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 2one_1_B 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 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 V N 2.617 122.564 119.914 0.055 0.000 2.439 2 V HA 0.339 4.459 4.120 -0.001 0.000 0.271 2 V C 1.495 177.644 176.094 0.093 0.000 1.040 2 V CA 0.923 63.296 62.300 0.121 0.000 1.002 2 V CB 0.500 32.468 31.823 0.243 0.000 1.000 2 V HN 1.302 nan 8.190 nan 0.000 0.477 3 S N 3.242 118.997 115.700 0.091 0.000 2.475 3 S HA 0.175 4.644 4.470 -0.001 0.000 0.224 3 S C 0.545 175.191 174.600 0.077 0.000 1.042 3 S CA -0.187 58.053 58.200 0.065 0.000 0.935 3 S CB 0.301 63.529 63.200 0.045 0.000 0.801 3 S HN 0.738 nan 8.310 nan 0.000 0.509 4 K N 0.662 121.118 120.400 0.093 0.000 2.551 4 K HA 0.649 4.968 4.320 -0.001 0.000 0.269 4 K C -1.794 174.873 176.600 0.113 0.000 0.949 4 K CA -0.805 55.540 56.287 0.097 0.000 0.849 4 K CB 1.539 34.082 32.500 0.072 0.000 1.411 4 K HN 0.046 nan 8.250 nan 0.000 0.432 5 V N 1.746 121.729 119.914 0.115 0.000 2.540 5 V HA 0.571 4.690 4.120 -0.001 0.000 0.302 5 V C -1.487 174.695 176.094 0.147 0.000 1.035 5 V CA -0.780 61.564 62.300 0.074 0.000 0.873 5 V CB 1.137 32.949 31.823 -0.018 0.000 0.992 5 V HN 0.826 nan 8.190 nan 0.000 0.428 6 Y N 2.830 123.115 120.300 -0.025 0.000 2.519 6 Y HA 0.799 5.349 4.550 -0.001 0.000 0.336 6 Y C -0.515 175.364 175.900 -0.034 0.000 1.089 6 Y CA -0.553 57.534 58.100 -0.022 0.000 1.025 6 Y CB 2.010 40.462 38.460 -0.014 0.000 1.318 6 Y HN 0.882 nan 8.280 nan 0.000 0.452 7 A N 5.573 127.828 122.820 -0.942 0.000 2.454 7 A HA 0.987 5.307 4.320 -0.001 0.000 0.302 7 A C -1.306 175.760 177.584 -0.864 0.000 1.079 7 A CA -0.858 50.787 52.037 -0.655 0.000 0.731 7 A CB 1.875 20.661 19.000 -0.357 0.000 1.299 7 A HN 0.923 nan 8.150 nan 0.000 0.413 8 R N -0.450 119.805 120.500 -0.408 0.000 2.831 8 R HA 0.783 5.122 4.340 -0.001 0.000 0.266 8 R C -0.793 175.397 176.300 -0.184 0.000 1.051 8 R CA -0.318 55.638 56.100 -0.241 0.000 0.943 8 R CB 1.365 31.639 30.300 -0.045 0.000 1.228 8 R HN 0.772 nan 8.270 nan 0.000 0.467 9 S N 0.832 116.438 115.700 -0.157 0.000 2.429 9 S HA 0.551 5.020 4.470 -0.001 0.000 0.302 9 S C 0.056 174.528 174.600 -0.213 0.000 1.115 9 S CA -0.363 57.693 58.200 -0.240 0.000 1.095 9 S CB 0.839 63.854 63.200 -0.308 0.000 0.987 9 S HN 0.683 nan 8.310 nan 0.000 0.474 10 V N 3.256 123.029 119.914 -0.236 0.000 3.182 10 V HA 0.766 4.886 4.120 -0.001 0.000 0.311 10 V C -1.536 174.365 176.094 -0.322 0.000 1.221 10 V CA -1.082 61.129 62.300 -0.149 0.000 1.060 10 V CB 0.624 32.439 31.823 -0.014 0.000 1.164 10 V HN 0.805 nan 8.190 nan 0.000 0.466 11 Y N 0.807 121.079 120.300 -0.047 0.000 2.457 11 Y HA 0.649 5.199 4.550 -0.001 0.000 0.333 11 Y C 0.205 176.084 175.900 -0.036 0.000 1.119 11 Y CA -0.437 57.634 58.100 -0.048 0.000 1.143 11 Y CB 1.282 39.739 38.460 -0.004 0.000 1.230 11 Y HN 0.966 nan 8.280 nan 0.000 0.469 12 D N -1.253 119.216 120.400 0.115 0.000 2.529 12 D HA 0.122 4.761 4.640 -0.001 0.000 0.273 12 D C 0.895 177.243 176.300 0.080 0.000 1.197 12 D CA -0.388 53.648 54.000 0.060 0.000 1.070 12 D CB 0.561 41.364 40.800 0.006 0.000 1.134 12 D HN 0.434 nan 8.370 nan 0.000 0.590 13 S N -0.924 114.803 115.700 0.046 0.000 2.469 13 S HA -0.131 4.339 4.470 -0.001 0.000 0.238 13 S C 1.453 176.073 174.600 0.033 0.000 0.998 13 S CA 0.435 58.657 58.200 0.037 0.000 0.957 13 S CB -0.395 62.820 63.200 0.026 0.000 0.764 13 S HN 0.484 nan 8.310 nan 0.000 0.514 14 R N 0.724 121.246 120.500 0.037 0.000 2.300 14 R HA 0.240 4.579 4.340 -0.001 0.000 0.199 14 R C 1.331 177.673 176.300 0.070 0.000 0.920 14 R CA 0.470 56.593 56.100 0.038 0.000 1.046 14 R CB -0.080 30.237 30.300 0.029 0.000 0.984 14 R HN 0.578 nan 8.270 nan 0.000 0.493 15 G N 1.784 110.651 108.800 0.111 0.000 2.137 15 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.237 15 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.237 15 G C -0.399 174.688 174.900 0.312 0.000 1.002 15 G CA -0.322 44.883 45.100 0.174 0.000 0.702 15 G HN 0.239 nan 8.290 nan 0.000 0.515 16 N N 0.824 119.646 118.700 0.203 0.000 2.417 16 N HA 0.551 5.291 4.740 -0.001 0.000 0.300 16 N C -2.790 172.643 175.510 -0.129 0.000 1.102 16 N CA -1.456 51.637 53.050 0.072 0.000 0.886 16 N CB 1.986 40.473 38.487 0.000 0.000 1.203 16 N HN 0.018 nan 8.380 nan 0.000 0.496 17 P HA 0.157 nan 4.420 nan 0.000 0.271 17 P C -0.206 176.813 177.300 -0.469 0.000 1.216 17 P CA 0.073 62.694 63.100 -0.799 0.000 0.776 17 P CB 0.807 31.719 31.700 -1.314 0.000 0.881 18 T N 0.859 115.164 114.554 -0.415 0.000 2.787 18 T HA 0.418 4.768 4.350 -0.001 0.000 0.297 18 T C -1.265 173.287 174.700 -0.246 0.000 1.221 18 T CA -0.606 61.339 62.100 -0.260 0.000 1.006 18 T CB 0.868 69.639 68.868 -0.162 0.000 1.328 18 T HN -0.021 nan 8.240 nan 0.000 0.509 19 V N 2.709 122.511 119.914 -0.186 0.000 2.432 19 V HA 0.524 4.644 4.120 -0.001 0.000 0.275 19 V C 0.166 176.184 176.094 -0.126 0.000 1.043 19 V CA -0.438 61.762 62.300 -0.165 0.000 0.925 19 V CB 1.153 32.886 31.823 -0.150 0.000 0.985 19 V HN 0.838 nan 8.190 nan 0.000 0.466 20 E N 3.931 124.058 120.200 -0.121 0.000 2.176 20 E HA 0.603 4.952 4.350 -0.001 0.000 0.267 20 E C -1.617 174.926 176.600 -0.095 0.000 0.893 20 E CA -0.530 55.823 56.400 -0.079 0.000 0.761 20 E CB 2.045 31.721 29.700 -0.040 0.000 1.133 20 E HN 0.479 nan 8.360 nan 0.000 0.409 21 V N 4.127 123.999 119.914 -0.071 0.000 2.483 21 V HA 0.331 4.450 4.120 -0.001 0.000 0.295 21 V C -0.354 175.744 176.094 0.005 0.000 1.035 21 V CA -0.618 61.644 62.300 -0.064 0.000 0.896 21 V CB 1.662 33.431 31.823 -0.089 0.000 0.986 21 V HN 0.749 nan 8.190 nan 0.000 0.447 22 E N 3.968 124.198 120.200 0.049 0.000 2.165 22 E HA 0.481 4.830 4.350 -0.001 0.000 0.266 22 E C -1.362 175.291 176.600 0.087 0.000 0.889 22 E CA -0.587 55.866 56.400 0.088 0.000 0.756 22 E CB 2.014 31.794 29.700 0.135 0.000 1.131 22 E HN 0.373 nan 8.360 nan 0.000 0.411 23 L N 3.312 124.594 121.223 0.099 0.000 2.298 23 L HA 0.371 4.710 4.340 -0.001 0.000 0.284 23 L C -0.512 176.464 176.870 0.177 0.000 1.013 23 L CA -0.193 54.723 54.840 0.127 0.000 0.824 23 L CB 1.683 43.823 42.059 0.135 0.000 1.221 23 L HN 0.565 nan 8.230 nan 0.000 0.418 24 T N 2.635 117.271 114.554 0.137 0.000 2.795 24 T HA 0.551 4.900 4.350 -0.001 0.000 0.282 24 T C 0.433 175.231 174.700 0.162 0.000 0.980 24 T CA -0.313 61.858 62.100 0.117 0.000 1.012 24 T CB 1.560 70.460 68.868 0.053 0.000 0.936 24 T HN 0.772 nan 8.240 nan 0.000 0.457 25 T N -0.642 114.035 114.554 0.205 0.000 2.645 25 T HA 0.399 4.749 4.350 -0.001 0.000 0.273 25 T C 1.059 175.835 174.700 0.127 0.000 0.960 25 T CA -0.771 61.430 62.100 0.168 0.000 1.051 25 T CB 1.189 70.172 68.868 0.190 0.000 1.366 25 T HN 0.401 nan 8.240 nan 0.000 0.536 26 E N 0.528 120.785 120.200 0.096 0.000 2.418 26 E HA -0.031 4.319 4.350 -0.001 0.000 0.197 26 E C 1.106 177.761 176.600 0.093 0.000 1.026 26 E CA 0.637 57.078 56.400 0.069 0.000 0.862 26 E CB -0.211 29.514 29.700 0.041 0.000 0.799 26 E HN 0.663 nan 8.360 nan 0.000 0.518 27 K N 0.606 121.108 120.400 0.170 0.000 2.356 27 K HA 0.269 4.589 4.320 -0.001 0.000 0.195 27 K C 1.049 177.776 176.600 0.213 0.000 1.037 27 K CA 0.724 57.136 56.287 0.209 0.000 1.014 27 K CB 1.211 33.852 32.500 0.236 0.000 0.815 27 K HN 0.253 nan 8.250 nan 0.000 0.507 28 G N 0.322 109.209 108.800 0.145 0.000 2.373 28 G HA2 0.042 4.002 3.960 -0.001 0.000 0.250 28 G HA3 0.042 4.002 3.960 -0.001 0.000 0.250 28 G C -1.745 172.939 174.900 -0.361 0.000 1.304 28 G CA -0.807 44.188 45.100 -0.174 0.000 0.948 28 G HN -0.132 nan 8.290 nan 0.000 0.474 29 V N 0.904 120.419 119.914 -0.666 0.000 2.378 29 V HA 0.658 4.777 4.120 -0.001 0.000 0.288 29 V C -1.050 174.500 176.094 -0.906 0.000 1.016 29 V CA -0.483 61.497 62.300 -0.534 0.000 0.840 29 V CB 0.907 32.577 31.823 -0.255 0.000 0.994 29 V HN 0.514 nan 8.190 nan 0.000 0.431 30 F N 4.755 124.720 119.950 0.026 0.000 2.427 30 F HA 0.727 5.254 4.527 -0.001 0.000 0.346 30 F C 0.559 176.378 175.800 0.032 0.000 1.120 30 F CA -0.712 57.306 58.000 0.031 0.000 1.033 30 F CB 1.388 40.406 39.000 0.031 0.000 1.126 30 F HN 0.516 nan 8.300 nan 0.000 0.462 31 R N 0.743 121.318 120.500 0.125 0.000 2.892 31 R HA 0.891 5.231 4.340 -0.001 0.000 0.265 31 R C -1.267 175.090 176.300 0.095 0.000 1.025 31 R CA -0.800 55.353 56.100 0.087 0.000 0.982 31 R CB 2.002 32.332 30.300 0.049 0.000 1.185 31 R HN 0.517 nan 8.270 nan 0.000 0.484 32 S N 1.020 116.747 115.700 0.045 0.000 2.536 32 S HA 0.582 5.052 4.470 -0.001 0.000 0.287 32 S C -0.714 173.880 174.600 -0.011 0.000 1.101 32 S CA -0.788 57.421 58.200 0.014 0.000 0.950 32 S CB 1.218 64.386 63.200 -0.053 0.000 1.056 32 S HN 0.494 nan 8.310 nan 0.000 0.481 33 I N 2.343 122.909 120.570 -0.007 0.000 2.436 33 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 33 I C -0.688 175.403 176.117 -0.042 0.000 1.010 33 I CA -1.050 60.236 61.300 -0.023 0.000 1.098 33 I CB 1.811 39.811 38.000 -0.000 0.000 1.266 33 I HN 0.210 nan 8.210 nan 0.000 0.434 34 V N 7.498 127.371 119.914 -0.067 0.000 2.546 34 V HA 0.297 4.417 4.120 -0.001 0.000 0.284 34 V C -1.781 174.280 176.094 -0.056 0.000 1.050 34 V CA -1.269 60.986 62.300 -0.074 0.000 0.981 34 V CB 0.860 32.629 31.823 -0.091 0.000 0.990 34 V HN 0.609 nan 8.190 nan 0.000 0.474 35 P HA 0.311 nan 4.420 nan 0.000 0.297 35 P C -0.645 176.626 177.300 -0.048 0.000 1.303 35 P CA -0.472 62.609 63.100 -0.032 0.000 0.753 35 P CB 0.857 32.548 31.700 -0.015 0.000 1.281 36 S N -1.492 114.179 115.700 -0.048 0.000 2.626 36 S HA 0.557 5.026 4.470 -0.001 0.000 0.275 36 S C -0.210 174.360 174.600 -0.051 0.000 1.175 36 S CA -0.614 57.556 58.200 -0.051 0.000 0.982 36 S CB -0.015 63.151 63.200 -0.057 0.000 1.093 36 S HN 0.634 nan 8.310 nan 0.000 0.472 37 G N 2.058 110.831 108.800 -0.046 0.000 2.634 37 G HA2 0.569 4.529 3.960 -0.001 0.000 0.255 37 G HA3 0.569 4.529 3.960 -0.001 0.000 0.255 37 G C 0.862 175.745 174.900 -0.027 0.000 1.205 37 G CA -0.080 44.993 45.100 -0.045 0.000 0.884 37 G HN 1.256 nan 8.290 nan 0.000 0.549 38 A N -0.285 122.527 122.820 -0.013 0.000 2.026 38 A HA 0.338 4.658 4.320 -0.001 0.000 0.201 38 A C 2.363 179.959 177.584 0.021 0.000 1.318 38 A CA 1.391 53.436 52.037 0.014 0.000 0.857 38 A CB -0.211 18.813 19.000 0.039 0.000 0.939 38 A HN 0.531 nan 8.150 nan 0.000 0.476 39 S N -0.846 114.864 115.700 0.016 0.000 2.331 39 S HA 0.229 4.698 4.470 -0.001 0.000 0.208 39 S C 0.543 175.135 174.600 -0.014 0.000 1.032 39 S CA 1.339 59.541 58.200 0.004 0.000 0.991 39 S CB -0.242 62.956 63.200 -0.003 0.000 0.980 39 S HN 0.727 nan 8.310 nan 0.000 0.433 40 T N -0.419 114.122 114.554 -0.020 0.000 0.541 40 T HA 0.113 4.462 4.350 -0.001 0.000 0.774 40 T C -0.362 174.313 174.700 -0.042 0.000 0.992 40 T CA 0.249 62.331 62.100 -0.030 0.000 4.077 40 T CB -1.001 67.847 68.868 -0.032 0.000 2.303 40 T HN 0.768 nan 8.240 nan 0.000 0.398 41 G N -0.336 108.433 108.800 -0.052 0.000 2.638 41 G HA2 0.590 4.549 3.960 -0.001 0.000 0.302 41 G HA3 0.590 4.549 3.960 -0.001 0.000 0.302 41 G C 0.841 175.649 174.900 -0.153 0.000 1.365 41 G CA -0.200 44.854 45.100 -0.077 0.000 0.987 41 G HN 1.018 nan 8.290 nan 0.000 0.495 42 V N 0.868 120.595 119.914 -0.313 0.000 2.469 42 V HA -0.185 3.935 4.120 -0.001 0.000 0.251 42 V C 1.872 177.713 176.094 -0.421 0.000 1.064 42 V CA 1.948 63.998 62.300 -0.417 0.000 1.066 42 V CB -1.112 30.353 31.823 -0.597 0.000 0.667 42 V HN 0.805 nan 8.190 nan 0.000 0.461 43 H N -0.857 118.207 119.070 -0.011 0.000 2.533 43 H HA 0.258 4.814 4.556 -0.001 0.000 0.271 43 H C 0.847 176.166 175.328 -0.014 0.000 1.000 43 H CA -0.272 55.771 56.048 -0.008 0.000 1.149 43 H CB -0.018 29.742 29.762 -0.004 0.000 1.375 43 H HN 0.510 nan 8.280 nan 0.000 0.582 44 E N 1.384 121.598 120.200 0.023 0.000 2.392 44 E HA 0.265 4.615 4.350 -0.001 0.000 0.264 44 E C 0.183 176.784 176.600 0.002 0.000 1.024 44 E CA -0.417 55.988 56.400 0.009 0.000 0.903 44 E CB 0.861 30.551 29.700 -0.017 0.000 0.963 44 E HN 0.401 nan 8.360 nan 0.000 0.432 45 A N 2.996 125.815 122.820 -0.001 0.000 2.520 45 A HA 0.032 4.351 4.320 -0.001 0.000 0.235 45 A C -0.226 177.345 177.584 -0.021 0.000 1.065 45 A CA -0.154 51.877 52.037 -0.011 0.000 0.764 45 A CB 0.116 19.107 19.000 -0.016 0.000 1.002 45 A HN 0.472 nan 8.150 nan 0.000 0.502 46 L N 1.549 122.758 121.223 -0.023 0.000 2.281 46 L HA 0.434 4.773 4.340 -0.001 0.000 0.285 46 L C 0.311 177.160 176.870 -0.035 0.000 1.074 46 L CA -0.099 54.723 54.840 -0.029 0.000 0.817 46 L CB 0.868 42.911 42.059 -0.026 0.000 1.168 46 L HN 0.772 nan 8.230 nan 0.000 0.434 47 E N 5.356 125.532 120.200 -0.039 0.000 2.259 47 E HA 0.210 4.560 4.350 -0.001 0.000 0.281 47 E C -0.716 175.857 176.600 -0.045 0.000 1.037 47 E CA -0.415 55.956 56.400 -0.047 0.000 0.854 47 E CB 0.913 30.584 29.700 -0.049 0.000 1.051 47 E HN 0.813 nan 8.360 nan 0.000 0.409 48 M N 5.218 124.789 119.600 -0.047 0.000 2.144 48 M HA 0.306 4.786 4.480 -0.001 0.000 0.356 48 M C -0.870 175.405 176.300 -0.042 0.000 1.217 48 M CA -0.346 54.930 55.300 -0.040 0.000 1.087 48 M CB 0.476 33.059 32.600 -0.029 0.000 1.609 48 M HN 0.434 nan 8.290 nan 0.000 0.467 49 R N 2.908 123.387 120.500 -0.035 0.000 2.854 49 R HA 0.299 4.638 4.340 -0.001 0.000 0.271 49 R C -0.329 175.969 176.300 -0.003 0.000 0.994 49 R CA -0.694 55.389 56.100 -0.029 0.000 0.945 49 R CB 1.438 31.721 30.300 -0.028 0.000 1.194 49 R HN 0.693 nan 8.270 nan 0.000 0.476 50 D N 0.253 120.675 120.400 0.036 0.000 2.162 50 D HA 0.039 4.679 4.640 -0.001 0.000 0.203 50 D C 0.995 177.318 176.300 0.038 0.000 0.967 50 D CA 1.520 55.567 54.000 0.078 0.000 0.840 50 D CB 0.100 41.015 40.800 0.192 0.000 0.972 50 D HN 0.909 nan 8.370 nan 0.000 0.482 51 G N 1.243 110.073 108.800 0.050 0.000 2.176 51 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 51 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 51 G C -0.197 174.737 174.900 0.056 0.000 1.024 51 G CA 0.215 45.339 45.100 0.039 0.000 0.755 51 G HN 0.309 nan 8.290 nan 0.000 0.507 52 D N 0.505 120.962 120.400 0.095 0.000 2.422 52 D HA 0.402 5.042 4.640 -0.001 0.000 0.227 52 D C 1.736 178.087 176.300 0.086 0.000 1.190 52 D CA -0.628 53.428 54.000 0.093 0.000 0.905 52 D CB 0.592 41.467 40.800 0.126 0.000 1.034 52 D HN 0.304 nan 8.370 nan 0.000 0.507 53 K N 0.760 121.194 120.400 0.057 0.000 2.442 53 K HA -0.139 4.180 4.320 -0.001 0.000 0.198 53 K C 1.564 178.182 176.600 0.031 0.000 1.044 53 K CA 0.856 57.172 56.287 0.047 0.000 0.948 53 K CB -0.671 31.849 32.500 0.033 0.000 0.762 53 K HN 0.231 nan 8.250 nan 0.000 0.472 54 S N -0.901 114.810 115.700 0.019 0.000 2.496 54 S HA 0.100 4.569 4.470 -0.001 0.000 0.224 54 S C 0.263 174.822 174.600 -0.067 0.000 0.996 54 S CA -0.195 57.994 58.200 -0.018 0.000 0.927 54 S CB -0.015 63.173 63.200 -0.021 0.000 0.774 54 S HN 0.137 nan 8.310 nan 0.000 0.524 55 K N 0.616 120.988 120.400 -0.047 0.000 2.502 55 K HA 0.355 4.675 4.320 -0.001 0.000 0.254 55 K C -0.948 175.729 176.600 0.128 0.000 0.947 55 K CA -0.579 55.603 56.287 -0.174 0.000 0.834 55 K CB 0.837 33.242 32.500 -0.159 0.000 1.112 55 K HN 0.194 nan 8.250 nan 0.000 0.427 56 W N 4.694 126.016 121.300 0.036 0.000 4.551 56 W HA -0.320 4.339 4.660 -0.001 0.000 0.343 56 W C -0.324 176.213 176.519 0.030 0.000 1.269 56 W CA 0.629 57.998 57.345 0.041 0.000 0.799 56 W CB -2.243 27.233 29.460 0.026 0.000 2.352 56 W HN 0.873 nan 8.180 nan 0.000 1.462 57 M N -0.967 118.735 119.600 0.169 0.000 2.576 57 M HA -0.265 4.215 4.480 -0.001 0.000 0.200 57 M C 1.279 177.655 176.300 0.126 0.000 0.487 57 M CA 1.881 57.251 55.300 0.117 0.000 0.553 57 M CB -1.907 30.755 32.600 0.104 0.000 2.042 57 M HN 0.634 nan 8.290 nan 0.000 0.758 58 G N -0.368 108.525 108.800 0.155 0.000 2.157 58 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.239 58 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.239 58 G C 0.435 175.403 174.900 0.114 0.000 0.982 58 G CA 0.514 45.688 45.100 0.124 0.000 0.650 58 G HN 0.540 nan 8.290 nan 0.000 0.527 59 K N 0.618 121.109 120.400 0.151 0.000 2.387 59 K HA 0.328 4.648 4.320 -0.001 0.000 0.198 59 K C 1.636 178.195 176.600 -0.068 0.000 1.022 59 K CA 0.203 56.520 56.287 0.050 0.000 1.128 59 K CB 0.491 33.026 32.500 0.058 0.000 0.853 59 K HN 0.407 nan 8.250 nan 0.000 0.523 60 G N 0.864 109.683 108.800 0.033 0.000 2.554 60 G HA2 0.097 4.056 3.960 -0.001 0.000 0.238 60 G HA3 0.097 4.056 3.960 -0.001 0.000 0.238 60 G C 0.555 175.326 174.900 -0.215 0.000 1.259 60 G CA -0.329 44.622 45.100 -0.249 0.000 0.843 60 G HN 0.121 nan 8.290 nan 0.000 0.582 61 V N 0.775 120.488 119.914 -0.335 0.000 2.982 61 V HA 0.302 4.422 4.120 -0.001 0.000 0.368 61 V C 1.620 177.626 176.094 -0.147 0.000 1.350 61 V CA -0.162 62.017 62.300 -0.200 0.000 1.251 61 V CB -0.547 31.127 31.823 -0.248 0.000 1.284 61 V HN 0.620 nan 8.190 nan 0.000 0.533 62 L N -0.540 120.630 121.223 -0.089 0.000 2.083 62 L HA -0.076 4.263 4.340 -0.001 0.000 0.209 62 L C 2.615 179.398 176.870 -0.144 0.000 1.083 62 L CA 2.106 56.889 54.840 -0.094 0.000 0.752 62 L CB -0.767 41.276 42.059 -0.027 0.000 0.899 62 L HN 0.442 nan 8.230 nan 0.000 0.433 63 H N -0.385 118.661 119.070 -0.040 0.000 2.321 63 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 63 H C 2.315 177.610 175.328 -0.055 0.000 1.087 63 H CA 1.522 57.549 56.048 -0.035 0.000 1.319 63 H CB -0.104 29.645 29.762 -0.023 0.000 1.379 63 H HN 0.329 nan 8.280 nan 0.000 0.501 64 A N 0.211 123.050 122.820 0.032 0.000 1.908 64 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 64 A C 2.576 180.114 177.584 -0.077 0.000 1.181 64 A CA 1.782 53.800 52.037 -0.032 0.000 0.627 64 A CB -0.902 18.059 19.000 -0.064 0.000 0.818 64 A HN 0.255 nan 8.150 nan 0.000 0.445 65 V N 0.385 120.232 119.914 -0.112 0.000 2.343 65 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 65 V C 2.559 178.570 176.094 -0.139 0.000 1.051 65 V CA 2.359 64.564 62.300 -0.159 0.000 1.036 65 V CB -0.609 31.102 31.823 -0.186 0.000 0.654 65 V HN 0.702 nan 8.190 nan 0.000 0.451 66 K N -0.012 120.319 120.400 -0.114 0.000 2.211 66 K HA -0.177 4.143 4.320 -0.001 0.000 0.203 66 K C 1.915 178.488 176.600 -0.046 0.000 1.050 66 K CA 1.311 57.545 56.287 -0.088 0.000 0.945 66 K CB -0.124 32.299 32.500 -0.128 0.000 0.732 66 K HN 0.411 nan 8.250 nan 0.000 0.451 67 N N 0.653 119.334 118.700 -0.032 0.000 2.166 67 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 67 N C 1.753 177.250 175.510 -0.022 0.000 1.019 67 N CA 0.989 54.032 53.050 -0.013 0.000 0.856 67 N CB -0.208 38.275 38.487 -0.007 0.000 0.993 67 N HN -0.005 nan 8.380 nan 0.000 0.426 68 V N 1.638 121.520 119.914 -0.054 0.000 2.239 68 V HA -0.169 3.951 4.120 -0.001 0.000 0.242 68 V C 1.894 177.967 176.094 -0.035 0.000 1.038 68 V CA 1.415 63.676 62.300 -0.064 0.000 1.002 68 V CB -0.563 31.189 31.823 -0.119 0.000 0.641 68 V HN 0.251 nan 8.190 nan 0.000 0.449 69 N N 0.681 119.348 118.700 -0.055 0.000 2.043 69 N HA -0.159 4.581 4.740 -0.001 0.000 0.193 69 N C 1.504 177.031 175.510 0.029 0.000 1.037 69 N CA 1.927 54.971 53.050 -0.009 0.000 0.851 69 N CB -0.446 38.021 38.487 -0.032 0.000 1.027 69 N HN 0.505 nan 8.380 nan 0.000 0.422 70 D N -0.758 119.651 120.400 0.015 0.000 2.277 70 D HA 0.069 4.709 4.640 -0.001 0.000 0.209 70 D C 1.863 178.187 176.300 0.040 0.000 0.970 70 D CA 0.333 54.351 54.000 0.029 0.000 0.874 70 D CB 0.226 41.037 40.800 0.018 0.000 0.982 70 D HN 0.059 nan 8.370 nan 0.000 0.504 71 V N 0.555 120.491 119.914 0.036 0.000 2.627 71 V HA 0.043 4.163 4.120 -0.001 0.000 0.239 71 V C 2.366 178.509 176.094 0.082 0.000 1.077 71 V CA 0.330 62.658 62.300 0.048 0.000 1.103 71 V CB 0.046 31.886 31.823 0.028 0.000 0.802 71 V HN 0.007 nan 8.190 nan 0.000 0.482 72 I N 0.838 121.455 120.570 0.078 0.000 2.133 72 I HA -0.143 4.027 4.170 -0.001 0.000 0.238 72 I C 2.755 178.994 176.117 0.203 0.000 1.074 72 I CA 1.468 62.853 61.300 0.143 0.000 1.342 72 I CB -0.719 37.325 38.000 0.074 0.000 1.053 72 I HN 0.264 nan 8.210 nan 0.000 0.404 73 A N 1.759 124.653 122.820 0.123 0.000 1.859 73 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 73 A C 0.151 177.841 177.584 0.177 0.000 1.242 73 A CA 2.690 54.810 52.037 0.138 0.000 0.661 73 A CB -2.405 16.651 19.000 0.093 0.000 0.842 73 A HN 0.277 nan 8.150 nan 0.000 0.455 74 P HA -0.246 nan 4.420 nan 0.000 0.217 74 P C 1.687 179.073 177.300 0.143 0.000 1.162 74 P CA 2.558 65.729 63.100 0.118 0.000 0.901 74 P CB -0.368 31.388 31.700 0.092 0.000 0.793 75 A N -1.408 121.529 122.820 0.195 0.000 1.933 75 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 75 A C 2.190 179.929 177.584 0.257 0.000 1.175 75 A CA 1.451 53.645 52.037 0.261 0.000 0.628 75 A CB -1.774 17.445 19.000 0.366 0.000 0.814 75 A HN 0.168 nan 8.150 nan 0.000 0.444 76 F N 0.599 120.633 119.950 0.139 0.000 2.102 76 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 76 F C 2.228 177.934 175.800 -0.157 0.000 1.105 76 F CA 1.945 59.899 58.000 -0.077 0.000 1.239 76 F CB -0.291 38.740 39.000 0.051 0.000 0.991 76 F HN 0.023 nan 8.300 nan 0.000 0.474 77 V N 0.358 120.349 119.914 0.129 0.000 2.343 77 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 77 V C 2.345 178.398 176.094 -0.068 0.000 1.051 77 V CA 2.083 64.405 62.300 0.037 0.000 1.036 77 V CB -0.637 31.247 31.823 0.103 0.000 0.654 77 V HN 0.184 nan 8.190 nan 0.000 0.451 78 K N 0.708 121.083 120.400 -0.041 0.000 2.097 78 K HA 0.047 4.366 4.320 -0.001 0.000 0.205 78 K C 2.145 178.672 176.600 -0.123 0.000 1.050 78 K CA 1.323 57.582 56.287 -0.047 0.000 0.938 78 K CB -0.932 31.571 32.500 0.006 0.000 0.718 78 K HN 0.449 nan 8.250 nan 0.000 0.442 79 A N 1.412 124.089 122.820 -0.239 0.000 2.019 79 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 79 A C 0.536 177.904 177.584 -0.359 0.000 1.164 79 A CA 1.125 52.945 52.037 -0.362 0.000 0.644 79 A CB -0.955 17.560 19.000 -0.808 0.000 0.805 79 A HN 0.616 nan 8.150 nan 0.000 0.449 80 N N -1.378 117.110 118.700 -0.353 0.000 2.614 80 N HA -0.167 4.573 4.740 -0.001 0.000 0.276 80 N C -0.684 174.638 175.510 -0.313 0.000 1.119 80 N CA 0.700 53.585 53.050 -0.275 0.000 0.742 80 N CB -1.867 36.524 38.487 -0.159 0.000 0.900 80 N HN 0.502 nan 8.380 nan 0.000 0.549 81 I N 0.433 120.717 120.570 -0.477 0.000 2.488 81 I HA 0.186 4.355 4.170 -0.001 0.000 0.299 81 I C 0.575 176.545 176.117 -0.245 0.000 0.984 81 I CA -0.854 60.192 61.300 -0.423 0.000 1.250 81 I CB 0.997 38.572 38.000 -0.709 0.000 1.389 81 I HN 0.349 nan 8.210 nan 0.000 0.488 82 D N 4.083 124.394 120.400 -0.148 0.000 2.336 82 D HA 0.093 4.732 4.640 -0.001 0.000 0.249 82 D C 0.989 177.264 176.300 -0.041 0.000 1.213 82 D CA -0.296 53.656 54.000 -0.080 0.000 0.870 82 D CB 1.283 42.051 40.800 -0.053 0.000 1.076 82 D HN 0.339 nan 8.370 nan 0.000 0.483 83 V N 2.301 122.201 119.914 -0.023 0.000 2.759 83 V HA -0.131 3.988 4.120 -0.001 0.000 0.256 83 V C 1.786 177.889 176.094 0.014 0.000 1.080 83 V CA 1.082 63.398 62.300 0.026 0.000 1.101 83 V CB -0.613 31.230 31.823 0.033 0.000 0.698 83 V HN 0.370 nan 8.190 nan 0.000 0.477 84 K N 0.490 120.882 120.400 -0.013 0.000 2.288 84 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 84 K C 0.868 177.521 176.600 0.088 0.000 1.048 84 K CA 0.987 57.284 56.287 0.016 0.000 0.956 84 K CB -0.153 32.338 32.500 -0.014 0.000 0.746 84 K HN 0.436 nan 8.250 nan 0.000 0.461 85 D N 1.173 121.604 120.400 0.051 0.000 2.483 85 D HA -0.019 4.620 4.640 -0.001 0.000 0.220 85 D C 0.810 177.154 176.300 0.073 0.000 1.173 85 D CA 0.146 54.177 54.000 0.052 0.000 0.964 85 D CB 0.998 41.809 40.800 0.019 0.000 1.046 85 D HN -0.038 nan 8.370 nan 0.000 0.517 86 Q N 3.601 123.458 119.800 0.094 0.000 2.084 86 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 86 Q C 1.973 178.024 176.000 0.086 0.000 0.978 86 Q CA 1.634 57.499 55.803 0.103 0.000 0.844 86 Q CB 0.029 28.829 28.738 0.103 0.000 0.898 86 Q HN 0.511 nan 8.270 nan 0.000 0.426 87 K N -0.674 119.765 120.400 0.065 0.000 2.103 87 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 87 K C 1.859 178.503 176.600 0.074 0.000 1.048 87 K CA 1.541 57.862 56.287 0.057 0.000 0.930 87 K CB -0.407 32.116 32.500 0.038 0.000 0.716 87 K HN 0.176 nan 8.250 nan 0.000 0.444 88 A N 1.592 124.454 122.820 0.070 0.000 1.873 88 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 88 A C 2.416 180.075 177.584 0.126 0.000 1.186 88 A CA 1.489 53.570 52.037 0.073 0.000 0.616 88 A CB -0.643 18.372 19.000 0.025 0.000 0.823 88 A HN 0.156 nan 8.150 nan 0.000 0.442 89 V N 0.808 120.801 119.914 0.132 0.000 2.287 89 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 89 V C 2.171 178.444 176.094 0.297 0.000 1.053 89 V CA 2.373 64.820 62.300 0.245 0.000 1.027 89 V CB -0.785 31.197 31.823 0.264 0.000 0.646 89 V HN 0.513 nan 8.190 nan 0.000 0.447 90 D N -0.300 120.210 120.400 0.184 0.000 2.123 90 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 90 D C 1.931 178.313 176.300 0.137 0.000 0.976 90 D CA 1.195 55.279 54.000 0.141 0.000 0.831 90 D CB -0.361 40.488 40.800 0.082 0.000 0.974 90 D HN 0.395 nan 8.370 nan 0.000 0.469 91 D N 0.257 120.735 120.400 0.130 0.000 2.133 91 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 91 D C 1.838 178.203 176.300 0.108 0.000 0.997 91 D CA 0.447 54.504 54.000 0.095 0.000 0.840 91 D CB -0.474 40.377 40.800 0.086 0.000 0.947 91 D HN 0.172 nan 8.370 nan 0.000 0.452 92 F N 1.402 121.382 119.950 0.049 0.000 2.069 92 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 92 F C 2.238 178.084 175.800 0.077 0.000 1.113 92 F CA 1.313 59.349 58.000 0.060 0.000 1.214 92 F CB -0.462 38.582 39.000 0.073 0.000 0.978 92 F HN -0.107 nan 8.300 nan 0.000 0.474 93 L N -0.174 121.148 121.223 0.165 0.000 2.042 93 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 93 L C 2.533 179.363 176.870 -0.065 0.000 1.076 93 L CA 1.524 56.395 54.840 0.051 0.000 0.749 93 L CB -0.748 41.389 42.059 0.132 0.000 0.893 93 L HN 0.216 nan 8.230 nan 0.000 0.432 94 I N -0.696 119.851 120.570 -0.038 0.000 2.226 94 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 94 I C 2.573 178.639 176.117 -0.085 0.000 1.100 94 I CA 1.288 62.559 61.300 -0.048 0.000 1.374 94 I CB -0.142 37.847 38.000 -0.018 0.000 1.057 94 I HN 0.214 nan 8.210 nan 0.000 0.413 95 S N 0.746 116.372 115.700 -0.124 0.000 2.368 95 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 95 S C 1.925 176.404 174.600 -0.202 0.000 1.029 95 S CA 0.933 59.043 58.200 -0.150 0.000 0.988 95 S CB -0.516 62.585 63.200 -0.165 0.000 0.838 95 S HN 0.254 nan 8.310 nan 0.000 0.462 96 L N 2.212 123.243 121.223 -0.321 0.000 2.081 96 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 96 L C 1.970 178.754 176.870 -0.144 0.000 1.080 96 L CA 2.022 56.694 54.840 -0.280 0.000 0.754 96 L CB -0.742 41.094 42.059 -0.373 0.000 0.893 96 L HN 0.314 nan 8.230 nan 0.000 0.433 97 D N -1.584 118.748 120.400 -0.113 0.000 2.110 97 D HA -0.001 4.638 4.640 -0.001 0.000 0.202 97 D C 1.739 178.004 176.300 -0.059 0.000 0.975 97 D CA 1.541 55.499 54.000 -0.070 0.000 0.839 97 D CB -0.061 40.706 40.800 -0.056 0.000 0.996 97 D HN 0.393 nan 8.370 nan 0.000 0.464 98 G N -0.382 108.381 108.800 -0.061 0.000 2.184 98 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 98 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 98 G C 0.509 175.388 174.900 -0.035 0.000 0.975 98 G CA 1.164 46.236 45.100 -0.048 0.000 0.642 98 G HN 0.808 nan 8.290 nan 0.000 0.536 99 T N -3.023 111.512 114.554 -0.031 0.000 2.918 99 T HA 0.780 5.130 4.350 -0.001 0.000 0.286 99 T C 1.205 175.893 174.700 -0.021 0.000 1.026 99 T CA 0.347 62.433 62.100 -0.023 0.000 1.031 99 T CB 1.997 70.853 68.868 -0.022 0.000 1.046 99 T HN 1.399 nan 8.240 nan 0.000 0.479 100 A N 1.552 124.363 122.820 -0.015 0.000 2.239 100 A HA 0.134 4.453 4.320 -0.001 0.000 0.209 100 A C 1.297 178.876 177.584 -0.008 0.000 1.171 100 A CA 0.794 52.824 52.037 -0.012 0.000 0.768 100 A CB -1.255 17.741 19.000 -0.008 0.000 0.790 100 A HN 1.017 nan 8.150 nan 0.000 0.478 101 N N -2.476 116.218 118.700 -0.010 0.000 2.307 101 N HA 0.167 4.906 4.740 -0.001 0.000 0.248 101 N C -0.147 175.354 175.510 -0.015 0.000 1.322 101 N CA -0.413 52.633 53.050 -0.007 0.000 0.861 101 N CB 0.061 38.548 38.487 0.001 0.000 1.303 101 N HN 0.109 nan 8.380 nan 0.000 0.498 102 K N 0.299 120.687 120.400 -0.021 0.000 3.016 102 K HA -0.195 4.124 4.320 -0.001 0.000 0.262 102 K C 0.357 176.941 176.600 -0.027 0.000 1.043 102 K CA 0.939 57.210 56.287 -0.026 0.000 0.761 102 K CB -1.773 30.710 32.500 -0.028 0.000 1.230 102 K HN 0.628 nan 8.250 nan 0.000 0.485 103 S N -0.587 115.099 115.700 -0.024 0.000 2.558 103 S HA -0.024 4.445 4.470 -0.001 0.000 0.217 103 S C 1.549 176.133 174.600 -0.027 0.000 0.975 103 S CA 0.185 58.370 58.200 -0.025 0.000 0.912 103 S CB 0.437 63.624 63.200 -0.022 0.000 0.776 103 S HN 0.343 nan 8.310 nan 0.000 0.526 104 K N 1.750 122.134 120.400 -0.027 0.000 2.005 104 K HA 0.160 4.480 4.320 -0.001 0.000 0.206 104 K C 1.727 178.313 176.600 -0.023 0.000 1.044 104 K CA 1.029 57.301 56.287 -0.025 0.000 0.942 104 K CB -0.268 32.216 32.500 -0.027 0.000 0.727 104 K HN 0.423 nan 8.250 nan 0.000 0.439 105 L N -0.390 120.818 121.223 -0.026 0.000 2.354 105 L HA 0.201 4.541 4.340 -0.001 0.000 0.212 105 L C 0.576 177.430 176.870 -0.027 0.000 1.091 105 L CA 0.320 55.146 54.840 -0.023 0.000 0.828 105 L CB 0.224 42.266 42.059 -0.027 0.000 0.973 105 L HN 0.459 nan 8.230 nan 0.000 0.461 106 G N -0.447 108.334 108.800 -0.032 0.000 3.209 106 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.686 106 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.686 106 G C 0.545 175.419 174.900 -0.043 0.000 1.065 106 G CA -0.354 44.724 45.100 -0.036 0.000 0.812 106 G HN 0.161 nan 8.290 nan 0.000 0.573 107 A N 2.292 125.087 122.820 -0.042 0.000 1.986 107 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 107 A C 2.353 179.902 177.584 -0.058 0.000 1.171 107 A CA 2.495 54.504 52.037 -0.046 0.000 0.640 107 A CB -0.410 18.566 19.000 -0.040 0.000 0.811 107 A HN 1.672 nan 8.150 nan 0.000 0.451 108 N N 0.718 119.380 118.700 -0.064 0.000 2.270 108 N HA 0.025 4.765 4.740 -0.001 0.000 0.181 108 N C 1.587 177.045 175.510 -0.087 0.000 1.016 108 N CA 1.682 54.685 53.050 -0.079 0.000 0.870 108 N CB -0.891 37.544 38.487 -0.087 0.000 0.979 108 N HN 0.383 nan 8.380 nan 0.000 0.431 109 A N 1.278 124.051 122.820 -0.078 0.000 1.898 109 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 109 A C 2.381 179.916 177.584 -0.081 0.000 1.181 109 A CA 0.869 52.858 52.037 -0.080 0.000 0.620 109 A CB -0.646 18.317 19.000 -0.062 0.000 0.819 109 A HN 0.255 nan 8.150 nan 0.000 0.442 110 I N -1.060 119.469 120.570 -0.067 0.000 2.193 110 I HA -0.186 3.984 4.170 -0.001 0.000 0.240 110 I C 2.411 178.483 176.117 -0.076 0.000 1.084 110 I CA 1.013 62.277 61.300 -0.060 0.000 1.365 110 I CB -0.311 37.664 38.000 -0.041 0.000 1.064 110 I HN 0.341 nan 8.210 nan 0.000 0.410 111 L N 1.333 122.507 121.223 -0.082 0.000 2.013 111 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 111 L C 2.397 179.188 176.870 -0.132 0.000 1.073 111 L CA 2.364 57.141 54.840 -0.106 0.000 0.753 111 L CB -1.274 40.721 42.059 -0.107 0.000 0.890 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 G N -1.241 107.485 108.800 -0.124 0.000 2.529 112 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 112 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 112 G C 1.548 176.371 174.900 -0.129 0.000 1.177 112 G CA 1.347 46.373 45.100 -0.124 0.000 0.773 112 G HN 0.360 nan 8.290 nan 0.000 0.573 113 V N 0.514 120.341 119.914 -0.144 0.000 2.407 113 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 113 V C 2.995 178.996 176.094 -0.155 0.000 1.055 113 V CA 2.167 64.345 62.300 -0.203 0.000 1.049 113 V CB -0.348 31.308 31.823 -0.279 0.000 0.662 113 V HN 0.479 nan 8.190 nan 0.000 0.455 114 S N -0.410 115.226 115.700 -0.108 0.000 2.356 114 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 114 S C 1.925 176.478 174.600 -0.080 0.000 1.032 114 S CA 1.587 59.751 58.200 -0.060 0.000 1.005 114 S CB -0.244 62.920 63.200 -0.060 0.000 0.867 114 S HN 0.496 nan 8.310 nan 0.000 0.449 115 L N 0.918 122.037 121.223 -0.174 0.000 2.072 115 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 115 L C 2.952 179.792 176.870 -0.049 0.000 1.079 115 L CA 1.171 55.839 54.840 -0.287 0.000 0.752 115 L CB -0.843 40.893 42.059 -0.540 0.000 0.906 115 L HN 0.406 nan 8.230 nan 0.000 0.436 116 A N 0.228 123.030 122.820 -0.030 0.000 1.978 116 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 116 A C 2.480 180.106 177.584 0.069 0.000 1.170 116 A CA 1.760 53.833 52.037 0.059 0.000 0.636 116 A CB -0.542 18.475 19.000 0.029 0.000 0.810 116 A HN 0.418 nan 8.150 nan 0.000 0.448 117 A N 0.160 122.998 122.820 0.030 0.000 1.968 117 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 117 A C 2.451 180.057 177.584 0.037 0.000 1.169 117 A CA 1.943 54.007 52.037 0.045 0.000 0.638 117 A CB -0.771 18.295 19.000 0.109 0.000 0.812 117 A HN 0.915 nan 8.150 nan 0.000 0.446 118 S N -0.046 115.722 115.700 0.115 0.000 2.387 118 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 118 S C 2.015 176.668 174.600 0.088 0.000 1.026 118 S CA 1.040 59.374 58.200 0.223 0.000 0.972 118 S CB -0.411 63.021 63.200 0.386 0.000 0.814 118 S HN 0.594 nan 8.310 nan 0.000 0.477 119 R N 1.527 122.073 120.500 0.077 0.000 2.070 119 R HA 0.089 4.429 4.340 -0.001 0.000 0.233 119 R C 2.813 178.787 176.300 -0.545 0.000 1.137 119 R CA 1.367 57.441 56.100 -0.044 0.000 0.945 119 R CB -0.852 29.558 30.300 0.184 0.000 0.845 119 R HN 0.558 nan 8.270 nan 0.000 0.430 120 A N 1.099 123.521 122.820 -0.663 0.000 1.933 120 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 120 A C 2.331 179.513 177.584 -0.670 0.000 1.175 120 A CA 1.713 53.049 52.037 -1.168 0.000 0.628 120 A CB -0.609 18.082 19.000 -0.515 0.000 0.814 120 A HN 0.431 nan 8.150 nan 0.000 0.444 121 A N -0.068 122.491 122.820 -0.436 0.000 1.902 121 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 121 A C 2.521 179.752 177.584 -0.589 0.000 1.181 121 A CA 2.077 53.839 52.037 -0.459 0.000 0.623 121 A CB -1.059 17.643 19.000 -0.497 0.000 0.818 121 A HN 1.062 nan 8.150 nan 0.000 0.443 122 A N 0.010 122.451 122.820 -0.632 0.000 1.883 122 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 122 A C 2.546 179.959 177.584 -0.285 0.000 1.186 122 A CA 2.408 54.188 52.037 -0.428 0.000 0.624 122 A CB -1.182 17.684 19.000 -0.223 0.000 0.822 122 A HN 1.132 nan 8.150 nan 0.000 0.444 123 A N -0.197 122.434 122.820 -0.315 0.000 1.873 123 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 123 A C 2.070 179.568 177.584 -0.144 0.000 1.193 123 A CA 2.076 54.001 52.037 -0.187 0.000 0.629 123 A CB -0.704 18.169 19.000 -0.212 0.000 0.826 123 A HN 0.725 nan 8.150 nan 0.000 0.447 124 E N -0.192 119.893 120.200 -0.192 0.000 2.153 124 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 124 E C 1.738 178.278 176.600 -0.101 0.000 0.988 124 E CA 1.473 57.801 56.400 -0.120 0.000 0.811 124 E CB -0.099 29.520 29.700 -0.136 0.000 0.746 124 E HN 0.644 nan 8.360 nan 0.000 0.466 125 K N -0.080 120.239 120.400 -0.135 0.000 2.361 125 K HA 0.005 4.325 4.320 -0.001 0.000 0.196 125 K C 0.535 177.091 176.600 -0.073 0.000 1.039 125 K CA 0.547 56.777 56.287 -0.095 0.000 1.001 125 K CB 0.174 32.611 32.500 -0.106 0.000 0.795 125 K HN 0.064 nan 8.250 nan 0.000 0.495 126 N N 0.222 118.873 118.700 -0.081 0.000 2.780 126 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 126 N C -1.114 174.357 175.510 -0.065 0.000 1.102 126 N CA 0.802 53.819 53.050 -0.056 0.000 0.697 126 N CB -1.276 37.191 38.487 -0.033 0.000 1.028 126 N HN 0.118 nan 8.380 nan 0.000 0.554 127 V N -2.889 116.970 119.914 -0.092 0.000 2.864 127 V HA 0.905 5.024 4.120 -0.001 0.000 0.314 127 V C -2.149 173.834 176.094 -0.186 0.000 1.073 127 V CA -1.895 60.332 62.300 -0.122 0.000 0.956 127 V CB 1.902 33.673 31.823 -0.088 0.000 1.023 127 V HN 0.003 nan 8.190 nan 0.000 0.435 128 P HA 0.126 nan 4.420 nan 0.000 0.269 128 P C 0.794 177.844 177.300 -0.417 0.000 1.215 128 P CA -0.248 62.602 63.100 -0.417 0.000 0.780 128 P CB 0.848 32.081 31.700 -0.778 0.000 0.898 129 L N 3.828 124.908 121.223 -0.238 0.000 1.997 129 L HA -0.275 4.065 4.340 -0.001 0.000 0.216 129 L C 2.499 179.280 176.870 -0.149 0.000 1.074 129 L CA 2.100 56.866 54.840 -0.123 0.000 0.763 129 L CB -1.891 40.115 42.059 -0.088 0.000 0.890 129 L HN 0.502 nan 8.230 nan 0.000 0.434 130 Y N -1.284 118.971 120.300 -0.076 0.000 2.193 130 Y HA -0.236 4.314 4.550 -0.001 0.000 0.285 130 Y C 2.398 178.316 175.900 0.030 0.000 1.166 130 Y CA 1.689 59.751 58.100 -0.063 0.000 1.181 130 Y CB -1.158 37.237 38.460 -0.108 0.000 0.976 130 Y HN 0.107 nan 8.280 nan 0.000 0.520 131 K N 0.462 120.689 120.400 -0.290 0.000 2.062 131 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 131 K C 2.097 178.726 176.600 0.047 0.000 1.051 131 K CA 1.864 58.136 56.287 -0.025 0.000 0.941 131 K CB -0.928 31.454 32.500 -0.196 0.000 0.719 131 K HN 0.649 nan 8.250 nan 0.000 0.440 132 H N 0.005 119.025 119.070 -0.083 0.000 2.357 132 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 132 H C 1.642 176.976 175.328 0.010 0.000 1.082 132 H CA 1.592 57.618 56.048 -0.037 0.000 1.342 132 H CB -0.181 29.541 29.762 -0.067 0.000 1.389 132 H HN 0.035 nan 8.280 nan 0.000 0.511 133 L N 0.523 121.635 121.223 -0.184 0.000 2.131 133 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 133 L C 2.637 179.475 176.870 -0.054 0.000 1.092 133 L CA 1.686 56.444 54.840 -0.136 0.000 0.759 133 L CB -1.408 40.626 42.059 -0.043 0.000 0.903 133 L HN 0.503 nan 8.230 nan 0.000 0.435 134 A N -0.782 122.057 122.820 0.032 0.000 1.877 134 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 134 A C 2.031 179.611 177.584 -0.007 0.000 1.186 134 A CA 1.837 53.910 52.037 0.060 0.000 0.620 134 A CB -0.692 18.402 19.000 0.156 0.000 0.822 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 D N 0.229 120.612 120.400 -0.029 0.000 2.127 135 D HA -0.187 4.452 4.640 -0.001 0.000 0.190 135 D C 1.947 178.208 176.300 -0.064 0.000 1.000 135 D CA 1.484 55.462 54.000 -0.036 0.000 0.839 135 D CB -0.573 40.224 40.800 -0.005 0.000 0.955 135 D HN 0.433 nan 8.370 nan 0.000 0.446 136 L N 0.490 121.622 121.223 -0.152 0.000 2.043 136 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 136 L C 2.492 179.335 176.870 -0.044 0.000 1.075 136 L CA 1.081 55.850 54.840 -0.118 0.000 0.752 136 L CB -0.333 41.599 42.059 -0.212 0.000 0.891 136 L HN -0.031 nan 8.230 nan 0.000 0.432 137 S N -1.060 114.624 115.700 -0.027 0.000 2.436 137 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 137 S C 0.699 175.307 174.600 0.013 0.000 1.014 137 S CA 0.355 58.564 58.200 0.015 0.000 0.950 137 S CB 0.077 63.302 63.200 0.042 0.000 0.784 137 S HN 0.308 nan 8.310 nan 0.000 0.504 138 K N 1.134 121.529 120.400 -0.007 0.000 3.200 138 K HA -0.097 4.223 4.320 -0.001 0.000 0.272 138 K C -0.866 175.717 176.600 -0.028 0.000 1.150 138 K CA 0.081 56.359 56.287 -0.015 0.000 0.801 138 K CB -1.971 30.524 32.500 -0.008 0.000 1.269 138 K HN 0.242 nan 8.250 nan 0.000 0.500 139 S N 0.844 116.522 115.700 -0.036 0.000 2.616 139 S HA 0.361 4.831 4.470 -0.001 0.000 0.277 139 S C 0.076 174.601 174.600 -0.124 0.000 1.234 139 S CA -1.031 57.126 58.200 -0.071 0.000 1.028 139 S CB 1.368 64.541 63.200 -0.044 0.000 0.988 139 S HN 0.124 nan 8.310 nan 0.000 0.522 140 K N 1.459 121.764 120.400 -0.158 0.000 2.319 140 K HA 0.240 4.560 4.320 -0.001 0.000 0.265 140 K C 1.015 177.413 176.600 -0.336 0.000 1.000 140 K CA 0.013 56.185 56.287 -0.192 0.000 0.943 140 K CB 0.077 32.476 32.500 -0.168 0.000 0.950 140 K HN 0.725 nan 8.250 nan 0.000 0.485 141 T N -3.382 110.942 114.554 -0.384 0.000 3.332 141 T HA 0.151 4.501 4.350 -0.001 0.000 0.304 141 T C -0.403 174.025 174.700 -0.453 0.000 0.971 141 T CA -0.557 61.078 62.100 -0.774 0.000 0.954 141 T CB -0.258 68.249 68.868 -0.602 0.000 1.175 141 T HN 0.407 nan 8.240 nan 0.000 0.519 142 S N 1.206 116.769 115.700 -0.228 0.000 2.381 142 S HA 0.653 5.123 4.470 -0.001 0.000 0.193 142 S C -3.003 171.559 174.600 -0.063 0.000 1.287 142 S CA -0.914 57.241 58.200 -0.074 0.000 1.199 142 S CB 0.994 64.177 63.200 -0.029 0.000 1.214 142 S HN 0.218 nan 8.310 nan 0.000 0.444 143 P HA 0.547 nan 4.420 nan 0.000 0.287 143 P C -0.970 176.282 177.300 -0.079 0.000 1.296 143 P CA -0.747 62.358 63.100 0.009 0.000 0.811 143 P CB 0.479 32.213 31.700 0.056 0.000 1.211 144 Y N -1.225 119.079 120.300 0.008 0.000 2.300 144 Y HA 0.376 4.926 4.550 -0.001 0.000 0.328 144 Y C 0.429 176.323 175.900 -0.010 0.000 1.270 144 Y CA -0.052 58.046 58.100 -0.003 0.000 1.352 144 Y CB 0.989 39.438 38.460 -0.019 0.000 1.286 144 Y HN -0.102 nan 8.280 nan 0.000 0.536 145 V N 4.505 124.501 119.914 0.138 0.000 2.487 145 V HA 0.254 4.374 4.120 -0.001 0.000 0.298 145 V C -0.578 175.563 176.094 0.078 0.000 1.028 145 V CA -1.000 61.348 62.300 0.079 0.000 0.860 145 V CB 1.551 33.391 31.823 0.028 0.000 0.991 145 V HN 0.487 nan 8.190 nan 0.000 0.427 146 L N 7.359 128.644 121.223 0.102 0.000 2.334 146 L HA 0.581 4.920 4.340 -0.001 0.000 0.277 146 L C -2.206 174.751 176.870 0.144 0.000 1.075 146 L CA -1.519 53.403 54.840 0.136 0.000 0.804 146 L CB 2.000 44.223 42.059 0.273 0.000 1.174 146 L HN 0.438 nan 8.230 nan 0.000 0.438 147 P HA 0.229 nan 4.420 nan 0.000 0.285 147 P C -0.741 176.745 177.300 0.309 0.000 1.269 147 P CA -0.599 62.599 63.100 0.163 0.000 0.844 147 P CB 1.493 33.296 31.700 0.172 0.000 1.094 148 V N 3.565 123.540 119.914 0.101 0.000 2.455 148 V HA 0.178 4.298 4.120 -0.001 0.000 0.273 148 V C -1.929 174.281 176.094 0.194 0.000 1.045 148 V CA -1.461 60.898 62.300 0.099 0.000 0.976 148 V CB 0.399 32.154 31.823 -0.113 0.000 0.993 148 V HN 0.539 nan 8.190 nan 0.000 0.475 149 P HA 0.215 nan 4.420 nan 0.000 0.276 149 P C -0.777 176.548 177.300 0.042 0.000 1.253 149 P CA -0.209 62.983 63.100 0.154 0.000 0.766 149 P CB 0.175 31.912 31.700 0.062 0.000 0.845 150 F N 3.673 123.581 119.950 -0.070 0.000 2.404 150 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 150 F C 0.774 176.527 175.800 -0.078 0.000 1.134 150 F CA -0.213 57.730 58.000 -0.095 0.000 1.160 150 F CB 0.042 38.980 39.000 -0.104 0.000 1.186 150 F HN 0.073 nan 8.300 nan 0.000 0.526 151 L N 4.197 125.424 121.223 0.007 0.000 2.265 151 L HA 0.243 4.583 4.340 -0.001 0.000 0.288 151 L C 0.685 177.580 176.870 0.042 0.000 1.058 151 L CA -0.446 54.389 54.840 -0.008 0.000 0.809 151 L CB 0.477 42.497 42.059 -0.064 0.000 1.179 151 L HN 0.517 nan 8.230 nan 0.000 0.429 152 N N 2.714 121.448 118.700 0.055 0.000 2.452 152 N HA 0.030 4.769 4.740 -0.001 0.000 0.266 152 N C 0.542 176.134 175.510 0.136 0.000 1.209 152 N CA -0.058 53.059 53.050 0.111 0.000 0.929 152 N CB 1.547 40.108 38.487 0.123 0.000 1.063 152 N HN 0.533 nan 8.380 nan 0.000 0.472 153 V N 2.481 122.494 119.914 0.165 0.000 3.307 153 V HA 0.378 4.498 4.120 -0.001 0.000 0.244 153 V C 0.757 176.931 176.094 0.133 0.000 1.196 153 V CA 0.151 62.565 62.300 0.191 0.000 1.132 153 V CB -0.043 31.862 31.823 0.137 0.000 0.875 153 V HN 0.520 nan 8.190 nan 0.000 0.468 154 L N 1.034 122.342 121.223 0.141 0.000 2.472 154 L HA 0.665 5.005 4.340 -0.001 0.000 0.260 154 L C -1.733 175.273 176.870 0.227 0.000 0.963 154 L CA -0.377 54.517 54.840 0.091 0.000 0.829 154 L CB 2.538 44.563 42.059 -0.057 0.000 1.348 154 L HN 0.260 nan 8.230 nan 0.000 0.408 155 N N 1.933 120.745 118.700 0.187 0.000 2.335 155 N HA 0.834 5.574 4.740 -0.001 0.000 0.304 155 N C -0.480 175.159 175.510 0.215 0.000 1.135 155 N CA -0.366 52.851 53.050 0.278 0.000 0.817 155 N CB 2.159 40.862 38.487 0.361 0.000 1.294 155 N HN 0.733 nan 8.380 nan 0.000 0.497 156 G N -1.191 107.753 108.800 0.240 0.000 3.262 156 G HA2 0.679 4.639 3.960 -0.001 0.000 0.229 156 G HA3 0.679 4.639 3.960 -0.001 0.000 0.229 156 G C 0.344 175.315 174.900 0.118 0.000 1.280 156 G CA -0.244 44.961 45.100 0.175 0.000 0.951 156 G HN 0.782 nan 8.290 nan 0.000 0.589 157 G N -0.129 108.751 108.800 0.134 0.000 2.622 157 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.307 157 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.307 157 G C 1.784 176.803 174.900 0.198 0.000 1.226 157 G CA 2.084 47.347 45.100 0.273 0.000 0.997 157 G HN 1.965 nan 8.290 nan 0.000 0.551 158 S N 0.040 115.904 115.700 0.273 0.000 2.515 158 S HA 0.025 4.495 4.470 -0.001 0.000 0.231 158 S C 0.986 175.703 174.600 0.194 0.000 0.987 158 S CA 1.539 59.854 58.200 0.192 0.000 0.936 158 S CB -0.096 63.250 63.200 0.244 0.000 0.766 158 S HN 0.734 nan 8.310 nan 0.000 0.528 159 H N 2.894 122.025 119.070 0.101 0.000 2.820 159 H HA 0.785 5.340 4.556 -0.001 0.000 0.248 159 H C 0.624 175.978 175.328 0.042 0.000 1.714 159 H CA -0.037 56.050 56.048 0.066 0.000 1.334 159 H CB -0.864 28.940 29.762 0.070 0.000 1.693 159 H HN 0.588 nan 8.280 nan 0.000 0.548 160 A N -0.150 122.746 122.820 0.126 0.000 2.602 160 A HA 0.311 4.631 4.320 -0.001 0.000 0.381 160 A C 0.690 178.279 177.584 0.008 0.000 0.782 160 A CA -0.214 51.856 52.037 0.055 0.000 0.514 160 A CB -0.746 18.284 19.000 0.050 0.000 1.862 160 A HN 0.510 nan 8.150 nan 0.000 0.460 161 G N -0.425 108.368 108.800 -0.012 0.000 3.453 161 G HA2 0.560 4.519 3.960 -0.001 0.000 0.263 161 G HA3 0.560 4.519 3.960 -0.001 0.000 0.263 161 G C 0.739 175.615 174.900 -0.040 0.000 1.060 161 G CA 1.343 46.424 45.100 -0.032 0.000 0.793 161 G HN 1.670 nan 8.290 nan 0.000 0.532 162 G N 0.300 109.076 108.800 -0.040 0.000 3.086 162 G HA2 0.425 4.385 3.960 -0.001 0.000 0.159 162 G HA3 0.425 4.385 3.960 -0.001 0.000 0.159 162 G C 1.135 175.997 174.900 -0.063 0.000 1.654 162 G CA 0.701 45.780 45.100 -0.035 0.000 1.078 162 G HN 0.462 nan 8.290 nan 0.000 0.558 163 A N -1.573 121.215 122.820 -0.054 0.000 2.324 163 A HA 0.508 4.827 4.320 -0.001 0.000 0.220 163 A C 0.797 178.339 177.584 -0.069 0.000 1.209 163 A CA -0.164 51.830 52.037 -0.072 0.000 0.918 163 A CB -0.165 18.810 19.000 -0.042 0.000 0.959 163 A HN 0.493 nan 8.150 nan 0.000 0.507 164 L N 0.394 121.593 121.223 -0.041 0.000 2.540 164 L HA 0.373 4.713 4.340 -0.001 0.000 0.276 164 L C 1.107 177.980 176.870 0.004 0.000 1.212 164 L CA 0.855 55.690 54.840 -0.009 0.000 0.893 164 L CB 0.941 43.010 42.059 0.016 0.000 1.138 164 L HN 0.190 nan 8.230 nan 0.000 0.491 165 A N 5.826 128.626 122.820 -0.033 0.000 2.197 165 A HA 0.322 4.641 4.320 -0.001 0.000 0.210 165 A C 0.657 178.194 177.584 -0.077 0.000 1.180 165 A CA -0.163 51.870 52.037 -0.007 0.000 0.846 165 A CB -0.248 18.499 19.000 -0.421 0.000 0.884 165 A HN 0.614 nan 8.150 nan 0.000 0.487 166 L N 0.176 121.371 121.223 -0.047 0.000 2.397 166 L HA 0.171 4.510 4.340 -0.001 0.000 0.271 166 L C 1.439 178.303 176.870 -0.010 0.000 1.148 166 L CA -0.152 54.656 54.840 -0.053 0.000 0.825 166 L CB 0.855 42.851 42.059 -0.105 0.000 1.117 166 L HN 0.486 nan 8.230 nan 0.000 0.456 167 Q N 1.594 121.328 119.800 -0.109 0.000 2.141 167 Q HA 0.067 4.406 4.340 -0.001 0.000 0.194 167 Q C -0.234 175.725 176.000 -0.068 0.000 0.975 167 Q CA 0.687 56.427 55.803 -0.105 0.000 0.834 167 Q CB 0.556 29.195 28.738 -0.165 0.000 0.916 167 Q HN 0.677 nan 8.270 nan 0.000 0.484 168 E N -0.328 119.778 120.200 -0.156 0.000 2.212 168 E HA 0.386 4.735 4.350 -0.001 0.000 0.268 168 E C -1.509 174.953 176.600 -0.229 0.000 0.902 168 E CA -0.569 55.816 56.400 -0.026 0.000 0.779 168 E CB 1.671 31.386 29.700 0.025 0.000 1.172 168 E HN 0.050 nan 8.360 nan 0.000 0.409 169 F N 1.877 121.842 119.950 0.026 0.000 2.493 169 F HA 0.473 4.999 4.527 -0.001 0.000 0.329 169 F C -0.021 175.796 175.800 0.029 0.000 1.126 169 F CA -0.590 57.413 58.000 0.004 0.000 0.937 169 F CB 1.244 40.227 39.000 -0.029 0.000 1.146 169 F HN 0.188 nan 8.300 nan 0.000 0.442 170 M N 4.652 124.356 119.600 0.172 0.000 2.602 170 M HA 0.662 5.142 4.480 -0.001 0.000 0.312 170 M C -0.763 175.574 176.300 0.061 0.000 1.181 170 M CA -0.916 54.460 55.300 0.127 0.000 0.910 170 M CB 2.948 35.660 32.600 0.187 0.000 1.723 170 M HN 0.546 nan 8.290 nan 0.000 0.459 171 I N -0.530 120.032 120.570 -0.014 0.000 2.648 171 I HA 0.971 5.140 4.170 -0.001 0.000 0.304 171 I C -0.739 175.194 176.117 -0.306 0.000 1.009 171 I CA -0.851 60.385 61.300 -0.106 0.000 1.114 171 I CB 2.059 40.028 38.000 -0.051 0.000 1.293 171 I HN 0.689 nan 8.210 nan 0.000 0.449 172 A N 4.737 127.301 122.820 -0.426 0.000 2.522 172 A HA 0.673 4.993 4.320 -0.001 0.000 0.285 172 A C -2.696 174.659 177.584 -0.381 0.000 1.198 172 A CA -1.413 50.194 52.037 -0.717 0.000 0.742 172 A CB 0.524 18.702 19.000 -1.370 0.000 1.176 172 A HN 0.562 nan 8.150 nan 0.000 0.444 173 P HA 0.074 nan 4.420 nan 0.000 0.241 173 P C 1.216 178.501 177.300 -0.026 0.000 1.760 173 P CA 0.319 63.333 63.100 -0.144 0.000 1.081 173 P CB -0.228 31.364 31.700 -0.180 0.000 1.975 174 T N -1.908 112.628 114.554 -0.030 0.000 2.951 174 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 174 T C 2.054 176.859 174.700 0.175 0.000 1.073 174 T CA 1.271 63.419 62.100 0.080 0.000 1.134 174 T CB -0.920 67.982 68.868 0.057 0.000 0.884 174 T HN 0.234 nan 8.240 nan 0.000 0.479 175 G N 1.604 110.463 108.800 0.097 0.000 2.484 175 G HA2 0.333 4.293 3.960 -0.001 0.000 0.218 175 G HA3 0.333 4.293 3.960 -0.001 0.000 0.218 175 G C 0.807 175.757 174.900 0.084 0.000 1.130 175 G CA 0.181 45.333 45.100 0.087 0.000 0.784 175 G HN 0.894 nan 8.290 nan 0.000 0.543 176 A N -0.060 122.790 122.820 0.050 0.000 2.577 176 A HA 0.302 4.622 4.320 -0.001 0.000 0.233 176 A C 1.282 178.847 177.584 -0.031 0.000 1.076 176 A CA 0.580 52.562 52.037 -0.090 0.000 0.767 176 A CB 0.323 19.158 19.000 -0.276 0.000 1.017 176 A HN 0.357 nan 8.150 nan 0.000 0.511 177 K N -0.458 119.861 120.400 -0.135 0.000 2.354 177 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 177 K C 0.465 176.992 176.600 -0.122 0.000 1.045 177 K CA 1.085 57.353 56.287 -0.031 0.000 1.026 177 K CB 0.291 32.782 32.500 -0.015 0.000 0.866 177 K HN 0.932 nan 8.250 nan 0.000 0.530 178 T N -3.629 110.646 114.554 -0.464 0.000 2.812 178 T HA 0.251 4.600 4.350 -0.001 0.000 0.294 178 T C 0.271 174.375 174.700 -0.992 0.000 1.159 178 T CA -0.884 60.938 62.100 -0.463 0.000 1.008 178 T CB 0.799 69.562 68.868 -0.175 0.000 1.289 178 T HN -0.051 nan 8.240 nan 0.000 0.514 179 F N 1.374 120.982 119.950 -0.571 0.000 2.128 179 F HA 0.242 4.768 4.527 -0.001 0.000 0.295 179 F C 2.644 178.270 175.800 -0.290 0.000 1.100 179 F CA 1.839 59.617 58.000 -0.370 0.000 1.260 179 F CB -0.813 38.173 39.000 -0.023 0.000 1.009 179 F HN 0.787 nan 8.300 nan 0.000 0.476 180 A N 0.126 122.875 122.820 -0.118 0.000 1.883 180 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 180 A C 2.234 179.666 177.584 -0.253 0.000 1.186 180 A CA 2.003 53.966 52.037 -0.124 0.000 0.624 180 A CB -1.127 17.853 19.000 -0.034 0.000 0.822 180 A HN 0.610 nan 8.150 nan 0.000 0.444 181 E N -0.089 119.936 120.200 -0.292 0.000 2.072 181 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 181 E C 2.073 178.445 176.600 -0.380 0.000 0.985 181 E CA 1.057 57.286 56.400 -0.285 0.000 0.801 181 E CB -0.313 29.242 29.700 -0.242 0.000 0.750 181 E HN 0.491 nan 8.360 nan 0.000 0.452 182 A N 1.273 123.760 122.820 -0.555 0.000 1.902 182 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 182 A C 2.164 179.454 177.584 -0.489 0.000 1.181 182 A CA 1.328 53.048 52.037 -0.528 0.000 0.623 182 A CB -0.648 17.993 19.000 -0.598 0.000 0.818 182 A HN 0.405 nan 8.150 nan 0.000 0.443 183 L N -0.189 120.673 121.223 -0.601 0.000 2.141 183 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 183 L C 2.367 179.091 176.870 -0.242 0.000 1.094 183 L CA 2.179 56.761 54.840 -0.430 0.000 0.763 183 L CB -0.673 41.110 42.059 -0.461 0.000 0.908 183 L HN 0.486 nan 8.230 nan 0.000 0.437 184 R N -0.424 119.943 120.500 -0.221 0.000 2.070 184 R HA -0.147 4.193 4.340 -0.001 0.000 0.233 184 R C 2.344 178.551 176.300 -0.156 0.000 1.137 184 R CA 2.011 58.028 56.100 -0.139 0.000 0.945 184 R CB -0.370 29.857 30.300 -0.123 0.000 0.845 184 R HN 0.415 nan 8.270 nan 0.000 0.430 185 I N 0.283 120.683 120.570 -0.283 0.000 2.091 185 I HA -0.249 3.921 4.170 -0.001 0.000 0.239 185 I C 2.487 178.443 176.117 -0.268 0.000 1.061 185 I CA 1.704 62.711 61.300 -0.488 0.000 1.317 185 I CB -0.805 36.854 38.000 -0.569 0.000 1.031 185 I HN 0.479 nan 8.210 nan 0.000 0.401 186 G N 0.236 108.910 108.800 -0.211 0.000 2.505 186 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.220 186 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.220 186 G C 1.748 176.627 174.900 -0.034 0.000 1.145 186 G CA 1.422 46.445 45.100 -0.129 0.000 0.761 186 G HN 0.533 nan 8.290 nan 0.000 0.571 187 S N -0.075 115.617 115.700 -0.014 0.000 2.446 187 S HA 0.098 4.567 4.470 -0.001 0.000 0.225 187 S C 1.930 176.711 174.600 0.301 0.000 1.016 187 S CA 1.191 59.455 58.200 0.106 0.000 0.943 187 S CB -0.048 63.234 63.200 0.136 0.000 0.786 187 S HN 0.554 nan 8.310 nan 0.000 0.508 188 E N 1.209 121.529 120.200 0.200 0.000 2.072 188 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 188 E C 2.110 178.849 176.600 0.231 0.000 0.985 188 E CA 1.263 57.813 56.400 0.250 0.000 0.801 188 E CB -0.382 29.464 29.700 0.244 0.000 0.750 188 E HN 0.390 nan 8.360 nan 0.000 0.452 189 V N 1.071 121.100 119.914 0.191 0.000 2.287 189 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 189 V C 2.112 178.259 176.094 0.088 0.000 1.053 189 V CA 2.053 64.436 62.300 0.138 0.000 1.027 189 V CB -0.717 31.171 31.823 0.108 0.000 0.646 189 V HN 0.311 nan 8.190 nan 0.000 0.447 190 Y N 1.340 121.617 120.300 -0.038 0.000 2.081 190 Y HA -0.350 4.199 4.550 -0.001 0.000 0.280 190 Y C 2.571 178.384 175.900 -0.145 0.000 1.163 190 Y CA 2.398 60.417 58.100 -0.135 0.000 1.135 190 Y CB -0.634 37.672 38.460 -0.257 0.000 0.970 190 Y HN 0.433 nan 8.280 nan 0.000 0.498 191 H N -0.735 118.333 119.070 -0.003 0.000 2.357 191 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 191 H C 2.260 177.529 175.328 -0.098 0.000 1.082 191 H CA 1.534 57.539 56.048 -0.073 0.000 1.342 191 H CB -0.351 29.437 29.762 0.043 0.000 1.389 191 H HN 0.395 nan 8.280 nan 0.000 0.511 192 N N 0.649 119.393 118.700 0.074 0.000 2.018 192 N HA -0.184 4.556 4.740 -0.001 0.000 0.196 192 N C 2.052 177.536 175.510 -0.043 0.000 1.043 192 N CA 1.173 54.235 53.050 0.019 0.000 0.856 192 N CB -0.243 38.260 38.487 0.027 0.000 1.042 192 N HN 0.227 nan 8.380 nan 0.000 0.423 193 L N 2.188 123.360 121.223 -0.086 0.000 2.013 193 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 193 L C 1.869 178.635 176.870 -0.173 0.000 1.073 193 L CA 1.853 56.617 54.840 -0.127 0.000 0.753 193 L CB -0.547 41.435 42.059 -0.129 0.000 0.890 193 L HN 0.179 nan 8.230 nan 0.000 0.432 194 K N -0.620 119.617 120.400 -0.272 0.000 2.147 194 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 194 K C 2.124 178.664 176.600 -0.100 0.000 1.049 194 K CA 1.399 57.545 56.287 -0.236 0.000 0.936 194 K CB -0.047 32.271 32.500 -0.304 0.000 0.722 194 K HN 0.303 nan 8.250 nan 0.000 0.446 195 S N 1.603 117.266 115.700 -0.062 0.000 2.343 195 S HA -0.085 4.384 4.470 -0.001 0.000 0.219 195 S C 1.938 176.534 174.600 -0.006 0.000 1.033 195 S CA 0.958 59.145 58.200 -0.021 0.000 1.014 195 S CB -0.251 62.944 63.200 -0.008 0.000 0.915 195 S HN 0.201 nan 8.310 nan 0.000 0.435 196 L N 1.040 122.259 121.223 -0.007 0.000 1.997 196 L HA -0.208 4.131 4.340 -0.001 0.000 0.216 196 L C 2.655 179.566 176.870 0.068 0.000 1.074 196 L CA 1.688 56.538 54.840 0.017 0.000 0.763 196 L CB -1.502 40.561 42.059 0.007 0.000 0.890 196 L HN 0.392 nan 8.230 nan 0.000 0.434 197 T N -0.102 114.480 114.554 0.047 0.000 2.746 197 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 197 T C 1.784 176.581 174.700 0.162 0.000 1.039 197 T CA 1.562 63.727 62.100 0.107 0.000 1.142 197 T CB -0.131 68.695 68.868 -0.071 0.000 0.866 197 T HN 0.448 nan 8.240 nan 0.000 0.444 198 K N 1.511 121.949 120.400 0.063 0.000 2.103 198 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 198 K C 2.232 178.860 176.600 0.047 0.000 1.052 198 K CA 0.948 57.268 56.287 0.055 0.000 0.945 198 K CB -0.166 32.347 32.500 0.022 0.000 0.722 198 K HN 0.203 nan 8.250 nan 0.000 0.443 199 K N 1.212 121.630 120.400 0.030 0.000 2.026 199 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 199 K C 2.298 178.883 176.600 -0.025 0.000 1.048 199 K CA 1.582 57.870 56.287 0.002 0.000 0.929 199 K CB 0.010 32.507 32.500 -0.005 0.000 0.713 199 K HN 0.147 nan 8.250 nan 0.000 0.439 200 R N -1.160 119.328 120.500 -0.021 0.000 2.200 200 R HA -0.027 4.313 4.340 -0.001 0.000 0.208 200 R C 0.997 176.977 176.300 -0.534 0.000 1.033 200 R CA 0.996 56.959 56.100 -0.228 0.000 1.000 200 R CB 0.175 30.365 30.300 -0.184 0.000 0.906 200 R HN 0.284 nan 8.270 nan 0.000 0.462 201 Y N -0.585 119.695 120.300 -0.033 0.000 2.563 201 Y HA 0.373 4.923 4.550 -0.001 0.000 0.250 201 Y C 0.716 176.601 175.900 -0.025 0.000 1.126 201 Y CA 0.052 58.134 58.100 -0.031 0.000 1.231 201 Y CB 1.449 39.887 38.460 -0.036 0.000 1.288 201 Y HN 0.161 nan 8.280 nan 0.000 0.537 202 G N 0.347 109.201 108.800 0.089 0.000 2.674 202 G HA2 0.143 4.103 3.960 -0.001 0.000 0.686 202 G HA3 0.143 4.103 3.960 -0.001 0.000 0.686 202 G C 0.671 175.603 174.900 0.053 0.000 1.195 202 G CA -0.453 44.679 45.100 0.053 0.000 0.776 202 G HN 0.432 nan 8.290 nan 0.000 0.654 203 A N 0.928 123.766 122.820 0.030 0.000 1.917 203 A HA 0.027 4.347 4.320 -0.001 0.000 0.219 203 A C 2.781 180.377 177.584 0.020 0.000 1.182 203 A CA 3.104 55.154 52.037 0.021 0.000 0.633 203 A CB -0.745 18.264 19.000 0.014 0.000 0.819 203 A HN 1.795 nan 8.150 nan 0.000 0.448 204 S N 0.131 115.845 115.700 0.023 0.000 2.419 204 S HA -0.036 4.434 4.470 -0.001 0.000 0.235 204 S C 2.069 176.678 174.600 0.015 0.000 1.019 204 S CA 1.014 59.225 58.200 0.018 0.000 0.982 204 S CB -0.455 62.756 63.200 0.018 0.000 0.789 204 S HN 0.847 nan 8.310 nan 0.000 0.490 205 A N 1.312 124.147 122.820 0.024 0.000 2.125 205 A HA 0.154 4.473 4.320 -0.001 0.000 0.219 205 A C 2.114 179.682 177.584 -0.026 0.000 1.156 205 A CA 1.278 53.317 52.037 0.004 0.000 0.671 205 A CB -0.878 18.159 19.000 0.061 0.000 0.794 205 A HN 0.525 nan 8.150 nan 0.000 0.459 206 G N -0.438 108.354 108.800 -0.012 0.000 2.813 206 G HA2 0.040 4.000 3.960 -0.001 0.000 0.209 206 G HA3 0.040 4.000 3.960 -0.001 0.000 0.209 206 G C 0.445 175.337 174.900 -0.012 0.000 1.150 206 G CA -0.200 44.883 45.100 -0.027 0.000 0.785 206 G HN 0.657 nan 8.290 nan 0.000 0.535 207 N N -0.385 118.314 118.700 -0.002 0.000 2.444 207 N HA 0.406 5.146 4.740 -0.001 0.000 0.255 207 N C -0.090 175.427 175.510 0.012 0.000 1.255 207 N CA -0.393 52.664 53.050 0.010 0.000 0.933 207 N CB 1.875 40.369 38.487 0.011 0.000 1.143 207 N HN 0.080 nan 8.380 nan 0.000 0.453 208 V N -1.696 118.233 119.914 0.026 0.000 2.975 208 V HA 0.870 4.990 4.120 -0.001 0.000 0.318 208 V C 0.615 176.716 176.094 0.012 0.000 1.077 208 V CA -0.703 61.619 62.300 0.036 0.000 1.000 208 V CB 1.221 33.089 31.823 0.076 0.000 1.066 208 V HN 0.651 nan 8.190 nan 0.000 0.452 209 G N 0.540 109.339 108.800 -0.001 0.000 2.642 209 G HA2 0.417 4.376 3.960 -0.001 0.000 0.291 209 G HA3 0.417 4.376 3.960 -0.001 0.000 0.291 209 G C 0.044 174.909 174.900 -0.059 0.000 1.345 209 G CA -0.054 45.015 45.100 -0.052 0.000 1.043 209 G HN 0.752 nan 8.290 nan 0.000 0.528 210 D N 0.313 120.643 120.400 -0.117 0.000 2.192 210 D HA -0.157 4.482 4.640 -0.001 0.000 0.189 210 D C 1.957 178.231 176.300 -0.043 0.000 1.007 210 D CA 1.736 55.679 54.000 -0.095 0.000 0.859 210 D CB 0.171 40.875 40.800 -0.160 0.000 0.936 210 D HN 0.653 nan 8.370 nan 0.000 0.447 211 E N -0.807 119.376 120.200 -0.029 0.000 2.423 211 E HA 0.315 4.665 4.350 -0.001 0.000 0.198 211 E C 1.162 177.795 176.600 0.055 0.000 1.038 211 E CA 0.463 56.898 56.400 0.059 0.000 1.011 211 E CB 0.290 30.089 29.700 0.165 0.000 1.118 211 E HN 0.281 nan 8.360 nan 0.000 0.451 212 G N 0.704 109.527 108.800 0.038 0.000 2.179 212 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 212 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 212 G C 0.545 175.531 174.900 0.143 0.000 0.977 212 G CA -0.035 45.097 45.100 0.054 0.000 0.641 212 G HN 0.649 nan 8.290 nan 0.000 0.533 213 G N -0.602 108.279 108.800 0.135 0.000 2.451 213 G HA2 0.730 4.690 3.960 -0.001 0.000 0.303 213 G HA3 0.730 4.690 3.960 -0.001 0.000 0.303 213 G C 0.600 175.566 174.900 0.110 0.000 1.166 213 G CA 0.282 45.498 45.100 0.192 0.000 0.884 213 G HN 1.520 nan 8.290 nan 0.000 0.514 214 V N -1.248 118.699 119.914 0.055 0.000 3.264 214 V HA 0.749 4.868 4.120 -0.001 0.000 0.304 214 V C 0.572 176.654 176.094 -0.021 0.000 1.086 214 V CA -0.200 62.089 62.300 -0.018 0.000 1.090 214 V CB 1.401 33.170 31.823 -0.091 0.000 1.112 214 V HN 1.512 nan 8.190 nan 0.000 0.472 215 A N 2.502 125.293 122.820 -0.048 0.000 3.156 215 A HA 0.701 5.020 4.320 -0.001 0.000 0.311 215 A C -2.507 175.020 177.584 -0.095 0.000 1.129 215 A CA -0.979 51.033 52.037 -0.041 0.000 0.809 215 A CB -0.038 18.975 19.000 0.022 0.000 1.257 215 A HN 0.814 nan 8.150 nan 0.000 0.491 216 P HA 0.282 nan 4.420 nan 0.000 0.279 216 P C -0.716 176.458 177.300 -0.210 0.000 1.252 216 P CA -0.556 62.369 63.100 -0.291 0.000 0.811 216 P CB 0.683 31.955 31.700 -0.713 0.000 1.035 217 N N 1.788 120.437 118.700 -0.086 0.000 2.434 217 N HA 0.144 4.884 4.740 -0.001 0.000 0.273 217 N C 0.118 175.628 175.510 -0.000 0.000 1.210 217 N CA 0.364 53.402 53.050 -0.021 0.000 0.992 217 N CB -0.431 38.076 38.487 0.032 0.000 1.355 217 N HN 0.399 nan 8.380 nan 0.000 0.495 218 I N 1.276 121.812 120.570 -0.057 0.000 2.566 218 I HA 0.070 4.239 4.170 -0.001 0.000 0.303 218 I C 1.516 177.629 176.117 -0.007 0.000 0.983 218 I CA -0.470 60.813 61.300 -0.028 0.000 1.235 218 I CB 1.644 39.554 38.000 -0.150 0.000 1.386 218 I HN 0.321 nan 8.210 nan 0.000 0.494 219 Q N 1.447 121.255 119.800 0.014 0.000 2.200 219 Q HA 0.050 4.390 4.340 -0.001 0.000 0.197 219 Q C 0.335 176.332 176.000 -0.004 0.000 0.953 219 Q CA 0.767 56.573 55.803 0.005 0.000 0.851 219 Q CB 0.354 29.102 28.738 0.017 0.000 0.938 219 Q HN 0.815 nan 8.270 nan 0.000 0.488 220 T N -3.832 110.720 114.554 -0.004 0.000 2.916 220 T HA 0.646 4.996 4.350 -0.001 0.000 0.292 220 T C 0.681 175.375 174.700 -0.010 0.000 1.055 220 T CA -0.302 61.799 62.100 0.002 0.000 1.009 220 T CB 1.770 70.649 68.868 0.018 0.000 1.118 220 T HN 0.059 nan 8.240 nan 0.000 0.497 221 A N 1.103 123.940 122.820 0.028 0.000 1.908 221 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 221 A C 1.994 179.562 177.584 -0.025 0.000 1.181 221 A CA 2.048 54.123 52.037 0.064 0.000 0.627 221 A CB -1.123 17.953 19.000 0.126 0.000 0.818 221 A HN 0.929 nan 8.150 nan 0.000 0.445 222 E N -0.216 119.999 120.200 0.025 0.000 2.031 222 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 222 E C 1.921 178.502 176.600 -0.033 0.000 0.994 222 E CA 1.353 57.783 56.400 0.050 0.000 0.800 222 E CB -0.377 29.419 29.700 0.160 0.000 0.752 222 E HN 0.804 nan 8.360 nan 0.000 0.447 223 E N 0.413 120.600 120.200 -0.021 0.000 2.086 223 E HA -0.317 4.033 4.350 -0.001 0.000 0.200 223 E C 1.944 178.468 176.600 -0.127 0.000 1.012 223 E CA 1.462 57.843 56.400 -0.032 0.000 0.812 223 E CB -0.167 29.533 29.700 -0.001 0.000 0.743 223 E HN 0.265 nan 8.360 nan 0.000 0.453 224 A N 0.849 123.512 122.820 -0.261 0.000 1.877 224 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 224 A C 2.251 179.541 177.584 -0.490 0.000 1.186 224 A CA 1.387 53.119 52.037 -0.508 0.000 0.620 224 A CB -0.729 17.662 19.000 -1.015 0.000 0.822 224 A HN 0.319 nan 8.150 nan 0.000 0.443 225 L N -0.214 120.725 121.223 -0.475 0.000 2.012 225 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 225 L C 2.127 178.770 176.870 -0.378 0.000 1.073 225 L CA 1.653 56.130 54.840 -0.605 0.000 0.748 225 L CB -0.795 40.477 42.059 -1.310 0.000 0.891 225 L HN 0.337 nan 8.230 nan 0.000 0.431 226 D N -0.068 120.224 120.400 -0.180 0.000 2.144 226 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 226 D C 2.112 178.403 176.300 -0.016 0.000 0.978 226 D CA 0.979 54.992 54.000 0.021 0.000 0.833 226 D CB -0.213 40.642 40.800 0.092 0.000 0.961 226 D HN 0.157 nan 8.370 nan 0.000 0.470 227 L N 0.907 122.091 121.223 -0.065 0.000 2.083 227 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 227 L C 2.093 178.926 176.870 -0.061 0.000 1.083 227 L CA 1.229 56.039 54.840 -0.049 0.000 0.752 227 L CB -0.378 41.637 42.059 -0.073 0.000 0.899 227 L HN -0.029 nan 8.230 nan 0.000 0.433 228 I N -1.038 119.471 120.570 -0.101 0.000 2.202 228 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 228 I C 2.433 178.542 176.117 -0.014 0.000 1.091 228 I CA 1.509 62.768 61.300 -0.068 0.000 1.368 228 I CB -0.517 37.435 38.000 -0.080 0.000 1.058 228 I HN 0.312 nan 8.210 nan 0.000 0.410 229 V N -1.236 118.683 119.914 0.008 0.000 2.809 229 V HA -0.176 3.944 4.120 -0.001 0.000 0.256 229 V C 1.746 177.866 176.094 0.042 0.000 1.080 229 V CA 1.824 64.158 62.300 0.056 0.000 1.102 229 V CB -0.560 31.341 31.823 0.130 0.000 0.705 229 V HN 0.277 nan 8.190 nan 0.000 0.475 230 D N 1.159 121.575 120.400 0.026 0.000 2.183 230 D HA 0.055 4.694 4.640 -0.001 0.000 0.203 230 D C 2.280 178.585 176.300 0.009 0.000 0.969 230 D CA 1.674 55.686 54.000 0.019 0.000 0.842 230 D CB -0.085 40.724 40.800 0.016 0.000 0.957 230 D HN 0.602 nan 8.370 nan 0.000 0.484 231 A N 0.598 123.421 122.820 0.005 0.000 1.898 231 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 231 A C 2.327 179.924 177.584 0.021 0.000 1.181 231 A CA 0.706 52.745 52.037 0.004 0.000 0.620 231 A CB -0.617 18.377 19.000 -0.010 0.000 0.819 231 A HN 0.162 nan 8.150 nan 0.000 0.442 232 I N -0.056 120.532 120.570 0.031 0.000 2.127 232 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 232 I C 2.484 178.613 176.117 0.021 0.000 1.075 232 I CA 1.916 63.247 61.300 0.051 0.000 1.334 232 I CB -0.391 37.643 38.000 0.056 0.000 1.040 232 I HN 0.319 nan 8.210 nan 0.000 0.405 233 K N 1.129 121.536 120.400 0.011 0.000 2.026 233 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 233 K C 2.322 178.901 176.600 -0.036 0.000 1.048 233 K CA 1.570 57.850 56.287 -0.011 0.000 0.929 233 K CB -0.463 32.037 32.500 0.000 0.000 0.713 233 K HN 0.318 nan 8.250 nan 0.000 0.439 234 A N 2.062 124.868 122.820 -0.023 0.000 1.884 234 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 234 A C 2.500 180.047 177.584 -0.061 0.000 1.197 234 A CA 2.333 54.351 52.037 -0.031 0.000 0.637 234 A CB -1.019 17.972 19.000 -0.015 0.000 0.827 234 A HN 0.388 nan 8.150 nan 0.000 0.450 235 A N -2.238 120.542 122.820 -0.067 0.000 2.024 235 A HA 0.268 4.587 4.320 -0.001 0.000 0.220 235 A C 2.201 179.531 177.584 -0.422 0.000 1.164 235 A CA 1.881 53.829 52.037 -0.149 0.000 0.643 235 A CB -1.059 17.953 19.000 0.020 0.000 0.806 235 A HN 2.176 nan 8.150 nan 0.000 0.451 236 G N -2.852 105.743 108.800 -0.341 0.000 2.144 236 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 236 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 236 G C 0.339 175.022 174.900 -0.361 0.000 0.988 236 G CA 0.409 45.313 45.100 -0.327 0.000 0.659 236 G HN 0.652 nan 8.290 nan 0.000 0.522 237 H N 0.489 119.559 119.070 -0.000 0.000 2.519 237 H HA 0.237 4.793 4.556 -0.001 0.000 0.289 237 H C 0.671 176.000 175.328 0.002 0.000 1.040 237 H CA -0.189 55.857 56.048 -0.004 0.000 1.165 237 H CB 0.115 29.871 29.762 -0.010 0.000 1.462 237 H HN 0.463 nan 8.280 nan 0.000 0.555 238 D N 0.215 120.646 120.400 0.051 0.000 2.531 238 D HA 0.138 4.777 4.640 -0.001 0.000 0.239 238 D C 1.428 177.760 176.300 0.053 0.000 1.144 238 D CA 1.841 55.869 54.000 0.047 0.000 0.869 238 D CB 0.301 41.113 40.800 0.022 0.000 1.160 238 D HN 0.590 nan 8.370 nan 0.000 0.484 239 G N 3.191 112.024 108.800 0.054 0.000 2.175 239 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 239 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 239 G C 0.989 175.921 174.900 0.053 0.000 0.982 239 G CA 0.512 45.642 45.100 0.050 0.000 0.641 239 G HN 0.571 nan 8.290 nan 0.000 0.527 240 K N -0.758 119.676 120.400 0.057 0.000 2.412 240 K HA 0.438 4.757 4.320 -0.001 0.000 0.202 240 K C 0.183 176.789 176.600 0.010 0.000 1.102 240 K CA 0.420 56.733 56.287 0.042 0.000 1.027 240 K CB 1.809 34.334 32.500 0.042 0.000 0.931 240 K HN 0.244 nan 8.250 nan 0.000 0.557 241 V N 3.113 123.032 119.914 0.009 0.000 2.409 241 V HA 0.267 4.387 4.120 -0.001 0.000 0.291 241 V C -0.182 175.898 176.094 -0.024 0.000 1.020 241 V CA -0.996 61.284 62.300 -0.034 0.000 0.848 241 V CB 1.466 33.282 31.823 -0.011 0.000 0.990 241 V HN 0.037 nan 8.190 nan 0.000 0.430 242 K N 3.826 124.184 120.400 -0.071 0.000 2.240 242 K HA 0.728 5.048 4.320 -0.001 0.000 0.237 242 K C -0.734 175.829 176.600 -0.062 0.000 1.027 242 K CA -0.762 55.499 56.287 -0.043 0.000 0.937 242 K CB 2.101 34.576 32.500 -0.042 0.000 1.171 242 K HN 0.449 nan 8.250 nan 0.000 0.479 243 I N -0.177 120.394 120.570 0.001 0.000 2.545 243 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 243 I C 0.075 176.240 176.117 0.079 0.000 1.040 243 I CA -0.641 60.680 61.300 0.036 0.000 1.068 243 I CB 2.310 40.357 38.000 0.078 0.000 1.251 243 I HN 0.580 nan 8.210 nan 0.000 0.424 244 G N 5.605 114.476 108.800 0.117 0.000 2.542 244 G HA2 0.760 4.719 3.960 -0.001 0.000 0.311 244 G HA3 0.760 4.719 3.960 -0.001 0.000 0.311 244 G C -1.644 173.275 174.900 0.031 0.000 1.298 244 G CA -0.368 44.841 45.100 0.181 0.000 0.973 244 G HN 0.237 nan 8.290 nan 0.000 0.487 245 L N 1.277 122.447 121.223 -0.088 0.000 2.381 245 L HA 0.541 4.881 4.340 -0.001 0.000 0.268 245 L C -0.970 175.742 176.870 -0.262 0.000 0.997 245 L CA -0.937 53.741 54.840 -0.271 0.000 0.818 245 L CB 2.282 44.129 42.059 -0.353 0.000 1.310 245 L HN 0.458 nan 8.230 nan 0.000 0.416 246 D N 0.957 121.184 120.400 -0.289 0.000 2.453 246 D HA 0.272 4.912 4.640 -0.001 0.000 0.238 246 D C 0.336 176.472 176.300 -0.274 0.000 1.088 246 D CA -0.277 53.589 54.000 -0.224 0.000 0.854 246 D CB 1.450 42.173 40.800 -0.128 0.000 1.076 246 D HN 0.564 nan 8.370 nan 0.000 0.533 247 C N 2.702 121.833 119.300 -0.281 0.000 2.505 247 C HA 0.332 4.792 4.460 -0.001 0.000 0.279 247 C C 1.542 176.455 174.990 -0.129 0.000 1.316 247 C CA 0.484 59.371 59.018 -0.217 0.000 1.720 247 C CB -1.035 26.525 27.740 -0.300 0.000 2.050 247 C HN 0.889 nan 8.230 nan 0.000 0.493 248 A N 0.900 123.607 122.820 -0.189 0.000 2.687 248 A HA -0.243 4.077 4.320 -0.001 0.000 0.299 248 A C 1.502 178.913 177.584 -0.290 0.000 1.497 248 A CA 0.843 52.776 52.037 -0.175 0.000 0.751 248 A CB -1.910 17.017 19.000 -0.122 0.000 1.048 248 A HN 0.523 nan 8.150 nan 0.000 0.464 249 S N -0.356 115.052 115.700 -0.486 0.000 2.380 249 S HA -0.220 4.249 4.470 -0.001 0.000 0.229 249 S C 2.291 176.325 174.600 -0.944 0.000 1.043 249 S CA 1.991 59.579 58.200 -1.021 0.000 1.038 249 S CB -0.255 62.434 63.200 -0.852 0.000 0.872 249 S HN 1.059 nan 8.310 nan 0.000 0.456 250 S N 0.889 116.336 115.700 -0.422 0.000 2.378 250 S HA -0.220 4.250 4.470 -0.001 0.000 0.229 250 S C 1.738 176.178 174.600 -0.266 0.000 1.052 250 S CA 1.567 59.652 58.200 -0.192 0.000 1.084 250 S CB -0.650 62.486 63.200 -0.107 0.000 0.950 250 S HN 0.455 nan 8.310 nan 0.000 0.440 251 E N 0.443 120.421 120.200 -0.371 0.000 2.312 251 E HA -0.196 4.154 4.350 -0.001 0.000 0.209 251 E C 0.972 177.233 176.600 -0.565 0.000 1.047 251 E CA 1.300 57.456 56.400 -0.407 0.000 0.840 251 E CB -0.257 29.191 29.700 -0.419 0.000 0.738 251 E HN 0.846 nan 8.360 nan 0.000 0.478 252 F N -3.671 115.979 119.950 -0.500 0.000 2.811 252 F HA 0.311 4.837 4.527 -0.001 0.000 0.342 252 F C -0.127 175.620 175.800 -0.088 0.000 1.203 252 F CA -1.052 56.693 58.000 -0.424 0.000 1.173 252 F CB -0.363 38.340 39.000 -0.495 0.000 1.094 252 F HN -0.217 nan 8.300 nan 0.000 0.510 253 F N 3.794 123.583 119.950 -0.270 0.000 2.451 253 F HA 0.454 4.980 4.527 -0.001 0.000 0.356 253 F C 0.208 175.843 175.800 -0.276 0.000 1.178 253 F CA -1.298 56.517 58.000 -0.307 0.000 1.210 253 F CB 0.329 39.176 39.000 -0.256 0.000 1.504 253 F HN -0.024 nan 8.300 nan 0.000 0.598 254 K N 5.212 125.238 120.400 -0.623 0.000 2.180 254 K HA 0.063 4.383 4.320 -0.001 0.000 0.250 254 K C 0.726 177.066 176.600 -0.434 0.000 1.135 254 K CA 0.023 55.979 56.287 -0.552 0.000 1.037 254 K CB 0.248 32.154 32.500 -0.990 0.000 1.624 254 K HN 0.755 nan 8.250 nan 0.000 0.382 255 D N 1.955 121.953 120.400 -0.670 0.000 4.306 255 D HA -0.354 4.286 4.640 -0.001 0.000 0.331 255 D C 1.447 177.363 176.300 -0.639 0.000 0.940 255 D CA 2.614 56.237 54.000 -0.627 0.000 1.695 255 D CB -0.814 39.852 40.800 -0.223 0.000 0.949 255 D HN 0.582 nan 8.370 nan 0.000 0.546 256 G N 0.099 108.742 108.800 -0.262 0.000 2.552 256 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.216 256 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.216 256 G C 0.907 175.681 174.900 -0.210 0.000 1.240 256 G CA 1.884 46.913 45.100 -0.117 0.000 0.796 256 G HN 0.592 nan 8.290 nan 0.000 0.568 257 K N -2.162 118.129 120.400 -0.182 0.000 1.850 257 K HA 0.481 4.801 4.320 -0.001 0.000 0.251 257 K C -1.448 174.977 176.600 -0.291 0.000 0.971 257 K CA -0.944 55.251 56.287 -0.154 0.000 0.853 257 K CB 0.735 33.334 32.500 0.164 0.000 1.870 257 K HN -0.004 nan 8.250 nan 0.000 0.704 258 Y N 1.606 122.041 120.300 0.225 0.000 2.593 258 Y HA 0.154 4.703 4.550 -0.001 0.000 0.331 258 Y C -0.591 175.369 175.900 0.099 0.000 0.986 258 Y CA -1.132 57.103 58.100 0.226 0.000 1.262 258 Y CB 0.471 39.101 38.460 0.283 0.000 1.098 258 Y HN 0.391 nan 8.280 nan 0.000 0.506 259 D N 3.539 123.937 120.400 -0.004 0.000 2.402 259 D HA 0.063 4.702 4.640 -0.001 0.000 0.235 259 D C 0.798 177.107 176.300 0.015 0.000 1.226 259 D CA 0.149 53.947 54.000 -0.338 0.000 0.918 259 D CB 0.695 40.946 40.800 -0.914 0.000 1.043 259 D HN 0.400 nan 8.370 nan 0.000 0.506 260 L N 2.875 124.088 121.223 -0.015 0.000 1.970 260 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 260 L C 1.713 178.570 176.870 -0.021 0.000 1.071 260 L CA 1.470 56.226 54.840 -0.141 0.000 0.751 260 L CB -0.471 41.530 42.059 -0.098 0.000 0.889 260 L HN 0.443 nan 8.230 nan 0.000 0.432 261 D N -0.351 120.059 120.400 0.016 0.000 2.652 261 D HA -0.108 4.532 4.640 -0.001 0.000 0.247 261 D C 1.806 178.104 176.300 -0.003 0.000 1.232 261 D CA -0.130 53.864 54.000 -0.010 0.000 0.863 261 D CB -0.142 40.668 40.800 0.016 0.000 1.023 261 D HN 0.300 nan 8.370 nan 0.000 0.474 262 F N 0.409 120.296 119.950 -0.106 0.000 2.214 262 F HA -0.163 4.364 4.527 -0.001 0.000 0.302 262 F C 1.479 177.265 175.800 -0.025 0.000 1.063 262 F CA 0.887 58.846 58.000 -0.067 0.000 1.319 262 F CB -0.857 38.138 39.000 -0.009 0.000 1.046 262 F HN -0.068 nan 8.300 nan 0.000 0.505 263 K N 1.168 121.213 120.400 -0.592 0.000 2.551 263 K HA -0.104 4.215 4.320 -0.001 0.000 0.192 263 K C 1.427 177.914 176.600 -0.188 0.000 1.027 263 K CA 0.304 56.315 56.287 -0.459 0.000 1.059 263 K CB -0.543 31.633 32.500 -0.541 0.000 0.831 263 K HN 0.313 nan 8.250 nan 0.000 0.508 264 N N 2.374 121.015 118.700 -0.097 0.000 1.867 264 N HA -0.218 4.521 4.740 -0.001 0.000 0.147 264 N C -1.099 174.410 175.510 -0.002 0.000 0.702 264 N CA 2.270 55.313 53.050 -0.011 0.000 0.836 264 N CB -0.805 37.721 38.487 0.067 0.000 0.873 264 N HN 0.125 nan 8.380 nan 0.000 1.165 265 P HA 0.178 nan 4.420 nan 0.000 0.260 265 P C -0.592 176.748 177.300 0.066 0.000 1.222 265 P CA 0.378 63.496 63.100 0.030 0.000 0.843 265 P CB -0.078 31.634 31.700 0.021 0.000 1.159 266 N N 0.989 119.723 118.700 0.057 0.000 3.178 266 N HA 0.060 4.800 4.740 -0.001 0.000 0.300 266 N C 0.105 175.675 175.510 0.101 0.000 1.242 266 N CA -0.152 52.937 53.050 0.065 0.000 1.192 266 N CB -0.303 38.209 38.487 0.041 0.000 1.463 266 N HN -0.028 nan 8.380 nan 0.000 0.539 267 S N 1.921 117.714 115.700 0.155 0.000 3.064 267 S HA -0.127 4.343 4.470 -0.001 0.000 0.291 267 S C 0.099 174.899 174.600 0.334 0.000 0.958 267 S CA -0.700 57.676 58.200 0.294 0.000 1.775 267 S CB -0.550 62.870 63.200 0.367 0.000 1.466 267 S HN 0.326 nan 8.310 nan 0.000 0.636 268 D N 3.502 124.071 120.400 0.280 0.000 2.719 268 D HA -0.086 4.553 4.640 -0.001 0.000 0.265 268 D C 0.818 177.175 176.300 0.095 0.000 1.360 268 D CA 0.326 54.435 54.000 0.180 0.000 1.438 268 D CB 0.078 40.986 40.800 0.180 0.000 1.158 268 D HN 0.593 nan 8.370 nan 0.000 0.537 269 K N 0.684 120.895 120.400 -0.315 0.000 2.159 269 K HA -0.082 4.238 4.320 -0.001 0.000 0.242 269 K C 0.918 177.100 176.600 -0.696 0.000 1.043 269 K CA -0.048 55.524 56.287 -1.192 0.000 0.856 269 K CB 0.638 32.578 32.500 -0.933 0.000 1.072 269 K HN 0.242 nan 8.250 nan 0.000 0.514 270 S N -0.463 114.824 115.700 -0.689 0.000 2.115 270 S HA -0.224 4.246 4.470 -0.001 0.000 0.227 270 S C 0.666 175.219 174.600 -0.078 0.000 1.127 270 S CA 2.096 60.139 58.200 -0.263 0.000 1.645 270 S CB -0.867 62.221 63.200 -0.188 0.000 2.159 270 S HN 0.769 nan 8.310 nan 0.000 0.584 271 K N 0.144 120.525 120.400 -0.031 0.000 2.827 271 K HA 0.123 4.442 4.320 -0.001 0.000 0.222 271 K C -1.244 175.586 176.600 0.383 0.000 1.114 271 K CA -0.246 56.127 56.287 0.143 0.000 1.206 271 K CB 0.128 32.700 32.500 0.120 0.000 1.035 271 K HN 0.281 nan 8.250 nan 0.000 0.464 272 W N 1.469 122.802 121.300 0.054 0.000 2.478 272 W HA 0.375 5.035 4.660 -0.001 0.000 0.318 272 W C -0.219 176.354 176.519 0.089 0.000 1.062 272 W CA -0.997 56.395 57.345 0.079 0.000 1.210 272 W CB 0.558 30.045 29.460 0.044 0.000 1.325 272 W HN -0.048 nan 8.180 nan 0.000 0.496 273 L N 2.322 123.748 121.223 0.339 0.000 2.358 273 L HA 0.739 5.078 4.340 -0.001 0.000 0.268 273 L C 0.779 177.824 176.870 0.292 0.000 1.032 273 L CA -1.068 53.934 54.840 0.270 0.000 0.805 273 L CB 1.157 43.351 42.059 0.226 0.000 1.253 273 L HN 0.374 nan 8.230 nan 0.000 0.452 274 T N -2.435 112.256 114.554 0.228 0.000 2.823 274 T HA 0.424 4.774 4.350 -0.001 0.000 0.279 274 T C 1.073 175.891 174.700 0.197 0.000 0.998 274 T CA -0.108 62.110 62.100 0.196 0.000 0.994 274 T CB 1.684 70.611 68.868 0.098 0.000 0.960 274 T HN 0.783 nan 8.240 nan 0.000 0.448 275 G N 3.882 112.808 108.800 0.210 0.000 3.051 275 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.266 275 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.266 275 G C -0.830 174.048 174.900 -0.037 0.000 1.060 275 G CA 1.362 46.452 45.100 -0.017 0.000 0.757 275 G HN 0.733 nan 8.290 nan 0.000 0.926 276 P HA -0.187 nan 4.420 nan 0.000 0.220 276 P C 1.693 179.013 177.300 0.032 0.000 1.144 276 P CA 1.955 64.963 63.100 -0.153 0.000 0.808 276 P CB -0.211 31.280 31.700 -0.348 0.000 0.763 277 Q N -1.781 118.049 119.800 0.051 0.000 2.089 277 Q HA -0.033 4.306 4.340 -0.001 0.000 0.195 277 Q C 2.043 178.054 176.000 0.018 0.000 0.963 277 Q CA 0.520 56.360 55.803 0.062 0.000 0.834 277 Q CB -0.792 27.998 28.738 0.086 0.000 0.906 277 Q HN 0.169 nan 8.270 nan 0.000 0.452 278 L N 1.472 122.691 121.223 -0.006 0.000 2.017 278 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 278 L C 2.261 178.818 176.870 -0.521 0.000 1.073 278 L CA 1.996 56.664 54.840 -0.288 0.000 0.745 278 L CB -1.170 40.762 42.059 -0.211 0.000 0.894 278 L HN 0.180 nan 8.230 nan 0.000 0.432 279 A N -0.921 121.826 122.820 -0.121 0.000 2.042 279 A HA -0.271 4.049 4.320 -0.001 0.000 0.222 279 A C 1.971 179.685 177.584 0.218 0.000 1.167 279 A CA 2.173 54.212 52.037 0.004 0.000 0.649 279 A CB -0.721 18.502 19.000 0.371 0.000 0.809 279 A HN 0.624 nan 8.150 nan 0.000 0.457 280 D N -0.910 119.572 120.400 0.138 0.000 2.183 280 D HA -0.045 4.595 4.640 -0.001 0.000 0.205 280 D C 1.883 178.263 176.300 0.133 0.000 0.962 280 D CA 1.112 55.237 54.000 0.208 0.000 0.849 280 D CB -0.155 40.734 40.800 0.149 0.000 0.978 280 D HN 0.433 nan 8.370 nan 0.000 0.488 281 L N 0.864 122.069 121.223 -0.031 0.000 2.017 281 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 281 L C 2.100 179.006 176.870 0.060 0.000 1.073 281 L CA 1.592 56.410 54.840 -0.036 0.000 0.745 281 L CB -0.892 41.073 42.059 -0.158 0.000 0.894 281 L HN -0.083 nan 8.230 nan 0.000 0.432 282 Y N 0.358 120.637 120.300 -0.035 0.000 2.014 282 Y HA -0.317 4.233 4.550 -0.001 0.000 0.272 282 Y C 2.844 178.783 175.900 0.065 0.000 1.164 282 Y CA 1.961 60.015 58.100 -0.076 0.000 1.114 282 Y CB -1.535 36.718 38.460 -0.346 0.000 0.961 282 Y HN 0.407 nan 8.280 nan 0.000 0.489 283 H N -1.345 117.963 119.070 0.397 0.000 2.353 283 H HA -0.186 4.370 4.556 -0.001 0.000 0.298 283 H C 2.616 178.057 175.328 0.188 0.000 1.103 283 H CA 2.036 58.261 56.048 0.295 0.000 1.293 283 H CB -0.273 29.642 29.762 0.256 0.000 1.372 283 H HN 0.238 nan 8.280 nan 0.000 0.501 284 S N -0.060 115.808 115.700 0.281 0.000 2.353 284 S HA -0.158 4.311 4.470 -0.001 0.000 0.222 284 S C 2.107 176.818 174.600 0.186 0.000 1.035 284 S CA 1.363 59.676 58.200 0.187 0.000 1.025 284 S CB -0.362 62.921 63.200 0.139 0.000 0.902 284 S HN 0.328 nan 8.310 nan 0.000 0.440 285 L N 0.903 122.263 121.223 0.228 0.000 2.046 285 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 285 L C 2.717 179.759 176.870 0.286 0.000 1.077 285 L CA 1.549 56.575 54.840 0.310 0.000 0.747 285 L CB -0.598 41.643 42.059 0.304 0.000 0.896 285 L HN 0.406 nan 8.230 nan 0.000 0.432 286 M N -0.281 119.448 119.600 0.215 0.000 2.267 286 M HA -0.209 4.271 4.480 -0.001 0.000 0.263 286 M C 2.000 178.378 176.300 0.130 0.000 1.063 286 M CA 1.689 57.090 55.300 0.167 0.000 1.090 286 M CB -0.461 32.219 32.600 0.134 0.000 1.392 286 M HN 0.225 nan 8.290 nan 0.000 0.422 287 K N -0.085 120.383 120.400 0.113 0.000 2.186 287 K HA -0.033 4.286 4.320 -0.001 0.000 0.202 287 K C 2.029 178.611 176.600 -0.029 0.000 1.052 287 K CA 0.750 57.067 56.287 0.051 0.000 0.965 287 K CB -0.139 32.390 32.500 0.049 0.000 0.746 287 K HN 0.187 nan 8.250 nan 0.000 0.457 288 R N 0.079 120.521 120.500 -0.097 0.000 2.210 288 R HA 0.070 4.410 4.340 -0.001 0.000 0.203 288 R C -0.415 175.566 176.300 -0.531 0.000 1.010 288 R CA 0.593 56.453 56.100 -0.400 0.000 1.008 288 R CB 0.323 30.228 30.300 -0.659 0.000 0.923 288 R HN 0.017 nan 8.270 nan 0.000 0.469 289 Y N -0.667 119.669 120.300 0.060 0.000 2.545 289 Y HA 0.393 4.942 4.550 -0.001 0.000 0.348 289 Y C -2.061 173.874 175.900 0.057 0.000 1.002 289 Y CA -3.298 54.838 58.100 0.059 0.000 1.039 289 Y CB 1.830 40.333 38.460 0.072 0.000 1.271 289 Y HN -0.069 nan 8.280 nan 0.000 0.467 290 P HA 0.174 nan 4.420 nan 0.000 0.225 290 P C -0.359 177.020 177.300 0.130 0.000 1.768 290 P CA 0.437 63.620 63.100 0.138 0.000 0.943 290 P CB -0.571 31.194 31.700 0.109 0.000 1.936 291 I N 0.853 121.509 120.570 0.143 0.000 2.575 291 I HA 0.008 4.178 4.170 -0.001 0.000 0.285 291 I C 1.713 177.895 176.117 0.109 0.000 1.085 291 I CA -0.131 61.238 61.300 0.115 0.000 1.403 291 I CB 1.449 39.511 38.000 0.103 0.000 1.409 291 I HN -0.028 nan 8.210 nan 0.000 0.557 292 V N 0.815 120.810 119.914 0.135 0.000 3.485 292 V HA 0.305 4.424 4.120 -0.001 0.000 0.280 292 V C 0.319 176.548 176.094 0.225 0.000 1.495 292 V CA -0.064 62.353 62.300 0.196 0.000 1.018 292 V CB 0.616 32.616 31.823 0.295 0.000 0.818 292 V HN 0.658 nan 8.190 nan 0.000 0.436 293 S N -0.050 115.754 115.700 0.173 0.000 2.566 293 S HA 0.790 5.260 4.470 -0.001 0.000 0.273 293 S C -1.340 173.256 174.600 -0.006 0.000 1.157 293 S CA -0.415 57.849 58.200 0.107 0.000 0.938 293 S CB 1.758 65.053 63.200 0.158 0.000 1.087 293 S HN 0.345 nan 8.310 nan 0.000 0.474 294 I N 3.492 124.014 120.570 -0.080 0.000 2.410 294 I HA 0.425 4.594 4.170 -0.001 0.000 0.286 294 I C -0.071 175.928 176.117 -0.197 0.000 1.009 294 I CA -0.403 60.779 61.300 -0.196 0.000 1.111 294 I CB 1.756 39.571 38.000 -0.307 0.000 1.262 294 I HN 0.625 nan 8.210 nan 0.000 0.443 295 E N 5.586 125.653 120.200 -0.221 0.000 2.222 295 E HA 0.157 4.506 4.350 -0.001 0.000 0.272 295 E C -0.613 175.840 176.600 -0.244 0.000 0.982 295 E CA -0.506 55.797 56.400 -0.162 0.000 0.842 295 E CB 0.995 30.621 29.700 -0.123 0.000 1.144 295 E HN 0.489 nan 8.360 nan 0.000 0.397 296 D N 3.415 123.737 120.400 -0.131 0.000 2.720 296 D HA -0.149 4.491 4.640 -0.001 0.000 0.229 296 D C -1.753 174.187 176.300 -0.601 0.000 1.198 296 D CA 0.359 54.268 54.000 -0.152 0.000 0.639 296 D CB -0.475 40.302 40.800 -0.037 0.000 1.003 296 D HN 0.430 nan 8.370 nan 0.000 0.411 297 P HA -0.129 nan 4.420 nan 0.000 0.219 297 P C 0.333 176.544 177.300 -1.815 0.000 1.146 297 P CA 1.207 63.484 63.100 -1.372 0.000 0.808 297 P CB 0.205 31.009 31.700 -1.493 0.000 0.779 298 F N -1.272 117.977 119.950 -1.168 0.000 2.620 298 F HA 0.626 5.152 4.527 -0.001 0.000 0.320 298 F C 0.720 176.258 175.800 -0.438 0.000 1.069 298 F CA -1.668 55.763 58.000 -0.947 0.000 0.953 298 F CB 0.439 38.841 39.000 -0.997 0.000 1.322 298 F HN -0.228 nan 8.300 nan 0.000 0.479 299 A N 0.274 123.052 122.820 -0.070 0.000 2.366 299 A HA 0.227 4.546 4.320 -0.001 0.000 0.250 299 A C 1.095 178.713 177.584 0.058 0.000 1.099 299 A CA -0.084 51.872 52.037 -0.135 0.000 0.794 299 A CB -0.115 18.566 19.000 -0.532 0.000 1.056 299 A HN 0.924 nan 8.150 nan 0.000 0.499 300 E N -0.687 119.491 120.200 -0.036 0.000 2.533 300 E HA -0.080 4.270 4.350 -0.001 0.000 0.201 300 E C -0.629 175.793 176.600 -0.296 0.000 1.097 300 E CA 1.120 57.447 56.400 -0.122 0.000 0.887 300 E CB -0.018 29.657 29.700 -0.041 0.000 0.855 300 E HN 0.608 nan 8.360 nan 0.000 0.540 301 D N 0.175 120.415 120.400 -0.267 0.000 2.249 301 D HA -0.060 4.579 4.640 -0.001 0.000 0.371 301 D C -0.167 176.059 176.300 -0.124 0.000 1.055 301 D CA -0.066 53.758 54.000 -0.293 0.000 0.897 301 D CB -0.042 40.798 40.800 0.066 0.000 1.466 301 D HN 0.028 nan 8.370 nan 0.000 0.516 302 D N 0.394 120.762 120.400 -0.054 0.000 2.924 302 D HA -0.054 4.586 4.640 -0.001 0.000 0.239 302 D C 0.967 177.452 176.300 0.309 0.000 1.198 302 D CA 0.028 54.078 54.000 0.083 0.000 0.958 302 D CB -0.617 40.102 40.800 -0.135 0.000 1.169 302 D HN 0.212 nan 8.370 nan 0.000 0.438 303 W N 0.504 121.924 121.300 0.199 0.000 2.313 303 W HA -0.176 4.484 4.660 -0.001 0.000 0.293 303 W C 2.159 178.803 176.519 0.207 0.000 1.216 303 W CA 0.560 58.000 57.345 0.159 0.000 1.223 303 W CB -0.209 29.266 29.460 0.026 0.000 1.138 303 W HN 0.256 nan 8.180 nan 0.000 0.535 304 E N 0.125 120.545 120.200 0.368 0.000 2.035 304 E HA -0.304 4.045 4.350 -0.001 0.000 0.204 304 E C 2.305 179.015 176.600 0.183 0.000 1.025 304 E CA 1.822 58.359 56.400 0.227 0.000 0.835 304 E CB -0.612 29.176 29.700 0.147 0.000 0.764 304 E HN 0.285 nan 8.360 nan 0.000 0.457 305 A N -0.215 122.632 122.820 0.045 0.000 2.119 305 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 305 A C 1.567 178.972 177.584 -0.299 0.000 1.153 305 A CA 0.560 52.404 52.037 -0.322 0.000 0.692 305 A CB -0.662 17.773 19.000 -0.942 0.000 0.799 305 A HN 0.321 nan 8.150 nan 0.000 0.458 306 W N 0.628 121.915 121.300 -0.022 0.000 2.380 306 W HA -0.107 4.552 4.660 -0.001 0.000 0.317 306 W C 2.758 179.448 176.519 0.285 0.000 1.196 306 W CA 1.682 59.158 57.345 0.219 0.000 1.307 306 W CB -0.756 28.824 29.460 0.201 0.000 1.157 306 W HN 0.254 nan 8.180 nan 0.000 0.483 307 S N -0.930 115.059 115.700 0.480 0.000 2.359 307 S HA -0.327 4.143 4.470 -0.001 0.000 0.224 307 S C 1.696 176.490 174.600 0.323 0.000 1.035 307 S CA 1.680 60.110 58.200 0.383 0.000 1.018 307 S CB -1.103 62.269 63.200 0.287 0.000 0.876 307 S HN 0.372 nan 8.310 nan 0.000 0.448 308 H N 0.419 119.622 119.070 0.223 0.000 2.265 308 H HA -0.191 4.365 4.556 -0.001 0.000 0.293 308 H C 2.113 177.592 175.328 0.252 0.000 1.089 308 H CA 2.211 58.359 56.048 0.167 0.000 1.244 308 H CB -0.551 29.249 29.762 0.064 0.000 1.355 308 H HN 0.429 nan 8.280 nan 0.000 0.485 309 F N 0.675 120.678 119.950 0.088 0.000 2.113 309 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 309 F C 2.554 178.421 175.800 0.113 0.000 1.103 309 F CA 1.287 59.380 58.000 0.156 0.000 1.248 309 F CB -1.173 38.041 39.000 0.358 0.000 0.999 309 F HN 0.139 nan 8.300 nan 0.000 0.475 310 F N 1.604 121.594 119.950 0.068 0.000 2.111 310 F HA -0.326 4.201 4.527 -0.001 0.000 0.300 310 F C 2.292 178.028 175.800 -0.107 0.000 1.088 310 F CA 2.247 60.227 58.000 -0.033 0.000 1.243 310 F CB -0.677 38.391 39.000 0.114 0.000 0.996 310 F HN -0.060 nan 8.300 nan 0.000 0.483 311 K N -1.132 119.178 120.400 -0.150 0.000 2.052 311 K HA -0.249 4.070 4.320 -0.001 0.000 0.215 311 K C 1.578 178.003 176.600 -0.293 0.000 1.053 311 K CA 2.401 58.577 56.287 -0.185 0.000 0.934 311 K CB -0.709 31.709 32.500 -0.138 0.000 0.717 311 K HN 0.497 nan 8.250 nan 0.000 0.450 312 T N -3.497 110.875 114.554 -0.302 0.000 3.200 312 T HA 0.470 4.820 4.350 -0.001 0.000 0.284 312 T C 1.278 175.819 174.700 -0.266 0.000 1.009 312 T CA 0.090 62.038 62.100 -0.252 0.000 0.907 312 T CB 0.869 69.630 68.868 -0.178 0.000 1.120 312 T HN 0.140 nan 8.240 nan 0.000 0.534 313 A N 1.972 124.446 122.820 -0.577 0.000 1.858 313 A HA 0.439 4.758 4.320 -0.001 0.000 0.216 313 A C 2.401 179.776 177.584 -0.348 0.000 1.190 313 A CA 1.519 53.156 52.037 -0.668 0.000 0.617 313 A CB -1.444 16.989 19.000 -0.945 0.000 0.827 313 A HN 1.597 nan 8.150 nan 0.000 0.443 314 G N -1.265 107.313 108.800 -0.370 0.000 2.184 314 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 314 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 314 G C 0.303 175.086 174.900 -0.195 0.000 0.975 314 G CA 0.755 45.708 45.100 -0.244 0.000 0.642 314 G HN 1.580 nan 8.290 nan 0.000 0.536 315 I N -3.012 117.437 120.570 -0.202 0.000 3.002 315 I HA 0.764 4.934 4.170 -0.001 0.000 0.310 315 I C 0.217 176.225 176.117 -0.181 0.000 1.087 315 I CA -1.507 59.703 61.300 -0.150 0.000 1.017 315 I CB 1.540 39.503 38.000 -0.061 0.000 1.226 315 I HN 0.118 nan 8.210 nan 0.000 0.443 316 Q N 2.320 122.007 119.800 -0.188 0.000 2.286 316 Q HA 0.256 4.595 4.340 -0.001 0.000 0.290 316 Q C -1.535 174.427 176.000 -0.063 0.000 1.049 316 Q CA 0.446 56.124 55.803 -0.210 0.000 0.923 316 Q CB 0.626 29.303 28.738 -0.100 0.000 1.183 316 Q HN 0.624 nan 8.270 nan 0.000 0.383 317 I N 4.769 125.328 120.570 -0.019 0.000 2.439 317 I HA 0.224 4.394 4.170 -0.001 0.000 0.285 317 I C -1.053 175.062 176.117 -0.003 0.000 1.021 317 I CA -0.485 60.849 61.300 0.056 0.000 1.091 317 I CB 2.056 40.199 38.000 0.238 0.000 1.242 317 I HN 0.457 nan 8.210 nan 0.000 0.439 318 V N 5.658 125.578 119.914 0.010 0.000 2.439 318 V HA 0.710 4.829 4.120 -0.001 0.000 0.282 318 V C 0.447 176.604 176.094 0.104 0.000 1.039 318 V CA -0.719 61.574 62.300 -0.012 0.000 0.913 318 V CB 1.340 33.129 31.823 -0.056 0.000 0.983 318 V HN 0.773 nan 8.190 nan 0.000 0.460 319 A N 2.909 125.730 122.820 0.001 0.000 2.249 319 A HA 0.589 4.909 4.320 -0.001 0.000 0.314 319 A C 0.239 177.818 177.584 -0.008 0.000 1.290 319 A CA -0.291 51.717 52.037 -0.048 0.000 0.893 319 A CB 0.735 19.624 19.000 -0.185 0.000 1.165 319 A HN 0.894 nan 8.150 nan 0.000 0.530 320 D N 1.326 121.730 120.400 0.007 0.000 3.013 320 D HA -0.010 4.630 4.640 -0.001 0.000 0.256 320 D C 0.688 176.973 176.300 -0.026 0.000 1.573 320 D CA 0.652 54.651 54.000 -0.001 0.000 1.197 320 D CB 0.201 41.005 40.800 0.006 0.000 1.041 320 D HN 0.348 nan 8.370 nan 0.000 0.304 321 D N 0.142 120.529 120.400 -0.023 0.000 2.178 321 D HA -0.083 4.557 4.640 -0.001 0.000 0.202 321 D C 2.092 178.340 176.300 -0.087 0.000 0.974 321 D CA 0.330 54.309 54.000 -0.035 0.000 0.841 321 D CB -0.229 40.555 40.800 -0.027 0.000 0.953 321 D HN 0.191 nan 8.370 nan 0.000 0.478 322 L N 0.561 121.654 121.223 -0.217 0.000 2.187 322 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 322 L C 1.916 178.540 176.870 -0.409 0.000 1.100 322 L CA 1.879 56.399 54.840 -0.532 0.000 0.765 322 L CB -0.304 41.083 42.059 -1.121 0.000 0.904 322 L HN 0.107 nan 8.230 nan 0.000 0.437 323 T N -4.685 109.747 114.554 -0.203 0.000 2.999 323 T HA 0.134 4.483 4.350 -0.001 0.000 0.247 323 T C 0.915 175.600 174.700 -0.024 0.000 1.012 323 T CA 0.384 62.435 62.100 -0.082 0.000 1.048 323 T CB -0.375 68.484 68.868 -0.014 0.000 1.020 323 T HN 0.574 nan 8.240 nan 0.000 0.478 324 V N 1.115 121.022 119.914 -0.012 0.000 5.359 324 V HA -0.257 3.863 4.120 -0.001 0.000 0.278 324 V C 0.423 176.519 176.094 0.002 0.000 0.622 324 V CA 0.814 63.119 62.300 0.009 0.000 0.649 324 V CB -3.537 28.311 31.823 0.043 0.000 0.408 324 V HN 0.810 nan 8.190 nan 0.000 0.918 325 T N -1.590 112.961 114.554 -0.006 0.000 3.978 325 T HA -0.281 4.068 4.350 -0.001 0.000 0.339 325 T C 0.257 174.941 174.700 -0.026 0.000 0.764 325 T CA 1.642 63.732 62.100 -0.016 0.000 1.874 325 T CB -1.576 67.285 68.868 -0.011 0.000 1.901 325 T HN 1.410 nan 8.240 nan 0.000 0.814 326 N N 1.108 119.792 118.700 -0.026 0.000 2.408 326 N HA 0.334 5.074 4.740 -0.001 0.000 0.280 326 N C -2.000 173.475 175.510 -0.058 0.000 1.002 326 N CA -2.414 50.617 53.050 -0.033 0.000 0.907 326 N CB 2.027 40.507 38.487 -0.013 0.000 1.161 326 N HN -0.091 nan 8.380 nan 0.000 0.488 327 P HA -0.055 nan 4.420 nan 0.000 0.239 327 P C 0.825 178.069 177.300 -0.093 0.000 1.184 327 P CA 0.737 63.779 63.100 -0.096 0.000 0.760 327 P CB 0.425 32.073 31.700 -0.087 0.000 0.884 328 K N 0.666 121.023 120.400 -0.070 0.000 2.202 328 K HA 0.055 4.374 4.320 -0.001 0.000 0.201 328 K C 1.684 178.249 176.600 -0.059 0.000 1.051 328 K CA 0.597 56.842 56.287 -0.070 0.000 0.977 328 K CB 0.217 32.681 32.500 -0.059 0.000 0.792 328 K HN 0.050 nan 8.250 nan 0.000 0.469 329 R N 0.399 120.886 120.500 -0.023 0.000 2.246 329 R HA 0.084 4.423 4.340 -0.001 0.000 0.199 329 R C 2.015 178.375 176.300 0.101 0.000 0.984 329 R CA 0.162 56.314 56.100 0.087 0.000 1.015 329 R CB -0.011 30.345 30.300 0.092 0.000 0.930 329 R HN 0.105 nan 8.270 nan 0.000 0.475 330 I N 1.534 122.073 120.570 -0.051 0.000 2.163 330 I HA -0.136 4.034 4.170 -0.001 0.000 0.240 330 I C 2.622 178.594 176.117 -0.242 0.000 1.081 330 I CA 1.065 62.244 61.300 -0.202 0.000 1.353 330 I CB -1.563 36.240 38.000 -0.329 0.000 1.054 330 I HN 0.056 nan 8.210 nan 0.000 0.407 331 A N 0.719 123.418 122.820 -0.201 0.000 1.884 331 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 331 A C 2.465 179.945 177.584 -0.174 0.000 1.197 331 A CA 3.073 54.995 52.037 -0.191 0.000 0.637 331 A CB -1.397 17.509 19.000 -0.157 0.000 0.827 331 A HN 0.458 nan 8.150 nan 0.000 0.450 332 T N 0.462 114.901 114.554 -0.193 0.000 2.607 332 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 332 T C 2.234 176.795 174.700 -0.231 0.000 1.049 332 T CA 2.195 64.078 62.100 -0.363 0.000 1.162 332 T CB -0.759 67.635 68.868 -0.790 0.000 0.863 332 T HN 0.701 nan 8.240 nan 0.000 0.424 333 A N 0.940 123.821 122.820 0.100 0.000 1.917 333 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 333 A C 2.360 180.090 177.584 0.244 0.000 1.182 333 A CA 1.553 53.815 52.037 0.374 0.000 0.633 333 A CB -0.916 18.369 19.000 0.475 0.000 0.819 333 A HN 0.543 nan 8.150 nan 0.000 0.448 334 I N -0.944 119.678 120.570 0.086 0.000 2.202 334 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 334 I C 2.700 178.838 176.117 0.036 0.000 1.091 334 I CA 1.554 62.886 61.300 0.054 0.000 1.368 334 I CB -0.261 37.587 38.000 -0.254 0.000 1.058 334 I HN 0.411 nan 8.210 nan 0.000 0.410 335 E N 1.350 121.523 120.200 -0.045 0.000 2.077 335 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 335 E C 1.921 178.500 176.600 -0.036 0.000 0.989 335 E CA 1.457 57.822 56.400 -0.059 0.000 0.800 335 E CB 0.108 29.736 29.700 -0.119 0.000 0.746 335 E HN 0.160 nan 8.360 nan 0.000 0.452 336 K N 0.793 121.167 120.400 -0.042 0.000 2.366 336 K HA 0.017 4.337 4.320 -0.001 0.000 0.198 336 K C 0.202 176.848 176.600 0.076 0.000 1.044 336 K CA 0.334 56.624 56.287 0.005 0.000 0.973 336 K CB -0.054 32.461 32.500 0.024 0.000 0.767 336 K HN 0.125 nan 8.250 nan 0.000 0.475 337 K N -1.216 119.219 120.400 0.058 0.000 3.148 337 K HA -0.259 4.061 4.320 -0.001 0.000 0.267 337 K C 0.564 177.052 176.600 -0.186 0.000 0.996 337 K CA 0.364 56.633 56.287 -0.030 0.000 0.737 337 K CB -1.909 30.661 32.500 0.116 0.000 1.308 337 K HN 0.244 nan 8.250 nan 0.000 0.470 338 A N 0.015 122.767 122.820 -0.113 0.000 1.935 338 A HA 0.440 4.759 4.320 -0.001 0.000 0.214 338 A C 0.946 178.430 177.584 -0.167 0.000 1.178 338 A CA 1.393 53.451 52.037 0.035 0.000 0.640 338 A CB 0.249 19.345 19.000 0.161 0.000 0.825 338 A HN 0.687 nan 8.150 nan 0.000 0.447 339 A N -0.784 121.685 122.820 -0.585 0.000 2.567 339 A HA 0.578 4.898 4.320 -0.001 0.000 0.289 339 A C -1.071 175.801 177.584 -1.186 0.000 1.177 339 A CA 0.217 51.883 52.037 -0.619 0.000 0.694 339 A CB 0.599 19.382 19.000 -0.361 0.000 1.292 339 A HN 0.223 nan 8.150 nan 0.000 0.425 340 D N -1.167 118.693 120.400 -0.900 0.000 2.556 340 D HA 0.521 5.160 4.640 -0.001 0.000 0.237 340 D C -0.087 175.773 176.300 -0.733 0.000 1.296 340 D CA 0.743 54.158 54.000 -0.975 0.000 0.807 340 D CB 0.551 41.303 40.800 -0.081 0.000 1.084 340 D HN 0.997 nan 8.370 nan 0.000 0.510 341 A N 0.264 122.625 122.820 -0.766 0.000 2.520 341 A HA 0.619 4.938 4.320 -0.001 0.000 0.298 341 A C -1.788 175.736 177.584 -0.101 0.000 1.051 341 A CA -0.884 51.044 52.037 -0.181 0.000 0.690 341 A CB 1.564 20.576 19.000 0.020 0.000 1.281 341 A HN 0.156 nan 8.150 nan 0.000 0.402 342 L N 1.952 123.308 121.223 0.223 0.000 2.295 342 L HA 0.730 5.070 4.340 -0.001 0.000 0.285 342 L C -0.761 176.150 176.870 0.068 0.000 1.035 342 L CA -0.615 54.360 54.840 0.225 0.000 0.806 342 L CB 1.331 43.537 42.059 0.245 0.000 1.214 342 L HN 0.715 nan 8.230 nan 0.000 0.426 343 L N 5.320 126.566 121.223 0.038 0.000 2.305 343 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 343 L C -0.849 176.033 176.870 0.019 0.000 1.085 343 L CA 0.188 55.035 54.840 0.011 0.000 0.813 343 L CB 1.060 43.119 42.059 0.000 0.000 1.157 343 L HN 0.699 nan 8.230 nan 0.000 0.436 344 L N 5.951 127.184 121.223 0.017 0.000 2.264 344 L HA 0.428 4.767 4.340 -0.001 0.000 0.287 344 L C -0.595 176.297 176.870 0.035 0.000 1.039 344 L CA -0.205 54.645 54.840 0.017 0.000 0.829 344 L CB 0.153 42.215 42.059 0.005 0.000 1.211 344 L HN 0.616 nan 8.230 nan 0.000 0.427 345 K N 4.515 124.932 120.400 0.028 0.000 2.478 345 K HA 0.157 4.477 4.320 -0.001 0.000 0.236 345 K C 1.159 177.768 176.600 0.014 0.000 1.021 345 K CA -0.347 55.958 56.287 0.030 0.000 1.010 345 K CB 1.534 34.046 32.500 0.020 0.000 1.331 345 K HN 0.581 nan 8.250 nan 0.000 0.470 346 V N 0.254 120.181 119.914 0.020 0.000 2.252 346 V HA -0.421 3.699 4.120 -0.001 0.000 0.255 346 V C 1.886 177.965 176.094 -0.026 0.000 1.071 346 V CA 2.300 64.597 62.300 -0.004 0.000 1.050 346 V CB -0.661 31.148 31.823 -0.023 0.000 0.654 346 V HN 0.887 nan 8.190 nan 0.000 0.448 347 N N 0.377 119.059 118.700 -0.030 0.000 2.585 347 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 347 N C 1.745 177.238 175.510 -0.029 0.000 1.102 347 N CA 1.796 54.822 53.050 -0.039 0.000 0.920 347 N CB -0.417 38.043 38.487 -0.044 0.000 0.963 347 N HN 0.785 nan 8.380 nan 0.000 0.447 348 Q N -0.468 119.321 119.800 -0.018 0.000 2.137 348 Q HA 0.035 4.375 4.340 -0.001 0.000 0.198 348 Q C 1.525 177.518 176.000 -0.012 0.000 0.960 348 Q CA 0.853 56.648 55.803 -0.013 0.000 0.847 348 Q CB 0.110 28.845 28.738 -0.005 0.000 0.915 348 Q HN 0.369 nan 8.270 nan 0.000 0.448 349 I N -1.536 119.024 120.570 -0.016 0.000 2.927 349 I HA 0.122 4.292 4.170 -0.001 0.000 0.268 349 I C 1.244 177.347 176.117 -0.023 0.000 1.153 349 I CA 1.597 62.887 61.300 -0.017 0.000 1.459 349 I CB 0.546 38.535 38.000 -0.018 0.000 1.149 349 I HN 0.272 nan 8.210 nan 0.000 0.443 350 G N 0.070 108.851 108.800 -0.032 0.000 2.232 350 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.226 350 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.226 350 G C 0.590 175.464 174.900 -0.044 0.000 0.996 350 G CA 0.377 45.453 45.100 -0.040 0.000 0.626 350 G HN 0.784 nan 8.290 nan 0.000 0.509 351 T N -2.271 112.262 114.554 -0.035 0.000 2.903 351 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 351 T C 0.973 175.659 174.700 -0.024 0.000 1.093 351 T CA 0.115 62.197 62.100 -0.029 0.000 1.002 351 T CB 2.079 70.945 68.868 -0.004 0.000 1.127 351 T HN 0.928 nan 8.240 nan 0.000 0.488 352 L N 2.497 123.708 121.223 -0.021 0.000 2.017 352 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 352 L C 2.611 179.499 176.870 0.030 0.000 1.073 352 L CA 2.321 57.168 54.840 0.012 0.000 0.745 352 L CB -1.245 40.833 42.059 0.031 0.000 0.894 352 L HN 0.882 nan 8.230 nan 0.000 0.432 353 S N -0.539 115.178 115.700 0.029 0.000 2.370 353 S HA -0.223 4.246 4.470 -0.001 0.000 0.226 353 S C 1.783 176.389 174.600 0.009 0.000 1.033 353 S CA 1.587 59.802 58.200 0.025 0.000 1.011 353 S CB -0.492 62.725 63.200 0.030 0.000 0.852 353 S HN 0.561 nan 8.310 nan 0.000 0.457 354 E N 1.182 121.383 120.200 0.001 0.000 2.106 354 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 354 E C 2.232 178.822 176.600 -0.018 0.000 0.984 354 E CA 1.168 57.561 56.400 -0.012 0.000 0.806 354 E CB -0.123 29.569 29.700 -0.014 0.000 0.750 354 E HN 0.411 nan 8.360 nan 0.000 0.458 355 S N 0.828 116.523 115.700 -0.007 0.000 2.368 355 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 355 S C 2.043 176.638 174.600 -0.008 0.000 1.029 355 S CA 0.783 58.980 58.200 -0.005 0.000 0.988 355 S CB -0.140 63.070 63.200 0.017 0.000 0.838 355 S HN 0.192 nan 8.310 nan 0.000 0.462 356 I N 1.367 121.944 120.570 0.011 0.000 2.163 356 I HA -0.178 3.992 4.170 -0.001 0.000 0.240 356 I C 2.562 178.672 176.117 -0.011 0.000 1.081 356 I CA 1.129 62.437 61.300 0.014 0.000 1.353 356 I CB -0.310 37.707 38.000 0.029 0.000 1.054 356 I HN 0.156 nan 8.210 nan 0.000 0.407 357 K N 1.768 122.157 120.400 -0.018 0.000 2.089 357 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 357 K C 2.014 178.571 176.600 -0.072 0.000 1.048 357 K CA 2.058 58.324 56.287 -0.035 0.000 0.926 357 K CB -0.664 31.816 32.500 -0.034 0.000 0.714 357 K HN 0.324 nan 8.250 nan 0.000 0.448 358 A N 0.307 123.076 122.820 -0.085 0.000 1.883 358 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 358 A C 2.394 179.867 177.584 -0.186 0.000 1.186 358 A CA 2.435 54.397 52.037 -0.125 0.000 0.624 358 A CB -1.138 17.805 19.000 -0.096 0.000 0.822 358 A HN 0.444 nan 8.150 nan 0.000 0.444 359 A N -1.114 121.595 122.820 -0.184 0.000 1.969 359 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 359 A C 2.102 179.463 177.584 -0.371 0.000 1.169 359 A CA 1.569 53.388 52.037 -0.364 0.000 0.635 359 A CB -0.470 18.356 19.000 -0.290 0.000 0.810 359 A HN 0.663 nan 8.150 nan 0.000 0.445 360 Q N -0.495 119.237 119.800 -0.113 0.000 2.119 360 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 360 Q C 1.277 177.262 176.000 -0.025 0.000 0.972 360 Q CA 1.364 57.183 55.803 0.027 0.000 0.847 360 Q CB -0.108 28.654 28.738 0.040 0.000 0.903 360 Q HN 0.569 nan 8.270 nan 0.000 0.433 361 D N -0.234 120.094 120.400 -0.119 0.000 2.144 361 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 361 D C 1.943 178.092 176.300 -0.252 0.000 0.978 361 D CA 0.922 54.820 54.000 -0.169 0.000 0.833 361 D CB -0.020 40.662 40.800 -0.197 0.000 0.961 361 D HN 0.047 nan 8.370 nan 0.000 0.470 362 S N 0.509 116.018 115.700 -0.319 0.000 2.348 362 S HA -0.126 4.344 4.470 -0.001 0.000 0.221 362 S C 1.824 176.395 174.600 -0.049 0.000 1.033 362 S CA 0.691 58.679 58.200 -0.353 0.000 1.010 362 S CB -0.420 62.611 63.200 -0.281 0.000 0.891 362 S HN 0.151 nan 8.310 nan 0.000 0.442 363 F N 2.238 122.183 119.950 -0.008 0.000 2.095 363 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 363 F C 2.672 178.458 175.800 -0.023 0.000 1.104 363 F CA 0.299 58.305 58.000 0.011 0.000 1.232 363 F CB -1.466 37.533 39.000 -0.002 0.000 0.987 363 F HN 0.179 nan 8.300 nan 0.000 0.475 364 A N 0.196 123.099 122.820 0.139 0.000 1.884 364 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 364 A C 2.374 179.969 177.584 0.019 0.000 1.197 364 A CA 2.380 54.440 52.037 0.038 0.000 0.637 364 A CB -1.419 17.569 19.000 -0.020 0.000 0.827 364 A HN 0.323 nan 8.150 nan 0.000 0.450 365 A N -2.081 120.724 122.820 -0.025 0.000 2.209 365 A HA 0.376 4.696 4.320 -0.001 0.000 0.212 365 A C 1.871 179.553 177.584 0.163 0.000 1.158 365 A CA 1.330 53.355 52.037 -0.020 0.000 0.742 365 A CB -1.085 17.750 19.000 -0.275 0.000 0.790 365 A HN 2.124 nan 8.150 nan 0.000 0.472 366 G N -3.007 105.911 108.800 0.197 0.000 2.137 366 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.237 366 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.237 366 G C -0.178 175.024 174.900 0.502 0.000 1.002 366 G CA 0.200 45.455 45.100 0.259 0.000 0.702 366 G HN 0.360 nan 8.290 nan 0.000 0.515 367 W N -0.002 121.416 121.300 0.196 0.000 2.298 367 W HA 0.690 5.350 4.660 -0.001 0.000 0.358 367 W C 0.977 177.564 176.519 0.112 0.000 1.241 367 W CA 0.023 57.469 57.345 0.168 0.000 1.385 367 W CB 0.584 30.078 29.460 0.057 0.000 1.225 367 W HN 0.436 nan 8.180 nan 0.000 0.654 368 G N -0.250 108.612 108.800 0.103 0.000 2.511 368 G HA2 0.603 4.563 3.960 -0.001 0.000 0.316 368 G HA3 0.603 4.563 3.960 -0.001 0.000 0.316 368 G C -1.792 173.184 174.900 0.126 0.000 1.210 368 G CA -0.687 44.422 45.100 0.016 0.000 0.969 368 G HN 0.244 nan 8.290 nan 0.000 0.492 369 V N 0.715 120.701 119.914 0.120 0.000 2.569 369 V HA 0.407 4.526 4.120 -0.001 0.000 0.301 369 V C -0.298 175.832 176.094 0.061 0.000 1.044 369 V CA -0.475 61.829 62.300 0.008 0.000 0.874 369 V CB 1.680 33.367 31.823 -0.226 0.000 1.002 369 V HN 0.806 nan 8.190 nan 0.000 0.424 370 M N 5.723 125.335 119.600 0.019 0.000 2.080 370 M HA 0.517 4.996 4.480 -0.001 0.000 0.350 370 M C -0.706 175.598 176.300 0.008 0.000 1.143 370 M CA -0.332 54.961 55.300 -0.012 0.000 1.064 370 M CB 1.039 33.564 32.600 -0.124 0.000 1.429 370 M HN 0.509 nan 8.290 nan 0.000 0.418 371 V N 3.367 123.305 119.914 0.040 0.000 2.999 371 V HA 0.247 4.366 4.120 -0.001 0.000 0.307 371 V C 0.281 176.406 176.094 0.052 0.000 1.084 371 V CA 0.166 62.499 62.300 0.056 0.000 1.155 371 V CB 1.375 33.245 31.823 0.079 0.000 0.975 371 V HN 0.921 nan 8.190 nan 0.000 0.490 372 S N 1.013 116.761 115.700 0.080 0.000 2.570 372 S HA 0.528 4.998 4.470 -0.001 0.000 0.270 372 S C -0.665 174.052 174.600 0.194 0.000 1.149 372 S CA -0.731 57.538 58.200 0.116 0.000 0.837 372 S CB 1.344 64.611 63.200 0.111 0.000 1.124 372 S HN 1.017 nan 8.310 nan 0.000 0.465 373 H N 1.384 120.481 119.070 0.045 0.000 2.523 373 H HA 0.792 5.347 4.556 -0.001 0.000 0.317 373 H C -0.081 175.267 175.328 0.034 0.000 1.511 373 H CA -1.126 54.949 56.048 0.045 0.000 1.499 373 H CB 0.520 30.310 29.762 0.047 0.000 1.742 373 H HN 0.338 nan 8.280 nan 0.000 0.750 374 R N -0.659 119.742 120.500 -0.165 0.000 2.939 374 R HA 0.205 4.545 4.340 -0.001 0.000 0.254 374 R C 1.013 177.063 176.300 -0.417 0.000 1.123 374 R CA -0.441 55.514 56.100 -0.242 0.000 1.020 374 R CB 1.429 31.671 30.300 -0.098 0.000 1.206 374 R HN 0.876 nan 8.270 nan 0.000 0.491 375 S N -0.539 115.004 115.700 -0.262 0.000 2.387 375 S HA -0.027 4.443 4.470 -0.001 0.000 0.226 375 S C 1.259 175.782 174.600 -0.129 0.000 1.026 375 S CA 0.744 58.818 58.200 -0.210 0.000 0.972 375 S CB -0.130 63.013 63.200 -0.095 0.000 0.814 375 S HN 0.732 nan 8.310 nan 0.000 0.477 376 G N 2.683 111.428 108.800 -0.090 0.000 2.770 376 G HA2 0.418 4.378 3.960 -0.001 0.000 0.307 376 G HA3 0.418 4.378 3.960 -0.001 0.000 0.307 376 G C -0.179 174.696 174.900 -0.040 0.000 0.863 376 G CA -0.351 44.720 45.100 -0.048 0.000 1.595 376 G HN 0.077 nan 8.290 nan 0.000 0.496 377 E N 0.330 120.518 120.200 -0.020 0.000 2.284 377 E HA 0.650 4.999 4.350 -0.001 0.000 0.255 377 E C 0.579 177.196 176.600 0.029 0.000 1.052 377 E CA -0.272 56.137 56.400 0.015 0.000 0.904 377 E CB 1.916 31.649 29.700 0.055 0.000 1.217 377 E HN 0.519 nan 8.360 nan 0.000 0.438 378 T N -2.880 111.700 114.554 0.045 0.000 2.804 378 T HA 0.208 4.558 4.350 -0.001 0.000 0.290 378 T C 0.721 175.456 174.700 0.058 0.000 1.099 378 T CA -0.662 61.466 62.100 0.047 0.000 1.011 378 T CB 1.028 69.917 68.868 0.035 0.000 1.291 378 T HN 0.388 nan 8.240 nan 0.000 0.523 379 E N 0.308 120.542 120.200 0.056 0.000 2.478 379 E HA -0.052 4.297 4.350 -0.001 0.000 0.198 379 E C 0.202 176.842 176.600 0.067 0.000 1.046 379 E CA 0.137 56.572 56.400 0.057 0.000 0.870 379 E CB -0.370 29.361 29.700 0.051 0.000 0.818 379 E HN 0.689 nan 8.360 nan 0.000 0.527 380 D N 2.234 122.680 120.400 0.076 0.000 2.443 380 D HA -0.041 4.599 4.640 -0.001 0.000 0.239 380 D C 0.454 176.825 176.300 0.118 0.000 1.136 380 D CA 0.788 54.849 54.000 0.102 0.000 0.879 380 D CB 1.164 42.027 40.800 0.105 0.000 1.195 380 D HN 0.126 nan 8.370 nan 0.000 0.443 381 T N 1.047 115.677 114.554 0.127 0.000 3.174 381 T HA 0.039 4.388 4.350 -0.001 0.000 0.269 381 T C 1.686 176.455 174.700 0.114 0.000 1.017 381 T CA -0.563 61.598 62.100 0.102 0.000 0.899 381 T CB -0.541 68.362 68.868 0.057 0.000 1.077 381 T HN 0.350 nan 8.240 nan 0.000 0.552 382 F N 3.350 123.331 119.950 0.052 0.000 2.085 382 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 382 F C 1.824 177.657 175.800 0.056 0.000 1.096 382 F CA 2.107 60.141 58.000 0.056 0.000 1.227 382 F CB -0.282 38.749 39.000 0.052 0.000 0.983 382 F HN 0.393 nan 8.300 nan 0.000 0.482 383 I N -1.570 119.139 120.570 0.232 0.000 2.756 383 I HA -0.060 4.110 4.170 -0.001 0.000 0.262 383 I C 2.287 178.419 176.117 0.026 0.000 1.225 383 I CA 1.092 62.481 61.300 0.148 0.000 1.472 383 I CB -1.266 36.838 38.000 0.174 0.000 1.094 383 I HN 0.133 nan 8.210 nan 0.000 0.454 384 A N 2.237 125.049 122.820 -0.013 0.000 1.851 384 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 384 A C 1.829 179.355 177.584 -0.096 0.000 1.195 384 A CA 2.519 54.516 52.037 -0.066 0.000 0.622 384 A CB -1.097 17.858 19.000 -0.074 0.000 0.831 384 A HN 0.517 nan 8.150 nan 0.000 0.444 385 D N -0.691 119.632 120.400 -0.128 0.000 2.092 385 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 385 D C 1.847 178.079 176.300 -0.113 0.000 0.994 385 D CA 1.480 55.412 54.000 -0.114 0.000 0.828 385 D CB -0.233 40.430 40.800 -0.229 0.000 0.963 385 D HN 0.316 nan 8.370 nan 0.000 0.450 386 L N 0.379 121.478 121.223 -0.208 0.000 2.012 386 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 386 L C 2.192 179.083 176.870 0.035 0.000 1.073 386 L CA 1.378 56.182 54.840 -0.059 0.000 0.748 386 L CB -0.617 41.479 42.059 0.061 0.000 0.891 386 L HN 0.036 nan 8.230 nan 0.000 0.431 387 V N -1.212 118.721 119.914 0.033 0.000 2.343 387 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 387 V C 2.389 178.519 176.094 0.060 0.000 1.051 387 V CA 1.966 64.303 62.300 0.061 0.000 1.036 387 V CB -0.011 31.845 31.823 0.055 0.000 0.654 387 V HN 0.360 nan 8.190 nan 0.000 0.451 388 V N 0.633 120.558 119.914 0.018 0.000 2.427 388 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 388 V C 2.686 178.874 176.094 0.156 0.000 1.051 388 V CA 1.804 64.128 62.300 0.041 0.000 1.048 388 V CB -1.420 30.335 31.823 -0.113 0.000 0.666 388 V HN 0.625 nan 8.190 nan 0.000 0.456 389 G N -0.059 108.828 108.800 0.145 0.000 2.446 389 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 389 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 389 G C 1.509 176.490 174.900 0.135 0.000 1.168 389 G CA 0.835 46.036 45.100 0.167 0.000 0.771 389 G HN 0.488 nan 8.290 nan 0.000 0.551 390 L N -1.038 120.265 121.223 0.133 0.000 2.558 390 L HA 0.270 4.609 4.340 -0.001 0.000 0.225 390 L C 1.502 178.469 176.870 0.163 0.000 1.128 390 L CA -0.022 54.924 54.840 0.177 0.000 0.868 390 L CB 0.120 42.310 42.059 0.217 0.000 1.006 390 L HN 0.231 nan 8.230 nan 0.000 0.454 391 R N 0.281 120.849 120.500 0.112 0.000 3.336 391 R HA -0.205 4.134 4.340 -0.001 0.000 0.260 391 R C 1.348 177.697 176.300 0.082 0.000 1.032 391 R CA 0.639 56.768 56.100 0.049 0.000 0.693 391 R CB -1.464 28.803 30.300 -0.056 0.000 1.134 391 R HN 0.487 nan 8.270 nan 0.000 0.433 392 T N -4.079 110.590 114.554 0.192 0.000 2.978 392 T HA 0.167 4.517 4.350 -0.001 0.000 0.262 392 T C 1.514 176.330 174.700 0.193 0.000 1.063 392 T CA 1.214 63.491 62.100 0.294 0.000 1.140 392 T CB 0.435 69.499 68.868 0.325 0.000 0.886 392 T HN 0.972 nan 8.240 nan 0.000 0.470 393 G N 1.470 110.355 108.800 0.142 0.000 2.141 393 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.242 393 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.242 393 G C -0.175 174.838 174.900 0.188 0.000 0.982 393 G CA 0.263 45.434 45.100 0.119 0.000 0.662 393 G HN 1.115 nan 8.290 nan 0.000 0.527 394 Q N -1.267 118.652 119.800 0.197 0.000 2.438 394 Q HA 0.784 5.123 4.340 -0.001 0.000 0.272 394 Q C -1.261 174.827 176.000 0.147 0.000 0.994 394 Q CA -1.154 54.783 55.803 0.223 0.000 0.887 394 Q CB 2.091 30.991 28.738 0.271 0.000 1.432 394 Q HN 0.699 nan 8.270 nan 0.000 0.392 395 I N 1.382 122.053 120.570 0.169 0.000 2.865 395 I HA 0.571 4.740 4.170 -0.001 0.000 0.302 395 I C -1.917 174.261 176.117 0.102 0.000 1.140 395 I CA -0.915 60.449 61.300 0.106 0.000 1.021 395 I CB 2.513 40.578 38.000 0.109 0.000 1.233 395 I HN 0.826 nan 8.210 nan 0.000 0.427 396 K N 3.493 123.894 120.400 0.001 0.000 2.535 396 K HA 0.433 4.752 4.320 -0.001 0.000 0.253 396 K C -0.896 175.524 176.600 -0.300 0.000 0.953 396 K CA -0.465 55.780 56.287 -0.071 0.000 0.863 396 K CB 1.776 34.241 32.500 -0.057 0.000 1.111 396 K HN 0.469 nan 8.250 nan 0.000 0.431 397 T N 2.185 116.494 114.554 -0.408 0.000 3.516 397 T HA 0.421 4.770 4.350 -0.001 0.000 0.300 397 T C 0.207 174.579 174.700 -0.547 0.000 0.995 397 T CA 0.401 62.128 62.100 -0.622 0.000 0.982 397 T CB -0.397 68.396 68.868 -0.125 0.000 1.199 397 T HN 1.167 nan 8.240 nan 0.000 0.481 398 G N 1.130 109.610 108.800 -0.533 0.000 2.631 398 G HA2 0.326 4.286 3.960 -0.001 0.000 0.504 398 G HA3 0.326 4.286 3.960 -0.001 0.000 0.504 398 G C 0.043 174.901 174.900 -0.069 0.000 1.306 398 G CA -0.442 44.603 45.100 -0.091 0.000 0.897 398 G HN 0.905 nan 8.290 nan 0.000 0.520 399 A N 0.079 122.865 122.820 -0.057 0.000 2.346 399 A HA 0.721 5.040 4.320 -0.001 0.000 0.255 399 A C -1.338 176.077 177.584 -0.282 0.000 1.113 399 A CA -0.026 51.898 52.037 -0.188 0.000 0.798 399 A CB 0.171 19.052 19.000 -0.198 0.000 1.073 399 A HN 0.779 nan 8.150 nan 0.000 0.502 400 P HA 0.446 nan 4.420 nan 0.000 0.218 400 P C -0.836 176.189 177.300 -0.457 0.000 1.826 400 P CA 0.467 63.329 63.100 -0.397 0.000 0.946 400 P CB 0.008 31.485 31.700 -0.372 0.000 1.728 401 A N 0.479 123.088 122.820 -0.351 0.000 2.549 401 A HA 0.800 5.119 4.320 -0.001 0.000 0.297 401 A C -0.762 176.777 177.584 -0.076 0.000 1.061 401 A CA -0.724 51.195 52.037 -0.198 0.000 0.690 401 A CB 1.375 20.260 19.000 -0.191 0.000 1.287 401 A HN 0.124 nan 8.150 nan 0.000 0.402 402 R N 0.293 120.781 120.500 -0.019 0.000 1.055 402 R HA -0.102 4.237 4.340 -0.001 0.000 0.428 402 R C 0.100 176.406 176.300 0.010 0.000 1.347 402 R CA 0.588 56.692 56.100 0.006 0.000 1.016 402 R CB -1.318 28.989 30.300 0.013 0.000 3.135 402 R HN 0.872 nan 8.270 nan 0.000 0.511 403 S N 1.607 117.320 115.700 0.021 0.000 2.631 403 S HA -0.061 4.408 4.470 -0.001 0.000 0.217 403 S C 1.342 175.965 174.600 0.037 0.000 0.958 403 S CA 0.456 58.671 58.200 0.026 0.000 0.920 403 S CB 0.060 63.276 63.200 0.027 0.000 0.776 403 S HN 0.687 nan 8.310 nan 0.000 0.517 404 E N 1.488 121.714 120.200 0.044 0.000 2.481 404 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 404 E C 1.223 177.871 176.600 0.079 0.000 1.047 404 E CA 0.225 56.661 56.400 0.060 0.000 0.867 404 E CB 0.046 29.780 29.700 0.057 0.000 0.858 404 E HN 0.337 nan 8.360 nan 0.000 0.513 405 R N 0.331 120.869 120.500 0.063 0.000 2.140 405 R HA 0.274 4.613 4.340 -0.001 0.000 0.200 405 R C 2.561 178.879 176.300 0.031 0.000 1.069 405 R CA 0.203 56.337 56.100 0.056 0.000 1.088 405 R CB -0.644 29.676 30.300 0.032 0.000 1.012 405 R HN 0.147 nan 8.270 nan 0.000 0.500 406 L N 1.375 122.608 121.223 0.018 0.000 2.141 406 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 406 L C 2.660 179.552 176.870 0.037 0.000 1.094 406 L CA 1.294 56.147 54.840 0.021 0.000 0.763 406 L CB -0.704 41.361 42.059 0.010 0.000 0.908 406 L HN 0.121 nan 8.230 nan 0.000 0.437 407 A N 0.438 123.282 122.820 0.039 0.000 1.884 407 A HA -0.309 4.011 4.320 -0.001 0.000 0.219 407 A C 2.309 179.917 177.584 0.040 0.000 1.197 407 A CA 2.268 54.330 52.037 0.041 0.000 0.637 407 A CB -0.491 18.538 19.000 0.048 0.000 0.827 407 A HN 0.242 nan 8.150 nan 0.000 0.450 408 K N -0.092 120.335 120.400 0.046 0.000 2.032 408 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 408 K C 1.798 178.409 176.600 0.017 0.000 1.048 408 K CA 1.592 57.898 56.287 0.033 0.000 0.927 408 K CB -0.622 31.907 32.500 0.048 0.000 0.712 408 K HN 0.546 nan 8.250 nan 0.000 0.441 409 L N 0.727 121.989 121.223 0.065 0.000 2.093 409 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 409 L C 1.777 178.727 176.870 0.132 0.000 1.085 409 L CA 0.940 55.872 54.840 0.154 0.000 0.755 409 L CB -0.518 41.650 42.059 0.182 0.000 0.904 409 L HN 0.202 nan 8.230 nan 0.000 0.435 410 N N -0.048 118.696 118.700 0.074 0.000 2.244 410 N HA -0.210 4.529 4.740 -0.001 0.000 0.183 410 N C 1.916 177.433 175.510 0.012 0.000 1.016 410 N CA 1.019 54.102 53.050 0.054 0.000 0.866 410 N CB -0.152 38.359 38.487 0.040 0.000 0.980 410 N HN 0.322 nan 8.380 nan 0.000 0.430 411 Q N 0.582 120.373 119.800 -0.015 0.000 2.172 411 Q HA 0.115 4.454 4.340 -0.001 0.000 0.200 411 Q C 1.736 177.656 176.000 -0.134 0.000 0.964 411 Q CA 0.962 56.736 55.803 -0.047 0.000 0.855 411 Q CB -0.133 28.588 28.738 -0.028 0.000 0.918 411 Q HN 0.344 nan 8.270 nan 0.000 0.444 412 L N -0.444 120.639 121.223 -0.234 0.000 2.313 412 L HA -0.032 4.308 4.340 -0.001 0.000 0.214 412 L C 2.016 178.647 176.870 -0.399 0.000 1.119 412 L CA 0.349 54.877 54.840 -0.521 0.000 0.809 412 L CB -0.267 41.153 42.059 -1.065 0.000 0.933 412 L HN 0.235 nan 8.230 nan 0.000 0.449 413 L N -0.534 120.618 121.223 -0.118 0.000 1.976 413 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 413 L C 2.821 179.674 176.870 -0.029 0.000 1.071 413 L CA 1.440 56.303 54.840 0.038 0.000 0.746 413 L CB -0.532 41.589 42.059 0.102 0.000 0.890 413 L HN 0.175 nan 8.230 nan 0.000 0.432 414 R N 0.074 120.550 120.500 -0.040 0.000 2.105 414 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 414 R C 2.235 178.492 176.300 -0.073 0.000 1.135 414 R CA 1.440 57.519 56.100 -0.035 0.000 0.967 414 R CB -0.483 29.808 30.300 -0.015 0.000 0.861 414 R HN 0.379 nan 8.270 nan 0.000 0.442 415 I N 0.481 120.961 120.570 -0.149 0.000 2.163 415 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 415 I C 2.630 178.592 176.117 -0.260 0.000 1.081 415 I CA 1.369 62.506 61.300 -0.272 0.000 1.353 415 I CB -0.463 37.259 38.000 -0.463 0.000 1.054 415 I HN 0.273 nan 8.210 nan 0.000 0.407 416 E N 1.365 121.446 120.200 -0.200 0.000 2.118 416 E HA -0.313 4.037 4.350 -0.001 0.000 0.195 416 E C 2.094 178.655 176.600 -0.064 0.000 0.992 416 E CA 1.683 58.015 56.400 -0.113 0.000 0.804 416 E CB -0.033 29.656 29.700 -0.018 0.000 0.741 416 E HN 0.559 nan 8.360 nan 0.000 0.458 417 E N 0.470 120.640 120.200 -0.050 0.000 2.152 417 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 417 E C 2.014 178.599 176.600 -0.025 0.000 0.983 417 E CA 1.177 57.563 56.400 -0.023 0.000 0.818 417 E CB -0.094 29.600 29.700 -0.010 0.000 0.758 417 E HN 0.377 nan 8.360 nan 0.000 0.467 418 E N 0.431 120.606 120.200 -0.042 0.000 2.216 418 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 418 E C 1.996 178.578 176.600 -0.029 0.000 0.988 418 E CA 0.550 56.941 56.400 -0.016 0.000 0.834 418 E CB 0.051 29.762 29.700 0.019 0.000 0.772 418 E HN 0.387 nan 8.360 nan 0.000 0.479 419 L N 0.019 121.191 121.223 -0.084 0.000 2.375 419 L HA 0.185 4.524 4.340 -0.001 0.000 0.215 419 L C 1.728 178.593 176.870 -0.007 0.000 1.108 419 L CA 0.249 55.046 54.840 -0.072 0.000 0.830 419 L CB -0.621 41.340 42.059 -0.164 0.000 0.959 419 L HN 0.381 nan 8.230 nan 0.000 0.457 420 G N 1.147 109.943 108.800 -0.007 0.000 2.672 420 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.324 420 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.324 420 G C 0.552 175.470 174.900 0.030 0.000 1.286 420 G CA 0.652 45.760 45.100 0.014 0.000 1.004 420 G HN 0.299 nan 8.290 nan 0.000 0.548 421 D N 1.586 122.008 120.400 0.038 0.000 2.309 421 D HA -0.052 4.588 4.640 -0.001 0.000 0.212 421 D C 2.089 178.429 176.300 0.067 0.000 0.968 421 D CA 1.062 55.090 54.000 0.048 0.000 0.882 421 D CB -0.251 40.574 40.800 0.041 0.000 0.918 421 D HN 0.411 nan 8.370 nan 0.000 0.503 422 N N 0.221 118.971 118.700 0.083 0.000 2.461 422 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 422 N C 0.430 176.051 175.510 0.185 0.000 1.134 422 N CA 0.144 53.279 53.050 0.141 0.000 0.878 422 N CB 0.651 39.240 38.487 0.170 0.000 0.972 422 N HN 0.069 nan 8.380 nan 0.000 0.456 423 A N 0.457 123.350 122.820 0.122 0.000 2.354 423 A HA 0.726 5.046 4.320 -0.001 0.000 0.321 423 A C -0.338 177.315 177.584 0.115 0.000 1.125 423 A CA -0.634 51.479 52.037 0.128 0.000 0.799 423 A CB 1.708 20.746 19.000 0.063 0.000 1.293 423 A HN -0.020 nan 8.150 nan 0.000 0.452 424 V N -1.670 118.321 119.914 0.128 0.000 2.888 424 V HA 0.738 4.857 4.120 -0.001 0.000 0.309 424 V C -0.879 175.334 176.094 0.200 0.000 1.114 424 V CA -0.787 61.602 62.300 0.148 0.000 0.940 424 V CB 1.393 33.278 31.823 0.103 0.000 1.021 424 V HN 1.015 nan 8.190 nan 0.000 0.426 425 F N 4.552 124.550 119.950 0.080 0.000 2.506 425 F HA 0.660 5.187 4.527 -0.000 0.000 0.371 425 F C 1.422 177.286 175.800 0.106 0.000 1.078 425 F CA 0.080 58.143 58.000 0.105 0.000 1.195 425 F CB 1.287 40.343 39.000 0.093 0.000 1.099 425 F HN 0.930 nan 8.300 nan 0.000 0.548 426 A N 5.346 127.859 122.820 -0.511 0.000 1.986 426 A HA 0.102 4.421 4.320 -0.001 0.000 0.220 426 A C 2.081 179.453 177.584 -0.353 0.000 1.171 426 A CA 1.579 53.408 52.037 -0.347 0.000 0.640 426 A CB -1.573 17.301 19.000 -0.210 0.000 0.811 426 A HN 1.610 nan 8.150 nan 0.000 0.451 427 G N -0.756 107.600 108.800 -0.739 0.000 2.634 427 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.309 427 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.309 427 G C 0.743 175.680 174.900 0.062 0.000 1.265 427 G CA 0.551 45.557 45.100 -0.157 0.000 0.998 427 G HN 0.426 nan 8.290 nan 0.000 0.551 428 E N 1.506 121.787 120.200 0.135 0.000 2.204 428 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 428 E C 1.679 178.344 176.600 0.109 0.000 0.989 428 E CA 0.882 57.392 56.400 0.183 0.000 0.824 428 E CB -0.227 29.539 29.700 0.110 0.000 0.756 428 E HN 0.522 nan 8.360 nan 0.000 0.477 429 N N 1.435 120.164 118.700 0.048 0.000 2.375 429 N HA -0.018 4.722 4.740 -0.001 0.000 0.220 429 N C 1.224 176.699 175.510 -0.058 0.000 1.170 429 N CA -0.009 53.023 53.050 -0.029 0.000 0.833 429 N CB -0.201 38.286 38.487 -0.001 0.000 1.069 429 N HN 0.222 nan 8.380 nan 0.000 0.479 430 F N 0.360 120.316 119.950 0.010 0.000 2.216 430 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 430 F C 2.149 177.983 175.800 0.056 0.000 1.085 430 F CA 0.998 59.015 58.000 0.030 0.000 1.326 430 F CB -0.847 38.212 39.000 0.098 0.000 1.027 430 F HN 0.223 nan 8.300 nan 0.000 0.497 431 H N -0.360 118.174 119.070 -0.894 0.000 2.518 431 H HA -0.080 4.476 4.556 -0.001 0.000 0.289 431 H C 0.143 175.178 175.328 -0.488 0.000 1.051 431 H CA 1.658 57.316 56.048 -0.649 0.000 1.280 431 H CB -0.277 28.986 29.762 -0.831 0.000 1.380 431 H HN 0.565 nan 8.280 nan 0.000 0.566 432 H N -1.479 117.482 119.070 -0.181 0.000 2.790 432 H HA 0.161 4.716 4.556 -0.001 0.000 0.232 432 H C 1.508 176.768 175.328 -0.114 0.000 1.313 432 H CA 0.021 55.977 56.048 -0.154 0.000 1.011 432 H CB 0.774 30.465 29.762 -0.117 0.000 2.105 432 H HN 0.342 nan 8.280 nan 0.000 0.580 433 G N 0.697 109.518 108.800 0.034 0.000 2.479 433 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 433 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 433 G C 1.539 176.385 174.900 -0.090 0.000 1.115 433 G CA 1.197 46.295 45.100 -0.003 0.000 0.757 433 G HN 0.571 nan 8.290 nan 0.000 0.560 434 D N 0.901 121.174 120.400 -0.211 0.000 2.183 434 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 434 D C 1.611 177.731 176.300 -0.301 0.000 0.969 434 D CA 0.809 54.548 54.000 -0.434 0.000 0.842 434 D CB -0.252 39.868 40.800 -1.133 0.000 0.957 434 D HN 0.221 nan 8.370 nan 0.000 0.484 435 K N -0.330 119.940 120.400 -0.217 0.000 2.410 435 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 435 K C 0.299 176.837 176.600 -0.102 0.000 1.023 435 K CA -0.482 55.703 56.287 -0.169 0.000 1.149 435 K CB 0.259 32.643 32.500 -0.194 0.000 0.859 435 K HN 0.015 nan 8.250 nan 0.000 0.514 436 L N 0.000 121.174 121.223 -0.082 0.000 2.949 436 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 436 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 436 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502