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 7enl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVSDQKAVD 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 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 V N 3.535 123.484 119.914 0.059 0.000 2.421 2 V HA 0.228 4.348 4.120 0.000 0.000 0.271 2 V C 1.519 177.669 176.094 0.092 0.000 1.031 2 V CA 1.178 63.545 62.300 0.112 0.000 1.032 2 V CB 0.412 32.356 31.823 0.202 0.000 1.009 2 V HN 1.206 nan 8.190 nan 0.000 0.477 3 S N 3.537 119.288 115.700 0.085 0.000 2.468 3 S HA 0.155 4.625 4.470 0.000 0.000 0.226 3 S C 0.594 175.240 174.600 0.075 0.000 1.051 3 S CA -0.067 58.172 58.200 0.066 0.000 0.943 3 S CB 0.297 63.525 63.200 0.047 0.000 0.810 3 S HN 0.700 nan 8.310 nan 0.000 0.509 4 K N 0.441 120.892 120.400 0.085 0.000 2.469 4 K HA 0.618 4.938 4.320 0.000 0.000 0.254 4 K C -2.202 174.456 176.600 0.098 0.000 0.939 4 K CA -0.765 55.575 56.287 0.087 0.000 0.812 4 K CB 2.517 35.054 32.500 0.061 0.000 1.301 4 K HN 0.029 nan 8.250 nan 0.000 0.433 5 V N 4.445 124.419 119.914 0.101 0.000 2.447 5 V HA 0.372 4.492 4.120 0.000 0.000 0.292 5 V C -1.419 174.743 176.094 0.113 0.000 1.021 5 V CA -0.747 61.586 62.300 0.055 0.000 0.850 5 V CB 0.827 32.617 31.823 -0.054 0.000 1.005 5 V HN 0.793 nan 8.190 nan 0.000 0.426 6 Y N 3.817 124.102 120.300 -0.026 0.000 2.602 6 Y HA 0.896 5.446 4.550 -0.000 0.000 0.342 6 Y C -0.258 175.623 175.900 -0.032 0.000 1.029 6 Y CA -0.547 57.541 58.100 -0.020 0.000 1.080 6 Y CB 2.220 40.674 38.460 -0.009 0.000 1.284 6 Y HN 0.721 nan 8.280 nan 0.000 0.485 7 A N 4.006 126.275 122.820 -0.918 0.000 2.572 7 A HA 0.865 5.185 4.320 0.000 0.000 0.295 7 A C -1.583 175.562 177.584 -0.733 0.000 1.072 7 A CA -0.957 50.730 52.037 -0.585 0.000 0.691 7 A CB 1.760 20.564 19.000 -0.328 0.000 1.291 7 A HN 0.931 nan 8.150 nan 0.000 0.404 8 R N -0.105 120.200 120.500 -0.326 0.000 2.799 8 R HA 0.802 5.142 4.340 0.000 0.000 0.270 8 R C -0.766 175.429 176.300 -0.176 0.000 1.010 8 R CA -0.451 55.541 56.100 -0.181 0.000 0.916 8 R CB 1.568 31.874 30.300 0.010 0.000 1.228 8 R HN 0.620 nan 8.270 nan 0.000 0.469 9 S N 0.717 116.305 115.700 -0.186 0.000 2.513 9 S HA 0.534 5.004 4.470 0.000 0.000 0.276 9 S C -0.082 174.340 174.600 -0.296 0.000 1.254 9 S CA -0.360 57.654 58.200 -0.310 0.000 1.053 9 S CB 0.615 63.568 63.200 -0.411 0.000 0.958 9 S HN 0.564 nan 8.310 nan 0.000 0.491 10 V N 3.201 122.899 119.914 -0.361 0.000 3.156 10 V HA 0.729 4.849 4.120 0.000 0.000 0.310 10 V C -1.778 174.038 176.094 -0.464 0.000 1.234 10 V CA -1.129 61.022 62.300 -0.248 0.000 1.065 10 V CB 0.818 32.615 31.823 -0.044 0.000 1.088 10 V HN 0.765 nan 8.190 nan 0.000 0.451 11 Y N 0.842 121.111 120.300 -0.051 0.000 2.457 11 Y HA 0.704 5.254 4.550 0.000 0.000 0.333 11 Y C 0.167 176.051 175.900 -0.027 0.000 1.119 11 Y CA -0.354 57.720 58.100 -0.044 0.000 1.143 11 Y CB 1.225 39.684 38.460 -0.002 0.000 1.230 11 Y HN 0.961 nan 8.280 nan 0.000 0.469 12 D N -1.133 119.344 120.400 0.128 0.000 2.440 12 D HA 0.155 4.795 4.640 0.000 0.000 0.258 12 D C 0.509 176.863 176.300 0.091 0.000 1.092 12 D CA -0.713 53.330 54.000 0.071 0.000 1.016 12 D CB 1.246 42.056 40.800 0.016 0.000 1.141 12 D HN 0.445 nan 8.370 nan 0.000 0.552 13 S N -0.246 115.492 115.700 0.063 0.000 2.461 13 S HA -0.187 4.283 4.470 0.000 0.000 0.246 13 S C 1.497 176.132 174.600 0.058 0.000 1.007 13 S CA 1.035 59.269 58.200 0.056 0.000 0.976 13 S CB -0.304 62.922 63.200 0.044 0.000 0.763 13 S HN 0.523 nan 8.310 nan 0.000 0.508 14 R N -0.065 120.474 120.500 0.066 0.000 2.397 14 R HA 0.276 4.616 4.340 0.000 0.000 0.241 14 R C 1.274 177.629 176.300 0.092 0.000 0.914 14 R CA 0.451 56.593 56.100 0.070 0.000 1.071 14 R CB 0.402 30.738 30.300 0.059 0.000 1.116 14 R HN 0.432 nan 8.270 nan 0.000 0.524 15 G N 1.009 109.886 108.800 0.128 0.000 2.136 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 15 G C -0.582 174.512 174.900 0.323 0.000 0.989 15 G CA -0.225 44.985 45.100 0.185 0.000 0.682 15 G HN 0.257 nan 8.290 nan 0.000 0.522 16 N N 1.118 119.944 118.700 0.210 0.000 2.400 16 N HA 0.487 5.227 4.740 0.000 0.000 0.288 16 N C -2.643 172.817 175.510 -0.084 0.000 1.024 16 N CA -1.412 51.696 53.050 0.096 0.000 0.894 16 N CB 1.844 40.354 38.487 0.037 0.000 1.173 16 N HN 0.002 nan 8.380 nan 0.000 0.487 17 P HA 0.025 nan 4.420 nan 0.000 0.269 17 P C -0.072 176.980 177.300 -0.414 0.000 1.211 17 P CA 0.443 63.120 63.100 -0.704 0.000 0.781 17 P CB 0.628 31.717 31.700 -1.019 0.000 0.877 18 T N 0.046 114.349 114.554 -0.418 0.000 2.749 18 T HA 0.304 4.654 4.350 0.000 0.000 0.310 18 T C -1.456 173.088 174.700 -0.261 0.000 1.496 18 T CA -0.522 61.420 62.100 -0.264 0.000 1.006 18 T CB 0.638 69.406 68.868 -0.166 0.000 1.457 18 T HN -0.025 nan 8.240 nan 0.000 0.497 19 V N 2.471 122.269 119.914 -0.194 0.000 2.465 19 V HA 0.522 4.642 4.120 0.000 0.000 0.279 19 V C 0.105 176.121 176.094 -0.130 0.000 1.045 19 V CA -0.186 62.011 62.300 -0.172 0.000 0.938 19 V CB 1.341 33.072 31.823 -0.152 0.000 0.986 19 V HN 0.835 nan 8.190 nan 0.000 0.467 20 E N 4.117 124.244 120.200 -0.123 0.000 2.155 20 E HA 0.566 4.916 4.350 0.000 0.000 0.264 20 E C -1.514 175.039 176.600 -0.077 0.000 0.886 20 E CA -0.450 55.903 56.400 -0.078 0.000 0.752 20 E CB 1.763 31.433 29.700 -0.050 0.000 1.133 20 E HN 0.469 nan 8.360 nan 0.000 0.414 21 V N 4.426 124.306 119.914 -0.057 0.000 2.483 21 V HA 0.356 4.476 4.120 0.000 0.000 0.295 21 V C -0.323 175.779 176.094 0.014 0.000 1.035 21 V CA -0.693 61.577 62.300 -0.049 0.000 0.896 21 V CB 1.688 33.461 31.823 -0.083 0.000 0.986 21 V HN 0.709 nan 8.190 nan 0.000 0.447 22 E N 3.995 124.230 120.200 0.059 0.000 2.176 22 E HA 0.546 4.896 4.350 0.000 0.000 0.267 22 E C -1.289 175.366 176.600 0.091 0.000 0.893 22 E CA -0.693 55.762 56.400 0.092 0.000 0.761 22 E CB 2.907 32.682 29.700 0.125 0.000 1.133 22 E HN 0.466 nan 8.360 nan 0.000 0.409 23 L N 2.686 123.974 121.223 0.108 0.000 2.319 23 L HA 0.341 4.681 4.340 0.000 0.000 0.281 23 L C -0.799 176.182 176.870 0.185 0.000 1.005 23 L CA -0.165 54.752 54.840 0.128 0.000 0.828 23 L CB 1.552 43.704 42.059 0.154 0.000 1.227 23 L HN 0.442 nan 8.230 nan 0.000 0.415 24 T N 2.173 116.809 114.554 0.136 0.000 2.829 24 T HA 0.655 5.005 4.350 0.000 0.000 0.282 24 T C 0.068 174.861 174.700 0.155 0.000 0.990 24 T CA -0.439 61.732 62.100 0.118 0.000 1.028 24 T CB 1.416 70.316 68.868 0.052 0.000 0.951 24 T HN 0.716 nan 8.240 nan 0.000 0.460 25 T N -1.230 113.437 114.554 0.187 0.000 2.804 25 T HA 0.376 4.726 4.350 0.000 0.000 0.290 25 T C 1.008 175.786 174.700 0.130 0.000 1.099 25 T CA -0.839 61.362 62.100 0.168 0.000 1.011 25 T CB 1.549 70.533 68.868 0.193 0.000 1.291 25 T HN 0.461 nan 8.240 nan 0.000 0.523 26 E N 0.534 120.793 120.200 0.097 0.000 2.409 26 E HA -0.077 4.273 4.350 0.000 0.000 0.198 26 E C 1.003 177.654 176.600 0.085 0.000 1.024 26 E CA 0.839 57.280 56.400 0.068 0.000 0.861 26 E CB -0.167 29.559 29.700 0.044 0.000 0.788 26 E HN 0.694 nan 8.360 nan 0.000 0.521 27 K N 0.633 121.125 120.400 0.154 0.000 2.358 27 K HA 0.261 4.581 4.320 0.000 0.000 0.197 27 K C 0.566 177.248 176.600 0.138 0.000 1.025 27 K CA 0.523 56.916 56.287 0.177 0.000 1.104 27 K CB 1.119 33.765 32.500 0.243 0.000 0.855 27 K HN 0.251 nan 8.250 nan 0.000 0.531 28 G N 0.453 109.295 108.800 0.070 0.000 2.343 28 G HA2 -0.115 3.845 3.960 0.000 0.000 0.465 28 G HA3 -0.115 3.845 3.960 0.000 0.000 0.465 28 G C -1.356 173.335 174.900 -0.349 0.000 1.282 28 G CA -1.049 43.935 45.100 -0.192 0.000 0.996 28 G HN -0.107 nan 8.290 nan 0.000 0.521 29 V N 0.273 119.866 119.914 -0.535 0.000 2.427 29 V HA 0.720 4.840 4.120 0.000 0.000 0.286 29 V C -0.370 175.266 176.094 -0.763 0.000 1.034 29 V CA -0.407 61.650 62.300 -0.405 0.000 0.893 29 V CB 0.869 32.570 31.823 -0.203 0.000 0.982 29 V HN 0.579 nan 8.190 nan 0.000 0.452 30 F N 3.642 123.605 119.950 0.022 0.000 2.469 30 F HA 0.730 5.257 4.527 0.000 0.000 0.332 30 F C 0.304 176.121 175.800 0.028 0.000 1.103 30 F CA -0.612 57.405 58.000 0.029 0.000 0.979 30 F CB 1.672 40.693 39.000 0.033 0.000 1.137 30 F HN 0.418 nan 8.300 nan 0.000 0.463 31 R N 1.314 121.914 120.500 0.166 0.000 2.803 31 R HA 0.826 5.166 4.340 0.000 0.000 0.276 31 R C -1.389 174.975 176.300 0.106 0.000 0.978 31 R CA -0.553 55.608 56.100 0.102 0.000 0.939 31 R CB 2.056 32.390 30.300 0.057 0.000 1.179 31 R HN 0.829 nan 8.270 nan 0.000 0.472 32 S N 3.296 119.025 115.700 0.049 0.000 2.546 32 S HA 0.583 5.053 4.470 0.000 0.000 0.274 32 S C -0.691 173.901 174.600 -0.013 0.000 1.121 32 S CA -0.873 57.335 58.200 0.013 0.000 0.887 32 S CB 1.418 64.589 63.200 -0.049 0.000 1.094 32 S HN 0.543 nan 8.310 nan 0.000 0.474 33 I N 2.154 122.716 120.570 -0.013 0.000 2.498 33 I HA 0.463 4.633 4.170 0.000 0.000 0.290 33 I C -0.698 175.392 176.117 -0.046 0.000 1.032 33 I CA -1.206 60.078 61.300 -0.026 0.000 1.073 33 I CB 2.167 40.166 38.000 -0.002 0.000 1.251 33 I HN 0.452 nan 8.210 nan 0.000 0.426 34 V N 7.370 127.243 119.914 -0.068 0.000 2.567 34 V HA 0.348 4.468 4.120 0.000 0.000 0.289 34 V C -2.016 174.047 176.094 -0.052 0.000 1.049 34 V CA -1.438 60.819 62.300 -0.072 0.000 0.969 34 V CB 1.464 33.234 31.823 -0.089 0.000 0.995 34 V HN 0.577 nan 8.190 nan 0.000 0.471 35 P HA 0.273 nan 4.420 nan 0.000 0.282 35 P C -0.786 176.491 177.300 -0.039 0.000 1.249 35 P CA -0.501 62.586 63.100 -0.023 0.000 0.806 35 P CB 0.961 32.661 31.700 -0.000 0.000 0.984 36 S N 1.248 116.925 115.700 -0.040 0.000 2.665 36 S HA 0.441 4.911 4.470 0.000 0.000 0.230 36 S C 0.599 175.177 174.600 -0.037 0.000 1.326 36 S CA -0.485 57.688 58.200 -0.045 0.000 1.055 36 S CB -0.268 62.903 63.200 -0.048 0.000 1.178 36 S HN 0.622 nan 8.310 nan 0.000 0.489 37 G N 1.837 110.615 108.800 -0.036 0.000 2.370 37 G HA2 0.512 4.472 3.960 0.000 0.000 0.272 37 G HA3 0.512 4.472 3.960 0.000 0.000 0.272 37 G C 0.209 175.088 174.900 -0.035 0.000 1.208 37 G CA -0.720 44.357 45.100 -0.039 0.000 0.856 37 G HN 0.811 nan 8.290 nan 0.000 0.500 38 A N 2.827 125.624 122.820 -0.037 0.000 2.563 38 A HA 0.339 4.659 4.320 0.000 0.000 0.256 38 A C 1.160 178.728 177.584 -0.028 0.000 1.056 38 A CA 0.304 52.323 52.037 -0.030 0.000 0.775 38 A CB -0.064 18.915 19.000 -0.035 0.000 0.973 38 A HN 0.728 nan 8.150 nan 0.000 0.516 39 S N 1.676 117.361 115.700 -0.025 0.000 2.537 39 S HA 0.470 4.940 4.470 0.000 0.000 0.286 39 S C 0.348 174.932 174.600 -0.026 0.000 1.299 39 S CA 0.766 58.951 58.200 -0.026 0.000 1.067 39 S CB -0.096 63.088 63.200 -0.027 0.000 0.864 39 S HN 1.233 nan 8.310 nan 0.000 0.494 40 T N 0.327 114.865 114.554 -0.026 0.000 4.054 40 T HA 0.584 4.934 4.350 0.000 0.000 0.353 40 T C -0.405 174.280 174.700 -0.024 0.000 0.979 40 T CA -0.430 61.653 62.100 -0.028 0.000 1.047 40 T CB 0.646 69.499 68.868 -0.025 0.000 1.121 40 T HN 1.060 nan 8.240 nan 0.000 0.469 41 G N 2.023 110.801 108.800 -0.037 0.000 2.372 41 G HA2 0.326 4.286 3.960 0.000 0.000 0.207 41 G HA3 0.326 4.286 3.960 0.000 0.000 0.207 41 G C -0.529 174.320 174.900 -0.086 0.000 1.473 41 G CA -0.558 44.530 45.100 -0.020 0.000 1.183 41 G HN 0.995 nan 8.290 nan 0.000 0.607 42 V N 2.366 122.151 119.914 -0.216 0.000 3.524 42 V HA 0.241 4.361 4.120 0.000 0.000 0.303 42 V C 1.566 177.297 176.094 -0.605 0.000 1.130 42 V CA 1.435 63.420 62.300 -0.525 0.000 1.225 42 V CB 0.106 31.533 31.823 -0.659 0.000 1.056 42 V HN 1.472 nan 8.190 nan 0.000 0.495 43 H N -0.486 118.585 119.070 0.001 0.000 2.826 43 H HA -0.139 4.417 4.556 0.000 0.000 0.306 43 H C 0.027 175.353 175.328 -0.004 0.000 1.235 43 H CA 0.811 56.860 56.048 0.002 0.000 1.150 43 H CB -2.048 27.721 29.762 0.012 0.000 1.409 43 H HN 0.844 nan 8.280 nan 0.000 0.420 44 E N -0.568 119.662 120.200 0.052 0.000 2.369 44 E HA 0.818 5.168 4.350 0.000 0.000 0.270 44 E C -0.302 176.302 176.600 0.007 0.000 0.909 44 E CA -1.111 55.306 56.400 0.028 0.000 0.775 44 E CB 1.980 31.686 29.700 0.010 0.000 1.270 44 E HN 0.333 nan 8.360 nan 0.000 0.445 45 A N 2.155 124.975 122.820 0.001 0.000 2.511 45 A HA 0.216 4.536 4.320 0.000 0.000 0.242 45 A C 0.197 177.771 177.584 -0.017 0.000 1.069 45 A CA -0.492 51.540 52.037 -0.009 0.000 0.763 45 A CB 0.026 19.017 19.000 -0.014 0.000 1.001 45 A HN 0.651 nan 8.150 nan 0.000 0.498 46 L N 2.810 124.022 121.223 -0.019 0.000 2.349 46 L HA 0.370 4.710 4.340 0.000 0.000 0.275 46 L C 0.627 177.482 176.870 -0.025 0.000 1.115 46 L CA -0.611 54.216 54.840 -0.022 0.000 0.820 46 L CB 0.816 42.863 42.059 -0.020 0.000 1.135 46 L HN 0.904 nan 8.230 nan 0.000 0.445 47 E N 5.256 125.439 120.200 -0.027 0.000 2.366 47 E HA 0.134 4.484 4.350 0.000 0.000 0.266 47 E C -0.843 175.741 176.600 -0.027 0.000 1.015 47 E CA -0.341 56.040 56.400 -0.032 0.000 0.906 47 E CB 1.172 30.854 29.700 -0.030 0.000 0.979 47 E HN 0.758 nan 8.360 nan 0.000 0.443 48 M N 4.141 123.724 119.600 -0.030 0.000 2.078 48 M HA 0.300 4.780 4.480 0.000 0.000 0.320 48 M C -1.313 174.978 176.300 -0.014 0.000 0.969 48 M CA -0.704 54.592 55.300 -0.007 0.000 0.929 48 M CB 0.947 33.552 32.600 0.009 0.000 1.504 48 M HN 0.455 nan 8.290 nan 0.000 0.419 49 R N 2.777 123.275 120.500 -0.003 0.000 2.637 49 R HA 0.295 4.635 4.340 0.000 0.000 0.291 49 R C 0.147 176.441 176.300 -0.010 0.000 0.963 49 R CA -0.605 55.476 56.100 -0.032 0.000 0.901 49 R CB 1.180 31.465 30.300 -0.025 0.000 1.160 49 R HN 0.677 nan 8.270 nan 0.000 0.457 50 D N 1.114 121.441 120.400 -0.122 0.000 2.158 50 D HA -0.122 4.518 4.640 0.000 0.000 0.197 50 D C 1.245 177.548 176.300 0.004 0.000 0.995 50 D CA 1.930 55.820 54.000 -0.182 0.000 0.846 50 D CB 0.062 40.690 40.800 -0.287 0.000 0.941 50 D HN 0.900 nan 8.370 nan 0.000 0.456 51 G N 0.819 109.633 108.800 0.022 0.000 2.189 51 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 51 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 51 G C 0.076 175.002 174.900 0.043 0.000 0.975 51 G CA 0.419 45.543 45.100 0.040 0.000 0.644 51 G HN 0.477 nan 8.290 nan 0.000 0.537 52 D N 0.627 121.052 120.400 0.042 0.000 2.348 52 D HA 0.357 4.997 4.640 0.000 0.000 0.259 52 D C 1.509 177.834 176.300 0.043 0.000 1.296 52 D CA -0.177 53.848 54.000 0.041 0.000 0.931 52 D CB 0.507 41.330 40.800 0.038 0.000 1.067 52 D HN 0.288 nan 8.370 nan 0.000 0.503 53 K N 1.128 121.547 120.400 0.032 0.000 2.442 53 K HA -0.088 4.232 4.320 0.000 0.000 0.198 53 K C 1.650 178.256 176.600 0.010 0.000 1.042 53 K CA 0.723 57.026 56.287 0.027 0.000 0.958 53 K CB 0.061 32.575 32.500 0.022 0.000 0.766 53 K HN 0.322 nan 8.250 nan 0.000 0.474 54 S N 0.088 115.785 115.700 -0.005 0.000 2.631 54 S HA 0.141 4.611 4.470 0.000 0.000 0.217 54 S C -0.047 174.504 174.600 -0.081 0.000 0.958 54 S CA -0.359 57.820 58.200 -0.036 0.000 0.920 54 S CB 0.014 63.193 63.200 -0.034 0.000 0.776 54 S HN 0.043 nan 8.310 nan 0.000 0.517 55 K N 0.469 120.836 120.400 -0.055 0.000 2.588 55 K HA 0.219 4.539 4.320 0.000 0.000 0.250 55 K C -1.126 175.534 176.600 0.099 0.000 0.972 55 K CA -0.649 55.550 56.287 -0.146 0.000 0.821 55 K CB 0.886 33.250 32.500 -0.226 0.000 1.249 55 K HN 0.147 nan 8.250 nan 0.000 0.442 56 W N 4.530 125.840 121.300 0.016 0.000 4.849 56 W HA -0.295 4.365 4.660 0.000 0.000 0.358 56 W C -0.032 176.497 176.519 0.018 0.000 1.331 56 W CA 0.737 58.100 57.345 0.030 0.000 0.844 56 W CB -1.712 27.755 29.460 0.013 0.000 2.434 56 W HN 0.866 nan 8.180 nan 0.000 1.458 57 M N -2.166 117.523 119.600 0.148 0.000 2.908 57 M HA -0.257 4.223 4.480 0.000 0.000 0.191 57 M C 1.329 177.688 176.300 0.098 0.000 0.619 57 M CA 2.383 57.744 55.300 0.102 0.000 0.709 57 M CB -2.524 30.138 32.600 0.103 0.000 2.554 57 M HN 1.039 nan 8.290 nan 0.000 0.356 58 G N 0.266 109.140 108.800 0.123 0.000 2.131 58 G HA2 -0.277 3.683 3.960 0.000 0.000 0.223 58 G HA3 -0.277 3.683 3.960 0.000 0.000 0.223 58 G C 0.474 175.426 174.900 0.087 0.000 0.990 58 G CA 0.571 45.728 45.100 0.095 0.000 0.671 58 G HN 0.559 nan 8.290 nan 0.000 0.521 59 K N 0.421 120.897 120.400 0.126 0.000 2.455 59 K HA 0.401 4.721 4.320 0.000 0.000 0.206 59 K C 1.568 178.131 176.600 -0.062 0.000 1.027 59 K CA 0.036 56.345 56.287 0.037 0.000 1.113 59 K CB 0.903 33.425 32.500 0.036 0.000 0.850 59 K HN 0.416 nan 8.250 nan 0.000 0.503 60 G N 0.721 109.523 108.800 0.003 0.000 2.690 60 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 60 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 60 G C 0.635 175.366 174.900 -0.282 0.000 1.233 60 G CA -0.202 44.760 45.100 -0.230 0.000 0.847 60 G HN 0.151 nan 8.290 nan 0.000 0.588 61 V N -0.909 118.775 119.914 -0.383 0.000 3.111 61 V HA 0.304 4.424 4.120 0.000 0.000 0.343 61 V C 1.702 177.657 176.094 -0.232 0.000 1.417 61 V CA -0.158 61.981 62.300 -0.269 0.000 1.142 61 V CB -0.483 31.177 31.823 -0.271 0.000 1.114 61 V HN 0.618 nan 8.190 nan 0.000 0.520 62 L N -0.183 120.887 121.223 -0.256 0.000 2.189 62 L HA -0.151 4.189 4.340 0.000 0.000 0.214 62 L C 2.560 179.400 176.870 -0.049 0.000 1.097 62 L CA 2.443 57.190 54.840 -0.155 0.000 0.764 62 L CB -0.707 41.295 42.059 -0.096 0.000 0.900 62 L HN 0.566 nan 8.230 nan 0.000 0.436 63 H N -0.844 118.194 119.070 -0.052 0.000 2.268 63 H HA -0.087 4.469 4.556 0.000 0.000 0.304 63 H C 2.379 177.670 175.328 -0.062 0.000 1.064 63 H CA 0.756 56.778 56.048 -0.043 0.000 1.316 63 H CB 0.015 29.757 29.762 -0.034 0.000 1.386 63 H HN 0.340 nan 8.280 nan 0.000 0.496 64 A N 0.784 123.654 122.820 0.084 0.000 1.915 64 A HA -0.233 4.087 4.320 0.000 0.000 0.220 64 A C 2.613 180.163 177.584 -0.056 0.000 1.198 64 A CA 2.209 54.239 52.037 -0.013 0.000 0.647 64 A CB -1.145 17.826 19.000 -0.048 0.000 0.825 64 A HN 0.235 nan 8.150 nan 0.000 0.456 65 V N 0.373 120.236 119.914 -0.084 0.000 2.287 65 V HA -0.324 3.796 4.120 0.000 0.000 0.248 65 V C 2.491 178.525 176.094 -0.100 0.000 1.053 65 V CA 2.481 64.704 62.300 -0.130 0.000 1.027 65 V CB -0.761 30.966 31.823 -0.161 0.000 0.646 65 V HN 0.616 nan 8.190 nan 0.000 0.447 66 K N 0.056 120.436 120.400 -0.035 0.000 2.026 66 K HA -0.162 4.158 4.320 0.000 0.000 0.208 66 K C 2.016 178.604 176.600 -0.020 0.000 1.048 66 K CA 1.517 57.798 56.287 -0.011 0.000 0.929 66 K CB -0.492 32.032 32.500 0.040 0.000 0.713 66 K HN 0.383 nan 8.250 nan 0.000 0.439 67 N N 1.019 119.709 118.700 -0.018 0.000 2.132 67 N HA -0.149 4.591 4.740 0.000 0.000 0.191 67 N C 1.879 177.372 175.510 -0.028 0.000 1.015 67 N CA 1.107 54.143 53.050 -0.024 0.000 0.864 67 N CB -0.442 38.030 38.487 -0.026 0.000 1.006 67 N HN 0.003 nan 8.380 nan 0.000 0.430 68 V N 1.184 121.067 119.914 -0.052 0.000 2.273 68 V HA -0.108 4.012 4.120 0.000 0.000 0.242 68 V C 1.934 177.999 176.094 -0.048 0.000 1.035 68 V CA 1.319 63.580 62.300 -0.065 0.000 1.013 68 V CB -0.520 31.233 31.823 -0.118 0.000 0.652 68 V HN 0.234 nan 8.190 nan 0.000 0.452 69 N N 0.544 119.199 118.700 -0.076 0.000 2.058 69 N HA -0.145 4.595 4.740 0.000 0.000 0.191 69 N C 1.534 177.051 175.510 0.011 0.000 1.037 69 N CA 1.798 54.819 53.050 -0.048 0.000 0.848 69 N CB -0.356 38.072 38.487 -0.098 0.000 1.021 69 N HN 0.443 nan 8.380 nan 0.000 0.422 70 D N -0.846 119.558 120.400 0.008 0.000 2.301 70 D HA 0.077 4.717 4.640 0.000 0.000 0.206 70 D C 1.827 178.146 176.300 0.032 0.000 0.979 70 D CA 0.278 54.293 54.000 0.025 0.000 0.874 70 D CB 0.455 41.266 40.800 0.018 0.000 0.968 70 D HN 0.022 nan 8.370 nan 0.000 0.510 71 V N 0.309 120.238 119.914 0.026 0.000 2.635 71 V HA 0.054 4.174 4.120 0.000 0.000 0.233 71 V C 2.379 178.516 176.094 0.072 0.000 1.097 71 V CA 0.169 62.490 62.300 0.034 0.000 1.134 71 V CB -0.363 31.464 31.823 0.007 0.000 0.841 71 V HN -0.010 nan 8.190 nan 0.000 0.496 72 I N 1.120 121.733 120.570 0.072 0.000 2.127 72 I HA -0.272 3.898 4.170 0.000 0.000 0.241 72 I C 2.782 179.021 176.117 0.204 0.000 1.075 72 I CA 1.830 63.219 61.300 0.147 0.000 1.334 72 I CB -0.666 37.377 38.000 0.072 0.000 1.040 72 I HN 0.335 nan 8.210 nan 0.000 0.405 73 A N 1.516 124.406 122.820 0.116 0.000 1.859 73 A HA -0.203 4.117 4.320 0.000 0.000 0.218 73 A C 0.264 177.954 177.584 0.177 0.000 1.209 73 A CA 2.573 54.688 52.037 0.129 0.000 0.639 73 A CB -2.320 16.730 19.000 0.084 0.000 0.835 73 A HN 0.305 nan 8.150 nan 0.000 0.450 74 P HA -0.291 nan 4.420 nan 0.000 0.216 74 P C 1.657 179.049 177.300 0.153 0.000 1.167 74 P CA 2.637 65.811 63.100 0.123 0.000 0.914 74 P CB -0.356 31.403 31.700 0.098 0.000 0.793 75 A N -1.241 121.710 122.820 0.218 0.000 1.898 75 A HA -0.162 4.158 4.320 0.000 0.000 0.216 75 A C 2.262 180.019 177.584 0.288 0.000 1.181 75 A CA 1.371 53.591 52.037 0.304 0.000 0.620 75 A CB -1.755 17.488 19.000 0.406 0.000 0.819 75 A HN 0.109 nan 8.150 nan 0.000 0.442 76 F N 0.116 120.163 119.950 0.161 0.000 2.102 76 F HA -0.152 4.376 4.527 0.000 0.000 0.298 76 F C 2.414 178.122 175.800 -0.153 0.000 1.105 76 F CA 1.813 59.729 58.000 -0.139 0.000 1.239 76 F CB -0.129 38.885 39.000 0.024 0.000 0.991 76 F HN 0.046 nan 8.300 nan 0.000 0.474 77 V N 0.376 120.387 119.914 0.161 0.000 2.287 77 V HA -0.357 3.763 4.120 0.000 0.000 0.248 77 V C 2.273 178.351 176.094 -0.025 0.000 1.053 77 V CA 2.260 64.606 62.300 0.077 0.000 1.027 77 V CB -0.556 31.323 31.823 0.095 0.000 0.646 77 V HN 0.274 nan 8.190 nan 0.000 0.447 78 K N 0.136 120.527 120.400 -0.016 0.000 2.063 78 K HA -0.173 4.147 4.320 0.000 0.000 0.208 78 K C 2.256 178.793 176.600 -0.104 0.000 1.048 78 K CA 1.570 57.838 56.287 -0.031 0.000 0.928 78 K CB -0.496 32.016 32.500 0.020 0.000 0.713 78 K HN 0.487 nan 8.250 nan 0.000 0.442 79 A N 1.597 124.282 122.820 -0.224 0.000 1.978 79 A HA -0.223 4.097 4.320 0.000 0.000 0.220 79 A C 0.771 178.159 177.584 -0.327 0.000 1.170 79 A CA 1.357 53.177 52.037 -0.361 0.000 0.636 79 A CB -0.711 17.773 19.000 -0.860 0.000 0.810 79 A HN 0.616 nan 8.150 nan 0.000 0.448 80 N N -1.062 117.457 118.700 -0.302 0.000 2.671 80 N HA -0.137 4.603 4.740 0.000 0.000 0.261 80 N C -0.647 174.712 175.510 -0.252 0.000 1.053 80 N CA 0.612 53.535 53.050 -0.213 0.000 0.732 80 N CB -1.464 36.949 38.487 -0.123 0.000 0.887 80 N HN 0.499 nan 8.380 nan 0.000 0.546 81 I N 0.131 120.473 120.570 -0.380 0.000 2.365 81 I HA 0.129 4.299 4.170 0.000 0.000 0.291 81 I C 0.656 176.661 176.117 -0.187 0.000 1.004 81 I CA -0.695 60.390 61.300 -0.358 0.000 1.311 81 I CB 1.007 38.631 38.000 -0.627 0.000 1.401 81 I HN 0.334 nan 8.210 nan 0.000 0.491 82 D N 5.610 125.938 120.400 -0.121 0.000 2.342 82 D HA 0.072 4.712 4.640 0.000 0.000 0.260 82 D C 1.258 177.542 176.300 -0.028 0.000 1.278 82 D CA -0.344 53.620 54.000 -0.059 0.000 0.910 82 D CB 1.145 41.919 40.800 -0.043 0.000 1.079 82 D HN 0.420 nan 8.370 nan 0.000 0.496 83 V N 1.830 121.742 119.914 -0.004 0.000 2.660 83 V HA -0.216 3.904 4.120 0.000 0.000 0.257 83 V C 1.901 178.029 176.094 0.057 0.000 1.088 83 V CA 1.715 64.040 62.300 0.041 0.000 1.106 83 V CB -0.729 31.108 31.823 0.025 0.000 0.686 83 V HN 0.421 nan 8.190 nan 0.000 0.481 84 S N 0.093 115.813 115.700 0.032 0.000 2.382 84 S HA -0.136 4.334 4.470 0.000 0.000 0.228 84 S C 1.169 175.844 174.600 0.125 0.000 1.027 84 S CA 1.552 59.799 58.200 0.079 0.000 0.991 84 S CB -0.493 62.727 63.200 0.034 0.000 0.823 84 S HN 0.780 nan 8.310 nan 0.000 0.469 85 D N 0.897 121.338 120.400 0.067 0.000 2.522 85 D HA 0.219 4.859 4.640 0.000 0.000 0.218 85 D C 0.867 177.202 176.300 0.059 0.000 1.149 85 D CA -0.121 53.908 54.000 0.048 0.000 0.981 85 D CB 0.764 41.574 40.800 0.017 0.000 1.041 85 D HN 0.061 nan 8.370 nan 0.000 0.518 86 Q N 3.053 122.896 119.800 0.071 0.000 2.050 86 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 86 Q C 1.587 177.627 176.000 0.066 0.000 0.980 86 Q CA 1.528 57.376 55.803 0.075 0.000 0.840 86 Q CB 0.253 29.018 28.738 0.046 0.000 0.898 86 Q HN 0.259 nan 8.270 nan 0.000 0.424 87 K N -0.143 120.285 120.400 0.046 0.000 2.032 87 K HA -0.121 4.199 4.320 0.000 0.000 0.209 87 K C 2.059 178.694 176.600 0.058 0.000 1.048 87 K CA 1.242 57.556 56.287 0.044 0.000 0.927 87 K CB -0.546 31.971 32.500 0.028 0.000 0.712 87 K HN 0.298 nan 8.250 nan 0.000 0.441 88 A N 1.450 124.299 122.820 0.047 0.000 1.908 88 A HA -0.148 4.172 4.320 0.000 0.000 0.218 88 A C 2.546 180.177 177.584 0.078 0.000 1.181 88 A CA 1.753 53.815 52.037 0.042 0.000 0.627 88 A CB -0.771 18.229 19.000 0.000 0.000 0.818 88 A HN 0.083 nan 8.150 nan 0.000 0.445 89 V N 0.639 120.609 119.914 0.094 0.000 2.295 89 V HA -0.236 3.884 4.120 0.000 0.000 0.246 89 V C 2.164 178.427 176.094 0.280 0.000 1.049 89 V CA 2.331 64.748 62.300 0.195 0.000 1.024 89 V CB -0.747 31.230 31.823 0.257 0.000 0.648 89 V HN 0.544 nan 8.190 nan 0.000 0.447 90 D N -0.303 120.206 120.400 0.180 0.000 2.144 90 D HA -0.141 4.499 4.640 0.000 0.000 0.200 90 D C 1.874 178.247 176.300 0.123 0.000 0.978 90 D CA 1.154 55.240 54.000 0.143 0.000 0.833 90 D CB -0.334 40.516 40.800 0.084 0.000 0.961 90 D HN 0.395 nan 8.370 nan 0.000 0.470 91 D N 0.099 120.567 120.400 0.114 0.000 2.117 91 D HA -0.142 4.498 4.640 0.000 0.000 0.197 91 D C 1.790 178.143 176.300 0.089 0.000 0.987 91 D CA 0.421 54.469 54.000 0.079 0.000 0.829 91 D CB -0.423 40.416 40.800 0.064 0.000 0.961 91 D HN 0.209 nan 8.370 nan 0.000 0.460 92 F N 1.147 121.107 119.950 0.016 0.000 2.186 92 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 92 F C 2.008 177.847 175.800 0.065 0.000 1.090 92 F CA 1.013 59.021 58.000 0.013 0.000 1.307 92 F CB -0.225 38.741 39.000 -0.056 0.000 1.019 92 F HN -0.115 nan 8.300 nan 0.000 0.489 93 L N 0.016 121.317 121.223 0.130 0.000 2.093 93 L HA -0.191 4.149 4.340 0.000 0.000 0.208 93 L C 2.443 179.254 176.870 -0.098 0.000 1.085 93 L CA 1.263 56.114 54.840 0.019 0.000 0.755 93 L CB -0.675 41.484 42.059 0.166 0.000 0.904 93 L HN 0.177 nan 8.230 nan 0.000 0.435 94 I N -0.316 120.219 120.570 -0.058 0.000 2.315 94 I HA -0.245 3.925 4.170 0.000 0.000 0.248 94 I C 2.815 178.870 176.117 -0.103 0.000 1.117 94 I CA 1.318 62.581 61.300 -0.062 0.000 1.404 94 I CB -0.310 37.675 38.000 -0.025 0.000 1.071 94 I HN 0.333 nan 8.210 nan 0.000 0.419 95 S N 1.168 116.781 115.700 -0.145 0.000 2.399 95 S HA -0.180 4.290 4.470 0.000 0.000 0.231 95 S C 1.976 176.461 174.600 -0.192 0.000 1.022 95 S CA 1.006 59.112 58.200 -0.157 0.000 0.983 95 S CB -0.564 62.544 63.200 -0.152 0.000 0.803 95 S HN 0.326 nan 8.310 nan 0.000 0.480 96 L N 1.938 122.993 121.223 -0.280 0.000 2.131 96 L HA 0.077 4.417 4.340 0.000 0.000 0.206 96 L C 2.470 179.258 176.870 -0.136 0.000 1.087 96 L CA 1.883 56.580 54.840 -0.239 0.000 0.767 96 L CB -0.518 41.333 42.059 -0.346 0.000 0.917 96 L HN 0.447 nan 8.230 nan 0.000 0.441 97 D N -0.671 119.659 120.400 -0.117 0.000 2.137 97 D HA -0.111 4.529 4.640 0.000 0.000 0.202 97 D C 1.566 177.829 176.300 -0.063 0.000 0.970 97 D CA 1.123 55.077 54.000 -0.077 0.000 0.837 97 D CB 0.239 41.001 40.800 -0.063 0.000 0.981 97 D HN 0.342 nan 8.370 nan 0.000 0.475 98 G N 1.172 109.933 108.800 -0.065 0.000 2.187 98 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 98 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 98 G C 0.523 175.400 174.900 -0.038 0.000 1.000 98 G CA 1.340 46.410 45.100 -0.051 0.000 0.718 98 G HN 0.688 nan 8.290 nan 0.000 0.519 99 T N -4.227 110.307 114.554 -0.035 0.000 2.932 99 T HA 0.808 5.158 4.350 0.000 0.000 0.289 99 T C 1.276 175.963 174.700 -0.021 0.000 1.039 99 T CA 0.234 62.319 62.100 -0.026 0.000 1.024 99 T CB 2.037 70.890 68.868 -0.025 0.000 1.090 99 T HN 1.226 nan 8.240 nan 0.000 0.496 100 A N 1.230 124.042 122.820 -0.014 0.000 2.067 100 A HA 0.109 4.429 4.320 0.000 0.000 0.217 100 A C 1.685 179.265 177.584 -0.007 0.000 1.156 100 A CA 0.958 52.989 52.037 -0.010 0.000 0.683 100 A CB -0.962 18.035 19.000 -0.004 0.000 0.808 100 A HN 0.993 nan 8.150 nan 0.000 0.455 101 N N -1.439 117.256 118.700 -0.007 0.000 2.275 101 N HA 0.138 4.878 4.740 0.000 0.000 0.236 101 N C -0.400 175.102 175.510 -0.014 0.000 1.154 101 N CA -0.156 52.891 53.050 -0.006 0.000 0.866 101 N CB -0.034 38.453 38.487 -0.001 0.000 1.093 101 N HN 0.198 nan 8.380 nan 0.000 0.515 102 K N 0.302 120.691 120.400 -0.019 0.000 3.035 102 K HA -0.181 4.139 4.320 0.000 0.000 0.262 102 K C 0.451 177.035 176.600 -0.026 0.000 1.024 102 K CA 0.817 57.089 56.287 -0.026 0.000 0.748 102 K CB -1.955 30.530 32.500 -0.026 0.000 1.247 102 K HN 0.592 nan 8.250 nan 0.000 0.482 103 S N -0.835 114.850 115.700 -0.024 0.000 2.593 103 S HA 0.018 4.488 4.470 0.000 0.000 0.217 103 S C 1.525 176.109 174.600 -0.028 0.000 0.966 103 S CA -0.017 58.169 58.200 -0.023 0.000 0.914 103 S CB 0.477 63.665 63.200 -0.020 0.000 0.776 103 S HN 0.313 nan 8.310 nan 0.000 0.523 104 K N 1.836 122.216 120.400 -0.033 0.000 2.056 104 K HA 0.261 4.581 4.320 0.000 0.000 0.205 104 K C 1.691 178.266 176.600 -0.042 0.000 1.035 104 K CA 0.834 57.097 56.287 -0.039 0.000 0.955 104 K CB -0.454 32.020 32.500 -0.043 0.000 0.769 104 K HN 0.414 nan 8.250 nan 0.000 0.447 105 L N 0.362 121.560 121.223 -0.042 0.000 2.446 105 L HA 0.139 4.479 4.340 0.000 0.000 0.219 105 L C 0.440 177.290 176.870 -0.034 0.000 1.116 105 L CA 0.471 55.287 54.840 -0.040 0.000 0.844 105 L CB -0.216 41.816 42.059 -0.045 0.000 0.970 105 L HN 0.492 nan 8.230 nan 0.000 0.457 106 G N -0.297 108.484 108.800 -0.032 0.000 3.153 106 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 106 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 106 G C 0.732 175.609 174.900 -0.038 0.000 0.995 106 G CA -0.230 44.852 45.100 -0.031 0.000 0.783 106 G HN 0.242 nan 8.290 nan 0.000 0.551 107 A N 2.026 124.825 122.820 -0.036 0.000 2.139 107 A HA -0.139 4.181 4.320 0.000 0.000 0.221 107 A C 2.240 179.793 177.584 -0.051 0.000 1.159 107 A CA 2.362 54.376 52.037 -0.039 0.000 0.662 107 A CB -0.354 18.626 19.000 -0.033 0.000 0.796 107 A HN 1.627 nan 8.150 nan 0.000 0.463 108 N N 0.084 118.749 118.700 -0.058 0.000 2.368 108 N HA 0.152 4.892 4.740 0.000 0.000 0.176 108 N C 1.477 176.937 175.510 -0.083 0.000 1.021 108 N CA 1.378 54.383 53.050 -0.074 0.000 0.888 108 N CB -0.751 37.687 38.487 -0.082 0.000 0.995 108 N HN 0.296 nan 8.380 nan 0.000 0.437 109 A N 0.819 123.595 122.820 -0.073 0.000 1.970 109 A HA 0.216 4.536 4.320 0.000 0.000 0.216 109 A C 2.219 179.758 177.584 -0.075 0.000 1.170 109 A CA 0.513 52.503 52.037 -0.078 0.000 0.645 109 A CB -0.506 18.456 19.000 -0.062 0.000 0.816 109 A HN 0.239 nan 8.150 nan 0.000 0.447 110 I N -1.071 119.463 120.570 -0.061 0.000 2.400 110 I HA -0.113 4.057 4.170 0.000 0.000 0.248 110 I C 2.303 178.382 176.117 -0.063 0.000 1.109 110 I CA 0.449 61.719 61.300 -0.049 0.000 1.425 110 I CB -0.225 37.757 38.000 -0.029 0.000 1.094 110 I HN 0.308 nan 8.210 nan 0.000 0.425 111 L N 1.422 122.602 121.223 -0.073 0.000 1.956 111 L HA -0.174 4.166 4.340 0.000 0.000 0.216 111 L C 2.445 179.240 176.870 -0.125 0.000 1.073 111 L CA 2.459 57.240 54.840 -0.098 0.000 0.762 111 L CB -1.505 40.494 42.059 -0.100 0.000 0.889 111 L HN 0.278 nan 8.230 nan 0.000 0.433 112 G N -0.954 107.774 108.800 -0.120 0.000 2.649 112 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 112 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 112 G C 1.554 176.378 174.900 -0.127 0.000 1.189 112 G CA 2.032 47.058 45.100 -0.123 0.000 0.777 112 G HN 0.402 nan 8.290 nan 0.000 0.602 113 V N 0.544 120.374 119.914 -0.140 0.000 2.287 113 V HA -0.196 3.924 4.120 0.000 0.000 0.248 113 V C 2.975 178.991 176.094 -0.131 0.000 1.053 113 V CA 2.374 64.557 62.300 -0.194 0.000 1.027 113 V CB -0.814 30.823 31.823 -0.310 0.000 0.646 113 V HN 0.498 nan 8.190 nan 0.000 0.447 114 S N -0.420 115.232 115.700 -0.080 0.000 2.383 114 S HA -0.128 4.342 4.470 0.000 0.000 0.229 114 S C 1.878 176.433 174.600 -0.075 0.000 1.030 114 S CA 1.653 59.834 58.200 -0.032 0.000 1.002 114 S CB -0.292 62.890 63.200 -0.030 0.000 0.829 114 S HN 0.529 nan 8.310 nan 0.000 0.467 115 L N 0.732 121.850 121.223 -0.175 0.000 2.095 115 L HA 0.057 4.397 4.340 0.000 0.000 0.204 115 L C 2.970 179.792 176.870 -0.080 0.000 1.080 115 L CA 1.021 55.673 54.840 -0.314 0.000 0.759 115 L CB -0.808 40.860 42.059 -0.652 0.000 0.914 115 L HN 0.372 nan 8.230 nan 0.000 0.439 116 A N 0.528 123.327 122.820 -0.035 0.000 1.908 116 A HA -0.199 4.121 4.320 0.000 0.000 0.218 116 A C 2.583 180.198 177.584 0.051 0.000 1.181 116 A CA 1.815 53.884 52.037 0.053 0.000 0.627 116 A CB -0.712 18.312 19.000 0.040 0.000 0.818 116 A HN 0.388 nan 8.150 nan 0.000 0.445 117 A N 0.536 123.372 122.820 0.025 0.000 1.873 117 A HA -0.204 4.116 4.320 0.000 0.000 0.218 117 A C 2.552 180.166 177.584 0.051 0.000 1.193 117 A CA 2.894 54.962 52.037 0.053 0.000 0.629 117 A CB -1.242 17.826 19.000 0.114 0.000 0.826 117 A HN 1.168 nan 8.150 nan 0.000 0.447 118 S N -0.358 115.418 115.700 0.127 0.000 2.400 118 S HA -0.195 4.275 4.470 0.000 0.000 0.232 118 S C 1.971 176.665 174.600 0.157 0.000 1.025 118 S CA 1.344 59.687 58.200 0.239 0.000 0.993 118 S CB -0.459 62.937 63.200 0.326 0.000 0.808 118 S HN 0.629 nan 8.310 nan 0.000 0.478 119 R N 1.022 121.558 120.500 0.060 0.000 2.093 119 R HA 0.215 4.555 4.340 0.000 0.000 0.224 119 R C 2.733 178.679 176.300 -0.591 0.000 1.101 119 R CA 1.071 57.135 56.100 -0.059 0.000 0.979 119 R CB -0.593 29.798 30.300 0.152 0.000 0.877 119 R HN 0.575 nan 8.270 nan 0.000 0.441 120 A N 1.050 123.413 122.820 -0.761 0.000 1.968 120 A HA 0.025 4.345 4.320 0.000 0.000 0.217 120 A C 2.254 179.457 177.584 -0.634 0.000 1.169 120 A CA 1.337 52.614 52.037 -1.267 0.000 0.638 120 A CB -0.304 18.289 19.000 -0.678 0.000 0.812 120 A HN 0.345 nan 8.150 nan 0.000 0.446 121 A N -0.259 122.336 122.820 -0.375 0.000 2.014 121 A HA 0.297 4.617 4.320 0.000 0.000 0.218 121 A C 2.364 179.580 177.584 -0.613 0.000 1.163 121 A CA 1.603 53.405 52.037 -0.392 0.000 0.652 121 A CB -0.672 18.187 19.000 -0.235 0.000 0.808 121 A HN 0.866 nan 8.150 nan 0.000 0.449 122 A N 0.015 122.505 122.820 -0.550 0.000 1.897 122 A HA 0.248 4.568 4.320 0.000 0.000 0.215 122 A C 2.479 179.898 177.584 -0.275 0.000 1.181 122 A CA 1.711 53.499 52.037 -0.415 0.000 0.620 122 A CB -0.967 17.911 19.000 -0.204 0.000 0.821 122 A HN 0.968 nan 8.150 nan 0.000 0.443 123 A N -0.265 122.393 122.820 -0.269 0.000 1.940 123 A HA -0.213 4.107 4.320 0.000 0.000 0.219 123 A C 2.036 179.562 177.584 -0.096 0.000 1.176 123 A CA 1.874 53.844 52.037 -0.112 0.000 0.631 123 A CB -0.505 18.506 19.000 0.018 0.000 0.814 123 A HN 0.676 nan 8.150 nan 0.000 0.446 124 E N -0.385 119.711 120.200 -0.174 0.000 2.152 124 E HA -0.129 4.221 4.350 0.000 0.000 0.192 124 E C 1.871 178.403 176.600 -0.113 0.000 0.983 124 E CA 0.939 57.268 56.400 -0.118 0.000 0.818 124 E CB -0.058 29.558 29.700 -0.139 0.000 0.758 124 E HN 0.574 nan 8.360 nan 0.000 0.467 125 K N 0.100 120.400 120.400 -0.167 0.000 2.228 125 K HA -0.042 4.278 4.320 0.000 0.000 0.202 125 K C 0.675 177.221 176.600 -0.090 0.000 1.051 125 K CA 0.536 56.741 56.287 -0.137 0.000 0.960 125 K CB 0.134 32.515 32.500 -0.199 0.000 0.743 125 K HN 0.100 nan 8.250 nan 0.000 0.458 126 N N 0.333 118.977 118.700 -0.094 0.000 2.861 126 N HA -0.132 4.608 4.740 0.000 0.000 0.247 126 N C -0.918 174.550 175.510 -0.070 0.000 1.117 126 N CA 0.781 53.794 53.050 -0.063 0.000 0.703 126 N CB -1.242 37.224 38.487 -0.037 0.000 1.052 126 N HN 0.102 nan 8.380 nan 0.000 0.555 127 V N -1.988 117.863 119.914 -0.105 0.000 3.046 127 V HA 0.860 4.980 4.120 0.000 0.000 0.316 127 V C -2.239 173.740 176.094 -0.193 0.000 1.104 127 V CA -1.609 60.614 62.300 -0.128 0.000 1.006 127 V CB 1.832 33.597 31.823 -0.097 0.000 1.058 127 V HN -0.049 nan 8.190 nan 0.000 0.440 128 P HA 0.187 nan 4.420 nan 0.000 0.275 128 P C 0.691 177.702 177.300 -0.481 0.000 1.228 128 P CA -0.319 62.502 63.100 -0.465 0.000 0.786 128 P CB 1.276 32.505 31.700 -0.785 0.000 0.927 129 L N 4.067 125.103 121.223 -0.311 0.000 2.021 129 L HA -0.263 4.077 4.340 0.000 0.000 0.215 129 L C 2.535 179.292 176.870 -0.188 0.000 1.074 129 L CA 2.109 56.840 54.840 -0.181 0.000 0.760 129 L CB -1.974 40.005 42.059 -0.133 0.000 0.889 129 L HN 0.479 nan 8.230 nan 0.000 0.433 130 Y N -1.061 119.179 120.300 -0.100 0.000 2.241 130 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 130 Y C 2.415 178.326 175.900 0.017 0.000 1.166 130 Y CA 1.725 59.774 58.100 -0.085 0.000 1.203 130 Y CB -1.249 37.127 38.460 -0.141 0.000 0.977 130 Y HN 0.133 nan 8.280 nan 0.000 0.529 131 K N 0.292 120.602 120.400 -0.150 0.000 2.057 131 K HA -0.236 4.084 4.320 0.000 0.000 0.206 131 K C 2.050 178.724 176.600 0.122 0.000 1.050 131 K CA 1.850 58.190 56.287 0.088 0.000 0.935 131 K CB -0.798 31.614 32.500 -0.147 0.000 0.715 131 K HN 0.562 nan 8.250 nan 0.000 0.439 132 H N 0.628 119.666 119.070 -0.053 0.000 2.352 132 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 132 H C 1.827 177.168 175.328 0.021 0.000 1.097 132 H CA 1.738 57.771 56.048 -0.025 0.000 1.311 132 H CB -0.180 29.549 29.762 -0.055 0.000 1.377 132 H HN 0.046 nan 8.280 nan 0.000 0.504 133 L N 0.117 121.315 121.223 -0.042 0.000 2.093 133 L HA 0.016 4.356 4.340 0.000 0.000 0.208 133 L C 2.691 179.566 176.870 0.009 0.000 1.085 133 L CA 1.623 56.430 54.840 -0.056 0.000 0.755 133 L CB -1.273 40.772 42.059 -0.024 0.000 0.904 133 L HN 0.422 nan 8.230 nan 0.000 0.435 134 A N -0.774 122.100 122.820 0.090 0.000 1.902 134 A HA -0.207 4.113 4.320 0.000 0.000 0.217 134 A C 2.025 179.634 177.584 0.042 0.000 1.181 134 A CA 1.885 53.985 52.037 0.105 0.000 0.623 134 A CB -0.601 18.525 19.000 0.210 0.000 0.818 134 A HN 0.380 nan 8.150 nan 0.000 0.443 135 D N 0.109 120.532 120.400 0.037 0.000 2.097 135 D HA -0.094 4.546 4.640 0.000 0.000 0.197 135 D C 1.952 178.230 176.300 -0.037 0.000 0.984 135 D CA 1.071 55.081 54.000 0.017 0.000 0.826 135 D CB -0.368 40.473 40.800 0.069 0.000 0.973 135 D HN 0.448 nan 8.370 nan 0.000 0.460 136 L N 0.787 121.935 121.223 -0.125 0.000 2.083 136 L HA -0.126 4.214 4.340 0.000 0.000 0.209 136 L C 2.265 179.113 176.870 -0.036 0.000 1.083 136 L CA 1.335 56.106 54.840 -0.114 0.000 0.752 136 L CB -0.480 41.455 42.059 -0.207 0.000 0.899 136 L HN 0.051 nan 8.230 nan 0.000 0.433 137 S N -1.363 114.331 115.700 -0.010 0.000 2.558 137 S HA 0.004 4.474 4.470 0.000 0.000 0.217 137 S C 0.764 175.377 174.600 0.022 0.000 0.975 137 S CA -0.250 57.967 58.200 0.027 0.000 0.912 137 S CB -0.138 63.101 63.200 0.065 0.000 0.776 137 S HN 0.328 nan 8.310 nan 0.000 0.526 138 K N 1.151 121.554 120.400 0.005 0.000 3.244 138 K HA -0.111 4.209 4.320 0.000 0.000 0.270 138 K C -0.815 175.773 176.600 -0.020 0.000 1.016 138 K CA 0.453 56.736 56.287 -0.006 0.000 0.754 138 K CB -2.222 30.276 32.500 -0.004 0.000 1.326 138 K HN 0.430 nan 8.250 nan 0.000 0.465 139 S N 0.506 116.192 115.700 -0.023 0.000 2.617 139 S HA 0.312 4.782 4.470 0.000 0.000 0.283 139 S C 0.204 174.745 174.600 -0.098 0.000 1.189 139 S CA -0.987 57.178 58.200 -0.058 0.000 1.036 139 S CB 1.794 64.975 63.200 -0.032 0.000 1.014 139 S HN 0.238 nan 8.310 nan 0.000 0.522 140 K N 1.203 121.521 120.400 -0.136 0.000 2.355 140 K HA 0.196 4.516 4.320 0.000 0.000 0.270 140 K C 0.583 177.015 176.600 -0.280 0.000 1.003 140 K CA 0.163 56.347 56.287 -0.172 0.000 0.957 140 K CB 0.377 32.783 32.500 -0.157 0.000 0.939 140 K HN 0.758 nan 8.250 nan 0.000 0.482 141 T N -1.383 112.941 114.554 -0.384 0.000 3.516 141 T HA 0.163 4.513 4.350 0.000 0.000 0.300 141 T C -0.753 173.572 174.700 -0.625 0.000 0.995 141 T CA -0.593 60.993 62.100 -0.855 0.000 0.982 141 T CB -0.179 68.223 68.868 -0.777 0.000 1.199 141 T HN 0.323 nan 8.240 nan 0.000 0.481 142 S N 1.467 116.971 115.700 -0.326 0.000 2.293 142 S HA 0.554 5.024 4.470 0.000 0.000 0.154 142 S C -2.310 172.230 174.600 -0.100 0.000 1.602 142 S CA -0.884 57.223 58.200 -0.156 0.000 1.260 142 S CB 0.868 63.999 63.200 -0.116 0.000 1.270 142 S HN 0.457 nan 8.310 nan 0.000 0.416 143 P HA 0.495 nan 4.420 nan 0.000 0.306 143 P C -1.017 176.211 177.300 -0.120 0.000 1.309 143 P CA -0.627 62.446 63.100 -0.046 0.000 0.759 143 P CB 0.687 32.407 31.700 0.032 0.000 1.314 144 Y N -1.270 119.019 120.300 -0.018 0.000 2.320 144 Y HA 0.344 4.894 4.550 0.000 0.000 0.324 144 Y C 0.502 176.381 175.900 -0.034 0.000 1.190 144 Y CA -0.364 57.713 58.100 -0.040 0.000 1.215 144 Y CB 1.394 39.799 38.460 -0.092 0.000 1.221 144 Y HN -0.073 nan 8.280 nan 0.000 0.486 145 V N 4.743 124.731 119.914 0.123 0.000 2.459 145 V HA 0.351 4.471 4.120 0.000 0.000 0.295 145 V C -0.311 175.831 176.094 0.080 0.000 1.029 145 V CA -1.022 61.324 62.300 0.077 0.000 0.874 145 V CB 1.358 33.197 31.823 0.027 0.000 0.985 145 V HN 0.542 nan 8.190 nan 0.000 0.438 146 L N 7.741 129.032 121.223 0.113 0.000 2.312 146 L HA 0.565 4.905 4.340 0.000 0.000 0.281 146 L C -2.163 174.830 176.870 0.205 0.000 1.070 146 L CA -1.302 53.639 54.840 0.167 0.000 0.805 146 L CB 2.133 44.335 42.059 0.238 0.000 1.174 146 L HN 0.474 nan 8.230 nan 0.000 0.434 147 P HA 0.267 nan 4.420 nan 0.000 0.287 147 P C -1.003 176.512 177.300 0.359 0.000 1.290 147 P CA -0.586 62.635 63.100 0.203 0.000 0.889 147 P CB 1.968 33.800 31.700 0.221 0.000 1.190 148 V N 2.946 122.967 119.914 0.178 0.000 2.614 148 V HA 0.189 4.309 4.120 0.000 0.000 0.291 148 V C -1.697 174.524 176.094 0.212 0.000 1.049 148 V CA -1.233 61.182 62.300 0.191 0.000 1.038 148 V CB 0.478 32.270 31.823 -0.052 0.000 0.980 148 V HN 0.582 nan 8.190 nan 0.000 0.481 149 P HA 0.297 nan 4.420 nan 0.000 0.293 149 P C -1.059 176.214 177.300 -0.045 0.000 1.313 149 P CA -0.419 62.754 63.100 0.121 0.000 0.787 149 P CB 0.630 32.387 31.700 0.094 0.000 0.910 150 F N 3.932 123.840 119.950 -0.069 0.000 2.377 150 F HA 0.277 4.804 4.527 -0.000 0.000 0.360 150 F C 0.654 176.398 175.800 -0.094 0.000 1.147 150 F CA -0.226 57.714 58.000 -0.100 0.000 1.170 150 F CB 0.266 39.201 39.000 -0.109 0.000 1.339 150 F HN 0.082 nan 8.300 nan 0.000 0.552 151 L N 3.852 125.061 121.223 -0.022 0.000 2.257 151 L HA 0.277 4.617 4.340 0.000 0.000 0.290 151 L C 0.583 177.449 176.870 -0.007 0.000 1.044 151 L CA -0.351 54.462 54.840 -0.045 0.000 0.810 151 L CB 0.524 42.516 42.059 -0.111 0.000 1.193 151 L HN 0.470 nan 8.230 nan 0.000 0.425 152 N N 2.762 121.472 118.700 0.017 0.000 2.416 152 N HA 0.047 4.787 4.740 0.000 0.000 0.265 152 N C 0.656 176.194 175.510 0.045 0.000 1.195 152 N CA -0.061 53.030 53.050 0.069 0.000 0.943 152 N CB 1.448 40.003 38.487 0.112 0.000 1.115 152 N HN 0.593 nan 8.380 nan 0.000 0.481 153 V N 2.537 122.510 119.914 0.098 0.000 3.379 153 V HA 0.372 4.492 4.120 0.000 0.000 0.249 153 V C 0.688 176.882 176.094 0.168 0.000 1.184 153 V CA 0.237 62.632 62.300 0.157 0.000 1.106 153 V CB 0.179 32.107 31.823 0.175 0.000 0.826 153 V HN 0.499 nan 8.190 nan 0.000 0.465 154 L N 2.090 123.404 121.223 0.152 0.000 2.476 154 L HA 0.603 4.943 4.340 0.000 0.000 0.269 154 L C -1.623 175.381 176.870 0.222 0.000 0.965 154 L CA -0.408 54.503 54.840 0.118 0.000 0.845 154 L CB 2.023 44.086 42.059 0.006 0.000 1.259 154 L HN 0.388 nan 8.230 nan 0.000 0.403 155 N N 3.008 121.807 118.700 0.165 0.000 2.405 155 N HA 0.807 5.547 4.740 0.000 0.000 0.299 155 N C -0.273 175.364 175.510 0.212 0.000 1.075 155 N CA -0.637 52.550 53.050 0.228 0.000 0.884 155 N CB 2.198 40.836 38.487 0.252 0.000 1.194 155 N HN 0.635 nan 8.380 nan 0.000 0.491 156 G N -0.857 108.092 108.800 0.248 0.000 3.166 156 G HA2 0.733 4.693 3.960 0.000 0.000 0.267 156 G HA3 0.733 4.693 3.960 0.000 0.000 0.267 156 G C 0.195 175.174 174.900 0.132 0.000 1.256 156 G CA -0.249 44.954 45.100 0.173 0.000 0.859 156 G HN 0.829 nan 8.290 nan 0.000 0.590 157 G N -0.264 108.597 108.800 0.101 0.000 2.559 157 G HA2 -0.191 3.769 3.960 0.000 0.000 0.282 157 G HA3 -0.191 3.769 3.960 0.000 0.000 0.282 157 G C 1.940 176.846 174.900 0.011 0.000 1.177 157 G CA 1.882 47.055 45.100 0.121 0.000 0.960 157 G HN 2.108 nan 8.290 nan 0.000 0.540 158 S N 0.018 115.651 115.700 -0.111 0.000 2.419 158 S HA -0.141 4.329 4.470 0.000 0.000 0.235 158 S C 1.765 176.164 174.600 -0.335 0.000 1.019 158 S CA 2.356 60.394 58.200 -0.269 0.000 0.982 158 S CB -0.557 62.328 63.200 -0.526 0.000 0.789 158 S HN 0.862 nan 8.310 nan 0.000 0.490 159 H N 1.308 120.389 119.070 0.019 0.000 2.448 159 H HA 0.592 5.148 4.556 -0.000 0.000 0.292 159 H C 1.208 176.524 175.328 -0.020 0.000 1.035 159 H CA 0.570 56.620 56.048 0.003 0.000 1.349 159 H CB 0.215 29.985 29.762 0.014 0.000 1.425 159 H HN 0.641 nan 8.280 nan 0.000 0.539 160 A N -0.827 122.024 122.820 0.052 0.000 5.767 160 A HA 0.642 4.962 4.320 0.000 0.000 0.190 160 A C -0.772 176.766 177.584 -0.076 0.000 0.899 160 A CA -0.074 51.958 52.037 -0.007 0.000 0.816 160 A CB 0.367 19.368 19.000 0.002 0.000 2.140 160 A HN 0.465 nan 8.150 nan 0.000 1.042 161 G N -3.085 105.662 108.800 -0.088 0.000 2.321 161 G HA2 0.643 4.603 3.960 0.000 0.000 0.298 161 G HA3 0.643 4.603 3.960 0.000 0.000 0.298 161 G C -0.153 174.678 174.900 -0.115 0.000 1.385 161 G CA 0.838 45.861 45.100 -0.129 0.000 0.856 161 G HN 2.131 nan 8.290 nan 0.000 0.584 162 G N -1.517 107.203 108.800 -0.133 0.000 3.495 162 G HA2 0.718 4.678 3.960 0.000 0.000 0.178 162 G HA3 0.718 4.678 3.960 0.000 0.000 0.178 162 G C 0.826 175.651 174.900 -0.126 0.000 1.262 162 G CA 1.378 46.417 45.100 -0.101 0.000 1.096 162 G HN 1.871 nan 8.290 nan 0.000 0.727 163 A N -0.996 121.761 122.820 -0.105 0.000 2.192 163 A HA 0.556 4.876 4.320 0.000 0.000 0.208 163 A C 1.037 178.541 177.584 -0.133 0.000 1.220 163 A CA 0.085 52.058 52.037 -0.107 0.000 0.900 163 A CB -0.229 18.746 19.000 -0.042 0.000 0.937 163 A HN 1.087 nan 8.150 nan 0.000 0.487 164 L N 1.331 122.491 121.223 -0.106 0.000 2.908 164 L HA -0.014 4.326 4.340 0.000 0.000 0.288 164 L C 1.341 178.156 176.870 -0.092 0.000 1.067 164 L CA 0.604 55.401 54.840 -0.071 0.000 1.021 164 L CB -0.315 41.714 42.059 -0.052 0.000 1.453 164 L HN 0.327 nan 8.230 nan 0.000 0.448 165 A N 5.921 128.667 122.820 -0.125 0.000 1.898 165 A HA 0.101 4.421 4.320 0.000 0.000 0.214 165 A C 1.074 178.701 177.584 0.073 0.000 1.183 165 A CA 0.309 52.274 52.037 -0.119 0.000 0.622 165 A CB -0.418 18.126 19.000 -0.760 0.000 0.824 165 A HN 0.676 nan 8.150 nan 0.000 0.444 166 L N 0.419 121.671 121.223 0.049 0.000 2.573 166 L HA -0.122 4.218 4.340 0.000 0.000 0.290 166 L C 1.571 178.515 176.870 0.123 0.000 1.247 166 L CA 0.265 55.162 54.840 0.094 0.000 0.876 166 L CB 0.104 42.142 42.059 -0.034 0.000 1.123 166 L HN 0.607 nan 8.230 nan 0.000 0.505 167 Q N 2.312 122.133 119.800 0.035 0.000 2.042 167 Q HA 0.044 4.384 4.340 0.000 0.000 0.194 167 Q C -0.234 175.774 176.000 0.014 0.000 0.978 167 Q CA 0.698 56.533 55.803 0.054 0.000 0.828 167 Q CB 0.489 29.256 28.738 0.048 0.000 0.901 167 Q HN 0.722 nan 8.270 nan 0.000 0.461 168 E N -0.268 119.853 120.200 -0.131 0.000 2.199 168 E HA 0.360 4.710 4.350 0.000 0.000 0.269 168 E C -1.522 174.852 176.600 -0.377 0.000 0.899 168 E CA -0.510 55.842 56.400 -0.081 0.000 0.772 168 E CB 1.596 31.295 29.700 -0.001 0.000 1.155 168 E HN 0.092 nan 8.360 nan 0.000 0.408 169 F N 2.382 122.345 119.950 0.021 0.000 2.366 169 F HA 0.383 4.910 4.527 -0.000 0.000 0.366 169 F C -0.067 175.742 175.800 0.016 0.000 1.096 169 F CA -0.539 57.460 58.000 -0.001 0.000 1.060 169 F CB 0.846 39.830 39.000 -0.026 0.000 1.282 169 F HN 0.217 nan 8.300 nan 0.000 0.450 170 M N 4.558 124.237 119.600 0.132 0.000 2.537 170 M HA 0.650 5.130 4.480 0.000 0.000 0.324 170 M C -0.672 175.648 176.300 0.034 0.000 1.187 170 M CA -1.005 54.358 55.300 0.104 0.000 0.993 170 M CB 2.193 34.900 32.600 0.179 0.000 1.666 170 M HN 0.432 nan 8.290 nan 0.000 0.461 171 I N -0.212 120.326 120.570 -0.053 0.000 2.530 171 I HA 0.918 5.088 4.170 0.000 0.000 0.297 171 I C -0.773 175.138 176.117 -0.343 0.000 1.011 171 I CA -0.742 60.475 61.300 -0.138 0.000 1.107 171 I CB 2.027 39.984 38.000 -0.072 0.000 1.285 171 I HN 0.655 nan 8.210 nan 0.000 0.436 172 A N 5.026 127.572 122.820 -0.456 0.000 2.466 172 A HA 0.748 5.068 4.320 0.000 0.000 0.291 172 A C -2.642 174.699 177.584 -0.405 0.000 1.234 172 A CA -1.443 50.155 52.037 -0.731 0.000 0.752 172 A CB 0.553 18.718 19.000 -1.391 0.000 1.153 172 A HN 0.587 nan 8.150 nan 0.000 0.458 173 P HA 0.022 nan 4.420 nan 0.000 0.238 173 P C 1.367 178.637 177.300 -0.051 0.000 1.729 173 P CA 0.651 63.650 63.100 -0.168 0.000 1.055 173 P CB -0.136 31.440 31.700 -0.206 0.000 1.980 174 T N -2.773 111.745 114.554 -0.060 0.000 2.833 174 T HA -0.133 4.217 4.350 0.000 0.000 0.269 174 T C 2.023 176.812 174.700 0.149 0.000 1.054 174 T CA 1.485 63.619 62.100 0.056 0.000 1.135 174 T CB -0.917 67.977 68.868 0.043 0.000 0.869 174 T HN 0.257 nan 8.240 nan 0.000 0.466 175 G N 1.190 110.044 108.800 0.089 0.000 2.650 175 G HA2 0.436 4.396 3.960 0.000 0.000 0.214 175 G HA3 0.436 4.396 3.960 0.000 0.000 0.214 175 G C 0.702 175.655 174.900 0.088 0.000 1.136 175 G CA 0.114 45.268 45.100 0.089 0.000 0.789 175 G HN 0.888 nan 8.290 nan 0.000 0.536 176 A N 0.043 122.903 122.820 0.067 0.000 2.475 176 A HA 0.481 4.801 4.320 0.000 0.000 0.239 176 A C 1.344 178.945 177.584 0.028 0.000 1.087 176 A CA 0.180 52.181 52.037 -0.060 0.000 0.779 176 A CB 0.573 19.393 19.000 -0.300 0.000 1.036 176 A HN 0.111 nan 8.150 nan 0.000 0.506 177 K N -0.433 119.912 120.400 -0.092 0.000 2.367 177 K HA 0.140 4.460 4.320 0.000 0.000 0.195 177 K C 0.551 177.091 176.600 -0.100 0.000 1.060 177 K CA 1.255 57.548 56.287 0.009 0.000 1.022 177 K CB 0.091 32.599 32.500 0.014 0.000 0.894 177 K HN 0.944 nan 8.250 nan 0.000 0.540 178 T N -3.473 110.837 114.554 -0.408 0.000 2.865 178 T HA 0.369 4.719 4.350 0.000 0.000 0.294 178 T C 0.606 174.727 174.700 -0.966 0.000 1.119 178 T CA -0.831 60.995 62.100 -0.457 0.000 1.007 178 T CB 0.932 69.697 68.868 -0.171 0.000 1.225 178 T HN -0.091 nan 8.240 nan 0.000 0.515 179 F N 1.695 121.237 119.950 -0.679 0.000 2.113 179 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 179 F C 2.649 178.265 175.800 -0.307 0.000 1.103 179 F CA 1.934 59.658 58.000 -0.459 0.000 1.248 179 F CB -0.889 38.080 39.000 -0.050 0.000 0.999 179 F HN 0.788 nan 8.300 nan 0.000 0.475 180 A N -0.153 122.637 122.820 -0.050 0.000 1.948 180 A HA -0.303 4.017 4.320 0.000 0.000 0.220 180 A C 2.262 179.723 177.584 -0.206 0.000 1.177 180 A CA 2.155 54.159 52.037 -0.055 0.000 0.636 180 A CB -1.037 17.967 19.000 0.006 0.000 0.815 180 A HN 0.638 nan 8.150 nan 0.000 0.449 181 E N -0.530 119.497 120.200 -0.288 0.000 2.112 181 E HA 0.020 4.370 4.350 0.000 0.000 0.190 181 E C 2.173 178.555 176.600 -0.363 0.000 0.979 181 E CA 0.733 56.966 56.400 -0.278 0.000 0.814 181 E CB -0.216 29.337 29.700 -0.244 0.000 0.762 181 E HN 0.519 nan 8.360 nan 0.000 0.460 182 A N 1.467 123.963 122.820 -0.540 0.000 1.877 182 A HA -0.175 4.145 4.320 0.000 0.000 0.216 182 A C 2.137 179.436 177.584 -0.475 0.000 1.186 182 A CA 1.264 52.989 52.037 -0.521 0.000 0.620 182 A CB -0.693 17.947 19.000 -0.600 0.000 0.822 182 A HN 0.379 nan 8.150 nan 0.000 0.443 183 L N 0.025 120.910 121.223 -0.562 0.000 2.046 183 L HA -0.124 4.216 4.340 0.000 0.000 0.208 183 L C 2.433 179.176 176.870 -0.212 0.000 1.077 183 L CA 2.375 56.994 54.840 -0.370 0.000 0.747 183 L CB -0.768 41.090 42.059 -0.336 0.000 0.896 183 L HN 0.515 nan 8.230 nan 0.000 0.432 184 R N -0.381 120.003 120.500 -0.193 0.000 2.062 184 R HA -0.146 4.194 4.340 0.000 0.000 0.231 184 R C 2.394 178.608 176.300 -0.143 0.000 1.136 184 R CA 2.015 58.047 56.100 -0.112 0.000 0.948 184 R CB -0.433 29.817 30.300 -0.083 0.000 0.845 184 R HN 0.431 nan 8.270 nan 0.000 0.430 185 I N 0.653 121.056 120.570 -0.278 0.000 2.151 185 I HA -0.246 3.924 4.170 0.000 0.000 0.243 185 I C 2.492 178.445 176.117 -0.273 0.000 1.080 185 I CA 1.603 62.597 61.300 -0.510 0.000 1.339 185 I CB -0.761 36.871 38.000 -0.613 0.000 1.039 185 I HN 0.479 nan 8.210 nan 0.000 0.409 186 G N 0.190 108.857 108.800 -0.221 0.000 2.491 186 G HA2 -0.384 3.576 3.960 0.000 0.000 0.218 186 G HA3 -0.384 3.576 3.960 0.000 0.000 0.218 186 G C 1.787 176.652 174.900 -0.058 0.000 1.180 186 G CA 1.352 46.362 45.100 -0.150 0.000 0.774 186 G HN 0.487 nan 8.290 nan 0.000 0.562 187 S N 0.391 116.075 115.700 -0.027 0.000 2.368 187 S HA -0.096 4.374 4.470 0.000 0.000 0.225 187 S C 2.141 176.863 174.600 0.203 0.000 1.030 187 S CA 1.896 60.134 58.200 0.063 0.000 0.999 187 S CB -0.371 62.881 63.200 0.086 0.000 0.844 187 S HN 0.576 nan 8.310 nan 0.000 0.459 188 E N 0.312 120.626 120.200 0.191 0.000 2.051 188 E HA -0.086 4.264 4.350 0.000 0.000 0.192 188 E C 2.234 178.948 176.600 0.190 0.000 0.991 188 E CA 1.506 58.045 56.400 0.233 0.000 0.799 188 E CB -0.324 29.517 29.700 0.235 0.000 0.748 188 E HN 0.434 nan 8.360 nan 0.000 0.449 189 V N 0.749 120.750 119.914 0.146 0.000 2.343 189 V HA -0.274 3.846 4.120 0.000 0.000 0.247 189 V C 2.080 178.217 176.094 0.070 0.000 1.051 189 V CA 1.904 64.269 62.300 0.109 0.000 1.036 189 V CB -0.591 31.280 31.823 0.079 0.000 0.654 189 V HN 0.328 nan 8.190 nan 0.000 0.451 190 Y N 1.186 121.431 120.300 -0.092 0.000 2.145 190 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 190 Y C 2.553 178.337 175.900 -0.193 0.000 1.145 190 Y CA 2.097 60.087 58.100 -0.183 0.000 1.148 190 Y CB -0.632 37.647 38.460 -0.301 0.000 0.981 190 Y HN 0.436 nan 8.280 nan 0.000 0.507 191 H N -0.522 118.497 119.070 -0.084 0.000 2.353 191 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 191 H C 2.209 177.443 175.328 -0.157 0.000 1.090 191 H CA 1.511 57.451 56.048 -0.181 0.000 1.327 191 H CB -0.239 29.502 29.762 -0.035 0.000 1.383 191 H HN 0.362 nan 8.280 nan 0.000 0.508 192 N N 0.587 119.304 118.700 0.027 0.000 2.007 192 N HA -0.183 4.557 4.740 0.000 0.000 0.197 192 N C 2.006 177.482 175.510 -0.058 0.000 1.050 192 N CA 1.319 54.368 53.050 -0.001 0.000 0.856 192 N CB -0.486 38.016 38.487 0.025 0.000 1.050 192 N HN 0.147 nan 8.380 nan 0.000 0.423 193 L N 2.095 123.266 121.223 -0.087 0.000 2.034 193 L HA -0.244 4.096 4.340 0.000 0.000 0.217 193 L C 2.305 179.090 176.870 -0.141 0.000 1.077 193 L CA 1.851 56.628 54.840 -0.104 0.000 0.769 193 L CB -0.615 41.386 42.059 -0.095 0.000 0.890 193 L HN 0.115 nan 8.230 nan 0.000 0.435 194 K N -1.209 119.038 120.400 -0.255 0.000 1.991 194 K HA -0.163 4.157 4.320 0.000 0.000 0.212 194 K C 2.058 178.602 176.600 -0.095 0.000 1.049 194 K CA 1.923 58.084 56.287 -0.210 0.000 0.932 194 K CB -0.253 32.070 32.500 -0.295 0.000 0.717 194 K HN 0.415 nan 8.250 nan 0.000 0.441 195 S N 1.314 116.971 115.700 -0.072 0.000 2.368 195 S HA -0.218 4.252 4.470 0.000 0.000 0.226 195 S C 1.915 176.496 174.600 -0.031 0.000 1.044 195 S CA 1.565 59.742 58.200 -0.039 0.000 1.062 195 S CB -0.562 62.621 63.200 -0.029 0.000 0.931 195 S HN 0.225 nan 8.310 nan 0.000 0.440 196 L N 1.019 122.224 121.223 -0.030 0.000 2.013 196 L HA -0.202 4.138 4.340 0.000 0.000 0.212 196 L C 2.805 179.676 176.870 0.002 0.000 1.073 196 L CA 1.637 56.466 54.840 -0.020 0.000 0.753 196 L CB -1.388 40.663 42.059 -0.012 0.000 0.890 196 L HN 0.383 nan 8.230 nan 0.000 0.432 197 T N -0.543 114.029 114.554 0.029 0.000 2.652 197 T HA -0.239 4.111 4.350 0.000 0.000 0.267 197 T C 1.887 176.656 174.700 0.115 0.000 1.039 197 T CA 1.525 63.695 62.100 0.118 0.000 1.153 197 T CB -0.147 68.752 68.868 0.052 0.000 0.863 197 T HN 0.280 nan 8.240 nan 0.000 0.428 198 K N 0.811 121.232 120.400 0.036 0.000 2.097 198 K HA -0.059 4.261 4.320 0.000 0.000 0.206 198 K C 2.425 179.021 176.600 -0.007 0.000 1.049 198 K CA 1.132 57.430 56.287 0.019 0.000 0.933 198 K CB -0.049 32.449 32.500 -0.005 0.000 0.717 198 K HN 0.285 nan 8.250 nan 0.000 0.442 199 K N 0.403 120.784 120.400 -0.032 0.000 2.025 199 K HA -0.082 4.238 4.320 0.000 0.000 0.207 199 K C 2.162 178.684 176.600 -0.130 0.000 1.049 199 K CA 1.252 57.499 56.287 -0.066 0.000 0.933 199 K CB 0.020 32.482 32.500 -0.064 0.000 0.714 199 K HN 0.113 nan 8.250 nan 0.000 0.438 200 R N -0.580 119.794 120.500 -0.211 0.000 2.093 200 R HA -0.049 4.291 4.340 0.000 0.000 0.224 200 R C 1.412 177.300 176.300 -0.688 0.000 1.101 200 R CA 1.151 56.948 56.100 -0.505 0.000 0.979 200 R CB -0.053 29.813 30.300 -0.724 0.000 0.877 200 R HN 0.257 nan 8.270 nan 0.000 0.441 201 Y N -0.254 120.026 120.300 -0.034 0.000 2.445 201 Y HA 0.365 4.915 4.550 -0.000 0.000 0.247 201 Y C 0.841 176.725 175.900 -0.026 0.000 1.129 201 Y CA 0.167 58.249 58.100 -0.031 0.000 1.251 201 Y CB 1.139 39.577 38.460 -0.038 0.000 1.176 201 Y HN 0.227 nan 8.280 nan 0.000 0.522 202 G N -0.018 108.826 108.800 0.073 0.000 2.674 202 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 202 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 202 G C 0.706 175.632 174.900 0.043 0.000 1.195 202 G CA -0.517 44.610 45.100 0.045 0.000 0.776 202 G HN 0.401 nan 8.290 nan 0.000 0.654 203 A N 0.845 123.678 122.820 0.021 0.000 1.997 203 A HA -0.019 4.301 4.320 0.000 0.000 0.221 203 A C 2.835 180.429 177.584 0.017 0.000 1.172 203 A CA 3.472 55.518 52.037 0.014 0.000 0.645 203 A CB -0.748 18.256 19.000 0.007 0.000 0.813 203 A HN 2.430 nan 8.150 nan 0.000 0.454 204 S N -0.145 115.568 115.700 0.022 0.000 2.402 204 S HA 0.114 4.584 4.470 0.000 0.000 0.229 204 S C 2.022 176.630 174.600 0.015 0.000 1.021 204 S CA 1.131 59.341 58.200 0.017 0.000 0.974 204 S CB -0.708 62.503 63.200 0.018 0.000 0.800 204 S HN 1.054 nan 8.310 nan 0.000 0.484 205 A N 1.501 124.339 122.820 0.031 0.000 2.131 205 A HA 0.190 4.510 4.320 0.000 0.000 0.220 205 A C 2.185 179.768 177.584 -0.002 0.000 1.158 205 A CA 1.387 53.435 52.037 0.018 0.000 0.665 205 A CB -1.447 17.613 19.000 0.101 0.000 0.795 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 G N -0.453 108.350 108.800 0.004 0.000 2.494 206 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 206 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 206 G C 0.645 175.542 174.900 -0.004 0.000 1.140 206 G CA 0.086 45.181 45.100 -0.008 0.000 0.801 206 G HN 0.666 nan 8.290 nan 0.000 0.536 207 N N -0.508 118.192 118.700 0.000 0.000 2.399 207 N HA 0.386 5.126 4.740 0.000 0.000 0.250 207 N C -0.043 175.464 175.510 -0.004 0.000 1.272 207 N CA -0.215 52.837 53.050 0.004 0.000 0.928 207 N CB 1.725 40.215 38.487 0.005 0.000 1.158 207 N HN 0.136 nan 8.380 nan 0.000 0.463 208 V N -1.600 118.311 119.914 -0.005 0.000 3.093 208 V HA 0.788 4.908 4.120 0.000 0.000 0.320 208 V C 0.829 176.846 176.094 -0.128 0.000 1.093 208 V CA -0.756 61.525 62.300 -0.031 0.000 1.016 208 V CB 0.989 32.828 31.823 0.027 0.000 1.096 208 V HN 0.656 nan 8.190 nan 0.000 0.452 209 G N 0.266 108.920 108.800 -0.243 0.000 2.570 209 G HA2 0.182 4.142 3.960 0.000 0.000 0.276 209 G HA3 0.182 4.142 3.960 0.000 0.000 0.276 209 G C 0.311 174.964 174.900 -0.411 0.000 1.346 209 G CA 0.286 44.972 45.100 -0.689 0.000 1.034 209 G HN 0.849 nan 8.290 nan 0.000 0.512 210 D N -0.487 119.633 120.400 -0.467 0.000 2.183 210 D HA -0.058 4.582 4.640 0.000 0.000 0.203 210 D C 2.096 178.398 176.300 0.003 0.000 0.969 210 D CA 0.949 54.952 54.000 0.004 0.000 0.842 210 D CB 0.289 41.257 40.800 0.280 0.000 0.957 210 D HN 0.584 nan 8.370 nan 0.000 0.484 211 E N -0.699 119.496 120.200 -0.008 0.000 2.452 211 E HA 0.197 4.547 4.350 0.000 0.000 0.197 211 E C 1.240 177.853 176.600 0.021 0.000 1.022 211 E CA 0.390 56.824 56.400 0.056 0.000 0.890 211 E CB 1.106 30.887 29.700 0.136 0.000 0.918 211 E HN 0.245 nan 8.360 nan 0.000 0.496 212 G N 1.403 110.184 108.800 -0.032 0.000 2.201 212 G HA2 -0.209 3.751 3.960 0.000 0.000 0.212 212 G HA3 -0.209 3.751 3.960 0.000 0.000 0.212 212 G C 0.571 175.481 174.900 0.017 0.000 0.994 212 G CA -0.317 44.767 45.100 -0.027 0.000 0.644 212 G HN 0.452 nan 8.290 nan 0.000 0.508 213 G N -0.067 108.746 108.800 0.021 0.000 2.569 213 G HA2 0.633 4.593 3.960 0.000 0.000 0.249 213 G HA3 0.633 4.593 3.960 0.000 0.000 0.249 213 G C 0.768 175.716 174.900 0.080 0.000 1.216 213 G CA 0.428 45.590 45.100 0.103 0.000 0.845 213 G HN 1.585 nan 8.290 nan 0.000 0.568 214 V N -1.089 118.888 119.914 0.105 0.000 3.051 214 V HA 0.650 4.770 4.120 0.000 0.000 0.306 214 V C 0.653 176.736 176.094 -0.018 0.000 1.083 214 V CA -0.169 62.144 62.300 0.020 0.000 1.104 214 V CB 1.316 33.129 31.823 -0.018 0.000 1.027 214 V HN 1.329 nan 8.190 nan 0.000 0.483 215 A N 4.200 126.995 122.820 -0.042 0.000 3.105 215 A HA 0.644 4.964 4.320 0.000 0.000 0.336 215 A C -1.935 175.598 177.584 -0.084 0.000 1.042 215 A CA -1.371 50.639 52.037 -0.045 0.000 0.851 215 A CB -0.224 18.761 19.000 -0.025 0.000 1.068 215 A HN 0.852 nan 8.150 nan 0.000 0.477 216 P HA 0.023 nan 4.420 nan 0.000 0.272 216 P C -0.537 176.588 177.300 -0.292 0.000 1.223 216 P CA -0.315 62.613 63.100 -0.288 0.000 0.784 216 P CB 0.782 32.172 31.700 -0.516 0.000 0.923 217 N N 2.685 121.212 118.700 -0.289 0.000 2.807 217 N HA 0.157 4.897 4.740 0.000 0.000 0.259 217 N C -0.364 174.988 175.510 -0.263 0.000 1.149 217 N CA -0.139 52.794 53.050 -0.195 0.000 1.042 217 N CB -0.600 37.830 38.487 -0.095 0.000 1.367 217 N HN 0.343 nan 8.380 nan 0.000 0.516 218 I N 1.641 122.043 120.570 -0.280 0.000 2.676 218 I HA 0.138 4.308 4.170 0.000 0.000 0.309 218 I C 1.346 177.380 176.117 -0.137 0.000 0.990 218 I CA -0.787 60.364 61.300 -0.248 0.000 1.168 218 I CB 1.735 39.548 38.000 -0.311 0.000 1.343 218 I HN 0.234 nan 8.210 nan 0.000 0.482 219 Q N 1.659 121.406 119.800 -0.089 0.000 2.042 219 Q HA 0.072 4.412 4.340 0.000 0.000 0.194 219 Q C 0.760 176.728 176.000 -0.054 0.000 0.978 219 Q CA 1.092 56.860 55.803 -0.057 0.000 0.828 219 Q CB -0.215 28.512 28.738 -0.020 0.000 0.901 219 Q HN 0.837 nan 8.270 nan 0.000 0.461 220 T N -2.828 111.700 114.554 -0.044 0.000 2.952 220 T HA 0.680 5.030 4.350 0.000 0.000 0.286 220 T C 0.924 175.596 174.700 -0.046 0.000 1.024 220 T CA -0.170 61.914 62.100 -0.027 0.000 1.029 220 T CB 1.747 70.614 68.868 -0.001 0.000 1.094 220 T HN 0.134 nan 8.240 nan 0.000 0.515 221 A N 0.442 123.265 122.820 0.005 0.000 1.968 221 A HA 0.080 4.400 4.320 0.000 0.000 0.217 221 A C 2.101 179.630 177.584 -0.091 0.000 1.169 221 A CA 1.207 53.264 52.037 0.032 0.000 0.638 221 A CB -0.984 18.133 19.000 0.195 0.000 0.812 221 A HN 0.915 nan 8.150 nan 0.000 0.446 222 E N -0.068 120.120 120.200 -0.021 0.000 2.058 222 E HA -0.220 4.130 4.350 0.000 0.000 0.194 222 E C 1.921 178.492 176.600 -0.048 0.000 0.997 222 E CA 1.578 57.990 56.400 0.020 0.000 0.801 222 E CB -0.223 29.555 29.700 0.129 0.000 0.746 222 E HN 0.800 nan 8.360 nan 0.000 0.450 223 E N -0.312 119.860 120.200 -0.047 0.000 2.265 223 E HA -0.180 4.170 4.350 0.000 0.000 0.196 223 E C 1.701 178.217 176.600 -0.141 0.000 0.996 223 E CA 0.999 57.371 56.400 -0.045 0.000 0.832 223 E CB -0.017 29.668 29.700 -0.026 0.000 0.756 223 E HN 0.275 nan 8.360 nan 0.000 0.491 224 A N 0.306 122.947 122.820 -0.299 0.000 1.911 224 A HA 0.037 4.357 4.320 0.000 0.000 0.212 224 A C 2.018 179.295 177.584 -0.512 0.000 1.189 224 A CA 0.431 52.152 52.037 -0.527 0.000 0.639 224 A CB -0.288 18.107 19.000 -1.009 0.000 0.839 224 A HN 0.267 nan 8.150 nan 0.000 0.449 225 L N -0.331 120.576 121.223 -0.527 0.000 2.291 225 L HA -0.086 4.254 4.340 0.000 0.000 0.214 225 L C 1.703 178.361 176.870 -0.354 0.000 1.120 225 L CA 0.759 55.250 54.840 -0.582 0.000 0.799 225 L CB -0.326 41.109 42.059 -1.041 0.000 0.925 225 L HN 0.249 nan 8.230 nan 0.000 0.446 226 D N 0.057 120.356 120.400 -0.168 0.000 2.123 226 D HA -0.142 4.498 4.640 0.000 0.000 0.200 226 D C 2.088 178.395 176.300 0.012 0.000 0.976 226 D CA 0.965 55.000 54.000 0.059 0.000 0.831 226 D CB 0.014 40.877 40.800 0.104 0.000 0.974 226 D HN 0.136 nan 8.370 nan 0.000 0.469 227 L N 0.847 122.047 121.223 -0.038 0.000 2.042 227 L HA -0.108 4.232 4.340 0.000 0.000 0.210 227 L C 2.069 178.920 176.870 -0.031 0.000 1.076 227 L CA 1.423 56.249 54.840 -0.023 0.000 0.749 227 L CB -0.405 41.637 42.059 -0.029 0.000 0.893 227 L HN -0.005 nan 8.230 nan 0.000 0.432 228 I N -1.047 119.484 120.570 -0.064 0.000 2.286 228 I HA -0.201 3.969 4.170 0.000 0.000 0.245 228 I C 2.377 178.500 176.117 0.010 0.000 1.104 228 I CA 1.250 62.529 61.300 -0.034 0.000 1.397 228 I CB -0.356 37.611 38.000 -0.055 0.000 1.072 228 I HN 0.306 nan 8.210 nan 0.000 0.417 229 V N -1.497 118.437 119.914 0.034 0.000 2.490 229 V HA -0.221 3.899 4.120 0.000 0.000 0.250 229 V C 1.850 177.977 176.094 0.054 0.000 1.061 229 V CA 1.836 64.184 62.300 0.079 0.000 1.064 229 V CB -0.867 31.054 31.823 0.163 0.000 0.670 229 V HN 0.284 nan 8.190 nan 0.000 0.461 230 D N 1.665 122.088 120.400 0.039 0.000 2.117 230 D HA -0.047 4.593 4.640 0.000 0.000 0.197 230 D C 2.288 178.598 176.300 0.017 0.000 0.987 230 D CA 1.975 55.990 54.000 0.024 0.000 0.829 230 D CB -0.398 40.412 40.800 0.016 0.000 0.961 230 D HN 0.592 nan 8.370 nan 0.000 0.460 231 A N 0.569 123.398 122.820 0.016 0.000 1.969 231 A HA -0.072 4.248 4.320 0.000 0.000 0.218 231 A C 2.327 179.934 177.584 0.038 0.000 1.169 231 A CA 0.581 52.629 52.037 0.018 0.000 0.635 231 A CB -0.516 18.491 19.000 0.010 0.000 0.810 231 A HN 0.164 nan 8.150 nan 0.000 0.445 232 I N -0.780 119.816 120.570 0.044 0.000 2.163 232 I HA -0.262 3.908 4.170 0.000 0.000 0.240 232 I C 2.521 178.666 176.117 0.046 0.000 1.081 232 I CA 1.708 63.047 61.300 0.065 0.000 1.353 232 I CB -0.437 37.600 38.000 0.061 0.000 1.054 232 I HN 0.261 nan 8.210 nan 0.000 0.407 233 K N 1.088 121.505 120.400 0.027 0.000 1.978 233 K HA -0.189 4.131 4.320 0.000 0.000 0.214 233 K C 2.250 178.838 176.600 -0.020 0.000 1.049 233 K CA 1.935 58.225 56.287 0.005 0.000 0.939 233 K CB -0.424 32.084 32.500 0.012 0.000 0.721 233 K HN 0.312 nan 8.250 nan 0.000 0.441 234 A N 0.875 123.689 122.820 -0.010 0.000 1.948 234 A HA -0.186 4.134 4.320 0.000 0.000 0.220 234 A C 2.241 179.804 177.584 -0.036 0.000 1.177 234 A CA 2.124 54.149 52.037 -0.020 0.000 0.636 234 A CB -0.845 18.150 19.000 -0.008 0.000 0.815 234 A HN 0.411 nan 8.150 nan 0.000 0.449 235 A N -2.132 120.674 122.820 -0.023 0.000 2.168 235 A HA 0.365 4.685 4.320 0.000 0.000 0.215 235 A C 2.000 179.423 177.584 -0.268 0.000 1.152 235 A CA 1.372 53.389 52.037 -0.033 0.000 0.716 235 A CB -0.919 18.163 19.000 0.136 0.000 0.794 235 A HN 1.970 nan 8.150 nan 0.000 0.465 236 G N -1.688 106.977 108.800 -0.225 0.000 2.159 236 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 236 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 236 G C 0.249 174.922 174.900 -0.378 0.000 0.977 236 G CA 0.434 45.350 45.100 -0.306 0.000 0.652 236 G HN 0.708 nan 8.290 nan 0.000 0.531 237 H N 0.605 119.674 119.070 -0.001 0.000 2.539 237 H HA 0.277 4.833 4.556 -0.000 0.000 0.293 237 H C 0.167 175.495 175.328 -0.000 0.000 1.156 237 H CA -0.327 55.718 56.048 -0.005 0.000 1.012 237 H CB 0.335 30.089 29.762 -0.013 0.000 1.600 237 H HN 0.359 nan 8.280 nan 0.000 0.538 238 D N 0.161 120.601 120.400 0.067 0.000 2.414 238 D HA 0.138 4.778 4.640 0.000 0.000 0.242 238 D C 1.518 177.851 176.300 0.055 0.000 1.129 238 D CA 1.578 55.610 54.000 0.053 0.000 0.885 238 D CB 0.911 41.728 40.800 0.029 0.000 1.198 238 D HN 0.622 nan 8.370 nan 0.000 0.437 239 G N 3.982 112.813 108.800 0.052 0.000 2.320 239 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 239 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 239 G C 1.237 176.166 174.900 0.050 0.000 1.033 239 G CA 0.609 45.738 45.100 0.048 0.000 0.620 239 G HN 0.565 nan 8.290 nan 0.000 0.517 240 K N -0.296 120.139 120.400 0.057 0.000 2.334 240 K HA 0.366 4.686 4.320 0.000 0.000 0.195 240 K C 0.546 177.148 176.600 0.003 0.000 1.045 240 K CA 0.629 56.939 56.287 0.039 0.000 1.004 240 K CB 0.867 33.393 32.500 0.043 0.000 0.837 240 K HN 0.291 nan 8.250 nan 0.000 0.510 241 V N 3.392 123.308 119.914 0.003 0.000 2.370 241 V HA 0.181 4.301 4.120 0.000 0.000 0.279 241 V C -0.124 175.955 176.094 -0.025 0.000 1.029 241 V CA -0.704 61.574 62.300 -0.036 0.000 0.870 241 V CB 1.342 33.153 31.823 -0.021 0.000 0.984 241 V HN 0.040 nan 8.190 nan 0.000 0.451 242 K N 4.650 125.005 120.400 -0.076 0.000 2.185 242 K HA 0.698 5.018 4.320 0.000 0.000 0.240 242 K C -0.683 175.868 176.600 -0.081 0.000 0.983 242 K CA -0.667 55.587 56.287 -0.054 0.000 0.873 242 K CB 2.623 35.094 32.500 -0.048 0.000 1.118 242 K HN 0.456 nan 8.250 nan 0.000 0.441 243 I N 0.041 120.609 120.570 -0.004 0.000 2.562 243 I HA 0.469 4.639 4.170 0.000 0.000 0.301 243 I C 0.450 176.607 176.117 0.065 0.000 1.003 243 I CA -0.894 60.421 61.300 0.026 0.000 1.127 243 I CB 2.173 40.217 38.000 0.073 0.000 1.304 243 I HN 0.576 nan 8.210 nan 0.000 0.446 244 G N 5.243 114.102 108.800 0.098 0.000 2.524 244 G HA2 0.798 4.758 3.960 0.000 0.000 0.310 244 G HA3 0.798 4.758 3.960 0.000 0.000 0.310 244 G C -1.296 173.605 174.900 0.002 0.000 1.279 244 G CA -0.530 44.656 45.100 0.143 0.000 0.974 244 G HN 0.420 nan 8.290 nan 0.000 0.484 245 L N 0.724 121.880 121.223 -0.110 0.000 2.388 245 L HA 0.552 4.892 4.340 0.000 0.000 0.264 245 L C -1.362 175.342 176.870 -0.278 0.000 0.998 245 L CA -1.014 53.646 54.840 -0.299 0.000 0.817 245 L CB 2.806 44.643 42.059 -0.371 0.000 1.338 245 L HN 0.415 nan 8.230 nan 0.000 0.414 246 D N 0.311 120.516 120.400 -0.325 0.000 2.420 246 D HA 0.277 4.917 4.640 0.000 0.000 0.255 246 D C 0.300 176.455 176.300 -0.241 0.000 1.185 246 D CA -0.426 53.441 54.000 -0.221 0.000 0.904 246 D CB 1.482 42.210 40.800 -0.121 0.000 1.102 246 D HN 0.502 nan 8.370 nan 0.000 0.534 247 C N 2.727 121.874 119.300 -0.255 0.000 2.446 247 C HA 0.258 4.718 4.460 0.000 0.000 0.279 247 C C 1.659 176.625 174.990 -0.040 0.000 1.366 247 C CA 0.522 59.451 59.018 -0.148 0.000 1.763 247 C CB -1.294 26.306 27.740 -0.235 0.000 1.929 247 C HN 0.884 nan 8.230 nan 0.000 0.509 248 A N 1.372 124.126 122.820 -0.111 0.000 2.511 248 A HA -0.227 4.093 4.320 0.000 0.000 0.297 248 A C 1.643 179.109 177.584 -0.196 0.000 1.476 248 A CA 0.943 52.926 52.037 -0.090 0.000 0.757 248 A CB -1.717 17.269 19.000 -0.024 0.000 1.072 248 A HN 1.075 nan 8.150 nan 0.000 0.413 249 S N -0.784 114.701 115.700 -0.359 0.000 2.469 249 S HA -0.095 4.375 4.470 0.000 0.000 0.238 249 S C 1.718 175.958 174.600 -0.601 0.000 0.998 249 S CA 1.466 59.204 58.200 -0.771 0.000 0.957 249 S CB -0.396 62.423 63.200 -0.636 0.000 0.764 249 S HN 1.012 nan 8.310 nan 0.000 0.514 250 S N 1.830 117.348 115.700 -0.304 0.000 2.419 250 S HA -0.079 4.391 4.470 0.000 0.000 0.235 250 S C 1.825 176.291 174.600 -0.222 0.000 1.019 250 S CA 1.172 59.267 58.200 -0.175 0.000 0.982 250 S CB -0.380 62.764 63.200 -0.093 0.000 0.789 250 S HN 0.559 nan 8.310 nan 0.000 0.490 251 E N 1.022 121.029 120.200 -0.322 0.000 2.160 251 E HA -0.126 4.224 4.350 0.000 0.000 0.195 251 E C 1.014 177.318 176.600 -0.493 0.000 0.991 251 E CA 0.930 57.151 56.400 -0.298 0.000 0.810 251 E CB -0.222 29.426 29.700 -0.086 0.000 0.742 251 E HN 0.846 nan 8.360 nan 0.000 0.466 252 F N -2.276 117.427 119.950 -0.412 0.000 2.814 252 F HA 0.355 4.882 4.527 -0.000 0.000 0.326 252 F C -0.139 175.466 175.800 -0.325 0.000 1.159 252 F CA -1.403 56.221 58.000 -0.628 0.000 1.234 252 F CB -0.431 38.072 39.000 -0.828 0.000 1.016 252 F HN -0.292 nan 8.300 nan 0.000 0.510 253 F N 3.756 123.393 119.950 -0.522 0.000 2.421 253 F HA 0.649 5.176 4.527 -0.000 0.000 0.358 253 F C -0.517 175.038 175.800 -0.409 0.000 1.115 253 F CA -0.966 56.683 58.000 -0.584 0.000 1.160 253 F CB 0.417 39.076 39.000 -0.569 0.000 1.123 253 F HN 0.066 nan 8.300 nan 0.000 0.508 254 K N 4.571 124.509 120.400 -0.770 0.000 2.550 254 K HA 0.334 4.654 4.320 0.000 0.000 0.252 254 K C -1.029 175.316 176.600 -0.425 0.000 0.943 254 K CA -0.865 55.088 56.287 -0.558 0.000 0.806 254 K CB 1.700 34.006 32.500 -0.324 0.000 1.289 254 K HN 0.437 nan 8.250 nan 0.000 0.435 255 D N 1.649 121.829 120.400 -0.367 0.000 2.800 255 D HA -0.153 4.487 4.640 0.000 0.000 0.232 255 D C 0.712 176.856 176.300 -0.260 0.000 1.137 255 D CA 2.051 55.927 54.000 -0.206 0.000 0.718 255 D CB -0.955 39.829 40.800 -0.027 0.000 1.084 255 D HN 1.029 nan 8.370 nan 0.000 0.432 256 G N -0.912 107.547 108.800 -0.569 0.000 2.153 256 G HA2 -0.375 3.585 3.960 0.000 0.000 0.252 256 G HA3 -0.375 3.585 3.960 0.000 0.000 0.252 256 G C 0.315 175.159 174.900 -0.093 0.000 0.994 256 G CA 0.867 45.799 45.100 -0.280 0.000 0.698 256 G HN 0.522 nan 8.290 nan 0.000 0.521 257 K N -1.391 118.818 120.400 -0.317 0.000 2.395 257 K HA 0.663 4.983 4.320 0.000 0.000 0.245 257 K C -1.264 175.196 176.600 -0.234 0.000 1.017 257 K CA -0.987 55.273 56.287 -0.044 0.000 0.852 257 K CB 1.597 34.210 32.500 0.189 0.000 1.311 257 K HN 0.063 nan 8.250 nan 0.000 0.452 258 Y N 0.331 120.725 120.300 0.156 0.000 2.328 258 Y HA 0.162 4.712 4.550 -0.000 0.000 0.336 258 Y C -0.558 175.285 175.900 -0.095 0.000 0.960 258 Y CA -0.793 57.384 58.100 0.128 0.000 1.134 258 Y CB 1.560 40.155 38.460 0.226 0.000 1.166 258 Y HN 0.474 nan 8.280 nan 0.000 0.464 259 D N 3.893 124.182 120.400 -0.185 0.000 2.456 259 D HA 0.250 4.890 4.640 0.000 0.000 0.219 259 D C 0.340 176.463 176.300 -0.295 0.000 1.126 259 D CA 0.098 53.733 54.000 -0.609 0.000 0.890 259 D CB 0.734 40.785 40.800 -1.247 0.000 1.025 259 D HN 0.627 nan 8.370 nan 0.000 0.511 260 L N 1.966 123.041 121.223 -0.246 0.000 2.610 260 L HA 0.085 4.425 4.340 0.000 0.000 0.232 260 L C 0.550 177.328 176.870 -0.153 0.000 1.149 260 L CA 0.509 55.153 54.840 -0.326 0.000 0.872 260 L CB 0.132 42.091 42.059 -0.168 0.000 0.992 260 L HN 0.292 nan 8.230 nan 0.000 0.447 261 D N 0.233 120.613 120.400 -0.033 0.000 2.443 261 D HA 0.151 4.791 4.640 0.000 0.000 0.281 261 D C -0.465 175.922 176.300 0.144 0.000 1.210 261 D CA -0.557 53.473 54.000 0.049 0.000 0.875 261 D CB 0.260 41.122 40.800 0.102 0.000 1.125 261 D HN -0.012 nan 8.370 nan 0.000 0.503 262 F N 0.199 120.090 119.950 -0.098 0.000 2.450 262 F HA 0.710 5.237 4.527 0.000 0.000 0.328 262 F C 0.616 176.412 175.800 -0.005 0.000 1.068 262 F CA -1.134 56.843 58.000 -0.038 0.000 1.007 262 F CB 1.177 40.147 39.000 -0.050 0.000 1.251 262 F HN 0.126 nan 8.300 nan 0.000 0.492 263 K N -0.057 120.367 120.400 0.040 0.000 3.115 263 K HA -0.167 4.153 4.320 0.000 0.000 0.241 263 K C 0.370 176.976 176.600 0.010 0.000 1.362 263 K CA 0.504 56.753 56.287 -0.064 0.000 0.754 263 K CB -1.739 30.616 32.500 -0.242 0.000 2.065 263 K HN 0.675 nan 8.250 nan 0.000 0.543 264 N N 2.020 120.767 118.700 0.079 0.000 2.182 264 N HA 0.020 4.760 4.740 0.000 0.000 0.186 264 N C -1.580 173.972 175.510 0.070 0.000 1.036 264 N CA 0.825 53.924 53.050 0.082 0.000 0.850 264 N CB -0.767 37.797 38.487 0.128 0.000 1.010 264 N HN 0.185 nan 8.380 nan 0.000 0.432 265 P HA -0.041 nan 4.420 nan 0.000 0.156 265 P C -1.107 176.256 177.300 0.105 0.000 1.187 265 P CA 0.578 63.752 63.100 0.123 0.000 1.008 265 P CB -1.499 30.272 31.700 0.118 0.000 1.610 266 N N 0.272 119.034 118.700 0.103 0.000 2.914 266 N HA 0.107 4.847 4.740 0.000 0.000 0.304 266 N C -0.462 175.109 175.510 0.101 0.000 1.727 266 N CA -0.343 52.748 53.050 0.069 0.000 0.986 266 N CB 0.231 38.743 38.487 0.042 0.000 1.297 266 N HN 0.019 nan 8.380 nan 0.000 0.490 267 S N 1.183 116.976 115.700 0.156 0.000 3.230 267 S HA -0.120 4.350 4.470 0.000 0.000 0.255 267 S C 0.143 174.751 174.600 0.015 0.000 0.918 267 S CA 0.351 58.741 58.200 0.317 0.000 1.651 267 S CB -0.664 62.792 63.200 0.427 0.000 1.500 267 S HN 0.414 nan 8.310 nan 0.000 0.608 268 D N 3.268 123.722 120.400 0.090 0.000 2.433 268 D HA -0.064 4.576 4.640 0.000 0.000 0.274 268 D C 0.330 176.362 176.300 -0.447 0.000 1.344 268 D CA 0.642 54.608 54.000 -0.058 0.000 0.989 268 D CB 0.257 41.133 40.800 0.127 0.000 1.116 268 D HN 0.294 nan 8.370 nan 0.000 0.533 269 K N 2.500 122.475 120.400 -0.708 0.000 2.579 269 K HA 0.292 4.612 4.320 0.000 0.000 0.250 269 K C -0.756 175.560 176.600 -0.475 0.000 0.952 269 K CA -0.665 54.974 56.287 -1.080 0.000 0.857 269 K CB 1.225 32.824 32.500 -1.501 0.000 1.123 269 K HN 0.251 nan 8.250 nan 0.000 0.433 270 S N 3.073 118.606 115.700 -0.280 0.000 3.227 270 S HA 0.043 4.513 4.470 0.000 0.000 0.128 270 S C 0.468 175.078 174.600 0.016 0.000 0.784 270 S CA -0.207 57.938 58.200 -0.092 0.000 1.586 270 S CB -0.093 63.058 63.200 -0.081 0.000 1.028 270 S HN 0.705 nan 8.310 nan 0.000 0.649 271 K N 0.187 120.618 120.400 0.051 0.000 2.284 271 K HA 0.109 4.429 4.320 0.000 0.000 0.198 271 K C -0.283 176.521 176.600 0.341 0.000 1.048 271 K CA 0.125 56.518 56.287 0.178 0.000 0.987 271 K CB 0.131 32.755 32.500 0.206 0.000 0.800 271 K HN 0.199 nan 8.250 nan 0.000 0.486 272 W N 2.603 123.935 121.300 0.053 0.000 2.314 272 W HA 0.043 4.703 4.660 -0.000 0.000 0.339 272 W C 0.340 176.915 176.519 0.094 0.000 1.293 272 W CA -0.384 57.009 57.345 0.079 0.000 1.288 272 W CB -0.360 29.135 29.460 0.059 0.000 1.186 272 W HN -0.043 nan 8.180 nan 0.000 0.566 273 L N 3.035 124.456 121.223 0.330 0.000 2.334 273 L HA 0.568 4.908 4.340 0.000 0.000 0.272 273 L C 0.936 178.006 176.870 0.333 0.000 1.020 273 L CA -1.012 53.983 54.840 0.258 0.000 0.812 273 L CB 1.194 43.358 42.059 0.174 0.000 1.264 273 L HN 0.388 nan 8.230 nan 0.000 0.439 274 T N -2.080 112.630 114.554 0.259 0.000 2.927 274 T HA 0.336 4.686 4.350 0.000 0.000 0.281 274 T C 1.266 176.135 174.700 0.282 0.000 0.998 274 T CA -0.146 62.119 62.100 0.275 0.000 1.019 274 T CB 1.586 70.552 68.868 0.163 0.000 1.061 274 T HN 0.695 nan 8.240 nan 0.000 0.518 275 G N 1.514 110.491 108.800 0.296 0.000 2.599 275 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 275 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 275 G C -0.891 174.057 174.900 0.080 0.000 1.193 275 G CA 1.108 46.313 45.100 0.174 0.000 0.778 275 G HN 0.675 nan 8.290 nan 0.000 0.589 276 P HA -0.077 nan 4.420 nan 0.000 0.216 276 P C 1.914 179.272 177.300 0.097 0.000 1.150 276 P CA 1.436 64.568 63.100 0.053 0.000 0.837 276 P CB -0.082 31.595 31.700 -0.039 0.000 0.786 277 Q N -1.272 118.571 119.800 0.072 0.000 2.119 277 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 277 Q C 2.057 178.040 176.000 -0.028 0.000 0.972 277 Q CA 0.868 56.701 55.803 0.050 0.000 0.847 277 Q CB -0.714 28.065 28.738 0.069 0.000 0.903 277 Q HN 0.159 nan 8.270 nan 0.000 0.433 278 L N 0.659 121.825 121.223 -0.094 0.000 2.056 278 L HA -0.065 4.275 4.340 0.000 0.000 0.207 278 L C 2.163 178.672 176.870 -0.601 0.000 1.078 278 L CA 1.895 56.489 54.840 -0.410 0.000 0.749 278 L CB -0.840 40.925 42.059 -0.489 0.000 0.901 278 L HN 0.117 nan 8.230 nan 0.000 0.433 279 A N -0.697 122.015 122.820 -0.179 0.000 1.917 279 A HA -0.268 4.052 4.320 0.000 0.000 0.219 279 A C 1.997 179.673 177.584 0.154 0.000 1.182 279 A CA 2.146 54.206 52.037 0.037 0.000 0.633 279 A CB -0.875 18.359 19.000 0.390 0.000 0.819 279 A HN 0.532 nan 8.150 nan 0.000 0.448 280 D N -0.785 119.690 120.400 0.125 0.000 2.144 280 D HA -0.089 4.551 4.640 0.000 0.000 0.200 280 D C 1.818 178.180 176.300 0.104 0.000 0.978 280 D CA 1.053 55.154 54.000 0.168 0.000 0.833 280 D CB -0.325 40.545 40.800 0.118 0.000 0.961 280 D HN 0.353 nan 8.370 nan 0.000 0.470 281 L N 0.120 121.318 121.223 -0.041 0.000 2.056 281 L HA -0.161 4.179 4.340 0.000 0.000 0.207 281 L C 1.859 178.749 176.870 0.034 0.000 1.078 281 L CA 1.654 56.462 54.840 -0.054 0.000 0.749 281 L CB -1.018 40.940 42.059 -0.167 0.000 0.901 281 L HN -0.015 nan 8.230 nan 0.000 0.433 282 Y N -0.218 120.044 120.300 -0.063 0.000 2.114 282 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 282 Y C 2.981 178.908 175.900 0.046 0.000 1.143 282 Y CA 1.544 59.581 58.100 -0.105 0.000 1.135 282 Y CB -1.318 36.915 38.460 -0.377 0.000 0.980 282 Y HN 0.350 nan 8.280 nan 0.000 0.499 283 H N -1.037 118.232 119.070 0.331 0.000 2.353 283 H HA -0.165 4.391 4.556 0.000 0.000 0.298 283 H C 2.528 177.957 175.328 0.169 0.000 1.103 283 H CA 1.600 57.800 56.048 0.254 0.000 1.293 283 H CB -0.453 29.437 29.762 0.213 0.000 1.372 283 H HN 0.253 nan 8.280 nan 0.000 0.501 284 S N 0.196 116.047 115.700 0.252 0.000 2.365 284 S HA -0.139 4.331 4.470 0.000 0.000 0.221 284 S C 2.455 177.161 174.600 0.176 0.000 1.037 284 S CA 1.244 59.547 58.200 0.171 0.000 1.060 284 S CB -0.375 62.909 63.200 0.140 0.000 0.974 284 S HN 0.252 nan 8.310 nan 0.000 0.427 285 L N 0.564 121.923 121.223 0.226 0.000 2.042 285 L HA -0.169 4.171 4.340 0.000 0.000 0.210 285 L C 2.671 179.708 176.870 0.278 0.000 1.076 285 L CA 1.382 56.408 54.840 0.310 0.000 0.749 285 L CB -0.525 41.715 42.059 0.301 0.000 0.893 285 L HN 0.392 nan 8.230 nan 0.000 0.432 286 M N -0.436 119.294 119.600 0.216 0.000 2.106 286 M HA -0.259 4.221 4.480 0.000 0.000 0.259 286 M C 2.258 178.639 176.300 0.134 0.000 1.068 286 M CA 1.875 57.280 55.300 0.174 0.000 1.100 286 M CB -0.228 32.476 32.600 0.174 0.000 1.351 286 M HN 0.167 nan 8.290 nan 0.000 0.404 287 K N -1.005 119.464 120.400 0.114 0.000 2.186 287 K HA -0.075 4.245 4.320 0.000 0.000 0.202 287 K C 2.009 178.597 176.600 -0.021 0.000 1.052 287 K CA 0.743 57.061 56.287 0.052 0.000 0.965 287 K CB -0.177 32.352 32.500 0.049 0.000 0.746 287 K HN 0.337 nan 8.250 nan 0.000 0.457 288 R N 0.059 120.514 120.500 -0.075 0.000 2.119 288 R HA -0.015 4.325 4.340 0.000 0.000 0.222 288 R C -0.080 175.874 176.300 -0.576 0.000 1.088 288 R CA 0.875 56.770 56.100 -0.342 0.000 0.984 288 R CB 0.314 30.388 30.300 -0.376 0.000 0.884 288 R HN 0.009 nan 8.270 nan 0.000 0.447 289 Y N -0.617 119.718 120.300 0.058 0.000 2.570 289 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 289 Y C -1.989 173.943 175.900 0.054 0.000 1.014 289 Y CA -3.220 54.913 58.100 0.055 0.000 1.063 289 Y CB 1.536 40.035 38.460 0.065 0.000 1.272 289 Y HN -0.024 nan 8.280 nan 0.000 0.477 290 P HA 0.107 nan 4.420 nan 0.000 0.238 290 P C -0.448 176.928 177.300 0.127 0.000 1.714 290 P CA 0.552 63.732 63.100 0.134 0.000 0.908 290 P CB -0.679 31.082 31.700 0.102 0.000 1.893 291 I N 1.099 121.755 120.570 0.144 0.000 2.471 291 I HA -0.006 4.164 4.170 0.000 0.000 0.286 291 I C 1.675 177.850 176.117 0.098 0.000 1.079 291 I CA -0.177 61.190 61.300 0.111 0.000 1.398 291 I CB 1.395 39.460 38.000 0.109 0.000 1.403 291 I HN -0.039 nan 8.210 nan 0.000 0.530 292 V N 1.485 121.467 119.914 0.113 0.000 3.477 292 V HA 0.336 4.456 4.120 0.000 0.000 0.297 292 V C 0.338 176.541 176.094 0.181 0.000 1.433 292 V CA -0.061 62.337 62.300 0.163 0.000 1.052 292 V CB 0.321 32.298 31.823 0.257 0.000 0.895 292 V HN 0.650 nan 8.190 nan 0.000 0.438 293 S N -0.080 115.692 115.700 0.121 0.000 2.537 293 S HA 0.798 5.268 4.470 0.000 0.000 0.270 293 S C -1.466 173.114 174.600 -0.034 0.000 1.142 293 S CA -0.514 57.723 58.200 0.063 0.000 0.870 293 S CB 1.967 65.208 63.200 0.069 0.000 1.112 293 S HN 0.320 nan 8.310 nan 0.000 0.466 294 I N 3.066 123.580 120.570 -0.093 0.000 2.512 294 I HA 0.384 4.554 4.170 0.000 0.000 0.287 294 I C -0.480 175.518 176.117 -0.197 0.000 1.069 294 I CA -0.454 60.727 61.300 -0.199 0.000 1.056 294 I CB 1.980 39.816 38.000 -0.274 0.000 1.229 294 I HN 0.680 nan 8.210 nan 0.000 0.429 295 E N 6.061 126.130 120.200 -0.218 0.000 2.191 295 E HA 0.186 4.536 4.350 0.000 0.000 0.278 295 E C -0.821 175.650 176.600 -0.215 0.000 0.972 295 E CA -0.404 55.906 56.400 -0.150 0.000 0.804 295 E CB 1.037 30.674 29.700 -0.105 0.000 1.110 295 E HN 0.497 nan 8.360 nan 0.000 0.394 296 D N 4.380 124.713 120.400 -0.111 0.000 2.802 296 D HA -0.139 4.501 4.640 0.000 0.000 0.229 296 D C -1.858 174.100 176.300 -0.569 0.000 1.203 296 D CA 0.423 54.317 54.000 -0.176 0.000 0.712 296 D CB -0.342 40.424 40.800 -0.056 0.000 0.973 296 D HN 0.452 nan 8.370 nan 0.000 0.407 297 P HA -0.082 nan 4.420 nan 0.000 0.221 297 P C 0.334 176.611 177.300 -1.706 0.000 1.150 297 P CA 0.970 63.267 63.100 -1.338 0.000 0.800 297 P CB 0.275 31.069 31.700 -1.509 0.000 0.787 298 F N -0.559 118.818 119.950 -0.955 0.000 2.593 298 F HA 0.626 5.153 4.527 0.000 0.000 0.320 298 F C 0.733 176.366 175.800 -0.279 0.000 1.060 298 F CA -1.670 55.896 58.000 -0.724 0.000 0.940 298 F CB 0.494 39.046 39.000 -0.747 0.000 1.268 298 F HN -0.206 nan 8.300 nan 0.000 0.475 299 A N 0.637 123.448 122.820 -0.015 0.000 2.448 299 A HA 0.164 4.484 4.320 0.000 0.000 0.239 299 A C 1.348 178.916 177.584 -0.027 0.000 1.080 299 A CA -0.022 51.900 52.037 -0.192 0.000 0.779 299 A CB -0.060 18.372 19.000 -0.948 0.000 1.026 299 A HN 0.958 nan 8.150 nan 0.000 0.499 300 E N 0.025 120.181 120.200 -0.073 0.000 2.455 300 E HA -0.171 4.179 4.350 0.000 0.000 0.202 300 E C -0.456 175.944 176.600 -0.333 0.000 1.045 300 E CA 1.539 57.848 56.400 -0.150 0.000 0.872 300 E CB -0.034 29.632 29.700 -0.055 0.000 0.792 300 E HN 0.674 nan 8.360 nan 0.000 0.542 301 D N 0.531 120.768 120.400 -0.270 0.000 2.556 301 D HA 0.002 4.642 4.640 0.000 0.000 0.237 301 D C -0.436 175.744 176.300 -0.199 0.000 1.296 301 D CA -0.112 53.719 54.000 -0.281 0.000 0.807 301 D CB 0.348 41.191 40.800 0.072 0.000 1.084 301 D HN 0.013 nan 8.370 nan 0.000 0.510 302 D N 0.116 120.386 120.400 -0.217 0.000 2.845 302 D HA 0.024 4.664 4.640 0.000 0.000 0.235 302 D C 1.041 177.425 176.300 0.139 0.000 1.158 302 D CA -0.369 53.620 54.000 -0.018 0.000 0.990 302 D CB -0.399 40.322 40.800 -0.132 0.000 1.094 302 D HN 0.143 nan 8.370 nan 0.000 0.486 303 W N 0.789 122.162 121.300 0.121 0.000 2.318 303 W HA -0.171 4.489 4.660 0.000 0.000 0.313 303 W C 2.152 178.753 176.519 0.136 0.000 1.221 303 W CA 0.672 58.066 57.345 0.081 0.000 1.266 303 W CB -0.012 29.450 29.460 0.004 0.000 1.150 303 W HN 0.275 nan 8.180 nan 0.000 0.496 304 E N -0.202 120.193 120.200 0.324 0.000 2.110 304 E HA -0.187 4.163 4.350 0.000 0.000 0.193 304 E C 2.296 178.972 176.600 0.126 0.000 0.988 304 E CA 1.288 57.814 56.400 0.209 0.000 0.804 304 E CB -0.550 29.235 29.700 0.142 0.000 0.745 304 E HN 0.302 nan 8.360 nan 0.000 0.458 305 A N 0.512 123.334 122.820 0.003 0.000 2.015 305 A HA -0.141 4.179 4.320 0.000 0.000 0.219 305 A C 1.655 178.852 177.584 -0.644 0.000 1.163 305 A CA 0.756 52.532 52.037 -0.435 0.000 0.646 305 A CB -0.725 17.888 19.000 -0.646 0.000 0.806 305 A HN 0.259 nan 8.150 nan 0.000 0.448 306 W N 0.073 121.209 121.300 -0.273 0.000 2.380 306 W HA -0.078 4.582 4.660 -0.000 0.000 0.317 306 W C 2.892 179.511 176.519 0.166 0.000 1.196 306 W CA 1.595 58.973 57.345 0.055 0.000 1.307 306 W CB -0.902 28.639 29.460 0.135 0.000 1.157 306 W HN 0.213 nan 8.180 nan 0.000 0.483 307 S N -1.198 114.757 115.700 0.426 0.000 2.380 307 S HA -0.321 4.149 4.470 0.000 0.000 0.229 307 S C 1.784 176.573 174.600 0.316 0.000 1.043 307 S CA 1.828 60.229 58.200 0.336 0.000 1.038 307 S CB -0.802 62.558 63.200 0.266 0.000 0.872 307 S HN 0.374 nan 8.310 nan 0.000 0.456 308 H N -0.796 118.377 119.070 0.172 0.000 2.389 308 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 308 H C 2.087 177.527 175.328 0.187 0.000 1.081 308 H CA 1.533 57.660 56.048 0.131 0.000 1.345 308 H CB -0.286 29.505 29.762 0.048 0.000 1.393 308 H HN 0.491 nan 8.280 nan 0.000 0.520 309 F N 0.581 120.494 119.950 -0.061 0.000 2.234 309 F HA -0.054 4.473 4.527 0.000 0.000 0.296 309 F C 2.196 178.046 175.800 0.083 0.000 1.089 309 F CA 0.645 58.649 58.000 0.007 0.000 1.343 309 F CB -0.949 38.169 39.000 0.197 0.000 1.040 309 F HN 0.076 nan 8.300 nan 0.000 0.498 310 F N 1.426 121.345 119.950 -0.051 0.000 2.250 310 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 310 F C 2.251 177.969 175.800 -0.137 0.000 1.077 310 F CA 1.726 59.663 58.000 -0.105 0.000 1.348 310 F CB -0.485 38.559 39.000 0.073 0.000 1.040 310 F HN -0.094 nan 8.300 nan 0.000 0.509 311 K N -0.705 119.659 120.400 -0.061 0.000 2.147 311 K HA -0.136 4.184 4.320 0.000 0.000 0.205 311 K C 1.468 177.919 176.600 -0.249 0.000 1.049 311 K CA 1.725 57.934 56.287 -0.129 0.000 0.936 311 K CB -0.179 32.288 32.500 -0.056 0.000 0.722 311 K HN 0.424 nan 8.250 nan 0.000 0.446 312 T N -4.066 110.325 114.554 -0.271 0.000 3.231 312 T HA 0.403 4.753 4.350 0.000 0.000 0.292 312 T C 1.175 175.787 174.700 -0.147 0.000 1.001 312 T CA 0.054 62.039 62.100 -0.193 0.000 0.920 312 T CB 0.868 69.665 68.868 -0.118 0.000 1.140 312 T HN 0.065 nan 8.240 nan 0.000 0.525 313 A N 2.015 124.547 122.820 -0.480 0.000 1.832 313 A HA 0.496 4.816 4.320 0.000 0.000 0.214 313 A C 2.321 179.720 177.584 -0.308 0.000 1.200 313 A CA 1.425 53.074 52.037 -0.646 0.000 0.610 313 A CB -1.432 16.985 19.000 -0.970 0.000 0.842 313 A HN 1.619 nan 8.150 nan 0.000 0.444 314 G N -1.277 107.312 108.800 -0.353 0.000 2.162 314 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 314 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 314 G C 0.249 175.038 174.900 -0.186 0.000 0.976 314 G CA 0.751 45.714 45.100 -0.228 0.000 0.655 314 G HN 1.604 nan 8.290 nan 0.000 0.533 315 I N -3.894 116.548 120.570 -0.214 0.000 3.264 315 I HA 0.740 4.910 4.170 0.000 0.000 0.315 315 I C -0.029 175.969 176.117 -0.198 0.000 1.154 315 I CA -1.592 59.617 61.300 -0.152 0.000 0.962 315 I CB 1.585 39.547 38.000 -0.063 0.000 1.265 315 I HN 0.041 nan 8.210 nan 0.000 0.463 316 Q N 1.913 121.618 119.800 -0.159 0.000 2.289 316 Q HA 0.430 4.770 4.340 0.000 0.000 0.273 316 Q C -1.439 174.528 176.000 -0.056 0.000 1.029 316 Q CA 0.048 55.755 55.803 -0.160 0.000 0.896 316 Q CB 0.716 29.423 28.738 -0.051 0.000 1.182 316 Q HN 0.599 nan 8.270 nan 0.000 0.385 317 I N 4.896 125.455 120.570 -0.018 0.000 2.411 317 I HA 0.238 4.408 4.170 0.000 0.000 0.284 317 I C -0.949 175.174 176.117 0.010 0.000 1.012 317 I CA -0.706 60.630 61.300 0.062 0.000 1.119 317 I CB 1.767 39.907 38.000 0.233 0.000 1.261 317 I HN 0.355 nan 8.210 nan 0.000 0.448 318 V N 5.298 125.225 119.914 0.023 0.000 2.407 318 V HA 0.681 4.801 4.120 0.000 0.000 0.278 318 V C 0.475 176.673 176.094 0.174 0.000 1.037 318 V CA -0.640 61.662 62.300 0.004 0.000 0.900 318 V CB 1.361 33.151 31.823 -0.056 0.000 0.983 318 V HN 0.771 nan 8.190 nan 0.000 0.459 319 A N 2.867 125.739 122.820 0.086 0.000 2.258 319 A HA 0.639 4.959 4.320 0.000 0.000 0.316 319 A C 0.151 177.765 177.584 0.050 0.000 1.279 319 A CA -0.286 51.794 52.037 0.072 0.000 0.876 319 A CB 0.939 19.846 19.000 -0.156 0.000 1.170 319 A HN 0.902 nan 8.150 nan 0.000 0.520 320 D N 1.142 121.581 120.400 0.065 0.000 3.136 320 D HA 0.009 4.649 4.640 0.000 0.000 0.254 320 D C 0.593 176.903 176.300 0.017 0.000 1.563 320 D CA 0.621 54.643 54.000 0.036 0.000 1.225 320 D CB 0.258 41.077 40.800 0.031 0.000 1.079 320 D HN 0.335 nan 8.370 nan 0.000 0.314 321 D N 0.118 120.530 120.400 0.021 0.000 2.269 321 D HA -0.043 4.597 4.640 0.000 0.000 0.208 321 D C 1.985 178.258 176.300 -0.044 0.000 0.963 321 D CA 0.233 54.236 54.000 0.005 0.000 0.864 321 D CB 0.054 40.857 40.800 0.005 0.000 0.936 321 D HN 0.209 nan 8.370 nan 0.000 0.505 322 L N 0.523 121.657 121.223 -0.148 0.000 2.156 322 L HA -0.079 4.261 4.340 0.000 0.000 0.208 322 L C 1.976 178.677 176.870 -0.281 0.000 1.095 322 L CA 1.584 56.169 54.840 -0.423 0.000 0.770 322 L CB -0.237 41.234 42.059 -0.980 0.000 0.914 322 L HN 0.049 nan 8.230 nan 0.000 0.439 323 T N -4.605 109.868 114.554 -0.135 0.000 2.985 323 T HA 0.112 4.462 4.350 0.000 0.000 0.254 323 T C 0.951 175.656 174.700 0.008 0.000 1.021 323 T CA 0.389 62.470 62.100 -0.032 0.000 0.957 323 T CB -0.455 68.430 68.868 0.027 0.000 1.047 323 T HN 0.353 nan 8.240 nan 0.000 0.511 324 V N 1.216 121.142 119.914 0.020 0.000 4.773 324 V HA -0.297 3.823 4.120 0.000 0.000 0.227 324 V C 0.753 176.865 176.094 0.029 0.000 0.653 324 V CA 0.954 63.277 62.300 0.039 0.000 0.744 324 V CB -3.573 28.296 31.823 0.076 0.000 0.646 324 V HN 0.792 nan 8.190 nan 0.000 0.869 325 T N -2.635 111.931 114.554 0.020 0.000 4.881 325 T HA -0.358 3.992 4.350 0.000 0.000 0.318 325 T C 0.308 175.007 174.700 -0.001 0.000 1.054 325 T CA 1.722 63.828 62.100 0.010 0.000 2.138 325 T CB -2.121 66.754 68.868 0.012 0.000 2.039 325 T HN 1.237 nan 8.240 nan 0.000 0.926 326 N N 1.649 120.349 118.700 -0.000 0.000 2.437 326 N HA 0.261 5.001 4.740 0.000 0.000 0.243 326 N C -1.638 173.851 175.510 -0.036 0.000 1.041 326 N CA -2.412 50.633 53.050 -0.010 0.000 0.940 326 N CB 1.294 39.786 38.487 0.009 0.000 1.133 326 N HN -0.047 nan 8.380 nan 0.000 0.506 327 P HA -0.246 nan 4.420 nan 0.000 0.217 327 P C 0.981 178.229 177.300 -0.088 0.000 1.148 327 P CA 1.344 64.395 63.100 -0.081 0.000 0.828 327 P CB 0.143 31.798 31.700 -0.075 0.000 0.783 328 K N 0.461 120.820 120.400 -0.067 0.000 2.026 328 K HA -0.143 4.177 4.320 0.000 0.000 0.208 328 K C 2.093 178.644 176.600 -0.082 0.000 1.048 328 K CA 1.418 57.660 56.287 -0.075 0.000 0.929 328 K CB -0.444 32.019 32.500 -0.061 0.000 0.713 328 K HN -0.029 nan 8.250 nan 0.000 0.439 329 R N 0.502 120.968 120.500 -0.056 0.000 2.115 329 R HA 0.016 4.356 4.340 0.000 0.000 0.230 329 R C 2.429 178.733 176.300 0.007 0.000 1.111 329 R CA 1.424 57.517 56.100 -0.011 0.000 0.976 329 R CB -0.424 29.872 30.300 -0.008 0.000 0.870 329 R HN 0.334 nan 8.270 nan 0.000 0.445 330 I N 0.959 121.492 120.570 -0.062 0.000 2.113 330 I HA -0.262 3.908 4.170 0.000 0.000 0.238 330 I C 2.734 178.714 176.117 -0.228 0.000 1.070 330 I CA 1.342 62.551 61.300 -0.152 0.000 1.332 330 I CB -0.679 37.185 38.000 -0.226 0.000 1.044 330 I HN 0.113 nan 8.210 nan 0.000 0.402 331 A N 0.827 123.520 122.820 -0.212 0.000 1.903 331 A HA -0.288 4.032 4.320 0.000 0.000 0.219 331 A C 2.394 179.857 177.584 -0.201 0.000 1.191 331 A CA 2.970 54.880 52.037 -0.211 0.000 0.638 331 A CB -1.414 17.487 19.000 -0.166 0.000 0.823 331 A HN 0.473 nan 8.150 nan 0.000 0.451 332 T N 0.215 114.646 114.554 -0.205 0.000 2.746 332 T HA -0.023 4.327 4.350 0.000 0.000 0.267 332 T C 2.196 176.729 174.700 -0.278 0.000 1.039 332 T CA 1.706 63.613 62.100 -0.323 0.000 1.142 332 T CB -0.528 68.028 68.868 -0.520 0.000 0.866 332 T HN 0.666 nan 8.240 nan 0.000 0.444 333 A N 0.958 123.753 122.820 -0.042 0.000 1.902 333 A HA -0.028 4.292 4.320 0.000 0.000 0.217 333 A C 2.286 179.980 177.584 0.184 0.000 1.181 333 A CA 1.233 53.416 52.037 0.242 0.000 0.623 333 A CB -0.760 18.483 19.000 0.405 0.000 0.818 333 A HN 0.510 nan 8.150 nan 0.000 0.443 334 I N 0.140 120.692 120.570 -0.030 0.000 2.163 334 I HA -0.275 3.895 4.170 0.000 0.000 0.240 334 I C 2.672 178.764 176.117 -0.042 0.000 1.081 334 I CA 1.793 63.034 61.300 -0.097 0.000 1.353 334 I CB -0.412 37.354 38.000 -0.390 0.000 1.054 334 I HN 0.646 nan 8.210 nan 0.000 0.407 335 E N 1.574 121.714 120.200 -0.101 0.000 2.204 335 E HA -0.252 4.098 4.350 0.000 0.000 0.195 335 E C 1.828 178.391 176.600 -0.063 0.000 0.990 335 E CA 1.216 57.564 56.400 -0.086 0.000 0.821 335 E CB -0.223 29.406 29.700 -0.118 0.000 0.750 335 E HN 0.452 nan 8.360 nan 0.000 0.477 336 K N 0.639 120.996 120.400 -0.071 0.000 2.426 336 K HA 0.052 4.372 4.320 0.000 0.000 0.193 336 K C -0.266 176.361 176.600 0.045 0.000 1.028 336 K CA 0.174 56.447 56.287 -0.023 0.000 1.047 336 K CB 0.130 32.591 32.500 -0.064 0.000 0.821 336 K HN 0.022 nan 8.250 nan 0.000 0.513 337 K N -0.326 120.085 120.400 0.019 0.000 3.974 337 K HA -0.232 4.088 4.320 0.000 0.000 0.280 337 K C 0.316 176.774 176.600 -0.236 0.000 0.949 337 K CA 0.186 56.404 56.287 -0.115 0.000 0.817 337 K CB -1.350 31.143 32.500 -0.010 0.000 1.535 337 K HN 0.303 nan 8.250 nan 0.000 0.444 338 A N 0.066 122.819 122.820 -0.112 0.000 1.997 338 A HA 0.522 4.842 4.320 0.000 0.000 0.212 338 A C 0.844 178.434 177.584 0.011 0.000 1.178 338 A CA 1.329 53.398 52.037 0.053 0.000 0.698 338 A CB 0.359 19.432 19.000 0.122 0.000 0.842 338 A HN 0.771 nan 8.150 nan 0.000 0.458 339 A N -0.674 121.893 122.820 -0.421 0.000 2.534 339 A HA 0.585 4.905 4.320 0.000 0.000 0.300 339 A C -1.108 175.814 177.584 -1.103 0.000 1.223 339 A CA 0.326 52.077 52.037 -0.478 0.000 0.666 339 A CB 0.411 19.239 19.000 -0.288 0.000 1.316 339 A HN 0.310 nan 8.150 nan 0.000 0.468 340 D N -1.753 118.030 120.400 -1.029 0.000 2.567 340 D HA 0.520 5.160 4.640 0.000 0.000 0.268 340 D C -0.299 175.494 176.300 -0.845 0.000 1.448 340 D CA 0.819 54.125 54.000 -1.156 0.000 0.811 340 D CB 0.279 41.026 40.800 -0.090 0.000 1.192 340 D HN 1.360 nan 8.370 nan 0.000 0.488 341 A N 0.100 122.406 122.820 -0.857 0.000 2.566 341 A HA 0.630 4.950 4.320 0.000 0.000 0.297 341 A C -2.145 175.339 177.584 -0.168 0.000 1.059 341 A CA -0.905 50.981 52.037 -0.251 0.000 0.691 341 A CB 1.457 20.435 19.000 -0.037 0.000 1.282 341 A HN 0.199 nan 8.150 nan 0.000 0.401 342 L N 1.805 123.073 121.223 0.074 0.000 2.313 342 L HA 0.757 5.097 4.340 0.000 0.000 0.283 342 L C -1.148 175.739 176.870 0.028 0.000 1.013 342 L CA -0.659 54.258 54.840 0.128 0.000 0.816 342 L CB 1.436 43.616 42.059 0.202 0.000 1.236 342 L HN 0.691 nan 8.230 nan 0.000 0.419 343 L N 5.800 127.037 121.223 0.023 0.000 2.283 343 L HA 0.409 4.749 4.340 0.000 0.000 0.287 343 L C -0.745 176.137 176.870 0.021 0.000 1.073 343 L CA 0.314 55.159 54.840 0.008 0.000 0.822 343 L CB 0.738 42.803 42.059 0.011 0.000 1.186 343 L HN 0.702 nan 8.230 nan 0.000 0.436 344 L N 6.252 127.485 121.223 0.018 0.000 2.264 344 L HA 0.455 4.795 4.340 0.000 0.000 0.289 344 L C -0.639 176.258 176.870 0.045 0.000 1.044 344 L CA -0.350 54.505 54.840 0.025 0.000 0.807 344 L CB 0.264 42.331 42.059 0.015 0.000 1.192 344 L HN 0.603 nan 8.230 nan 0.000 0.425 345 K N 5.026 125.451 120.400 0.041 0.000 2.616 345 K HA 0.167 4.487 4.320 0.000 0.000 0.241 345 K C 0.847 177.468 176.600 0.035 0.000 0.961 345 K CA -0.395 55.920 56.287 0.048 0.000 0.942 345 K CB 1.948 34.472 32.500 0.039 0.000 1.153 345 K HN 0.597 nan 8.250 nan 0.000 0.452 346 V N 0.065 120.003 119.914 0.040 0.000 2.380 346 V HA -0.319 3.801 4.120 0.000 0.000 0.251 346 V C 1.576 177.666 176.094 -0.006 0.000 1.063 346 V CA 2.040 64.352 62.300 0.019 0.000 1.055 346 V CB -0.573 31.261 31.823 0.018 0.000 0.657 346 V HN 0.832 nan 8.190 nan 0.000 0.455 347 N N 0.174 118.869 118.700 -0.009 0.000 2.515 347 N HA -0.099 4.641 4.740 0.000 0.000 0.191 347 N C 1.588 177.089 175.510 -0.014 0.000 1.182 347 N CA 1.062 54.099 53.050 -0.023 0.000 0.879 347 N CB -0.242 38.227 38.487 -0.030 0.000 0.984 347 N HN 0.734 nan 8.380 nan 0.000 0.453 348 Q N -0.224 119.575 119.800 -0.003 0.000 2.354 348 Q HA 0.236 4.576 4.340 0.000 0.000 0.203 348 Q C 1.479 177.481 176.000 0.003 0.000 0.933 348 Q CA 0.442 56.246 55.803 0.002 0.000 0.901 348 Q CB 0.526 29.271 28.738 0.012 0.000 1.007 348 Q HN 0.424 nan 8.270 nan 0.000 0.495 349 I N -2.011 118.558 120.570 -0.001 0.000 4.244 349 I HA 0.152 4.322 4.170 0.000 0.000 0.318 349 I C 0.928 177.039 176.117 -0.009 0.000 1.282 349 I CA 0.755 62.054 61.300 -0.002 0.000 1.276 349 I CB 0.822 38.822 38.000 0.000 0.000 1.183 349 I HN 0.293 nan 8.210 nan 0.000 0.431 350 G N 1.397 110.188 108.800 -0.016 0.000 2.199 350 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 350 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 350 G C 0.443 175.326 174.900 -0.028 0.000 0.982 350 G CA 0.537 45.621 45.100 -0.026 0.000 0.632 350 G HN 0.595 nan 8.290 nan 0.000 0.529 351 T N -2.812 111.732 114.554 -0.017 0.000 2.903 351 T HA 0.671 5.021 4.350 0.000 0.000 0.299 351 T C 0.933 175.632 174.700 -0.003 0.000 1.093 351 T CA -0.006 62.088 62.100 -0.010 0.000 1.002 351 T CB 2.108 70.983 68.868 0.011 0.000 1.127 351 T HN 0.820 nan 8.240 nan 0.000 0.488 352 L N 2.053 123.276 121.223 0.000 0.000 2.027 352 L HA 0.078 4.418 4.340 0.000 0.000 0.206 352 L C 2.621 179.516 176.870 0.042 0.000 1.074 352 L CA 1.942 56.800 54.840 0.030 0.000 0.745 352 L CB -1.033 41.055 42.059 0.049 0.000 0.898 352 L HN 0.860 nan 8.230 nan 0.000 0.433 353 S N -0.356 115.365 115.700 0.035 0.000 2.370 353 S HA -0.239 4.231 4.470 0.000 0.000 0.226 353 S C 1.810 176.422 174.600 0.020 0.000 1.033 353 S CA 1.741 59.959 58.200 0.029 0.000 1.011 353 S CB -0.397 62.821 63.200 0.030 0.000 0.852 353 S HN 0.548 nan 8.310 nan 0.000 0.457 354 E N 0.732 120.941 120.200 0.015 0.000 2.150 354 E HA -0.060 4.290 4.350 0.000 0.000 0.193 354 E C 2.245 178.847 176.600 0.004 0.000 0.985 354 E CA 1.107 57.510 56.400 0.005 0.000 0.814 354 E CB -0.065 29.636 29.700 0.001 0.000 0.752 354 E HN 0.358 nan 8.360 nan 0.000 0.466 355 S N 0.740 116.449 115.700 0.015 0.000 2.345 355 S HA -0.086 4.384 4.470 0.000 0.000 0.219 355 S C 2.049 176.663 174.600 0.025 0.000 1.031 355 S CA 0.640 58.853 58.200 0.022 0.000 0.984 355 S CB -0.126 63.102 63.200 0.046 0.000 0.874 355 S HN 0.157 nan 8.310 nan 0.000 0.451 356 I N 1.741 122.335 120.570 0.040 0.000 2.163 356 I HA -0.248 3.922 4.170 0.000 0.000 0.243 356 I C 2.563 178.696 176.117 0.026 0.000 1.085 356 I CA 1.324 62.652 61.300 0.047 0.000 1.347 356 I CB -0.265 37.765 38.000 0.050 0.000 1.044 356 I HN 0.234 nan 8.210 nan 0.000 0.408 357 K N 1.039 121.446 120.400 0.012 0.000 2.074 357 K HA -0.244 4.076 4.320 0.000 0.000 0.209 357 K C 2.111 178.694 176.600 -0.028 0.000 1.048 357 K CA 1.770 58.054 56.287 -0.005 0.000 0.926 357 K CB -0.159 32.335 32.500 -0.010 0.000 0.713 357 K HN 0.352 nan 8.250 nan 0.000 0.444 358 A N 0.519 123.317 122.820 -0.037 0.000 2.015 358 A HA -0.007 4.313 4.320 0.000 0.000 0.219 358 A C 2.173 179.690 177.584 -0.112 0.000 1.163 358 A CA 1.533 53.527 52.037 -0.072 0.000 0.646 358 A CB -0.453 18.514 19.000 -0.056 0.000 0.806 358 A HN 0.476 nan 8.150 nan 0.000 0.448 359 A N -0.647 122.111 122.820 -0.104 0.000 1.929 359 A HA -0.135 4.185 4.320 0.000 0.000 0.216 359 A C 2.086 179.564 177.584 -0.176 0.000 1.176 359 A CA 1.389 53.290 52.037 -0.227 0.000 0.628 359 A CB -0.476 18.436 19.000 -0.146 0.000 0.816 359 A HN 0.603 nan 8.150 nan 0.000 0.444 360 Q N -0.076 119.729 119.800 0.009 0.000 2.096 360 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 360 Q C 1.243 177.259 176.000 0.027 0.000 0.982 360 Q CA 1.614 57.476 55.803 0.097 0.000 0.850 360 Q CB -0.228 28.550 28.738 0.068 0.000 0.901 360 Q HN 0.654 nan 8.270 nan 0.000 0.422 361 D N -0.315 120.045 120.400 -0.067 0.000 2.234 361 D HA -0.045 4.595 4.640 0.000 0.000 0.205 361 D C 1.853 178.021 176.300 -0.219 0.000 0.962 361 D CA 0.687 54.611 54.000 -0.127 0.000 0.855 361 D CB -0.011 40.691 40.800 -0.164 0.000 0.951 361 D HN 0.059 nan 8.370 nan 0.000 0.500 362 S N 0.622 116.167 115.700 -0.259 0.000 2.368 362 S HA -0.084 4.386 4.470 0.000 0.000 0.224 362 S C 1.714 176.256 174.600 -0.096 0.000 1.029 362 S CA 0.574 58.569 58.200 -0.341 0.000 0.988 362 S CB -0.287 62.792 63.200 -0.202 0.000 0.838 362 S HN 0.136 nan 8.310 nan 0.000 0.462 363 F N 1.886 121.836 119.950 0.001 0.000 2.186 363 F HA 0.082 4.609 4.527 0.000 0.000 0.299 363 F C 2.511 178.315 175.800 0.007 0.000 1.090 363 F CA 0.284 58.308 58.000 0.041 0.000 1.307 363 F CB -1.004 38.014 39.000 0.030 0.000 1.019 363 F HN 0.188 nan 8.300 nan 0.000 0.489 364 A N -0.568 122.330 122.820 0.130 0.000 2.119 364 A HA 0.245 4.565 4.320 0.000 0.000 0.217 364 A C 2.133 179.722 177.584 0.008 0.000 1.153 364 A CA 1.132 53.197 52.037 0.047 0.000 0.692 364 A CB -0.904 18.098 19.000 0.002 0.000 0.799 364 A HN 0.218 nan 8.150 nan 0.000 0.458 365 A N -1.722 121.071 122.820 -0.045 0.000 2.308 365 A HA 0.453 4.773 4.320 0.000 0.000 0.217 365 A C 1.557 179.231 177.584 0.150 0.000 1.216 365 A CA 0.941 52.939 52.037 -0.065 0.000 0.864 365 A CB -0.722 18.051 19.000 -0.379 0.000 0.902 365 A HN 1.747 nan 8.150 nan 0.000 0.499 366 G N -2.072 106.866 108.800 0.231 0.000 2.137 366 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 366 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 366 G C -0.105 175.157 174.900 0.603 0.000 1.002 366 G CA 0.144 45.472 45.100 0.379 0.000 0.702 366 G HN 0.340 nan 8.290 nan 0.000 0.515 367 W N -0.032 121.367 121.300 0.166 0.000 2.089 367 W HA 0.667 5.327 4.660 -0.000 0.000 0.362 367 W C 1.044 177.558 176.519 -0.008 0.000 1.362 367 W CA 0.223 57.609 57.345 0.067 0.000 1.460 367 W CB 0.290 29.739 29.460 -0.019 0.000 1.204 367 W HN 0.454 nan 8.180 nan 0.000 0.657 368 G N -0.573 108.243 108.800 0.027 0.000 2.601 368 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 368 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 368 G C -1.911 172.941 174.900 -0.080 0.000 1.246 368 G CA -0.752 44.279 45.100 -0.114 0.000 1.012 368 G HN 0.245 nan 8.290 nan 0.000 0.494 369 V N 0.685 120.559 119.914 -0.066 0.000 2.610 369 V HA 0.362 4.482 4.120 0.000 0.000 0.298 369 V C -0.429 175.673 176.094 0.013 0.000 1.067 369 V CA -0.447 61.785 62.300 -0.114 0.000 0.894 369 V CB 1.653 33.246 31.823 -0.382 0.000 1.015 369 V HN 0.814 nan 8.190 nan 0.000 0.432 370 M N 5.390 124.979 119.600 -0.018 0.000 2.129 370 M HA 0.586 5.066 4.480 0.000 0.000 0.348 370 M C -0.978 175.320 176.300 -0.003 0.000 1.116 370 M CA -0.379 54.900 55.300 -0.035 0.000 1.022 370 M CB 1.370 33.878 32.600 -0.153 0.000 1.599 370 M HN 0.494 nan 8.290 nan 0.000 0.449 371 V N 3.831 123.765 119.914 0.033 0.000 2.732 371 V HA 0.453 4.573 4.120 0.000 0.000 0.297 371 V C 0.069 176.191 176.094 0.047 0.000 1.060 371 V CA -0.080 62.252 62.300 0.054 0.000 1.038 371 V CB 1.620 33.492 31.823 0.080 0.000 1.003 371 V HN 0.934 nan 8.190 nan 0.000 0.481 372 S N 1.805 117.549 115.700 0.072 0.000 2.588 372 S HA 0.569 5.039 4.470 0.000 0.000 0.275 372 S C -0.691 174.017 174.600 0.180 0.000 1.130 372 S CA -0.794 57.471 58.200 0.107 0.000 0.855 372 S CB 1.332 64.602 63.200 0.117 0.000 1.116 372 S HN 0.994 nan 8.310 nan 0.000 0.472 373 H N 1.077 120.178 119.070 0.051 0.000 2.500 373 H HA 0.785 5.341 4.556 0.000 0.000 0.351 373 H C -0.277 175.074 175.328 0.039 0.000 1.281 373 H CA -1.193 54.885 56.048 0.051 0.000 1.368 373 H CB 0.546 30.340 29.762 0.053 0.000 1.616 373 H HN 0.264 nan 8.280 nan 0.000 0.591 374 R N -0.004 120.472 120.500 -0.039 0.000 2.832 374 R HA 0.122 4.462 4.340 0.000 0.000 0.271 374 R C 1.078 177.179 176.300 -0.332 0.000 0.996 374 R CA -0.631 55.383 56.100 -0.144 0.000 0.977 374 R CB 1.432 31.700 30.300 -0.053 0.000 1.168 374 R HN 0.867 nan 8.270 nan 0.000 0.482 375 S N 0.438 115.989 115.700 -0.248 0.000 2.383 375 S HA -0.090 4.380 4.470 0.000 0.000 0.229 375 S C 0.856 175.402 174.600 -0.090 0.000 1.030 375 S CA 1.533 59.631 58.200 -0.169 0.000 1.002 375 S CB -0.149 63.003 63.200 -0.079 0.000 0.829 375 S HN 0.708 nan 8.310 nan 0.000 0.467 376 G N 2.275 111.037 108.800 -0.063 0.000 3.005 376 G HA2 0.497 4.457 3.960 0.000 0.000 0.342 376 G HA3 0.497 4.457 3.960 0.000 0.000 0.342 376 G C -0.506 174.384 174.900 -0.017 0.000 1.101 376 G CA -0.481 44.605 45.100 -0.023 0.000 1.225 376 G HN 0.249 nan 8.290 nan 0.000 0.462 377 E N 0.457 120.657 120.200 0.001 0.000 2.302 377 E HA 0.663 5.013 4.350 0.000 0.000 0.255 377 E C 0.598 177.222 176.600 0.041 0.000 1.099 377 E CA -0.285 56.133 56.400 0.031 0.000 0.929 377 E CB 1.872 31.612 29.700 0.067 0.000 1.203 377 E HN 0.527 nan 8.360 nan 0.000 0.459 378 T N -3.006 111.580 114.554 0.053 0.000 2.804 378 T HA 0.234 4.584 4.350 0.000 0.000 0.290 378 T C 0.665 175.404 174.700 0.066 0.000 1.099 378 T CA -0.677 61.455 62.100 0.054 0.000 1.011 378 T CB 1.088 69.980 68.868 0.039 0.000 1.291 378 T HN 0.401 nan 8.240 nan 0.000 0.523 379 E N 0.146 120.383 120.200 0.063 0.000 2.482 379 E HA -0.042 4.308 4.350 0.000 0.000 0.196 379 E C 0.029 176.672 176.600 0.072 0.000 1.047 379 E CA -0.002 56.436 56.400 0.063 0.000 0.869 379 E CB -0.183 29.551 29.700 0.057 0.000 0.836 379 E HN 0.678 nan 8.360 nan 0.000 0.520 380 D N 2.455 122.903 120.400 0.080 0.000 2.417 380 D HA -0.026 4.614 4.640 0.000 0.000 0.250 380 D C 0.552 176.928 176.300 0.126 0.000 1.166 380 D CA 0.513 54.576 54.000 0.105 0.000 0.881 380 D CB 1.235 42.097 40.800 0.103 0.000 1.164 380 D HN 0.134 nan 8.370 nan 0.000 0.467 381 T N 1.270 115.903 114.554 0.131 0.000 3.145 381 T HA 0.008 4.358 4.350 0.000 0.000 0.255 381 T C 1.747 176.521 174.700 0.122 0.000 1.039 381 T CA -0.504 61.662 62.100 0.109 0.000 0.928 381 T CB -0.447 68.459 68.868 0.064 0.000 1.029 381 T HN 0.355 nan 8.240 nan 0.000 0.554 382 F N 3.201 123.183 119.950 0.053 0.000 2.063 382 F HA -0.179 4.348 4.527 0.000 0.000 0.298 382 F C 1.954 177.789 175.800 0.058 0.000 1.105 382 F CA 2.168 60.202 58.000 0.057 0.000 1.215 382 F CB -0.214 38.817 39.000 0.052 0.000 0.972 382 F HN 0.374 nan 8.300 nan 0.000 0.483 383 I N -1.343 119.374 120.570 0.246 0.000 2.850 383 I HA -0.086 4.084 4.170 0.000 0.000 0.266 383 I C 2.036 178.173 176.117 0.032 0.000 1.257 383 I CA 1.254 62.643 61.300 0.148 0.000 1.465 383 I CB -1.163 36.940 38.000 0.171 0.000 1.091 383 I HN 0.177 nan 8.210 nan 0.000 0.467 384 A N 1.752 124.567 122.820 -0.008 0.000 1.872 384 A HA -0.149 4.171 4.320 0.000 0.000 0.214 384 A C 2.054 179.592 177.584 -0.076 0.000 1.187 384 A CA 1.662 53.671 52.037 -0.046 0.000 0.614 384 A CB -0.638 18.333 19.000 -0.050 0.000 0.826 384 A HN 0.494 nan 8.150 nan 0.000 0.442 385 D N -0.390 119.939 120.400 -0.119 0.000 2.117 385 D HA -0.131 4.509 4.640 0.000 0.000 0.197 385 D C 1.910 178.140 176.300 -0.117 0.000 0.987 385 D CA 1.477 55.411 54.000 -0.109 0.000 0.829 385 D CB -0.129 40.533 40.800 -0.230 0.000 0.961 385 D HN 0.335 nan 8.370 nan 0.000 0.460 386 L N 1.038 122.138 121.223 -0.204 0.000 1.994 386 L HA -0.129 4.211 4.340 0.000 0.000 0.208 386 L C 2.323 179.213 176.870 0.033 0.000 1.071 386 L CA 1.369 56.166 54.840 -0.072 0.000 0.745 386 L CB -0.669 41.410 42.059 0.034 0.000 0.892 386 L HN -0.125 nan 8.230 nan 0.000 0.431 387 V N -1.255 118.683 119.914 0.039 0.000 2.626 387 V HA -0.188 3.932 4.120 0.000 0.000 0.252 387 V C 2.282 178.421 176.094 0.075 0.000 1.067 387 V CA 1.709 64.054 62.300 0.076 0.000 1.081 387 V CB 0.023 31.895 31.823 0.082 0.000 0.686 387 V HN 0.348 nan 8.190 nan 0.000 0.468 388 V N 0.768 120.702 119.914 0.033 0.000 2.255 388 V HA -0.048 4.072 4.120 0.000 0.000 0.243 388 V C 2.791 178.965 176.094 0.135 0.000 1.038 388 V CA 2.042 64.361 62.300 0.032 0.000 1.008 388 V CB -1.554 30.198 31.823 -0.118 0.000 0.645 388 V HN 0.579 nan 8.190 nan 0.000 0.449 389 G N -0.425 108.472 108.800 0.163 0.000 2.469 389 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 389 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 389 G C 1.580 176.564 174.900 0.141 0.000 1.136 389 G CA 0.921 46.139 45.100 0.197 0.000 0.759 389 G HN 0.455 nan 8.290 nan 0.000 0.562 390 L N -1.072 120.232 121.223 0.134 0.000 2.418 390 L HA 0.196 4.536 4.340 0.000 0.000 0.218 390 L C 1.711 178.664 176.870 0.139 0.000 1.125 390 L CA 0.391 55.333 54.840 0.171 0.000 0.835 390 L CB 0.065 42.255 42.059 0.218 0.000 0.953 390 L HN 0.340 nan 8.230 nan 0.000 0.454 391 R N 0.335 120.899 120.500 0.106 0.000 3.423 391 R HA -0.212 4.128 4.340 0.000 0.000 0.271 391 R C 1.171 177.510 176.300 0.064 0.000 1.093 391 R CA 0.685 56.813 56.100 0.046 0.000 0.730 391 R CB -1.721 28.546 30.300 -0.055 0.000 1.190 391 R HN 0.483 nan 8.270 nan 0.000 0.437 392 T N -3.793 110.878 114.554 0.195 0.000 2.857 392 T HA 0.152 4.502 4.350 0.000 0.000 0.266 392 T C 1.658 176.481 174.700 0.206 0.000 1.048 392 T CA 1.282 63.570 62.100 0.314 0.000 1.139 392 T CB 0.218 69.287 68.868 0.334 0.000 0.874 392 T HN 1.138 nan 8.240 nan 0.000 0.455 393 G N 1.221 110.114 108.800 0.155 0.000 2.176 393 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 393 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 393 G C -0.132 174.900 174.900 0.219 0.000 0.986 393 G CA 0.150 45.336 45.100 0.142 0.000 0.643 393 G HN 1.088 nan 8.290 nan 0.000 0.522 394 Q N -0.959 118.979 119.800 0.230 0.000 2.403 394 Q HA 0.795 5.135 4.340 0.000 0.000 0.267 394 Q C -1.135 174.971 176.000 0.177 0.000 0.991 394 Q CA -1.085 54.877 55.803 0.265 0.000 0.906 394 Q CB 2.336 31.261 28.738 0.312 0.000 1.422 394 Q HN 0.716 nan 8.270 nan 0.000 0.400 395 I N 1.373 122.068 120.570 0.209 0.000 2.827 395 I HA 0.519 4.689 4.170 0.000 0.000 0.298 395 I C -1.953 174.233 176.117 0.116 0.000 1.235 395 I CA -0.813 60.562 61.300 0.124 0.000 1.021 395 I CB 2.440 40.508 38.000 0.115 0.000 1.259 395 I HN 0.832 nan 8.210 nan 0.000 0.427 396 K N 4.689 125.087 120.400 -0.004 0.000 2.507 396 K HA 0.378 4.697 4.320 0.000 0.000 0.253 396 K C -0.880 175.479 176.600 -0.400 0.000 0.969 396 K CA -0.369 55.857 56.287 -0.102 0.000 0.908 396 K CB 1.599 34.051 32.500 -0.080 0.000 1.127 396 K HN 0.605 nan 8.250 nan 0.000 0.437 397 T N 2.369 116.684 114.554 -0.398 0.000 3.231 397 T HA 0.370 4.720 4.350 0.000 0.000 0.292 397 T C 0.242 174.718 174.700 -0.373 0.000 1.001 397 T CA 0.469 62.275 62.100 -0.489 0.000 0.920 397 T CB -0.063 68.746 68.868 -0.098 0.000 1.140 397 T HN 1.034 nan 8.240 nan 0.000 0.525 398 G N 1.086 109.670 108.800 -0.360 0.000 2.483 398 G HA2 0.308 4.268 3.960 0.000 0.000 0.521 398 G HA3 0.308 4.268 3.960 0.000 0.000 0.521 398 G C -0.192 174.676 174.900 -0.053 0.000 1.278 398 G CA -0.448 44.668 45.100 0.027 0.000 0.965 398 G HN 0.704 nan 8.290 nan 0.000 0.504 399 A N 0.201 122.974 122.820 -0.078 0.000 2.287 399 A HA 0.820 5.140 4.320 0.000 0.000 0.273 399 A C -1.548 175.863 177.584 -0.288 0.000 1.091 399 A CA -0.514 51.371 52.037 -0.253 0.000 0.817 399 A CB 0.645 19.436 19.000 -0.348 0.000 1.069 399 A HN 0.798 nan 8.150 nan 0.000 0.492 400 P HA 0.398 nan 4.420 nan 0.000 0.218 400 P C -0.782 176.307 177.300 -0.351 0.000 1.793 400 P CA 0.490 63.404 63.100 -0.310 0.000 0.941 400 P CB -0.128 31.416 31.700 -0.260 0.000 1.919 401 A N 1.140 123.790 122.820 -0.282 0.000 2.488 401 A HA 0.755 5.075 4.320 0.000 0.000 0.295 401 A C -0.650 176.903 177.584 -0.052 0.000 1.045 401 A CA -0.665 51.294 52.037 -0.129 0.000 0.703 401 A CB 1.285 20.219 19.000 -0.110 0.000 1.271 401 A HN 0.163 nan 8.150 nan 0.000 0.400 402 R N 1.035 121.535 120.500 0.001 0.000 0.951 402 R HA -0.095 4.245 4.340 0.000 0.000 0.431 402 R C 0.456 176.774 176.300 0.029 0.000 1.348 402 R CA 0.503 56.616 56.100 0.022 0.000 0.884 402 R CB -1.192 29.121 30.300 0.021 0.000 2.911 402 R HN 0.913 nan 8.270 nan 0.000 0.519 403 S N 1.776 117.498 115.700 0.037 0.000 2.547 403 S HA -0.140 4.330 4.470 0.000 0.000 0.235 403 S C 1.586 176.217 174.600 0.050 0.000 0.980 403 S CA 1.095 59.320 58.200 0.041 0.000 0.941 403 S CB -0.059 63.166 63.200 0.041 0.000 0.763 403 S HN 0.706 nan 8.310 nan 0.000 0.532 404 E N 1.779 122.012 120.200 0.055 0.000 2.347 404 E HA -0.120 4.230 4.350 0.000 0.000 0.196 404 E C 1.447 178.097 176.600 0.084 0.000 1.008 404 E CA 0.628 57.069 56.400 0.068 0.000 0.852 404 E CB -0.038 29.703 29.700 0.068 0.000 0.783 404 E HN 0.404 nan 8.360 nan 0.000 0.505 405 R N 0.407 120.950 120.500 0.072 0.000 2.102 405 R HA 0.258 4.598 4.340 0.000 0.000 0.208 405 R C 2.751 179.080 176.300 0.048 0.000 1.131 405 R CA 0.280 56.422 56.100 0.070 0.000 1.054 405 R CB -0.801 29.532 30.300 0.054 0.000 0.954 405 R HN 0.164 nan 8.270 nan 0.000 0.465 406 L N 1.538 122.782 121.223 0.035 0.000 2.131 406 L HA -0.080 4.260 4.340 0.000 0.000 0.210 406 L C 2.663 179.563 176.870 0.050 0.000 1.092 406 L CA 1.264 56.127 54.840 0.039 0.000 0.759 406 L CB -0.701 41.378 42.059 0.033 0.000 0.903 406 L HN 0.168 nan 8.230 nan 0.000 0.435 407 A N 0.242 123.092 122.820 0.050 0.000 1.927 407 A HA -0.283 4.037 4.320 0.000 0.000 0.220 407 A C 2.280 179.894 177.584 0.049 0.000 1.185 407 A CA 2.144 54.212 52.037 0.051 0.000 0.639 407 A CB -0.348 18.685 19.000 0.055 0.000 0.820 407 A HN 0.261 nan 8.150 nan 0.000 0.451 408 K N -0.326 120.107 120.400 0.055 0.000 2.116 408 K HA 0.189 4.509 4.320 0.000 0.000 0.203 408 K C 1.727 178.345 176.600 0.030 0.000 1.052 408 K CA 0.798 57.111 56.287 0.043 0.000 0.952 408 K CB -0.427 32.106 32.500 0.055 0.000 0.729 408 K HN 0.509 nan 8.250 nan 0.000 0.446 409 L N 0.791 122.058 121.223 0.073 0.000 2.046 409 L HA -0.177 4.163 4.340 0.000 0.000 0.208 409 L C 1.679 178.620 176.870 0.118 0.000 1.077 409 L CA 1.018 55.952 54.840 0.156 0.000 0.747 409 L CB -0.506 41.657 42.059 0.173 0.000 0.896 409 L HN 0.179 nan 8.230 nan 0.000 0.432 410 N N -0.298 118.445 118.700 0.072 0.000 2.166 410 N HA -0.207 4.533 4.740 0.000 0.000 0.186 410 N C 1.887 177.400 175.510 0.005 0.000 1.019 410 N CA 0.963 54.043 53.050 0.050 0.000 0.856 410 N CB -0.180 38.334 38.487 0.044 0.000 0.993 410 N HN 0.272 nan 8.380 nan 0.000 0.426 411 Q N 0.787 120.579 119.800 -0.014 0.000 2.046 411 Q HA 0.080 4.420 4.340 0.000 0.000 0.200 411 Q C 1.966 177.891 176.000 -0.126 0.000 0.975 411 Q CA 1.180 56.958 55.803 -0.042 0.000 0.836 411 Q CB -0.359 28.365 28.738 -0.023 0.000 0.896 411 Q HN 0.363 nan 8.270 nan 0.000 0.428 412 L N -0.279 120.798 121.223 -0.244 0.000 2.083 412 L HA -0.169 4.171 4.340 0.000 0.000 0.209 412 L C 2.361 178.971 176.870 -0.433 0.000 1.083 412 L CA 0.756 55.286 54.840 -0.516 0.000 0.752 412 L CB -0.579 40.872 42.059 -1.013 0.000 0.899 412 L HN 0.251 nan 8.230 nan 0.000 0.433 413 L N -0.232 120.864 121.223 -0.211 0.000 1.978 413 L HA -0.289 4.051 4.340 0.000 0.000 0.218 413 L C 2.991 179.834 176.870 -0.045 0.000 1.075 413 L CA 1.679 56.517 54.840 -0.004 0.000 0.767 413 L CB -0.562 41.542 42.059 0.076 0.000 0.890 413 L HN 0.296 nan 8.230 nan 0.000 0.434 414 R N -0.104 120.365 120.500 -0.050 0.000 2.081 414 R HA -0.146 4.194 4.340 0.000 0.000 0.235 414 R C 2.180 178.446 176.300 -0.056 0.000 1.131 414 R CA 1.373 57.453 56.100 -0.034 0.000 0.960 414 R CB -0.497 29.797 30.300 -0.010 0.000 0.856 414 R HN 0.402 nan 8.270 nan 0.000 0.436 415 I N 0.884 121.384 120.570 -0.116 0.000 2.252 415 I HA -0.236 3.934 4.170 0.000 0.000 0.245 415 I C 2.713 178.695 176.117 -0.224 0.000 1.102 415 I CA 1.315 62.498 61.300 -0.195 0.000 1.385 415 I CB -0.349 37.441 38.000 -0.350 0.000 1.064 415 I HN 0.278 nan 8.210 nan 0.000 0.414 416 E N 1.459 121.549 120.200 -0.184 0.000 2.031 416 E HA -0.306 4.044 4.350 0.000 0.000 0.193 416 E C 2.168 178.737 176.600 -0.051 0.000 0.994 416 E CA 1.601 57.938 56.400 -0.105 0.000 0.800 416 E CB -0.114 29.568 29.700 -0.031 0.000 0.752 416 E HN 0.467 nan 8.360 nan 0.000 0.447 417 E N 0.581 120.760 120.200 -0.035 0.000 2.085 417 E HA -0.295 4.055 4.350 0.000 0.000 0.194 417 E C 2.103 178.695 176.600 -0.014 0.000 0.994 417 E CA 1.578 57.971 56.400 -0.012 0.000 0.801 417 E CB -0.177 29.522 29.700 -0.002 0.000 0.743 417 E HN 0.414 nan 8.360 nan 0.000 0.453 418 E N 0.371 120.557 120.200 -0.023 0.000 2.152 418 E HA -0.153 4.197 4.350 0.000 0.000 0.192 418 E C 2.282 178.877 176.600 -0.009 0.000 0.983 418 E CA 0.499 56.898 56.400 -0.003 0.000 0.818 418 E CB -0.054 29.660 29.700 0.022 0.000 0.758 418 E HN 0.375 nan 8.360 nan 0.000 0.467 419 L N 0.314 121.503 121.223 -0.057 0.000 2.291 419 L HA 0.004 4.344 4.340 0.000 0.000 0.214 419 L C 1.676 178.552 176.870 0.009 0.000 1.120 419 L CA 0.593 55.401 54.840 -0.053 0.000 0.799 419 L CB -0.633 41.331 42.059 -0.159 0.000 0.925 419 L HN 0.443 nan 8.230 nan 0.000 0.446 420 G N 0.501 109.306 108.800 0.008 0.000 2.622 420 G HA2 -0.433 3.527 3.960 0.000 0.000 0.307 420 G HA3 -0.433 3.527 3.960 0.000 0.000 0.307 420 G C 0.446 175.367 174.900 0.036 0.000 1.226 420 G CA 0.572 45.687 45.100 0.023 0.000 0.997 420 G HN 0.279 nan 8.290 nan 0.000 0.551 421 D N 1.300 121.725 120.400 0.042 0.000 2.310 421 D HA 0.011 4.651 4.640 0.000 0.000 0.212 421 D C 2.047 178.386 176.300 0.064 0.000 0.965 421 D CA 0.717 54.746 54.000 0.048 0.000 0.879 421 D CB -0.213 40.611 40.800 0.041 0.000 0.921 421 D HN 0.307 nan 8.370 nan 0.000 0.510 422 N N 0.256 119.003 118.700 0.079 0.000 2.567 422 N HA 0.057 4.797 4.740 0.000 0.000 0.195 422 N C -0.309 175.295 175.510 0.157 0.000 1.242 422 N CA 0.188 53.313 53.050 0.125 0.000 0.884 422 N CB 0.263 38.858 38.487 0.178 0.000 1.007 422 N HN 0.062 nan 8.380 nan 0.000 0.450 423 A N -0.067 122.818 122.820 0.108 0.000 2.414 423 A HA 0.623 4.943 4.320 0.000 0.000 0.306 423 A C -0.333 177.318 177.584 0.111 0.000 1.054 423 A CA -0.693 51.412 52.037 0.113 0.000 0.724 423 A CB 1.594 20.626 19.000 0.053 0.000 1.267 423 A HN -0.030 nan 8.150 nan 0.000 0.418 424 V N -0.225 119.762 119.914 0.122 0.000 2.769 424 V HA 0.867 4.987 4.120 0.000 0.000 0.312 424 V C -0.666 175.547 176.094 0.198 0.000 1.061 424 V CA -0.922 61.461 62.300 0.138 0.000 0.931 424 V CB 1.510 33.385 31.823 0.088 0.000 1.010 424 V HN 1.047 nan 8.190 nan 0.000 0.433 425 F N 3.962 123.960 119.950 0.080 0.000 2.404 425 F HA 0.752 5.279 4.527 -0.000 0.000 0.345 425 F C 1.210 177.077 175.800 0.111 0.000 1.110 425 F CA 0.006 58.071 58.000 0.108 0.000 1.130 425 F CB 1.755 40.817 39.000 0.103 0.000 1.129 425 F HN 0.874 nan 8.300 nan 0.000 0.500 426 A N 4.924 127.305 122.820 -0.732 0.000 1.902 426 A HA 0.237 4.557 4.320 0.000 0.000 0.217 426 A C 1.977 179.307 177.584 -0.423 0.000 1.181 426 A CA 1.530 53.314 52.037 -0.421 0.000 0.623 426 A CB -1.580 17.304 19.000 -0.194 0.000 0.818 426 A HN 1.752 nan 8.150 nan 0.000 0.443 427 G N -0.573 107.739 108.800 -0.814 0.000 2.622 427 G HA2 -0.376 3.584 3.960 0.000 0.000 0.307 427 G HA3 -0.376 3.584 3.960 0.000 0.000 0.307 427 G C 0.649 175.610 174.900 0.102 0.000 1.226 427 G CA 0.509 45.508 45.100 -0.168 0.000 0.997 427 G HN 0.443 nan 8.290 nan 0.000 0.551 428 E N 1.792 122.071 120.200 0.131 0.000 2.418 428 E HA -0.032 4.318 4.350 0.000 0.000 0.197 428 E C 1.338 177.973 176.600 0.058 0.000 1.026 428 E CA 0.859 57.360 56.400 0.169 0.000 0.862 428 E CB -0.177 29.584 29.700 0.101 0.000 0.799 428 E HN 0.526 nan 8.360 nan 0.000 0.518 429 N N 1.033 119.740 118.700 0.012 0.000 2.376 429 N HA 0.043 4.783 4.740 0.000 0.000 0.249 429 N C 1.048 176.505 175.510 -0.089 0.000 1.140 429 N CA -0.132 52.875 53.050 -0.072 0.000 0.870 429 N CB -0.135 38.339 38.487 -0.022 0.000 1.124 429 N HN 0.200 nan 8.380 nan 0.000 0.505 430 F N 0.366 120.337 119.950 0.036 0.000 2.171 430 F HA -0.103 4.424 4.527 0.000 0.000 0.300 430 F C 2.351 178.212 175.800 0.101 0.000 1.090 430 F CA 0.993 59.027 58.000 0.057 0.000 1.293 430 F CB -0.702 38.378 39.000 0.134 0.000 1.013 430 F HN 0.111 nan 8.300 nan 0.000 0.486 431 H N -0.452 118.195 119.070 -0.706 0.000 2.387 431 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 431 H C 0.595 175.740 175.328 -0.306 0.000 1.090 431 H CA 2.136 57.886 56.048 -0.496 0.000 1.332 431 H CB -0.437 28.884 29.762 -0.735 0.000 1.386 431 H HN 0.531 nan 8.280 nan 0.000 0.516 432 H N -1.054 117.906 119.070 -0.183 0.000 2.481 432 H HA 0.229 4.785 4.556 0.000 0.000 0.273 432 H C 1.777 177.047 175.328 -0.097 0.000 1.145 432 H CA 0.047 56.010 56.048 -0.142 0.000 0.964 432 H CB 0.672 30.379 29.762 -0.092 0.000 1.722 432 H HN 0.491 nan 8.280 nan 0.000 0.573 433 G N 1.244 110.066 108.800 0.037 0.000 2.597 433 G HA2 -0.417 3.543 3.960 0.000 0.000 0.222 433 G HA3 -0.417 3.543 3.960 0.000 0.000 0.222 433 G C 1.665 176.531 174.900 -0.057 0.000 1.135 433 G CA 1.556 46.666 45.100 0.018 0.000 0.759 433 G HN 0.629 nan 8.290 nan 0.000 0.595 434 D N 0.533 120.842 120.400 -0.151 0.000 2.219 434 D HA -0.080 4.560 4.640 0.000 0.000 0.205 434 D C 2.005 178.152 176.300 -0.256 0.000 0.970 434 D CA 1.020 54.801 54.000 -0.364 0.000 0.851 434 D CB -0.344 39.831 40.800 -1.042 0.000 0.943 434 D HN 0.369 nan 8.370 nan 0.000 0.488 435 K N -0.544 119.763 120.400 -0.154 0.000 2.361 435 K HA 0.104 4.424 4.320 0.000 0.000 0.196 435 K C 0.975 177.515 176.600 -0.100 0.000 1.039 435 K CA -0.572 55.631 56.287 -0.141 0.000 1.001 435 K CB 0.257 32.658 32.500 -0.165 0.000 0.795 435 K HN 0.034 nan 8.250 nan 0.000 0.495 436 L N 0.000 121.177 121.223 -0.076 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 436 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502