 0.771 186 G HN 0.514 nan 8.290 nan 0.000 0.551 187 S N 0.919 116.556 115.700 -0.106 0.000 2.370 187 S HA -0.149 4.314 4.470 -0.012 0.000 0.226 187 S C 2.008 176.607 174.600 -0.003 0.000 1.033 187 S CA 1.851 60.000 58.200 -0.085 0.000 1.011 187 S CB -0.504 62.689 63.200 -0.011 0.000 0.852 187 S HN 0.599 nan 8.310 nan 0.000 0.457 188 E N 0.889 121.151 120.200 0.104 0.000 2.085 188 E HA -0.085 4.258 4.350 -0.012 0.000 0.194 188 E C 2.177 178.874 176.600 0.162 0.000 0.994 188 E CA 1.382 57.905 56.400 0.205 0.000 0.801 188 E CB -0.428 29.420 29.700 0.248 0.000 0.743 188 E HN 0.442 nan 8.360 nan 0.000 0.453 189 V N 0.630 120.615 119.914 0.118 0.000 2.358 189 V HA -0.259 3.854 4.120 -0.012 0.000 0.246 189 V C 2.008 178.136 176.094 0.056 0.000 1.047 189 V CA 1.741 64.099 62.300 0.098 0.000 1.035 189 V CB -0.564 31.303 31.823 0.074 0.000 0.658 189 V HN 0.298 nan 8.190 nan 0.000 0.452 190 Y N 1.213 121.447 120.300 -0.110 0.000 2.128 190 Y HA -0.304 4.236 4.550 -0.016 0.000 0.284 190 Y C 2.585 178.402 175.900 -0.139 0.000 1.154 190 Y CA 2.216 60.216 58.100 -0.168 0.000 1.149 190 Y CB -0.595 37.698 38.460 -0.279 0.000 0.976 190 Y HN 0.420 nan 8.280 nan 0.000 0.505 191 H N -0.646 118.435 119.070 0.019 0.000 2.352 191 H HA -0.178 4.379 4.556 0.002 0.000 0.299 191 H C 2.121 177.393 175.328 -0.093 0.000 1.097 191 H CA 1.525 57.538 56.048 -0.059 0.000 1.311 191 H CB -0.193 29.588 29.762 0.032 0.000 1.377 191 H HN 0.379 nan 8.280 nan 0.000 0.504 192 N N 0.547 119.292 118.700 0.074 0.000 2.166 192 N HA -0.133 4.600 4.740 -0.012 0.000 0.186 192 N C 1.975 177.470 175.510 -0.026 0.000 1.019 192 N CA 0.918 53.985 53.050 0.028 0.000 0.856 192 N CB -0.137 38.373 38.487 0.040 0.000 0.993 192 N HN 0.241 nan 8.380 nan 0.000 0.426 193 L N 1.867 123.044 121.223 -0.076 0.000 2.093 193 L HA -0.068 4.265 4.340 -0.012 0.000 0.208 193 L C 2.225 179.014 176.870 -0.136 0.000 1.085 193 L CA 1.673 56.455 54.840 -0.097 0.000 0.755 193 L CB -0.367 41.627 42.059 -0.109 0.000 0.904 193 L HN -0.067 nan 8.230 nan 0.000 0.435 194 K N -0.851 119.404 120.400 -0.241 0.000 2.063 194 K HA -0.147 4.167 4.320 -0.012 0.000 0.208 194 K C 2.057 178.609 176.600 -0.079 0.000 1.048 194 K CA 1.699 57.859 56.287 -0.211 0.000 0.928 194 K CB -0.090 32.232 32.500 -0.297 0.000 0.713 194 K HN 0.431 nan 8.250 nan 0.000 0.442 195 S N 1.209 116.880 115.700 -0.048 0.000 2.356 195 S HA -0.133 4.330 4.470 -0.012 0.000 0.223 195 S C 1.882 176.478 174.600 -0.007 0.000 1.032 195 S CA 1.189 59.379 58.200 -0.017 0.000 1.005 195 S CB -0.303 62.893 63.200 -0.007 0.000 0.867 195 S HN 0.225 nan 8.310 nan 0.000 0.449 196 L N 1.093 122.312 121.223 -0.006 0.000 2.079 196 L HA -0.142 4.191 4.340 -0.012 0.000 0.210 196 L C 2.726 179.626 176.870 0.050 0.000 1.081 196 L CA 1.232 56.077 54.840 0.009 0.000 0.752 196 L CB -1.145 40.920 42.059 0.010 0.000 0.896 196 L HN 0.325 nan 8.230 nan 0.000 0.433 197 T N -0.569 114.028 114.554 0.072 0.000 2.708 197 T HA -0.189 4.154 4.350 -0.012 0.000 0.266 197 T C 1.936 176.748 174.700 0.188 0.000 1.037 197 T CA 1.264 63.478 62.100 0.191 0.000 1.146 197 T CB -0.062 68.835 68.868 0.048 0.000 0.865 197 T HN 0.261 nan 8.240 nan 0.000 0.435 198 K N 0.819 121.262 120.400 0.071 0.000 2.057 198 K HA -0.054 4.259 4.320 -0.012 0.000 0.207 198 K C 2.439 179.058 176.600 0.032 0.000 1.049 198 K CA 1.054 57.371 56.287 0.049 0.000 0.931 198 K CB -0.086 32.425 32.500 0.018 0.000 0.714 198 K HN 0.186 nan 8.250 nan 0.000 0.440 199 K N 0.768 121.174 120.400 0.010 0.000 2.057 199 K HA -0.133 4.180 4.320 -0.012 0.000 0.207 199 K C 2.019 178.576 176.600 -0.071 0.000 1.049 199 K CA 1.402 57.675 56.287 -0.024 0.000 0.931 199 K CB 0.139 32.623 32.500 -0.027 0.000 0.714 199 K HN 0.071 nan 8.250 nan 0.000 0.440 200 R N -1.564 118.865 120.500 -0.120 0.000 2.189 200 R HA 0.009 4.342 4.340 -0.012 0.000 0.203 200 R C 1.154 177.132 176.300 -0.537 0.000 1.012 200 R CA 0.676 56.562 56.100 -0.356 0.000 1.015 200 R CB 0.267 30.230 30.300 -0.562 0.000 0.938 200 R HN 0.225 nan 8.270 nan 0.000 0.472 201 Y N -0.352 119.930 120.300 -0.030 0.000 2.481 201 Y HA 0.370 4.912 4.550 -0.013 0.000 0.247 201 Y C 0.763 176.650 175.900 -0.023 0.000 1.151 201 Y CA 0.137 58.220 58.100 -0.028 0.000 1.238 201 Y CB 1.467 39.907 38.460 -0.033 0.000 1.179 201 Y HN 0.123 nan 8.280 nan 0.000 0.524 202 G N 0.169 109.023 108.800 0.091 0.000 2.650 202 G HA2 0.080 4.034 3.960 -0.012 0.000 0.686 202 G HA3 0.080 4.034 3.960 -0.012 0.000 0.686 202 G C 0.646 175.578 174.900 0.053 0.000 1.205 202 G CA -0.533 44.600 45.100 0.055 0.000 0.781 202 G HN 0.386 nan 8.290 nan 0.000 0.648 203 A N 0.830 123.668 122.820 0.030 0.000 1.917 203 A HA 0.019 4.332 4.320 -0.012 0.000 0.219 203 A C 2.774 180.372 177.584 0.024 0.000 1.182 203 A CA 3.168 55.219 52.037 0.023 0.000 0.633 203 A CB -0.852 18.157 19.000 0.014 0.000 0.819 203 A HN 2.027 nan 8.150 nan 0.000 0.448 204 S N 0.435 116.149 115.700 0.025 0.000 2.465 204 S HA -0.038 4.425 4.470 -0.012 0.000 0.241 204 S C 1.905 176.515 174.600 0.018 0.000 1.000 204 S CA 1.048 59.260 58.200 0.020 0.000 0.964 204 S CB -0.500 62.712 63.200 0.019 0.000 0.763 204 S HN 0.869 nan 8.310 nan 0.000 0.512 205 A N 1.473 124.309 122.820 0.028 0.000 2.119 205 A HA 0.289 4.602 4.320 -0.012 0.000 0.217 205 A C 2.182 179.763 177.584 -0.005 0.000 1.153 205 A CA 1.037 53.081 52.037 0.012 0.000 0.692 205 A CB -0.987 18.040 19.000 0.045 0.000 0.799 205 A HN 0.542 nan 8.150 nan 0.000 0.458 206 G N 0.001 108.805 108.800 0.006 0.000 2.572 206 G HA2 -0.045 3.908 3.960 -0.012 0.000 0.216 206 G HA3 -0.045 3.908 3.960 -0.012 0.000 0.216 206 G C 0.495 175.401 174.900 0.010 0.000 1.133 206 G CA -0.007 45.091 45.100 -0.003 0.000 0.791 206 G HN 0.665 nan 8.290 nan 0.000 0.538 207 N N -0.076 118.633 118.700 0.014 0.000 2.441 207 N HA 0.349 5.082 4.740 -0.012 0.000 0.251 207 N C 0.070 175.597 175.510 0.029 0.000 1.242 207 N CA -0.126 52.938 53.050 0.023 0.000 0.898 207 N CB 1.729 40.227 38.487 0.018 0.000 1.100 207 N HN 0.138 nan 8.380 nan 0.000 0.443 208 V N -0.976 118.965 119.914 0.045 0.000 2.966 208 V HA 0.820 4.933 4.120 -0.012 0.000 0.317 208 V C 0.871 176.982 176.094 0.029 0.000 1.070 208 V CA -0.801 61.533 62.300 0.056 0.000 1.008 208 V CB 1.142 33.023 31.823 0.096 0.000 1.070 208 V HN 0.631 nan 8.190 nan 0.000 0.457 209 G N 0.575 109.387 108.800 0.021 0.000 2.525 209 G HA2 0.297 4.250 3.960 -0.012 0.000 0.287 209 G HA3 0.297 4.250 3.960 -0.012 0.000 0.287 209 G C 0.216 175.098 174.900 -0.030 0.000 1.350 209 G CA 0.025 45.108 45.100 -0.027 0.000 1.039 209 G HN 0.783 nan 8.290 nan 0.000 0.513 210 D N -0.271 120.080 120.400 -0.081 0.000 2.190 210 D HA -0.098 4.535 4.640 -0.012 0.000 0.200 210 D C 1.972 178.259 176.300 -0.023 0.000 0.992 210 D CA 1.277 55.241 54.000 -0.060 0.000 0.854 210 D CB 0.175 40.914 40.800 -0.102 0.000 0.936 210 D HN 0.650 nan 8.370 nan 0.000 0.462 211 E N -1.066 119.132 120.200 -0.004 0.000 2.474 211 E HA 0.299 4.642 4.350 -0.012 0.000 0.195 211 E C 1.197 177.836 176.600 0.065 0.000 1.039 211 E CA 0.317 56.755 56.400 0.062 0.000 0.881 211 E CB 0.765 30.549 29.700 0.140 0.000 0.970 211 E HN 0.246 nan 8.360 nan 0.000 0.486 212 G N 1.080 109.909 108.800 0.049 0.000 2.175 212 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.244 212 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.244 212 G C 0.502 175.484 174.900 0.135 0.000 0.982 212 G CA -0.285 44.848 45.100 0.054 0.000 0.641 212 G HN 0.480 nan 8.290 nan 0.000 0.527 213 G N -0.674 108.212 108.800 0.143 0.000 2.477 213 G HA2 0.757 4.710 3.960 -0.012 0.000 0.304 213 G HA3 0.757 4.710 3.960 -0.012 0.000 0.304 213 G C 0.445 175.430 174.900 0.143 0.000 1.175 213 G CA 0.234 45.462 45.100 0.213 0.000 0.907 213 G HN 1.497 nan 8.290 nan 0.000 0.509 214 V N -2.144 117.831 119.914 0.102 0.000 2.904 214 V HA 0.793 4.906 4.120 -0.012 0.000 0.305 214 V C 0.478 176.566 176.094 -0.009 0.000 1.067 214 V CA -0.381 61.928 62.300 0.016 0.000 1.044 214 V CB 1.464 33.258 31.823 -0.048 0.000 1.050 214 V HN 1.401 nan 8.190 nan 0.000 0.475 215 A N 3.295 126.089 122.820 -0.043 0.000 3.370 215 A HA 0.680 4.993 4.320 -0.012 0.000 0.295 215 A C -2.145 175.364 177.584 -0.125 0.000 1.030 215 A CA -1.111 50.892 52.037 -0.055 0.000 0.883 215 A CB -0.256 18.749 19.000 0.008 0.000 1.191 215 A HN 0.803 nan 8.150 nan 0.000 0.507 216 P HA 0.123 nan 4.420 nan 0.000 0.274 216 P C -0.471 176.631 177.300 -0.330 0.000 1.260 216 P CA -0.328 62.538 63.100 -0.389 0.000 0.793 216 P CB 0.469 31.613 31.700 -0.927 0.000 1.048 217 N N 0.227 118.766 118.700 -0.269 0.000 2.807 217 N HA 0.230 4.963 4.740 -0.012 0.000 0.259 217 N C -0.194 175.244 175.510 -0.120 0.000 1.149 217 N CA -0.272 52.701 53.050 -0.129 0.000 1.042 217 N CB -0.388 38.080 38.487 -0.032 0.000 1.367 217 N HN 0.309 nan 8.380 nan 0.000 0.516 218 I N 1.633 122.100 120.570 -0.170 0.000 2.440 218 I HA 0.044 4.207 4.170 -0.012 0.000 0.294 218 I C 1.224 177.304 176.117 -0.062 0.000 0.995 218 I CA -0.431 60.796 61.300 -0.122 0.000 1.306 218 I CB 1.620 39.492 38.000 -0.213 0.000 1.407 218 I HN 0.371 nan 8.210 nan 0.000 0.501 219 Q N 2.936 122.723 119.800 -0.022 0.000 2.396 219 Q HA 0.119 4.452 4.340 -0.012 0.000 0.220 219 Q C 0.540 176.527 176.000 -0.022 0.000 0.900 219 Q CA 0.541 56.333 55.803 -0.019 0.000 0.925 219 Q CB 0.641 29.380 28.738 0.002 0.000 1.065 219 Q HN 0.844 nan 8.270 nan 0.000 0.535 220 T N -4.157 110.384 114.554 -0.022 0.000 2.887 220 T HA 0.700 5.043 4.350 -0.012 0.000 0.292 220 T C 0.742 175.428 174.700 -0.025 0.000 1.087 220 T CA -0.233 61.860 62.100 -0.012 0.000 1.009 220 T CB 1.698 70.572 68.868 0.009 0.000 1.203 220 T HN -0.066 nan 8.240 nan 0.000 0.518 221 A N 0.234 123.064 122.820 0.016 0.000 1.968 221 A HA 0.083 4.396 4.320 -0.012 0.000 0.217 221 A C 1.910 179.472 177.584 -0.037 0.000 1.169 221 A CA 1.372 53.438 52.037 0.048 0.000 0.638 221 A CB -0.942 18.131 19.000 0.122 0.000 0.812 221 A HN 0.898 nan 8.150 nan 0.000 0.446 222 E N -0.010 120.192 120.200 0.003 0.000 2.107 222 E HA -0.134 4.209 4.350 -0.012 0.000 0.191 222 E C 1.867 178.466 176.600 -0.001 0.000 0.982 222 E CA 1.124 57.547 56.400 0.038 0.000 0.809 222 E CB -0.237 29.562 29.700 0.165 0.000 0.756 222 E HN 0.806 nan 8.360 nan 0.000 0.459 223 E N 0.773 120.964 120.200 -0.014 0.000 2.038 223 E HA -0.258 4.085 4.350 -0.012 0.000 0.195 223 E C 1.994 178.539 176.600 -0.091 0.000 1.000 223 E CA 1.314 57.704 56.400 -0.017 0.000 0.803 223 E CB -0.140 29.559 29.700 -0.002 0.000 0.750 223 E HN 0.257 nan 8.360 nan 0.000 0.448 224 A N 0.883 123.568 122.820 -0.224 0.000 1.902 224 A HA -0.134 4.179 4.320 -0.012 0.000 0.217 224 A C 2.237 179.598 177.584 -0.373 0.000 1.181 224 A CA 1.235 53.013 52.037 -0.431 0.000 0.623 224 A CB -0.645 17.811 19.000 -0.906 0.000 0.818 224 A HN 0.313 nan 8.150 nan 0.000 0.443 225 L N -0.460 120.563 121.223 -0.334 0.000 2.046 225 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 225 L C 2.043 178.835 176.870 -0.130 0.000 1.077 225 L CA 1.436 56.055 54.840 -0.369 0.000 0.747 225 L CB -0.630 40.796 42.059 -1.056 0.000 0.896 225 L HN 0.282 nan 8.230 nan 0.000 0.432 226 D N -0.063 120.334 120.400 -0.005 0.000 2.178 226 D HA -0.171 4.462 4.640 -0.012 0.000 0.201 226 D C 2.085 178.416 176.300 0.050 0.000 0.980 226 D CA 1.005 55.074 54.000 0.115 0.000 0.842 226 D CB -0.077 40.795 40.800 0.120 0.000 0.948 226 D HN 0.152 nan 8.370 nan 0.000 0.472 227 L N 0.811 122.032 121.223 -0.002 0.000 2.017 227 L HA -0.100 4.233 4.340 -0.012 0.000 0.208 227 L C 2.124 178.994 176.870 -0.000 0.000 1.073 227 L CA 1.358 56.200 54.840 0.003 0.000 0.745 227 L CB -0.437 41.614 42.059 -0.013 0.000 0.894 227 L HN -0.040 nan 8.230 nan 0.000 0.432 228 I N -1.606 118.950 120.570 -0.022 0.000 2.226 228 I HA -0.268 3.895 4.170 -0.012 0.000 0.245 228 I C 2.329 178.472 176.117 0.043 0.000 1.100 228 I CA 1.088 62.391 61.300 0.006 0.000 1.374 228 I CB -0.395 37.609 38.000 0.008 0.000 1.057 228 I HN 0.087 nan 8.210 nan 0.000 0.413 229 V N 0.726 120.682 119.914 0.071 0.000 2.343 229 V HA -0.294 3.819 4.120 -0.012 0.000 0.247 229 V C 2.065 178.198 176.094 0.065 0.000 1.051 229 V CA 1.979 64.337 62.300 0.097 0.000 1.036 229 V CB -0.642 31.274 31.823 0.155 0.000 0.654 229 V HN 0.390 nan 8.190 nan 0.000 0.451 230 D N 0.334 120.765 120.400 0.052 0.000 2.117 230 D HA -0.120 4.513 4.640 -0.012 0.000 0.197 230 D C 2.225 178.540 176.300 0.026 0.000 0.987 230 D CA 1.628 55.648 54.000 0.034 0.000 0.829 230 D CB -0.325 40.491 40.800 0.027 0.000 0.961 230 D HN 0.434 nan 8.370 nan 0.000 0.460 231 A N 0.614 123.450 122.820 0.027 0.000 1.902 231 A HA -0.136 4.177 4.320 -0.012 0.000 0.217 231 A C 2.377 179.986 177.584 0.042 0.000 1.181 231 A CA 0.935 52.986 52.037 0.025 0.000 0.623 231 A CB -0.705 18.304 19.000 0.014 0.000 0.818 231 A HN 0.212 nan 8.150 nan 0.000 0.443 232 I N -0.277 120.325 120.570 0.054 0.000 2.226 232 I HA -0.282 3.881 4.170 -0.012 0.000 0.245 232 I C 2.573 178.721 176.117 0.051 0.000 1.100 232 I CA 1.939 63.284 61.300 0.075 0.000 1.374 232 I CB -0.300 37.746 38.000 0.077 0.000 1.057 232 I HN 0.433 nan 8.210 nan 0.000 0.413 233 K N 1.776 122.194 120.400 0.031 0.000 2.025 233 K HA -0.181 4.132 4.320 -0.012 0.000 0.207 233 K C 2.258 178.847 176.600 -0.018 0.000 1.049 233 K CA 1.537 57.828 56.287 0.006 0.000 0.933 233 K CB -0.160 32.348 32.500 0.013 0.000 0.714 233 K HN 0.251 nan 8.250 nan 0.000 0.438 234 A N 1.286 124.102 122.820 -0.007 0.000 1.917 234 A HA -0.145 4.168 4.320 -0.012 0.000 0.219 234 A C 2.316 179.878 177.584 -0.036 0.000 1.182 234 A CA 2.095 54.123 52.037 -0.016 0.000 0.633 234 A CB -0.835 18.164 19.000 -0.002 0.000 0.819 234 A HN 0.535 nan 8.150 nan 0.000 0.448 235 A N -1.862 120.941 122.820 -0.028 0.000 2.168 235 A HA 0.377 4.690 4.320 -0.012 0.000 0.215 235 A C 1.850 179.222 177.584 -0.354 0.000 1.152 235 A CA 1.315 53.309 52.037 -0.073 0.000 0.716 235 A CB -1.042 18.027 19.000 0.116 0.000 0.794 235 A HN 2.042 nan 8.150 nan 0.000 0.465 236 G N -1.139 107.501 108.800 -0.267 0.000 2.198 236 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.257 236 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.257 236 G C 0.158 174.814 174.900 -0.407 0.000 1.042 236 G CA 0.421 45.338 45.100 -0.305 0.000 0.791 236 G HN 0.691 nan 8.290 nan 0.000 0.502 237 H N 0.207 119.278 119.070 0.002 0.000 2.475 237 H HA 0.196 4.743 4.556 -0.015 0.000 0.276 237 H C 0.285 175.615 175.328 0.004 0.000 1.126 237 H CA -0.187 55.860 56.048 -0.001 0.000 1.023 237 H CB 0.197 29.954 29.762 -0.009 0.000 1.669 237 H HN 0.528 nan 8.280 nan 0.000 0.573 238 D N 0.343 120.792 120.400 0.083 0.000 2.531 238 D HA 0.200 4.833 4.640 -0.012 0.000 0.239 238 D C 1.535 177.873 176.300 0.063 0.000 1.144 238 D CA 1.629 55.666 54.000 0.061 0.000 0.869 238 D CB 0.542 41.362 40.800 0.033 0.000 1.160 238 D HN 0.482 nan 8.370 nan 0.000 0.484 239 G N 2.164 110.999 108.800 0.059 0.000 2.225 239 G HA2 -0.408 3.545 3.960 -0.012 0.000 0.254 239 G HA3 -0.408 3.545 3.960 -0.012 0.000 0.254 239 G C 0.951 175.883 174.900 0.053 0.000 0.988 239 G CA 0.482 45.613 45.100 0.052 0.000 0.625 239 G HN 0.560 nan 8.290 nan 0.000 0.527 240 K N -0.363 120.073 120.400 0.060 0.000 2.361 240 K HA 0.491 4.805 4.320 -0.012 0.000 0.194 240 K C 0.336 176.939 176.600 0.005 0.000 1.032 240 K CA 0.450 56.760 56.287 0.038 0.000 1.048 240 K CB 1.400 33.918 32.500 0.031 0.000 0.842 240 K HN 0.275 nan 8.250 nan 0.000 0.526 241 V N 2.696 122.617 119.914 0.012 0.000 2.448 241 V HA 0.250 4.363 4.120 -0.012 0.000 0.295 241 V C -0.329 175.757 176.094 -0.013 0.000 1.025 241 V CA -1.003 61.281 62.300 -0.026 0.000 0.859 241 V CB 1.594 33.409 31.823 -0.013 0.000 0.988 241 V HN 0.043 nan 8.190 nan 0.000 0.431 242 K N 3.872 124.236 120.400 -0.059 0.000 2.210 242 K HA 0.718 5.031 4.320 -0.012 0.000 0.236 242 K C -0.725 175.847 176.600 -0.047 0.000 1.016 242 K CA -0.756 55.512 56.287 -0.031 0.000 0.913 242 K CB 2.212 34.699 32.500 -0.023 0.000 1.141 242 K HN 0.478 nan 8.250 nan 0.000 0.462 243 I N 0.050 120.630 120.570 0.017 0.000 2.509 243 I HA 0.408 4.571 4.170 -0.012 0.000 0.293 243 I C 0.239 176.402 176.117 0.076 0.000 1.020 243 I CA -0.821 60.505 61.300 0.042 0.000 1.088 243 I CB 2.253 40.298 38.000 0.075 0.000 1.267 243 I HN 0.534 nan 8.210 nan 0.000 0.430 244 G N 6.398 115.261 108.800 0.106 0.000 2.513 244 G HA2 0.778 4.731 3.960 -0.012 0.000 0.317 244 G HA3 0.778 4.731 3.960 -0.012 0.000 0.317 244 G C -1.108 173.773 174.900 -0.031 0.000 1.277 244 G CA -0.451 44.733 45.100 0.140 0.000 0.955 244 G HN 0.395 nan 8.290 nan 0.000 0.484 245 L N 1.007 122.139 121.223 -0.152 0.000 2.323 245 L HA 0.554 4.887 4.340 -0.012 0.000 0.265 245 L C -1.196 175.500 176.870 -0.291 0.000 1.012 245 L CA -1.051 53.591 54.840 -0.329 0.000 0.820 245 L CB 2.701 44.490 42.059 -0.450 0.000 1.334 245 L HN 0.442 nan 8.230 nan 0.000 0.427 246 D N -0.050 120.161 120.400 -0.315 0.000 2.440 246 D HA 0.268 4.901 4.640 -0.012 0.000 0.252 246 D C 0.329 176.482 176.300 -0.245 0.000 1.180 246 D CA -0.482 53.383 54.000 -0.225 0.000 0.894 246 D CB 1.386 42.113 40.800 -0.122 0.000 1.111 246 D HN 0.489 nan 8.370 nan 0.000 0.544 247 C N 2.998 122.136 119.300 -0.270 0.000 2.446 247 C HA 0.345 4.798 4.460 -0.012 0.000 0.279 247 C C 1.716 176.674 174.990 -0.053 0.000 1.366 247 C CA 0.329 59.243 59.018 -0.173 0.000 1.763 247 C CB -1.354 26.263 27.740 -0.205 0.000 1.929 247 C HN 0.889 nan 8.230 nan 0.000 0.509 248 A N 1.536 124.276 122.820 -0.134 0.000 2.640 248 A HA -0.234 4.079 4.320 -0.012 0.000 0.300 248 A C 1.666 179.100 177.584 -0.250 0.000 1.499 248 A CA 0.957 52.914 52.037 -0.133 0.000 0.759 248 A CB -1.879 17.068 19.000 -0.088 0.000 1.048 248 A HN 1.084 nan 8.150 nan 0.000 0.450 249 S N -0.955 114.480 115.700 -0.442 0.000 2.440 249 S HA -0.142 4.321 4.470 -0.012 0.000 0.238 249 S C 1.758 175.828 174.600 -0.882 0.000 1.010 249 S CA 1.573 59.130 58.200 -1.071 0.000 0.972 249 S CB -0.472 62.241 63.200 -0.811 0.000 0.774 249 S HN 1.010 nan 8.310 nan 0.000 0.501 250 S N 1.833 117.270 115.700 -0.439 0.000 2.400 250 S HA -0.098 4.365 4.470 -0.012 0.000 0.232 250 S C 1.847 176.261 174.600 -0.310 0.000 1.025 250 S CA 1.255 59.288 58.200 -0.279 0.000 0.993 250 S CB -0.398 62.704 63.200 -0.163 0.000 0.808 250 S HN 0.596 nan 8.310 nan 0.000 0.478 251 E N 0.699 120.655 120.200 -0.407 0.000 2.265 251 E HA -0.113 4.230 4.350 -0.012 0.000 0.196 251 E C 0.885 177.098 176.600 -0.644 0.000 0.996 251 E CA 0.784 56.934 56.400 -0.416 0.000 0.832 251 E CB -0.183 29.321 29.700 -0.325 0.000 0.756 251 E HN 0.865 nan 8.360 nan 0.000 0.491 252 F N -2.388 117.236 119.950 -0.543 0.000 2.791 252 F HA 0.358 4.878 4.527 -0.012 0.000 0.316 252 F C -0.058 175.588 175.800 -0.257 0.000 1.134 252 F CA -1.302 56.354 58.000 -0.574 0.000 1.222 252 F CB -0.291 38.320 39.000 -0.647 0.000 1.034 252 F HN -0.287 nan 8.300 nan 0.000 0.516 253 F N 3.754 123.390 119.950 -0.523 0.000 2.411 253 F HA 0.660 5.180 4.527 -0.012 0.000 0.355 253 F C -0.469 175.086 175.800 -0.408 0.000 1.117 253 F CA -0.963 56.688 58.000 -0.582 0.000 1.139 253 F CB 0.664 39.340 39.000 -0.541 0.000 1.120 253 F HN 0.021 nan 8.300 nan 0.000 0.493 254 K N 5.195 125.000 120.400 -0.992 0.000 2.553 254 K HA 0.262 4.575 4.320 -0.012 0.000 0.250 254 K C -1.199 175.035 176.600 -0.611 0.000 0.953 254 K CA -0.875 54.998 56.287 -0.688 0.000 0.800 254 K CB 1.672 33.900 32.500 -0.454 0.000 1.243 254 K HN 0.484 nan 8.250 nan 0.000 0.435 255 D N 1.855 121.969 120.400 -0.475 0.000 2.723 255 D HA -0.194 4.439 4.640 -0.012 0.000 0.236 255 D C 0.890 176.987 176.300 -0.339 0.000 1.138 255 D CA 2.030 55.871 54.000 -0.264 0.000 0.676 255 D CB -0.999 39.786 40.800 -0.025 0.000 1.069 255 D HN 1.094 nan 8.370 nan 0.000 0.430 256 G N -1.125 107.266 108.800 -0.683 0.000 2.234 256 G HA2 -0.392 3.561 3.960 -0.012 0.000 0.260 256 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.260 256 G C 0.523 175.244 174.900 -0.297 0.000 0.987 256 G CA 1.141 46.030 45.100 -0.352 0.000 0.625 256 G HN 0.535 nan 8.290 nan 0.000 0.532 257 K N -1.145 118.993 120.400 -0.438 0.000 2.313 257 K HA 0.721 5.034 4.320 -0.012 0.000 0.235 257 K C -1.054 175.334 176.600 -0.353 0.000 1.035 257 K CA -0.902 55.312 56.287 -0.120 0.000 0.868 257 K CB 1.086 33.707 32.500 0.201 0.000 1.232 257 K HN 0.101 nan 8.250 nan 0.000 0.459 258 Y N 0.495 120.896 120.300 0.167 0.000 2.356 258 Y HA 0.173 4.716 4.550 -0.012 0.000 0.334 258 Y C -0.566 175.368 175.900 0.057 0.000 0.958 258 Y CA -0.971 57.247 58.100 0.198 0.000 1.196 258 Y CB 1.177 39.842 38.460 0.343 0.000 1.137 258 Y HN 0.422 nan 8.280 nan 0.000 0.485 259 D N 3.690 124.012 120.400 -0.130 0.000 2.441 259 D HA 0.133 4.766 4.640 -0.012 0.000 0.221 259 D C 0.386 176.632 176.300 -0.091 0.000 1.156 259 D CA -0.036 53.679 54.000 -0.476 0.000 0.896 259 D CB 0.929 41.080 40.800 -1.082 0.000 1.028 259 D HN 0.486 nan 8.370 nan 0.000 0.509 260 L N 2.769 123.949 121.223 -0.072 0.000 2.456 260 L HA 0.012 4.345 4.340 -0.012 0.000 0.224 260 L C 1.335 178.171 176.870 -0.058 0.000 1.148 260 L CA 0.999 55.731 54.840 -0.180 0.000 0.825 260 L CB -0.155 41.800 42.059 -0.173 0.000 0.937 260 L HN 0.336 nan 8.230 nan 0.000 0.450 261 D N -1.570 118.843 120.400 0.023 0.000 2.670 261 D HA -0.018 4.615 4.640 -0.012 0.000 0.255 261 D C 1.669 177.978 176.300 0.015 0.000 1.286 261 D CA -0.328 53.678 54.000 0.011 0.000 0.830 261 D CB -0.037 40.802 40.800 0.066 0.000 1.065 261 D HN 0.236 nan 8.370 nan 0.000 0.486 262 F N 0.139 120.032 119.950 -0.094 0.000 2.373 262 F HA 0.037 4.557 4.527 -0.012 0.000 0.300 262 F C 1.498 177.287 175.800 -0.018 0.000 1.080 262 F CA 0.806 58.764 58.000 -0.070 0.000 1.417 262 F CB -0.193 38.781 39.000 -0.044 0.000 1.070 262 F HN -0.116 nan 8.300 nan 0.000 0.546 263 K N 0.232 120.215 120.400 -0.694 0.000 2.296 263 K HA -0.070 4.243 4.320 -0.012 0.000 0.200 263 K C 0.282 176.752 176.600 -0.217 0.000 1.048 263 K CA 0.316 56.258 56.287 -0.574 0.000 0.966 263 K CB -0.233 31.892 32.500 -0.626 0.000 0.754 263 K HN 0.168 nan 8.250 nan 0.000 0.466 264 N N 1.060 119.686 118.700 -0.123 0.000 2.408 264 N HA 0.065 4.798 4.740 -0.012 0.000 0.257 264 N C -2.232 173.296 175.510 0.031 0.000 1.064 264 N CA -2.196 50.837 53.050 -0.030 0.000 0.952 264 N CB 1.389 39.875 38.487 -0.000 0.000 1.093 264 N HN -0.181 nan 8.380 nan 0.000 0.490 265 P HA -0.003 nan 4.420 nan 0.000 0.234 265 P C -0.310 177.039 177.300 0.082 0.000 1.167 265 P CA 1.012 64.147 63.100 0.060 0.000 0.763 265 P CB 0.159 31.883 31.700 0.040 0.000 0.835 266 N N -0.494 118.249 118.700 0.073 0.000 2.380 266 N HA 0.089 4.822 4.740 -0.012 0.000 0.255 266 N C -0.174 175.403 175.510 0.112 0.000 1.158 266 N CA -0.116 52.980 53.050 0.075 0.000 0.878 266 N CB 0.179 38.693 38.487 0.044 0.000 1.138 266 N HN -0.016 nan 8.380 nan 0.000 0.509 267 S N 1.010 116.827 115.700 0.194 0.000 2.549 267 S HA -0.051 4.412 4.470 -0.012 0.000 0.283 267 S C -0.249 174.505 174.600 0.257 0.000 1.320 267 S CA -0.191 58.197 58.200 0.312 0.000 1.058 267 S CB 0.615 64.115 63.200 0.500 0.000 0.882 267 S HN 0.208 nan 8.310 nan 0.000 0.498 268 D N 3.246 123.746 120.400 0.168 0.000 2.336 268 D HA 0.195 4.828 4.640 -0.012 0.000 0.249 268 D C 0.999 177.095 176.300 -0.340 0.000 1.213 268 D CA -0.106 53.870 54.000 -0.041 0.000 0.870 268 D CB 0.767 41.561 40.800 -0.011 0.000 1.076 268 D HN 0.545 nan 8.370 nan 0.000 0.483 269 K N 1.344 121.317 120.400 -0.712 0.000 2.281 269 K HA -0.105 4.208 4.320 -0.012 0.000 0.203 269 K C 1.520 177.706 176.600 -0.690 0.000 1.046 269 K CA 0.890 56.355 56.287 -1.371 0.000 0.938 269 K CB -0.003 31.702 32.500 -1.325 0.000 0.737 269 K HN 0.293 nan 8.250 nan 0.000 0.458 270 S N 1.080 116.576 115.700 -0.340 0.000 2.507 270 S HA -0.001 4.462 4.470 -0.012 0.000 0.235 270 S C 1.465 176.034 174.600 -0.051 0.000 0.988 270 S CA 0.761 58.870 58.200 -0.152 0.000 0.944 270 S CB 0.081 63.224 63.200 -0.094 0.000 0.762 270 S HN 0.203 nan 8.310 nan 0.000 0.526 271 K N -0.235 120.155 120.400 -0.018 0.000 2.360 271 K HA 0.121 4.434 4.320 -0.012 0.000 0.196 271 K C -0.483 176.304 176.600 0.312 0.000 1.049 271 K CA -0.129 56.238 56.287 0.134 0.000 1.049 271 K CB 0.217 32.795 32.500 0.130 0.000 0.881 271 K HN 0.342 nan 8.250 nan 0.000 0.542 272 W N 2.387 123.720 121.300 0.054 0.000 2.223 272 W HA 0.136 4.789 4.660 -0.011 0.000 0.334 272 W C 0.648 177.227 176.519 0.099 0.000 1.334 272 W CA -0.625 56.768 57.345 0.079 0.000 1.246 272 W CB -0.477 29.016 29.460 0.055 0.000 1.184 272 W HN -0.141 nan 8.180 nan 0.000 0.563 273 L N 2.574 124.025 121.223 0.379 0.000 2.358 273 L HA 0.557 4.890 4.340 -0.012 0.000 0.268 273 L C 1.031 178.123 176.870 0.371 0.000 1.032 273 L CA -1.007 54.016 54.840 0.305 0.000 0.805 273 L CB 1.064 43.268 42.059 0.241 0.000 1.253 273 L HN 0.403 nan 8.230 nan 0.000 0.452 274 T N -2.440 112.289 114.554 0.291 0.000 2.934 274 T HA 0.308 4.651 4.350 -0.012 0.000 0.283 274 T C 1.212 176.108 174.700 0.326 0.000 1.005 274 T CA -0.128 62.153 62.100 0.301 0.000 1.041 274 T CB 1.605 70.582 68.868 0.180 0.000 1.042 274 T HN 0.698 nan 8.240 nan 0.000 0.505 275 G N 1.498 110.502 108.800 0.340 0.000 2.476 275 G HA2 -0.114 3.840 3.960 -0.012 0.000 0.218 275 G HA3 -0.114 3.840 3.960 -0.012 0.000 0.218 275 G C -0.850 174.120 174.900 0.117 0.000 1.164 275 G CA 0.793 46.001 45.100 0.180 0.000 0.768 275 G HN 0.681 nan 8.290 nan 0.000 0.560 276 P HA -0.005 nan 4.420 nan 0.000 0.221 276 P C 1.758 179.173 177.300 0.191 0.000 1.150 276 P CA 1.002 64.233 63.100 0.220 0.000 0.800 276 P CB 0.042 31.823 31.700 0.135 0.000 0.787 277 Q N -0.934 118.951 119.800 0.142 0.000 2.083 277 Q HA -0.092 4.241 4.340 -0.012 0.000 0.198 277 Q C 2.026 178.052 176.000 0.043 0.000 0.969 277 Q CA 0.831 56.697 55.803 0.105 0.000 0.838 277 Q CB -0.695 28.108 28.738 0.108 0.000 0.900 277 Q HN 0.134 nan 8.270 nan 0.000 0.436 278 L N 0.688 121.917 121.223 0.010 0.000 2.093 278 L HA -0.062 4.271 4.340 -0.012 0.000 0.208 278 L C 2.105 178.736 176.870 -0.398 0.000 1.085 278 L CA 1.881 56.573 54.840 -0.248 0.000 0.755 278 L CB -0.778 41.107 42.059 -0.290 0.000 0.904 278 L HN 0.106 nan 8.230 nan 0.000 0.435 279 A N -0.825 122.017 122.820 0.037 0.000 1.940 279 A HA -0.229 4.084 4.320 -0.012 0.000 0.219 279 A C 1.997 179.774 177.584 0.322 0.000 1.176 279 A CA 1.932 54.136 52.037 0.279 0.000 0.631 279 A CB -0.770 18.576 19.000 0.576 0.000 0.814 279 A HN 0.514 nan 8.150 nan 0.000 0.446 280 D N -0.550 119.979 120.400 0.215 0.000 2.117 280 D HA -0.112 4.521 4.640 -0.012 0.000 0.198 280 D C 1.877 178.262 176.300 0.141 0.000 0.982 280 D CA 1.275 55.403 54.000 0.214 0.000 0.828 280 D CB -0.389 40.491 40.800 0.134 0.000 0.967 280 D HN 0.371 nan 8.370 nan 0.000 0.464 281 L N 0.247 121.461 121.223 -0.016 0.000 2.012 281 L HA -0.211 4.122 4.340 -0.012 0.000 0.210 281 L C 1.985 178.874 176.870 0.032 0.000 1.073 281 L CA 1.718 56.524 54.840 -0.057 0.000 0.748 281 L CB -1.088 40.846 42.059 -0.208 0.000 0.891 281 L HN -0.003 nan 8.230 nan 0.000 0.431 282 Y N -0.323 119.984 120.300 0.012 0.000 2.224 282 Y HA -0.219 4.324 4.550 -0.011 0.000 0.289 282 Y C 2.930 178.881 175.900 0.084 0.000 1.146 282 Y CA 1.466 59.551 58.100 -0.025 0.000 1.182 282 Y CB -1.200 37.152 38.460 -0.180 0.000 0.983 282 Y HN 0.385 nan 8.280 nan 0.000 0.524 283 H N -0.548 118.731 119.070 0.349 0.000 2.352 283 H HA -0.143 4.406 4.556 -0.012 0.000 0.299 283 H C 2.490 177.909 175.328 0.152 0.000 1.097 283 H CA 1.771 57.956 56.048 0.228 0.000 1.311 283 H CB -0.453 29.412 29.762 0.172 0.000 1.377 283 H HN 0.405 nan 8.280 nan 0.000 0.504 284 S N 0.527 116.381 115.700 0.256 0.000 2.368 284 S HA -0.109 4.354 4.470 -0.012 0.000 0.225 284 S C 2.373 177.084 174.600 0.185 0.000 1.030 284 S CA 0.991 59.295 58.200 0.175 0.000 0.999 284 S CB -0.701 62.580 63.200 0.135 0.000 0.844 284 S HN 0.305 nan 8.310 nan 0.000 0.459 285 L N 0.328 121.690 121.223 0.231 0.000 2.056 285 L HA -0.002 4.331 4.340 -0.012 0.000 0.207 285 L C 2.926 179.974 176.870 0.297 0.000 1.078 285 L CA 1.581 56.608 54.840 0.313 0.000 0.749 285 L CB -0.550 41.672 42.059 0.272 0.000 0.901 285 L HN 0.354 nan 8.230 nan 0.000 0.433 286 M N -0.706 119.023 119.600 0.215 0.000 2.358 286 M HA -0.204 4.269 4.480 -0.012 0.000 0.264 286 M C 2.063 178.447 176.300 0.138 0.000 1.064 286 M CA 1.563 56.962 55.300 0.166 0.000 1.093 286 M CB -0.210 32.466 32.600 0.126 0.000 1.401 286 M HN 0.055 nan 8.290 nan 0.000 0.440 287 K N 0.095 120.574 120.400 0.130 0.000 2.044 287 K HA 0.010 4.323 4.320 -0.012 0.000 0.204 287 K C 1.943 178.546 176.600 0.006 0.000 1.049 287 K CA 1.071 57.400 56.287 0.070 0.000 0.945 287 K CB 0.055 32.594 32.500 0.065 0.000 0.724 287 K HN 0.234 nan 8.250 nan 0.000 0.440 288 R N -0.932 119.548 120.500 -0.034 0.000 2.193 288 R HA 0.041 4.374 4.340 -0.012 0.000 0.213 288 R C 0.042 176.038 176.300 -0.507 0.000 1.055 288 R CA 0.736 56.668 56.100 -0.281 0.000 0.995 288 R CB 0.171 30.230 30.300 -0.401 0.000 0.893 288 R HN 0.127 nan 8.270 nan 0.000 0.459 289 Y N -0.155 120.180 120.300 0.058 0.000 2.570 289 Y HA 0.295 4.837 4.550 -0.012 0.000 0.345 289 Y C -2.012 173.920 175.900 0.054 0.000 1.014 289 Y CA -3.173 54.962 58.100 0.058 0.000 1.063 289 Y CB 1.323 39.826 38.460 0.072 0.000 1.272 289 Y HN -0.164 nan 8.280 nan 0.000 0.477 290 P HA 0.177 nan 4.420 nan 0.000 0.226 290 P C -0.578 176.802 177.300 0.132 0.000 1.783 290 P CA 0.478 63.663 63.100 0.142 0.000 0.980 290 P CB -0.613 31.153 31.700 0.110 0.000 1.967 291 I N 1.541 122.194 120.570 0.138 0.000 2.352 291 I HA 0.021 4.184 4.170 -0.012 0.000 0.290 291 I C 1.698 177.871 176.117 0.093 0.000 1.036 291 I CA -0.307 61.053 61.300 0.100 0.000 1.336 291 I CB 1.583 39.633 38.000 0.083 0.000 1.407 291 I HN -0.011 nan 8.210 nan 0.000 0.497 292 V N 1.489 121.475 119.914 0.120 0.000 3.528 292 V HA 0.328 4.441 4.120 -0.012 0.000 0.294 292 V C 0.431 176.647 176.094 0.202 0.000 1.404 292 V CA 0.032 62.439 62.300 0.179 0.000 1.065 292 V CB 0.379 32.362 31.823 0.267 0.000 0.904 292 V HN 0.639 nan 8.190 nan 0.000 0.435 293 S N -0.070 115.706 115.700 0.127 0.000 2.543 293 S HA 0.770 5.233 4.470 -0.012 0.000 0.271 293 S C -1.401 173.167 174.600 -0.054 0.000 1.148 293 S CA -0.517 57.718 58.200 0.058 0.000 0.914 293 S CB 1.818 65.052 63.200 0.056 0.000 1.096 293 S HN 0.305 nan 8.310 nan 0.000 0.471 294 I N 3.147 123.650 120.570 -0.112 0.000 2.499 294 I HA 0.407 4.570 4.170 -0.012 0.000 0.288 294 I C -0.416 175.571 176.117 -0.216 0.000 1.048 294 I CA -0.510 60.651 61.300 -0.232 0.000 1.062 294 I CB 2.082 39.852 38.000 -0.384 0.000 1.238 294 I HN 0.682 nan 8.210 nan 0.000 0.426 295 E N 5.708 125.765 120.200 -0.238 0.000 2.179 295 E HA 0.199 4.542 4.350 -0.012 0.000 0.275 295 E C -0.753 175.718 176.600 -0.215 0.000 0.945 295 E CA -0.377 55.930 56.400 -0.155 0.000 0.792 295 E CB 1.014 30.641 29.700 -0.121 0.000 1.125 295 E HN 0.497 nan 8.360 nan 0.000 0.397 296 D N 4.025 124.387 120.400 -0.064 0.000 2.692 296 D HA -0.149 4.484 4.640 -0.012 0.000 0.233 296 D C -1.773 174.158 176.300 -0.614 0.000 1.172 296 D CA 0.450 54.372 54.000 -0.130 0.000 0.636 296 D CB -0.578 40.203 40.800 -0.032 0.000 1.028 296 D HN 0.464 nan 8.370 nan 0.000 0.419 297 P HA -0.118 nan 4.420 nan 0.000 0.219 297 P C 0.384 176.614 177.300 -1.784 0.000 1.146 297 P CA 1.144 63.386 63.100 -1.431 0.000 0.808 297 P CB 0.199 30.807 31.700 -1.821 0.000 0.779 298 F N -0.890 118.354 119.950 -1.176 0.000 2.611 298 F HA 0.627 5.147 4.527 -0.011 0.000 0.324 298 F C 0.740 176.348 175.800 -0.320 0.000 1.061 298 F CA -1.775 55.690 58.000 -0.891 0.000 0.954 298 F CB 0.288 38.674 39.000 -1.024 0.000 1.301 298 F HN -0.238 nan 8.300 nan 0.000 0.482 299 A N 0.579 123.393 122.820 -0.009 0.000 2.492 299 A HA 0.118 4.431 4.320 -0.012 0.000 0.236 299 A C 1.396 178.958 177.584 -0.036 0.000 1.078 299 A CA 0.161 52.060 52.037 -0.228 0.000 0.773 299 A CB -0.139 18.276 19.000 -0.974 0.000 1.023 299 A HN 0.966 nan 8.150 nan 0.000 0.504 300 E N 0.086 120.192 120.200 -0.156 0.000 2.273 300 E HA -0.212 4.131 4.350 -0.012 0.000 0.198 300 E C -0.235 176.056 176.600 -0.516 0.000 1.002 300 E CA 1.626 57.874 56.400 -0.254 0.000 0.828 300 E CB -0.053 29.548 29.700 -0.164 0.000 0.747 300 E HN 0.632 nan 8.360 nan 0.000 0.491 301 D N 0.390 120.523 120.400 -0.445 0.000 2.500 301 D HA 0.012 4.645 4.640 -0.012 0.000 0.217 301 D C -0.306 175.691 176.300 -0.506 0.000 1.159 301 D CA -0.007 53.670 54.000 -0.537 0.000 0.828 301 D CB 0.303 41.035 40.800 -0.113 0.000 1.039 301 D HN 0.008 nan 8.370 nan 0.000 0.512 302 D N -0.070 120.111 120.400 -0.364 0.000 2.934 302 D HA 0.002 4.635 4.640 -0.012 0.000 0.237 302 D C 0.989 177.371 176.300 0.137 0.000 1.158 302 D CA -0.321 53.629 54.000 -0.083 0.000 0.971 302 D CB -0.446 40.275 40.800 -0.132 0.000 1.123 302 D HN 0.128 nan 8.370 nan 0.000 0.467 303 W N 0.800 122.183 121.300 0.139 0.000 2.305 303 W HA -0.193 4.460 4.660 -0.011 0.000 0.308 303 W C 2.105 178.729 176.519 0.175 0.000 1.226 303 W CA 0.616 58.024 57.345 0.105 0.000 1.253 303 W CB -0.089 29.377 29.460 0.009 0.000 1.146 303 W HN 0.251 nan 8.180 nan 0.000 0.507 304 E N 0.066 120.469 120.200 0.338 0.000 2.106 304 E HA -0.174 4.169 4.350 -0.012 0.000 0.192 304 E C 2.327 179.011 176.600 0.141 0.000 0.984 304 E CA 1.387 57.917 56.400 0.217 0.000 0.806 304 E CB -0.799 28.984 29.700 0.139 0.000 0.750 304 E HN 0.337 nan 8.360 nan 0.000 0.458 305 A N 0.995 123.830 122.820 0.024 0.000 1.902 305 A HA -0.163 4.150 4.320 -0.012 0.000 0.217 305 A C 1.910 179.204 177.584 -0.484 0.000 1.181 305 A CA 1.174 52.963 52.037 -0.413 0.000 0.623 305 A CB -1.015 17.603 19.000 -0.637 0.000 0.818 305 A HN 0.263 nan 8.150 nan 0.000 0.443 306 W N 0.411 121.601 121.300 -0.183 0.000 2.333 306 W HA -0.131 4.522 4.660 -0.012 0.000 0.316 306 W C 2.915 179.585 176.519 0.252 0.000 1.215 306 W CA 1.803 59.236 57.345 0.148 0.000 1.278 306 W CB -0.804 28.763 29.460 0.179 0.000 1.154 306 W HN 0.243 nan 8.180 nan 0.000 0.486 307 S N -1.546 114.441 115.700 0.478 0.000 2.383 307 S HA -0.300 4.163 4.470 -0.012 0.000 0.229 307 S C 1.683 176.510 174.600 0.379 0.000 1.030 307 S CA 1.683 60.113 58.200 0.383 0.000 1.002 307 S CB -0.789 62.584 63.200 0.288 0.000 0.829 307 S HN 0.426 nan 8.310 nan 0.000 0.467 308 H N -0.606 118.586 119.070 0.204 0.000 2.326 308 H HA -0.099 4.450 4.556 -0.011 0.000 0.301 308 H C 2.176 177.631 175.328 0.212 0.000 1.081 308 H CA 1.594 57.737 56.048 0.159 0.000 1.334 308 H CB -0.290 29.516 29.762 0.073 0.000 1.385 308 H HN 0.446 nan 8.280 nan 0.000 0.504 309 F N 0.874 120.793 119.950 -0.053 0.000 2.134 309 F HA -0.182 4.337 4.527 -0.012 0.000 0.299 309 F C 2.310 178.156 175.800 0.077 0.000 1.097 309 F CA 1.256 59.239 58.000 -0.028 0.000 1.264 309 F CB -0.923 38.191 39.000 0.190 0.000 1.001 309 F HN 0.145 nan 8.300 nan 0.000 0.479 310 F N 1.303 121.291 119.950 0.064 0.000 2.154 310 F HA -0.226 4.294 4.527 -0.012 0.000 0.301 310 F C 2.269 178.017 175.800 -0.086 0.000 1.087 310 F CA 1.927 59.919 58.000 -0.013 0.000 1.274 310 F CB -0.482 38.607 39.000 0.149 0.000 1.009 310 F HN -0.110 nan 8.300 nan 0.000 0.485 311 K N -0.680 119.729 120.400 0.014 0.000 2.044 311 K HA -0.199 4.114 4.320 -0.012 0.000 0.210 311 K C 1.986 178.472 176.600 -0.190 0.000 1.049 311 K CA 2.328 58.591 56.287 -0.040 0.000 0.927 311 K CB -0.468 32.047 32.500 0.026 0.000 0.713 311 K HN 0.467 nan 8.250 nan 0.000 0.443 312 T N -1.959 112.453 114.554 -0.235 0.000 3.040 312 T HA 0.261 4.604 4.350 -0.012 0.000 0.252 312 T C 0.764 175.340 174.700 -0.207 0.000 1.064 312 T CA -0.025 61.947 62.100 -0.213 0.000 1.110 312 T CB 0.141 68.895 68.868 -0.190 0.000 0.921 312 T HN 0.106 nan 8.240 nan 0.000 0.480 313 A N 1.101 123.655 122.820 -0.443 0.000 2.488 313 A HA 0.600 4.913 4.320 -0.012 0.000 0.249 313 A C 1.353 178.691 177.584 -0.410 0.000 1.083 313 A CA -0.067 51.657 52.037 -0.521 0.000 0.768 313 A CB -0.010 18.378 19.000 -1.020 0.000 1.017 313 A HN 0.509 nan 8.150 nan 0.000 0.496 314 G N 1.778 110.429 108.800 -0.248 0.000 3.337 314 G HA2 0.417 4.370 3.960 -0.012 0.000 0.246 314 G HA3 0.417 4.370 3.960 -0.012 0.000 0.246 314 G C 0.402 175.178 174.900 -0.206 0.000 1.131 314 G CA 0.418 45.384 45.100 -0.223 0.000 0.773 314 G HN 0.920 nan 8.290 nan 0.000 0.544 315 I N -3.755 116.691 120.570 -0.208 0.000 2.982 315 I HA 0.590 4.753 4.170 -0.012 0.000 0.312 315 I C -0.076 175.930 176.117 -0.184 0.000 1.041 315 I CA -1.392 59.817 61.300 -0.152 0.000 1.053 315 I CB 1.557 39.521 38.000 -0.061 0.000 1.248 315 I HN -0.117 nan 8.210 nan 0.000 0.471 316 Q N 2.221 121.932 119.800 -0.149 0.000 2.300 316 Q HA 0.307 4.641 4.340 -0.012 0.000 0.280 316 Q C -1.340 174.641 176.000 -0.032 0.000 1.033 316 Q CA 0.233 55.956 55.803 -0.134 0.000 0.903 316 Q CB 0.620 29.382 28.738 0.039 0.000 1.195 316 Q HN 0.627 nan 8.270 nan 0.000 0.386 317 I N 4.699 125.278 120.570 0.014 0.000 2.382 317 I HA 0.236 4.399 4.170 -0.012 0.000 0.285 317 I C -0.906 175.241 176.117 0.050 0.000 1.007 317 I CA -0.709 60.643 61.300 0.086 0.000 1.142 317 I CB 1.786 39.948 38.000 0.269 0.000 1.289 317 I HN 0.358 nan 8.210 nan 0.000 0.453 318 V N 5.591 125.528 119.914 0.039 0.000 2.439 318 V HA 0.618 4.731 4.120 -0.012 0.000 0.282 318 V C 0.517 176.696 176.094 0.141 0.000 1.039 318 V CA -0.620 61.697 62.300 0.028 0.000 0.913 318 V CB 1.445 33.244 31.823 -0.040 0.000 0.983 318 V HN 0.780 nan 8.190 nan 0.000 0.460 319 A N 2.968 125.836 122.820 0.081 0.000 2.260 319 A HA 0.607 4.920 4.320 -0.012 0.000 0.308 319 A C 0.139 177.754 177.584 0.050 0.000 1.254 319 A CA -0.235 51.838 52.037 0.060 0.000 0.874 319 A CB 0.820 19.792 19.000 -0.046 0.000 1.153 319 A HN 0.901 nan 8.150 nan 0.000 0.527 320 D N 0.856 121.286 120.400 0.050 0.000 3.040 320 D HA 0.024 4.657 4.640 -0.012 0.000 0.221 320 D C 0.633 176.929 176.300 -0.007 0.000 1.515 320 D CA 0.402 54.416 54.000 0.024 0.000 1.379 320 D CB 0.197 41.012 40.800 0.025 0.000 0.992 320 D HN 0.349 nan 8.370 nan 0.000 0.234 321 D N 0.203 120.599 120.400 -0.005 0.000 2.264 321 D HA -0.069 4.564 4.640 -0.012 0.000 0.208 321 D C 2.016 178.259 176.300 -0.094 0.000 0.966 321 D CA 0.233 54.215 54.000 -0.031 0.000 0.864 321 D CB -0.011 40.771 40.800 -0.029 0.000 0.933 321 D HN 0.175 nan 8.370 nan 0.000 0.499 322 L N 0.552 121.682 121.223 -0.155 0.000 2.093 322 L HA -0.134 4.199 4.340 -0.012 0.000 0.208 322 L C 2.060 178.756 176.870 -0.290 0.000 1.085 322 L CA 1.779 56.381 54.840 -0.397 0.000 0.755 322 L CB -0.374 41.149 42.059 -0.893 0.000 0.904 322 L HN 0.065 nan 8.230 nan 0.000 0.435 323 T N -4.257 110.204 114.554 -0.155 0.000 3.000 323 T HA 0.116 4.459 4.350 -0.012 0.000 0.248 323 T C 1.029 175.698 174.700 -0.052 0.000 1.034 323 T CA 0.433 62.485 62.100 -0.080 0.000 1.060 323 T CB -0.387 68.469 68.868 -0.020 0.000 0.983 323 T HN 0.614 nan 8.240 nan 0.000 0.482 324 V N 0.599 120.496 119.914 -0.028 0.000 4.766 324 V HA -0.274 3.839 4.120 -0.012 0.000 0.260 324 V C 0.363 176.460 176.094 0.005 0.000 0.542 324 V CA 0.872 63.175 62.300 0.004 0.000 0.766 324 V CB -3.561 28.286 31.823 0.040 0.000 0.697 324 V HN 0.786 nan 8.190 nan 0.000 1.171 325 T N -1.927 112.623 114.554 -0.006 0.000 3.897 325 T HA -0.315 4.028 4.350 -0.012 0.000 0.353 325 T C 0.168 174.855 174.700 -0.021 0.000 0.758 325 T CA 1.772 63.864 62.100 -0.014 0.000 1.883 325 T CB -1.849 67.015 68.868 -0.005 0.000 1.849 325 T HN 1.550 nan 8.240 nan 0.000 0.791 326 N N 0.639 119.322 118.700 -0.029 0.000 2.424 326 N HA 0.423 5.156 4.740 -0.012 0.000 0.271 326 N C -1.497 173.977 175.510 -0.062 0.000 0.985 326 N CA -2.423 50.609 53.050 -0.029 0.000 0.921 326 N CB 1.688 40.168 38.487 -0.011 0.000 1.149 326 N HN -0.207 nan 8.380 nan 0.000 0.492 327 P HA -0.268 nan 4.420 nan 0.000 0.216 327 P C 0.548 177.788 177.300 -0.100 0.000 1.154 327 P CA 1.760 64.808 63.100 -0.087 0.000 0.865 327 P CB 0.108 31.765 31.700 -0.071 0.000 0.789 328 K N -0.121 120.231 120.400 -0.081 0.000 2.057 328 K HA -0.056 4.257 4.320 -0.012 0.000 0.206 328 K C 2.108 178.637 176.600 -0.118 0.000 1.050 328 K CA 1.124 57.355 56.287 -0.094 0.000 0.935 328 K CB -0.611 31.845 32.500 -0.073 0.000 0.715 328 K HN 0.141 nan 8.250 nan 0.000 0.439 329 R N 0.756 121.194 120.500 -0.104 0.000 2.092 329 R HA 0.052 4.386 4.340 -0.012 0.000 0.231 329 R C 2.482 178.755 176.300 -0.045 0.000 1.119 329 R CA 1.057 57.124 56.100 -0.054 0.000 0.970 329 R CB -0.466 29.784 30.300 -0.083 0.000 0.864 329 R HN 0.188 nan 8.270 nan 0.000 0.440 330 I N 0.890 121.393 120.570 -0.111 0.000 2.202 330 I HA -0.241 3.922 4.170 -0.012 0.000 0.242 330 I C 2.663 178.625 176.117 -0.258 0.000 1.091 330 I CA 1.252 62.437 61.300 -0.193 0.000 1.368 330 I CB -0.403 37.457 38.000 -0.233 0.000 1.058 330 I HN 0.155 nan 8.210 nan 0.000 0.410 331 A N 0.326 123.014 122.820 -0.221 0.000 1.908 331 A HA -0.219 4.094 4.320 -0.012 0.000 0.218 331 A C 2.382 179.833 177.584 -0.222 0.000 1.181 331 A CA 2.543 54.447 52.037 -0.220 0.000 0.627 331 A CB -1.148 17.745 19.000 -0.177 0.000 0.818 331 A HN 0.402 nan 8.150 nan 0.000 0.445 332 T N 0.361 114.770 114.554 -0.241 0.000 2.674 332 T HA -0.032 4.311 4.350 -0.012 0.000 0.265 332 T C 2.256 176.766 174.700 -0.317 0.000 1.039 332 T CA 1.705 63.580 62.100 -0.374 0.000 1.150 332 T CB -0.550 67.937 68.868 -0.635 0.000 0.864 332 T HN 0.616 nan 8.240 nan 0.000 0.427 333 A N 0.970 123.730 122.820 -0.099 0.000 1.940 333 A HA -0.056 4.257 4.320 -0.012 0.000 0.219 333 A C 2.316 179.989 177.584 0.149 0.000 1.176 333 A CA 1.291 53.426 52.037 0.164 0.000 0.631 333 A CB -0.844 18.348 19.000 0.320 0.000 0.814 333 A HN 0.521 nan 8.150 nan 0.000 0.446 334 I N -0.368 120.178 120.570 -0.039 0.000 2.142 334 I HA -0.263 3.900 4.170 -0.012 0.000 0.240 334 I C 2.520 178.617 176.117 -0.032 0.000 1.078 334 I CA 1.711 62.967 61.300 -0.074 0.000 1.343 334 I CB -0.434 37.347 38.000 -0.363 0.000 1.046 334 I HN 0.455 nan 8.210 nan 0.000 0.405 335 E N 0.907 121.047 120.200 -0.100 0.000 2.110 335 E HA -0.234 4.109 4.350 -0.012 0.000 0.193 335 E C 1.679 178.244 176.600 -0.059 0.000 0.988 335 E CA 1.063 57.410 56.400 -0.089 0.000 0.804 335 E CB -0.125 29.496 29.700 -0.132 0.000 0.745 335 E HN 0.523 nan 8.360 nan 0.000 0.458 336 K N 0.683 121.044 120.400 -0.065 0.000 2.444 336 K HA 0.078 4.391 4.320 -0.012 0.000 0.193 336 K C -0.080 176.537 176.600 0.028 0.000 1.024 336 K CA 0.010 56.286 56.287 -0.018 0.000 1.077 336 K CB 0.196 32.685 32.500 -0.019 0.000 0.833 336 K HN -0.059 nan 8.250 nan 0.000 0.517 337 K N -0.092 120.305 120.400 -0.004 0.000 3.148 337 K HA -0.243 4.070 4.320 -0.012 0.000 0.267 337 K C 0.611 177.035 176.600 -0.292 0.000 0.996 337 K CA 0.203 56.392 56.287 -0.162 0.000 0.737 337 K CB -1.360 31.117 32.500 -0.039 0.000 1.308 337 K HN 0.412 nan 8.250 nan 0.000 0.470 338 A N -0.233 122.531 122.820 -0.093 0.000 1.975 338 A HA 0.493 4.806 4.320 -0.012 0.000 0.215 338 A C 0.888 178.514 177.584 0.069 0.000 1.170 338 A CA 1.387 53.485 52.037 0.101 0.000 0.656 338 A CB 0.267 19.377 19.000 0.182 0.000 0.821 338 A HN 0.663 nan 8.150 nan 0.000 0.449 339 A N -0.843 121.767 122.820 -0.351 0.000 2.524 339 A HA 0.568 4.881 4.320 -0.012 0.000 0.303 339 A C -1.105 175.883 177.584 -0.992 0.000 1.195 339 A CA 0.282 52.099 52.037 -0.368 0.000 0.651 339 A CB 0.264 19.091 19.000 -0.288 0.000 1.323 339 A HN 0.264 nan 8.150 nan 0.000 0.479 340 D N -1.509 118.385 120.400 -0.843 0.000 2.563 340 D HA 0.521 5.154 4.640 -0.012 0.000 0.256 340 D C -0.181 175.687 176.300 -0.720 0.000 1.400 340 D CA 0.788 54.171 54.000 -1.027 0.000 0.800 340 D CB 0.473 41.259 40.800 -0.023 0.000 1.145 340 D HN 1.177 nan 8.370 nan 0.000 0.501 341 A N 0.414 122.835 122.820 -0.666 0.000 2.459 341 A HA 0.632 4.945 4.320 -0.012 0.000 0.296 341 A C -1.798 175.798 177.584 0.020 0.000 1.039 341 A CA -0.902 51.065 52.037 -0.117 0.000 0.698 341 A CB 1.523 20.537 19.000 0.024 0.000 1.261 341 A HN 0.194 nan 8.150 nan 0.000 0.405 342 L N 2.458 123.844 121.223 0.272 0.000 2.307 342 L HA 0.745 5.078 4.340 -0.012 0.000 0.284 342 L C -0.954 175.974 176.870 0.096 0.000 1.023 342 L CA -0.672 54.325 54.840 0.261 0.000 0.810 342 L CB 1.382 43.611 42.059 0.283 0.000 1.231 342 L HN 0.664 nan 8.230 nan 0.000 0.423 343 L N 5.379 126.640 121.223 0.063 0.000 2.315 343 L HA 0.385 4.719 4.340 -0.012 0.000 0.283 343 L C -0.774 176.116 176.870 0.033 0.000 1.089 343 L CA 0.218 55.077 54.840 0.032 0.000 0.833 343 L CB 0.861 42.935 42.059 0.025 0.000 1.170 343 L HN 0.727 nan 8.230 nan 0.000 0.442 344 L N 6.120 127.361 121.223 0.029 0.000 2.265 344 L HA 0.417 4.750 4.340 -0.012 0.000 0.289 344 L C -0.513 176.383 176.870 0.043 0.000 1.033 344 L CA 0.049 54.904 54.840 0.024 0.000 0.814 344 L CB 0.409 42.474 42.059 0.011 0.000 1.203 344 L HN 0.548 nan 8.230 nan 0.000 0.423 345 K N 4.489 124.911 120.400 0.036 0.000 2.473 345 K HA 0.200 4.514 4.320 -0.012 0.000 0.246 345 K C 1.105 177.721 176.600 0.026 0.000 1.011 345 K CA -0.285 56.026 56.287 0.041 0.000 0.984 345 K CB 1.438 33.958 32.500 0.032 0.000 1.250 345 K HN 0.619 nan 8.250 nan 0.000 0.454 346 V N 0.362 120.297 119.914 0.035 0.000 2.370 346 V HA -0.360 3.753 4.120 -0.012 0.000 0.252 346 V C 1.879 177.966 176.094 -0.011 0.000 1.068 346 V CA 2.199 64.508 62.300 0.015 0.000 1.061 346 V CB -0.579 31.256 31.823 0.019 0.000 0.656 346 V HN 0.848 nan 8.190 nan 0.000 0.455 347 N N 0.600 119.293 118.700 -0.013 0.000 2.453 347 N HA -0.226 4.508 4.740 -0.012 0.000 0.183 347 N C 1.784 177.283 175.510 -0.019 0.000 1.041 347 N CA 1.876 54.910 53.050 -0.027 0.000 0.900 347 N CB -0.534 37.933 38.487 -0.033 0.000 0.961 347 N HN 0.736 nan 8.380 nan 0.000 0.443 348 Q N -0.232 119.563 119.800 -0.007 0.000 2.369 348 Q HA 0.145 4.478 4.340 -0.012 0.000 0.206 348 Q C 1.722 177.720 176.000 -0.004 0.000 0.963 348 Q CA 0.611 56.412 55.803 -0.003 0.000 0.894 348 Q CB 0.225 28.966 28.738 0.006 0.000 0.965 348 Q HN 0.489 nan 8.270 nan 0.000 0.475 349 I N -2.466 118.098 120.570 -0.009 0.000 3.616 349 I HA 0.116 4.280 4.170 -0.012 0.000 0.296 349 I C 1.057 177.164 176.117 -0.017 0.000 1.226 349 I CA 0.938 62.231 61.300 -0.011 0.000 1.394 349 I CB 0.728 38.720 38.000 -0.013 0.000 1.171 349 I HN 0.307 nan 8.210 nan 0.000 0.442 350 G N 1.132 109.917 108.800 -0.025 0.000 2.232 350 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.226 350 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.226 350 G C 0.479 175.358 174.900 -0.035 0.000 0.996 350 G CA 0.375 45.455 45.100 -0.032 0.000 0.626 350 G HN 0.596 nan 8.290 nan 0.000 0.509 351 T N -2.523 112.015 114.554 -0.027 0.000 2.883 351 T HA 0.665 5.008 4.350 -0.012 0.000 0.301 351 T C 0.911 175.600 174.700 -0.018 0.000 1.158 351 T CA 0.081 62.169 62.100 -0.021 0.000 1.007 351 T CB 1.976 70.846 68.868 0.003 0.000 1.186 351 T HN 0.992 nan 8.240 nan 0.000 0.499 352 L N 1.866 123.080 121.223 -0.014 0.000 2.027 352 L HA 0.111 4.444 4.340 -0.012 0.000 0.206 352 L C 2.584 179.475 176.870 0.034 0.000 1.074 352 L CA 2.043 56.893 54.840 0.018 0.000 0.745 352 L CB -1.296 40.789 42.059 0.043 0.000 0.898 352 L HN 0.854 nan 8.230 nan 0.000 0.433 353 S N -0.158 115.560 115.700 0.030 0.000 2.365 353 S HA -0.256 4.207 4.470 -0.012 0.000 0.225 353 S C 1.772 176.377 174.600 0.008 0.000 1.039 353 S CA 1.868 60.081 58.200 0.023 0.000 1.033 353 S CB -0.396 62.820 63.200 0.026 0.000 0.887 353 S HN 0.583 nan 8.310 nan 0.000 0.447 354 E N 0.790 120.992 120.200 0.003 0.000 2.106 354 E HA -0.058 4.285 4.350 -0.012 0.000 0.192 354 E C 2.315 178.905 176.600 -0.017 0.000 0.984 354 E CA 1.154 57.547 56.400 -0.011 0.000 0.806 354 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 354 E HN 0.300 nan 8.360 nan 0.000 0.458 355 S N 0.668 116.365 115.700 -0.004 0.000 2.368 355 S HA -0.123 4.340 4.470 -0.012 0.000 0.225 355 S C 2.011 176.605 174.600 -0.011 0.000 1.030 355 S CA 0.813 59.011 58.200 -0.003 0.000 0.999 355 S CB -0.146 63.070 63.200 0.028 0.000 0.844 355 S HN 0.192 nan 8.310 nan 0.000 0.459 356 I N 1.305 121.879 120.570 0.007 0.000 2.179 356 I HA -0.185 3.978 4.170 -0.012 0.000 0.242 356 I C 2.651 178.753 176.117 -0.024 0.000 1.088 356 I CA 1.114 62.418 61.300 0.005 0.000 1.357 356 I CB -0.275 37.740 38.000 0.024 0.000 1.051 356 I HN 0.189 nan 8.210 nan 0.000 0.409 357 K N 1.255 121.639 120.400 -0.027 0.000 2.063 357 K HA -0.216 4.097 4.320 -0.012 0.000 0.208 357 K C 2.163 178.713 176.600 -0.082 0.000 1.048 357 K CA 1.719 57.980 56.287 -0.044 0.000 0.928 357 K CB -0.148 32.328 32.500 -0.040 0.000 0.713 357 K HN 0.329 nan 8.250 nan 0.000 0.442 358 A N 0.879 123.645 122.820 -0.090 0.000 1.933 358 A HA -0.119 4.194 4.320 -0.012 0.000 0.218 358 A C 2.293 179.757 177.584 -0.200 0.000 1.175 358 A CA 1.988 53.947 52.037 -0.131 0.000 0.628 358 A CB -0.527 18.411 19.000 -0.103 0.000 0.814 358 A HN 0.440 nan 8.150 nan 0.000 0.444 359 A N -0.874 121.812 122.820 -0.222 0.000 1.897 359 A HA -0.153 4.160 4.320 -0.012 0.000 0.215 359 A C 2.118 179.389 177.584 -0.523 0.000 1.181 359 A CA 1.510 53.281 52.037 -0.445 0.000 0.620 359 A CB -0.558 18.231 19.000 -0.352 0.000 0.821 359 A HN 0.619 nan 8.150 nan 0.000 0.443 360 Q N -0.329 119.361 119.800 -0.184 0.000 2.061 360 Q HA -0.219 4.114 4.340 -0.012 0.000 0.204 360 Q C 1.556 177.526 176.000 -0.050 0.000 0.984 360 Q CA 1.675 57.475 55.803 -0.005 0.000 0.846 360 Q CB -0.263 28.486 28.738 0.019 0.000 0.902 360 Q HN 0.570 nan 8.270 nan 0.000 0.421 361 D N -0.302 120.021 120.400 -0.128 0.000 2.144 361 D HA -0.092 4.541 4.640 -0.012 0.000 0.199 361 D C 1.960 178.122 176.300 -0.231 0.000 0.984 361 D CA 1.063 54.965 54.000 -0.162 0.000 0.834 361 D CB -0.095 40.591 40.800 -0.191 0.000 0.955 361 D HN 0.068 nan 8.370 nan 0.000 0.465 362 S N -0.011 115.511 115.700 -0.296 0.000 2.371 362 S HA -0.070 4.394 4.470 -0.012 0.000 0.224 362 S C 1.708 176.271 174.600 -0.061 0.000 1.029 362 S CA 0.385 58.388 58.200 -0.329 0.000 0.978 362 S CB -0.210 62.819 63.200 -0.286 0.000 0.833 362 S HN 0.154 nan 8.310 nan 0.000 0.466 363 F N 2.105 122.052 119.950 -0.005 0.000 2.186 363 F HA 0.058 4.578 4.527 -0.012 0.000 0.299 363 F C 2.583 178.382 175.800 -0.001 0.000 1.090 363 F CA 0.119 58.135 58.000 0.027 0.000 1.307 363 F CB -1.266 37.739 39.000 0.008 0.000 1.019 363 F HN 0.180 nan 8.300 nan 0.000 0.489 364 A N -0.310 122.603 122.820 0.156 0.000 2.019 364 A HA 0.038 4.351 4.320 -0.012 0.000 0.219 364 A C 2.198 179.797 177.584 0.025 0.000 1.164 364 A CA 1.557 53.628 52.037 0.057 0.000 0.644 364 A CB -1.026 17.977 19.000 0.005 0.000 0.805 364 A HN 0.244 nan 8.150 nan 0.000 0.449 365 A N -1.943 120.874 122.820 -0.004 0.000 2.307 365 A HA 0.450 4.763 4.320 -0.012 0.000 0.218 365 A C 1.619 179.311 177.584 0.180 0.000 1.228 365 A CA 0.999 53.032 52.037 -0.007 0.000 0.857 365 A CB -0.849 18.012 19.000 -0.232 0.000 0.897 365 A HN 1.826 nan 8.150 nan 0.000 0.495 366 G N -2.328 106.605 108.800 0.222 0.000 2.143 366 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.249 366 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.249 366 G C -0.126 175.103 174.900 0.548 0.000 0.981 366 G CA 0.305 45.582 45.100 0.294 0.000 0.665 366 G HN 0.366 nan 8.290 nan 0.000 0.528 367 W N 0.174 121.593 121.300 0.199 0.000 2.298 367 W HA 0.683 5.336 4.660 -0.012 0.000 0.358 367 W C 0.968 177.555 176.519 0.113 0.000 1.241 367 W CA 0.046 57.493 57.345 0.170 0.000 1.385 367 W CB 0.719 30.220 29.460 0.069 0.000 1.225 367 W HN 0.420 nan 8.180 nan 0.000 0.654 368 G N -0.141 108.714 108.800 0.093 0.000 2.488 368 G HA2 0.583 4.536 3.960 -0.012 0.000 0.318 368 G HA3 0.583 4.536 3.960 -0.012 0.000 0.318 368 G C -1.792 173.192 174.900 0.140 0.000 1.188 368 G CA -0.644 44.447 45.100 -0.015 0.000 0.944 368 G HN 0.249 nan 8.290 nan 0.000 0.495 369 V N 1.003 121.001 119.914 0.140 0.000 2.524 369 V HA 0.367 4.480 4.120 -0.012 0.000 0.297 369 V C -0.275 175.865 176.094 0.077 0.000 1.035 369 V CA -0.462 61.864 62.300 0.044 0.000 0.867 369 V CB 1.641 33.358 31.823 -0.176 0.000 1.004 369 V HN 0.805 nan 8.190 nan 0.000 0.426 370 M N 5.639 125.260 119.600 0.034 0.000 2.055 370 M HA 0.491 4.964 4.480 -0.012 0.000 0.347 370 M C -0.810 175.503 176.300 0.022 0.000 1.123 370 M CA -0.447 54.856 55.300 0.006 0.000 1.035 370 M CB 1.069 33.609 32.600 -0.100 0.000 1.484 370 M HN 0.494 nan 8.290 nan 0.000 0.428 371 V N 3.842 123.786 119.914 0.050 0.000 2.585 371 V HA 0.139 4.252 4.120 -0.012 0.000 0.296 371 V C 0.291 176.421 176.094 0.061 0.000 1.035 371 V CA 0.198 62.535 62.300 0.062 0.000 1.084 371 V CB 1.069 32.938 31.823 0.077 0.000 0.953 371 V HN 0.890 nan 8.190 nan 0.000 0.483 372 S N 3.148 118.901 115.700 0.088 0.000 2.542 372 S HA 0.563 5.026 4.470 -0.012 0.000 0.293 372 S C -0.356 174.382 174.600 0.231 0.000 1.089 372 S CA -0.852 57.431 58.200 0.138 0.000 0.961 372 S CB 1.059 64.349 63.200 0.150 0.000 1.062 372 S HN 0.968 nan 8.310 nan 0.000 0.483 373 H N 1.849 120.950 119.070 0.051 0.000 2.408 373 H HA 0.683 5.232 4.556 -0.012 0.000 0.352 373 H C -0.029 175.322 175.328 0.039 0.000 1.607 373 H CA -1.115 54.963 56.048 0.050 0.000 1.445 373 H CB 0.425 30.216 29.762 0.048 0.000 1.664 373 H HN 0.308 nan 8.280 nan 0.000 0.605 374 R N -0.397 120.037 120.500 -0.110 0.000 2.902 374 R HA 0.139 4.472 4.340 -0.012 0.000 0.258 374 R C 1.177 177.283 176.300 -0.324 0.000 1.071 374 R CA -0.255 55.735 56.100 -0.184 0.000 1.024 374 R CB 1.481 31.738 30.300 -0.071 0.000 1.184 374 R HN 0.916 nan 8.270 nan 0.000 0.492 375 S N -0.612 114.953 115.700 -0.225 0.000 2.399 375 S HA -0.051 4.412 4.470 -0.012 0.000 0.231 375 S C 1.140 175.673 174.600 -0.111 0.000 1.022 375 S CA 0.775 58.864 58.200 -0.185 0.000 0.983 375 S CB -0.142 62.995 63.200 -0.105 0.000 0.803 375 S HN 0.703 nan 8.310 nan 0.000 0.480 376 G N 2.015 110.768 108.800 -0.078 0.000 2.696 376 G HA2 0.505 4.458 3.960 -0.012 0.000 0.329 376 G HA3 0.505 4.458 3.960 -0.012 0.000 0.329 376 G C -0.305 174.575 174.900 -0.033 0.000 0.973 376 G CA -0.432 44.642 45.100 -0.043 0.000 1.257 376 G HN 0.121 nan 8.290 nan 0.000 0.456 377 E N 0.387 120.579 120.200 -0.014 0.000 2.446 377 E HA 0.682 5.025 4.350 -0.012 0.000 0.251 377 E C 0.524 177.140 176.600 0.027 0.000 1.087 377 E CA -0.287 56.123 56.400 0.016 0.000 0.937 377 E CB 1.940 31.669 29.700 0.048 0.000 1.254 377 E HN 0.545 nan 8.360 nan 0.000 0.479 378 T N -2.781 111.799 114.554 0.042 0.000 2.778 378 T HA 0.207 4.550 4.350 -0.012 0.000 0.293 378 T C 0.614 175.348 174.700 0.057 0.000 1.144 378 T CA -0.666 61.461 62.100 0.045 0.000 1.010 378 T CB 1.028 69.916 68.868 0.034 0.000 1.325 378 T HN 0.382 nan 8.240 nan 0.000 0.515 379 E N 0.351 120.585 120.200 0.056 0.000 2.516 379 E HA -0.045 4.298 4.350 -0.012 0.000 0.199 379 E C 0.103 176.744 176.600 0.068 0.000 1.069 379 E CA 0.072 56.507 56.400 0.058 0.000 0.876 379 E CB -0.306 29.426 29.700 0.053 0.000 0.843 379 E HN 0.702 nan 8.360 nan 0.000 0.530 380 D N 2.219 122.664 120.400 0.076 0.000 2.390 380 D HA -0.021 4.612 4.640 -0.012 0.000 0.249 380 D C 0.404 176.776 176.300 0.121 0.000 1.144 380 D CA 0.474 54.534 54.000 0.100 0.000 0.880 380 D CB 1.206 42.065 40.800 0.098 0.000 1.182 380 D HN 0.097 nan 8.370 nan 0.000 0.451 381 T N 1.292 115.924 114.554 0.129 0.000 3.176 381 T HA 0.027 4.370 4.350 -0.012 0.000 0.263 381 T C 1.672 176.445 174.700 0.122 0.000 1.021 381 T CA -0.569 61.596 62.100 0.108 0.000 0.905 381 T CB -0.507 68.402 68.868 0.067 0.000 1.057 381 T HN 0.368 nan 8.240 nan 0.000 0.558 382 F N 3.282 123.263 119.950 0.053 0.000 2.085 382 F HA -0.192 4.328 4.527 -0.011 0.000 0.299 382 F C 1.892 177.727 175.800 0.057 0.000 1.096 382 F CA 2.139 60.173 58.000 0.058 0.000 1.227 382 F CB -0.329 38.702 39.000 0.052 0.000 0.983 382 F HN 0.374 nan 8.300 nan 0.000 0.482 383 I N -1.048 119.650 120.570 0.212 0.000 2.423 383 I HA -0.176 3.987 4.170 -0.012 0.000 0.254 383 I C 2.270 178.388 176.117 0.002 0.000 1.151 383 I CA 1.491 62.868 61.300 0.128 0.000 1.421 383 I CB -1.210 36.894 38.000 0.174 0.000 1.079 383 I HN 0.145 nan 8.210 nan 0.000 0.431 384 A N 1.724 124.528 122.820 -0.027 0.000 1.873 384 A HA -0.208 4.105 4.320 -0.012 0.000 0.215 384 A C 1.808 179.322 177.584 -0.117 0.000 1.186 384 A CA 2.217 54.212 52.037 -0.071 0.000 0.616 384 A CB -0.941 18.020 19.000 -0.064 0.000 0.823 384 A HN 0.524 nan 8.150 nan 0.000 0.442 385 D N -0.633 119.676 120.400 -0.151 0.000 2.144 385 D HA -0.100 4.533 4.640 -0.012 0.000 0.200 385 D C 1.785 177.991 176.300 -0.156 0.000 0.978 385 D CA 1.062 54.983 54.000 -0.132 0.000 0.833 385 D CB -0.154 40.544 40.800 -0.169 0.000 0.961 385 D HN 0.340 nan 8.370 nan 0.000 0.470 386 L N 0.325 121.380 121.223 -0.281 0.000 2.017 386 L HA -0.113 4.220 4.340 -0.012 0.000 0.208 386 L C 2.154 179.020 176.870 -0.006 0.000 1.073 386 L CA 1.307 56.055 54.840 -0.153 0.000 0.745 386 L CB -0.594 41.425 42.059 -0.067 0.000 0.894 386 L HN 0.012 nan 8.230 nan 0.000 0.432 387 V N -1.217 118.698 119.914 0.001 0.000 2.407 387 V HA -0.236 3.877 4.120 -0.012 0.000 0.248 387 V C 2.358 178.479 176.094 0.044 0.000 1.055 387 V CA 1.922 64.247 62.300 0.041 0.000 1.049 387 V CB -0.003 31.844 31.823 0.041 0.000 0.662 387 V HN 0.361 nan 8.190 nan 0.000 0.455 388 V N 0.523 120.438 119.914 0.002 0.000 2.323 388 V HA -0.054 4.059 4.120 -0.012 0.000 0.244 388 V C 2.712 178.885 176.094 0.132 0.000 1.041 388 V CA 1.948 64.258 62.300 0.016 0.000 1.025 388 V CB -1.323 30.422 31.823 -0.129 0.000 0.656 388 V HN 0.611 nan 8.190 nan 0.000 0.451 389 G N -0.426 108.456 108.800 0.136 0.000 2.432 389 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.219 389 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.219 389 G C 1.480 176.455 174.900 0.126 0.000 1.135 389 G CA 0.635 45.832 45.100 0.162 0.000 0.767 389 G HN 0.481 nan 8.290 nan 0.000 0.550 390 L N -1.052 120.250 121.223 0.131 0.000 2.558 390 L HA 0.271 4.604 4.340 -0.012 0.000 0.225 390 L C 1.599 178.586 176.870 0.194 0.000 1.128 390 L CA -0.079 54.877 54.840 0.195 0.000 0.868 390 L CB 0.103 42.297 42.059 0.226 0.000 1.006 390 L HN 0.228 nan 8.230 nan 0.000 0.454 391 R N 0.538 121.108 120.500 0.116 0.000 3.416 391 R HA -0.239 4.094 4.340 -0.012 0.000 0.263 391 R C 1.448 177.784 176.300 0.060 0.000 1.053 391 R CA 0.729 56.859 56.100 0.051 0.000 0.705 391 R CB -1.389 28.882 30.300 -0.047 0.000 1.124 391 R HN 0.487 nan 8.270 nan 0.000 0.444 392 T N -3.732 110.928 114.554 0.176 0.000 2.904 392 T HA 0.085 4.429 4.350 -0.012 0.000 0.267 392 T C 1.597 176.395 174.700 0.163 0.000 1.059 392 T CA 1.477 63.729 62.100 0.253 0.000 1.137 392 T CB 0.164 69.227 68.868 0.324 0.000 0.879 392 T HN 0.994 nan 8.240 nan 0.000 0.467 393 G N 1.248 110.123 108.800 0.124 0.000 2.179 393 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.260 393 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.260 393 G C -0.114 174.905 174.900 0.199 0.000 0.977 393 G CA 0.336 45.508 45.100 0.120 0.000 0.641 393 G HN 1.083 nan 8.290 nan 0.000 0.533 394 Q N -1.086 118.839 119.800 0.208 0.000 2.295 394 Q HA 0.778 5.111 4.340 -0.012 0.000 0.268 394 Q C -1.074 175.026 176.000 0.167 0.000 1.010 394 Q CA -1.104 54.847 55.803 0.247 0.000 0.856 394 Q CB 2.320 31.238 28.738 0.299 0.000 1.349 394 Q HN 0.703 nan 8.270 nan 0.000 0.412 395 I N 1.226 121.914 120.570 0.196 0.000 2.686 395 I HA 0.513 4.676 4.170 -0.012 0.000 0.295 395 I C -1.699 174.486 176.117 0.114 0.000 1.114 395 I CA -0.763 60.608 61.300 0.119 0.000 1.038 395 I CB 2.159 40.218 38.000 0.097 0.000 1.238 395 I HN 0.696 nan 8.210 nan 0.000 0.420 396 K N 5.010 125.410 120.400 0.000 0.000 2.449 396 K HA 0.361 4.674 4.320 -0.012 0.000 0.257 396 K C -0.729 175.641 176.600 -0.383 0.000 0.989 396 K CA -0.201 56.025 56.287 -0.102 0.000 0.916 396 K CB 1.403 33.850 32.500 -0.089 0.000 1.136 396 K HN 0.707 nan 8.250 nan 0.000 0.439 397 T N 2.271 116.564 114.554 -0.434 0.000 3.541 397 T HA 0.319 4.662 4.350 -0.012 0.000 0.309 397 T C -0.068 174.412 174.700 -0.367 0.000 0.973 397 T CA 0.446 62.215 62.100 -0.550 0.000 0.993 397 T CB -0.117 68.679 68.868 -0.121 0.000 1.206 397 T HN 0.994 nan 8.240 nan 0.000 0.489 398 G N 1.177 109.763 108.800 -0.358 0.000 2.655 398 G HA2 0.311 4.264 3.960 -0.012 0.000 0.680 398 G HA3 0.311 4.264 3.960 -0.012 0.000 0.680 398 G C 0.000 174.866 174.900 -0.058 0.000 1.302 398 G CA -0.445 44.661 45.100 0.010 0.000 0.872 398 G HN 0.836 nan 8.290 nan 0.000 0.540 399 A N 0.171 122.945 122.820 -0.076 0.000 2.310 399 A HA 0.757 5.070 4.320 -0.012 0.000 0.260 399 A C -1.399 175.979 177.584 -0.344 0.000 1.112 399 A CA -0.195 51.690 52.037 -0.252 0.000 0.804 399 A CB 0.276 19.104 19.000 -0.286 0.000 1.081 399 A HN 0.804 nan 8.150 nan 0.000 0.499 400 P HA 0.437 nan 4.420 nan 0.000 0.211 400 P C -0.852 176.197 177.300 -0.417 0.000 1.833 400 P CA 0.483 63.338 63.100 -0.409 0.000 0.938 400 P CB -0.079 31.397 31.700 -0.372 0.000 1.808 401 A N 0.848 123.479 122.820 -0.315 0.000 2.574 401 A HA 0.761 5.074 4.320 -0.012 0.000 0.297 401 A C -0.776 176.778 177.584 -0.051 0.000 1.062 401 A CA -0.726 51.228 52.037 -0.139 0.000 0.686 401 A CB 1.300 20.244 19.000 -0.095 0.000 1.285 401 A HN 0.160 nan 8.150 nan 0.000 0.403 402 R N 1.085 121.587 120.500 0.004 0.000 1.317 402 R HA -0.111 4.222 4.340 -0.012 0.000 0.418 402 R C 0.660 176.973 176.300 0.021 0.000 1.296 402 R CA 0.489 56.602 56.100 0.021 0.000 0.915 402 R CB -1.625 28.690 30.300 0.024 0.000 2.946 402 R HN 0.933 nan 8.270 nan 0.000 0.503 403 S N 1.686 117.403 115.700 0.029 0.000 2.440 403 S HA -0.227 4.236 4.470 -0.012 0.000 0.240 403 S C 1.706 176.331 174.600 0.041 0.000 1.014 403 S CA 1.590 59.810 58.200 0.033 0.000 0.980 403 S CB -0.119 63.101 63.200 0.034 0.000 0.775 403 S HN 0.776 nan 8.310 nan 0.000 0.499 404 E N 1.618 121.845 120.200 0.046 0.000 2.338 404 E HA -0.139 4.204 4.350 -0.012 0.000 0.197 404 E C 1.541 178.184 176.600 0.072 0.000 1.007 404 E CA 0.648 57.082 56.400 0.058 0.000 0.849 404 E CB -0.102 29.632 29.700 0.057 0.000 0.774 404 E HN 0.411 nan 8.360 nan 0.000 0.506 405 R N 0.194 120.730 120.500 0.059 0.000 2.062 405 R HA 0.161 4.494 4.340 -0.012 0.000 0.218 405 R C 2.471 178.792 176.300 0.035 0.000 1.161 405 R CA 0.087 56.220 56.100 0.055 0.000 0.994 405 R CB -0.958 29.360 30.300 0.031 0.000 0.888 405 R HN 0.153 nan 8.270 nan 0.000 0.442 406 L N 1.734 122.969 121.223 0.020 0.000 2.129 406 L HA -0.074 4.259 4.340 -0.012 0.000 0.212 406 L C 2.444 179.339 176.870 0.041 0.000 1.087 406 L CA 1.813 56.666 54.840 0.023 0.000 0.757 406 L CB -1.599 40.469 42.059 0.016 0.000 0.896 406 L HN 0.188 nan 8.230 nan 0.000 0.434 407 A N -0.545 122.301 122.820 0.044 0.000 1.948 407 A HA -0.257 4.056 4.320 -0.012 0.000 0.220 407 A C 2.385 179.997 177.584 0.047 0.000 1.177 407 A CA 1.906 53.971 52.037 0.047 0.000 0.636 407 A CB -0.321 18.710 19.000 0.051 0.000 0.815 407 A HN 0.276 nan 8.150 nan 0.000 0.449 408 K N -0.266 120.164 120.400 0.051 0.000 2.031 408 K HA 0.141 4.454 4.320 -0.012 0.000 0.205 408 K C 1.797 178.421 176.600 0.040 0.000 1.049 408 K CA 0.970 57.283 56.287 0.042 0.000 0.939 408 K CB -0.454 32.077 32.500 0.051 0.000 0.717 408 K HN 0.478 nan 8.250 nan 0.000 0.438 409 L N 1.021 122.292 121.223 0.081 0.000 2.046 409 L HA -0.226 4.107 4.340 -0.012 0.000 0.208 409 L C 1.728 178.695 176.870 0.162 0.000 1.077 409 L CA 1.098 56.040 54.840 0.171 0.000 0.747 409 L CB -0.514 41.630 42.059 0.141 0.000 0.896 409 L HN 0.247 nan 8.230 nan 0.000 0.432 410 N N -0.268 118.486 118.700 0.090 0.000 2.188 410 N HA -0.213 4.520 4.740 -0.012 0.000 0.184 410 N C 1.855 177.385 175.510 0.034 0.000 1.018 410 N CA 0.975 54.067 53.050 0.070 0.000 0.858 410 N CB -0.235 38.281 38.487 0.048 0.000 0.989 410 N HN 0.284 nan 8.380 nan 0.000 0.426 411 Q N 0.946 120.750 119.800 0.008 0.000 2.124 411 Q HA 0.037 4.370 4.340 -0.012 0.000 0.202 411 Q C 1.938 177.874 176.000 -0.107 0.000 0.977 411 Q CA 1.137 56.923 55.803 -0.028 0.000 0.850 411 Q CB -0.344 28.383 28.738 -0.018 0.000 0.901 411 Q HN 0.376 nan 8.270 nan 0.000 0.429 412 L N -0.526 120.591 121.223 -0.177 0.000 2.093 412 L HA -0.144 4.189 4.340 -0.012 0.000 0.208 412 L C 2.287 178.940 176.870 -0.362 0.000 1.085 412 L CA 0.801 55.372 54.840 -0.449 0.000 0.755 412 L CB -0.384 41.107 42.059 -0.947 0.000 0.904 412 L HN 0.278 nan 8.230 nan 0.000 0.435 413 L N -0.630 120.556 121.223 -0.062 0.000 2.083 413 L HA -0.216 4.117 4.340 -0.012 0.000 0.209 413 L C 2.849 179.713 176.870 -0.011 0.000 1.083 413 L CA 1.309 56.199 54.840 0.084 0.000 0.752 413 L CB -0.418 41.721 42.059 0.134 0.000 0.899 413 L HN 0.239 nan 8.230 nan 0.000 0.433 414 R N -0.126 120.351 120.500 -0.038 0.000 2.075 414 R HA -0.101 4.232 4.340 -0.012 0.000 0.232 414 R C 2.264 178.515 176.300 -0.082 0.000 1.126 414 R CA 1.207 57.285 56.100 -0.036 0.000 0.963 414 R CB -0.381 29.912 30.300 -0.011 0.000 0.858 414 R HN 0.319 nan 8.270 nan 0.000 0.435 415 I N 0.997 121.464 120.570 -0.173 0.000 2.179 415 I HA -0.288 3.875 4.170 -0.012 0.000 0.242 415 I C 2.692 178.632 176.117 -0.294 0.000 1.088 415 I CA 1.427 62.529 61.300 -0.330 0.000 1.357 415 I CB -0.330 37.351 38.000 -0.532 0.000 1.051 415 I HN 0.286 nan 8.210 nan 0.000 0.409 416 E N 1.135 121.200 120.200 -0.224 0.000 2.058 416 E HA -0.327 4.016 4.350 -0.012 0.000 0.194 416 E C 2.144 178.704 176.600 -0.066 0.000 0.997 416 E CA 1.855 58.180 56.400 -0.124 0.000 0.801 416 E CB -0.122 29.559 29.700 -0.031 0.000 0.746 416 E HN 0.496 nan 8.360 nan 0.000 0.450 417 E N 0.464 120.638 120.200 -0.044 0.000 2.077 417 E HA -0.280 4.063 4.350 -0.012 0.000 0.193 417 E C 2.092 178.679 176.600 -0.021 0.000 0.989 417 E CA 1.424 57.812 56.400 -0.019 0.000 0.800 417 E CB -0.144 29.554 29.700 -0.004 0.000 0.746 417 E HN 0.375 nan 8.360 nan 0.000 0.452 418 E N 0.364 120.543 120.200 -0.034 0.000 2.110 418 E HA -0.174 4.169 4.350 -0.012 0.000 0.193 418 E C 2.278 178.867 176.600 -0.017 0.000 0.988 418 E CA 0.927 57.321 56.400 -0.010 0.000 0.804 418 E CB -0.048 29.666 29.700 0.023 0.000 0.745 418 E HN 0.362 nan 8.360 nan 0.000 0.458 419 L N -0.012 121.168 121.223 -0.072 0.000 2.217 419 L HA 0.031 4.364 4.340 -0.012 0.000 0.211 419 L C 1.813 178.680 176.870 -0.005 0.000 1.107 419 L CA 0.470 55.270 54.840 -0.067 0.000 0.783 419 L CB -0.797 41.159 42.059 -0.172 0.000 0.919 419 L HN 0.442 nan 8.230 nan 0.000 0.442 420 G N 0.751 109.548 108.800 -0.004 0.000 2.660 420 G HA2 -0.439 3.514 3.960 -0.012 0.000 0.321 420 G HA3 -0.439 3.514 3.960 -0.012 0.000 0.321 420 G C 0.614 175.533 174.900 0.032 0.000 1.246 420 G CA 0.667 45.776 45.100 0.016 0.000 1.000 420 G HN 0.283 nan 8.290 nan 0.000 0.550 421 D N 0.787 121.210 120.400 0.039 0.000 2.264 421 D HA -0.032 4.601 4.640 -0.012 0.000 0.208 421 D C 2.049 178.388 176.300 0.065 0.000 0.966 421 D CA 1.024 55.052 54.000 0.048 0.000 0.864 421 D CB -0.294 40.531 40.800 0.042 0.000 0.933 421 D HN 0.332 nan 8.370 nan 0.000 0.499 422 N N -0.247 118.501 118.700 0.080 0.000 2.501 422 N HA 0.084 4.817 4.740 -0.012 0.000 0.195 422 N C -0.698 174.912 175.510 0.167 0.000 1.213 422 N CA -0.019 53.109 53.050 0.129 0.000 0.864 422 N CB 0.215 38.801 38.487 0.165 0.000 0.999 422 N HN 0.028 nan 8.380 nan 0.000 0.454 423 A N -0.898 121.990 122.820 0.113 0.000 2.566 423 A HA 0.717 5.030 4.320 -0.012 0.000 0.292 423 A C -1.094 176.555 177.584 0.109 0.000 1.112 423 A CA -0.588 51.523 52.037 0.124 0.000 0.707 423 A CB 1.353 20.390 19.000 0.063 0.000 1.302 423 A HN 0.180 nan 8.150 nan 0.000 0.409 424 V N -1.844 118.142 119.914 0.121 0.000 3.007 424 V HA 0.839 4.952 4.120 -0.012 0.000 0.311 424 V C -0.992 175.217 176.094 0.192 0.000 1.120 424 V CA -0.836 61.548 62.300 0.140 0.000 0.980 424 V CB 1.633 33.516 31.823 0.100 0.000 1.033 424 V HN 1.263 nan 8.190 nan 0.000 0.429 425 F N 3.987 123.982 119.950 0.075 0.000 2.424 425 F HA 0.745 5.268 4.527 -0.008 0.000 0.356 425 F C 1.302 177.163 175.800 0.102 0.000 1.110 425 F CA -0.029 58.032 58.000 0.100 0.000 1.161 425 F CB 1.454 40.514 39.000 0.099 0.000 1.115 425 F HN 0.934 nan 8.300 nan 0.000 0.507 426 A N 5.263 127.800 122.820 -0.472 0.000 1.948 426 A HA 0.108 4.421 4.320 -0.012 0.000 0.220 426 A C 2.069 179.400 177.584 -0.422 0.000 1.177 426 A CA 1.679 53.502 52.037 -0.356 0.000 0.636 426 A CB -1.618 17.271 19.000 -0.186 0.000 0.815 426 A HN 1.682 nan 8.150 nan 0.000 0.449 427 G N -0.844 107.353 108.800 -1.005 0.000 2.634 427 G HA2 -0.387 3.566 3.960 -0.012 0.000 0.309 427 G HA3 -0.387 3.566 3.960 -0.012 0.000 0.309 427 G C 0.735 175.651 174.900 0.025 0.000 1.265 427 G CA 0.542 45.449 45.100 -0.321 0.000 0.998 427 G HN 0.425 nan 8.290 nan 0.000 0.551 428 E N 1.506 121.768 120.200 0.104 0.000 2.338 428 E HA -0.060 4.283 4.350 -0.012 0.000 0.197 428 E C 1.420 178.066 176.600 0.076 0.000 1.007 428 E CA 0.854 57.356 56.400 0.170 0.000 0.849 428 E CB -0.175 29.587 29.700 0.103 0.000 0.774 428 E HN 0.435 nan 8.360 nan 0.000 0.506 429 N N 0.981 119.686 118.700 0.008 0.000 2.378 429 N HA 0.011 4.744 4.740 -0.012 0.000 0.243 429 N C 1.051 176.485 175.510 -0.128 0.000 1.137 429 N CA -0.097 52.892 53.050 -0.101 0.000 0.862 429 N CB -0.303 38.161 38.487 -0.038 0.000 1.116 429 N HN 0.220 nan 8.380 nan 0.000 0.499 430 F N 0.199 120.143 119.950 -0.011 0.000 2.171 430 F HA -0.121 4.400 4.527 -0.010 0.000 0.300 430 F C 2.327 178.154 175.800 0.044 0.000 1.090 430 F CA 1.009 59.017 58.000 0.014 0.000 1.293 430 F CB -0.835 38.215 39.000 0.085 0.000 1.013 430 F HN 0.156 nan 8.300 nan 0.000 0.486 431 H N -0.145 118.371 119.070 -0.923 0.000 2.353 431 H HA -0.175 4.374 4.556 -0.012 0.000 0.298 431 H C 0.603 175.684 175.328 -0.412 0.000 1.103 431 H CA 2.425 58.103 56.048 -0.616 0.000 1.293 431 H CB -0.521 28.760 29.762 -0.802 0.000 1.372 431 H HN 0.562 nan 8.280 nan 0.000 0.501 432 H N -1.033 117.936 119.070 -0.167 0.000 2.490 432 H HA 0.227 4.776 4.556 -0.011 0.000 0.285 432 H C 1.719 176.976 175.328 -0.118 0.000 1.127 432 H CA -0.015 55.948 56.048 -0.142 0.000 0.993 432 H CB 0.716 30.428 29.762 -0.082 0.000 1.653 432 H HN 0.501 nan 8.280 nan 0.000 0.557 433 G N 1.023 109.828 108.800 0.009 0.000 2.475 433 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.220 433 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.220 433 G C 1.601 176.443 174.900 -0.097 0.000 1.125 433 G CA 1.304 46.396 45.100 -0.013 0.000 0.755 433 G HN 0.597 nan 8.290 nan 0.000 0.565 434 D N 0.546 120.811 120.400 -0.225 0.000 2.219 434 D HA -0.071 4.562 4.640 -0.012 0.000 0.205 434 D C 1.901 178.014 176.300 -0.311 0.000 0.970 434 D CA 0.886 54.610 54.000 -0.460 0.000 0.851 434 D CB -0.267 39.779 40.800 -1.256 0.000 0.943 434 D HN 0.318 nan 8.370 nan 0.000 0.488 435 K N -0.591 119.689 120.400 -0.201 0.000 2.374 435 K HA 0.185 4.498 4.320 -0.012 0.000 0.196 435 K C 0.692 177.236 176.600 -0.093 0.000 1.023 435 K CA -0.537 55.659 56.287 -0.151 0.000 1.103 435 K CB 0.419 32.820 32.500 -0.164 0.000 0.848 435 K HN -0.018 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.181 121.223 -0.070 0.000 2.949 436 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 436 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 436 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502