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 3c6e_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGMRcIGM SNRDFVEGVS GGSWVDIVLE HGScVTTMAK NKPTLDFELI DATA SEQUENCE KTEAKQPATL RKYcIEAKLT NTTTESRcPT QGEPSLNEEQ DKRFVcKHSM DATA SEQUENCE VDRGWGNGcG LFGKGGIVTc AMFRcKKNME GKVVQPENLE YTIVITPHSG DATA SEQUENCE EEHAXXXXXG KHGKEIKITP QSSITEAELT GYGTVTMEcS PRTXLDFXEM DATA SEQUENCE VLLQMENKAW LVHRQWFLDL PLPWLPGADT QGSNWIQKET LVTFKNPHAK DATA SEQUENCE KQDVVVLGSQ EGAMHTALTG ATEIQMSSGN LLFTGHLKcR LRMDKLQLKG DATA SEQUENCE MSYSMcTGKF KVVKEIAETQ HGTIVIRVQY XGDGSPcKIP FEIMDLEKRH DATA SEQUENCE VLGRLITVNP IVTEKDSPVN IEAEPPFGDS YIIIGVEPGQ LKLNWFKK 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.687 175.900 -0.355 0.000 1.272 -3 Y CA 0.000 57.817 58.100 -0.471 0.000 1.940 -3 Y CB 0.000 38.367 38.460 -0.156 0.000 1.050 -2 F N 1.601 121.292 119.950 -0.432 0.000 2.593 -2 F HA 0.666 5.196 4.527 0.006 0.000 0.320 -2 F C -0.197 175.659 175.800 0.092 0.000 1.060 -2 F CA -1.810 56.165 58.000 -0.042 0.000 0.940 -2 F CB 1.637 40.531 39.000 -0.177 0.000 1.268 -2 F HN 0.003 nan 8.300 nan 0.000 0.475 -1 Q N 1.676 121.680 119.800 0.339 0.000 2.286 -1 Q HA 0.441 4.785 4.340 0.005 0.000 0.265 -1 Q C 0.705 176.699 176.000 -0.010 0.000 1.080 -1 Q CA 1.142 56.976 55.803 0.051 0.000 0.906 -1 Q CB 0.182 28.920 28.738 -0.000 0.000 1.227 -1 Q HN 1.326 nan 8.270 nan 0.000 0.409 0 G N 3.578 112.253 108.800 -0.208 0.000 2.192 0 G HA2 -0.262 3.702 3.960 0.005 0.000 0.193 0 G HA3 -0.262 3.702 3.960 0.005 0.000 0.193 0 G C 0.434 175.153 174.900 -0.302 0.000 0.999 0 G CA 0.267 45.238 45.100 -0.215 0.000 0.659 0 G HN 0.679 nan 8.290 nan 0.000 0.503 1 M N 0.285 119.404 119.600 -0.801 0.000 2.200 1 M HA 0.154 4.638 4.480 0.005 0.000 0.265 1 M C 2.425 178.478 176.300 -0.411 0.000 1.066 1 M CA 2.044 56.744 55.300 -1.001 0.000 1.127 1 M CB -0.181 31.435 32.600 -1.640 0.000 1.379 1 M HN 0.344 nan 8.290 nan 0.000 0.420 2 R N -0.371 119.944 120.500 -0.307 0.000 2.096 2 R HA -0.254 4.089 4.340 0.005 0.000 0.240 2 R C 2.399 178.633 176.300 -0.110 0.000 1.139 2 R CA 2.325 58.320 56.100 -0.174 0.000 0.952 2 R CB -0.933 29.279 30.300 -0.147 0.000 0.854 2 R HN 0.613 nan 8.270 nan 0.000 0.436 3 c N 0.121 118.664 118.600 -0.095 0.000 2.435 3 c HA 0.058 4.632 4.570 0.005 0.000 0.279 3 c C 2.507 176.578 174.090 -0.031 0.000 1.321 3 c CA 0.309 56.592 56.329 -0.076 0.000 1.752 3 c CB -0.875 41.573 42.510 -0.104 0.000 1.959 3 c HN 0.592 nan 8.230 nan 0.000 0.500 4 I N 0.850 121.438 120.570 0.030 0.000 2.394 4 I HA -0.049 4.124 4.170 0.005 0.000 0.251 4 I C 2.534 178.751 176.117 0.166 0.000 1.136 4 I CA 1.648 63.032 61.300 0.139 0.000 1.425 4 I CB -0.663 37.445 38.000 0.179 0.000 1.079 4 I HN 0.505 nan 8.210 nan 0.000 0.425 5 G N 0.430 109.260 108.800 0.051 0.000 2.920 5 G HA2 0.105 4.069 3.960 0.005 0.000 0.208 5 G HA3 0.105 4.069 3.960 0.005 0.000 0.208 5 G C 0.773 175.713 174.900 0.066 0.000 1.159 5 G CA -0.214 44.912 45.100 0.043 0.000 0.784 5 G HN 0.143 nan 8.290 nan 0.000 0.535 6 M N 1.119 120.776 119.600 0.095 0.000 2.249 6 M HA 0.183 4.666 4.480 0.005 0.000 0.351 6 M C 1.676 178.088 176.300 0.186 0.000 1.180 6 M CA -0.357 54.997 55.300 0.089 0.000 1.127 6 M CB 1.887 34.506 32.600 0.031 0.000 1.546 6 M HN 0.152 nan 8.290 nan 0.000 0.461 7 S N 1.174 116.948 115.700 0.124 0.000 2.395 7 S HA 0.029 4.503 4.470 0.005 0.000 0.225 7 S C 0.641 175.357 174.600 0.192 0.000 1.027 7 S CA 0.492 58.773 58.200 0.136 0.000 0.965 7 S CB -0.142 63.096 63.200 0.063 0.000 0.812 7 S HN 0.697 nan 8.310 nan 0.000 0.482 8 N N 2.596 121.365 118.700 0.115 0.000 2.521 8 N HA 0.304 5.048 4.740 0.005 0.000 0.236 8 N C -0.739 174.785 175.510 0.022 0.000 1.067 8 N CA 0.100 53.197 53.050 0.077 0.000 0.939 8 N CB 0.795 39.308 38.487 0.044 0.000 1.201 8 N HN 0.440 nan 8.380 nan 0.000 0.511 9 R N 1.702 122.201 120.500 -0.001 0.000 2.514 9 R HA 0.255 4.598 4.340 0.005 0.000 0.296 9 R C -1.632 174.540 176.300 -0.214 0.000 1.012 9 R CA -0.579 55.390 56.100 -0.219 0.000 0.897 9 R CB 1.243 31.221 30.300 -0.535 0.000 1.184 9 R HN 0.199 nan 8.270 nan 0.000 0.440 10 D N 3.585 123.844 120.400 -0.236 0.000 2.163 10 D HA 0.270 4.913 4.640 0.005 0.000 0.248 10 D C -0.932 175.183 176.300 -0.308 0.000 1.035 10 D CA 0.095 54.011 54.000 -0.141 0.000 0.872 10 D CB 1.079 41.834 40.800 -0.075 0.000 1.183 10 D HN 0.310 nan 8.370 nan 0.000 0.445 11 F N 1.138 121.043 119.950 -0.076 0.000 2.402 11 F HA 0.342 4.872 4.527 0.006 0.000 0.355 11 F C 0.195 175.962 175.800 -0.055 0.000 1.123 11 F CA -0.672 57.279 58.000 -0.080 0.000 1.021 11 F CB 1.410 40.363 39.000 -0.078 0.000 1.160 11 F HN -0.096 nan 8.300 nan 0.000 0.451 12 V N 2.880 122.832 119.914 0.063 0.000 2.769 12 V HA 0.566 4.689 4.120 0.005 0.000 0.312 12 V C -0.687 175.428 176.094 0.036 0.000 1.061 12 V CA -0.852 61.468 62.300 0.034 0.000 0.931 12 V CB 2.119 33.929 31.823 -0.022 0.000 1.010 12 V HN 0.734 nan 8.190 nan 0.000 0.433 13 E N 1.203 121.420 120.200 0.028 0.000 2.343 13 E HA 0.587 4.940 4.350 0.005 0.000 0.278 13 E C -0.369 176.238 176.600 0.013 0.000 0.910 13 E CA -0.664 55.749 56.400 0.021 0.000 0.757 13 E CB 2.166 31.881 29.700 0.026 0.000 1.218 13 E HN 0.885 nan 8.360 nan 0.000 0.435 14 G N 1.451 110.255 108.800 0.007 0.000 2.355 14 G HA2 0.163 4.126 3.960 0.005 0.000 0.276 14 G HA3 0.163 4.126 3.960 0.005 0.000 0.276 14 G C 0.469 175.373 174.900 0.006 0.000 1.198 14 G CA -0.420 44.684 45.100 0.007 0.000 0.876 14 G HN 0.389 nan 8.290 nan 0.000 0.478 15 V N 2.194 122.114 119.914 0.010 0.000 3.573 15 V HA 0.176 4.299 4.120 0.005 0.000 0.270 15 V C 1.226 177.323 176.094 0.006 0.000 1.221 15 V CA 1.469 63.774 62.300 0.008 0.000 1.163 15 V CB -0.340 31.489 31.823 0.010 0.000 0.847 15 V HN 0.644 nan 8.190 nan 0.000 0.468 16 S N -1.402 114.300 115.700 0.004 0.000 2.971 16 S HA 0.815 5.289 4.470 0.005 0.000 0.320 16 S C -0.126 174.467 174.600 -0.012 0.000 1.111 16 S CA -0.078 58.122 58.200 -0.000 0.000 0.870 16 S CB 1.872 65.076 63.200 0.006 0.000 1.331 16 S HN 0.474 nan 8.310 nan 0.000 0.635 17 G N -1.058 107.731 108.800 -0.020 0.000 2.666 17 G HA2 0.525 4.488 3.960 0.005 0.000 0.303 17 G HA3 0.525 4.488 3.960 0.005 0.000 0.303 17 G C 0.605 175.474 174.900 -0.053 0.000 1.412 17 G CA 0.110 45.190 45.100 -0.032 0.000 0.979 17 G HN 1.726 nan 8.290 nan 0.000 0.507 18 G N 0.946 109.697 108.800 -0.082 0.000 2.184 18 G HA2 -0.164 3.799 3.960 0.005 0.000 0.264 18 G HA3 -0.164 3.799 3.960 0.005 0.000 0.264 18 G C 0.998 175.786 174.900 -0.186 0.000 0.975 18 G CA 1.113 46.136 45.100 -0.130 0.000 0.642 18 G HN 2.002 nan 8.290 nan 0.000 0.536 19 S N -0.926 114.700 115.700 -0.122 0.000 2.634 19 S HA 0.601 5.075 4.470 0.005 0.000 0.261 19 S C 0.118 174.637 174.600 -0.135 0.000 1.271 19 S CA -0.321 57.826 58.200 -0.089 0.000 0.985 19 S CB 0.946 64.151 63.200 0.009 0.000 0.968 19 S HN 0.473 nan 8.310 nan 0.000 0.568 20 W N -0.054 121.231 121.300 -0.025 0.000 2.313 20 W HA 0.577 5.240 4.660 0.005 0.000 0.328 20 W C -0.744 175.748 176.519 -0.044 0.000 1.197 20 W CA -0.670 56.653 57.345 -0.036 0.000 1.235 20 W CB 1.063 30.500 29.460 -0.040 0.000 1.158 20 W HN 0.445 nan 8.180 nan 0.000 0.578 21 V N 3.370 123.405 119.914 0.201 0.000 2.540 21 V HA 0.259 4.382 4.120 0.005 0.000 0.302 21 V C -0.344 175.776 176.094 0.042 0.000 1.035 21 V CA -1.062 61.286 62.300 0.079 0.000 0.873 21 V CB 1.506 33.340 31.823 0.018 0.000 0.992 21 V HN 0.391 nan 8.190 nan 0.000 0.428 22 D N 4.489 124.890 120.400 0.002 0.000 2.225 22 D HA 0.684 5.328 4.640 0.005 0.000 0.249 22 D C -0.240 176.011 176.300 -0.082 0.000 1.052 22 D CA 0.073 54.045 54.000 -0.046 0.000 0.909 22 D CB 2.482 43.255 40.800 -0.045 0.000 1.186 22 D HN 0.632 nan 8.370 nan 0.000 0.431 23 I N -2.481 118.015 120.570 -0.124 0.000 3.006 23 I HA 0.557 4.730 4.170 0.005 0.000 0.306 23 I C -1.437 174.606 176.117 -0.124 0.000 1.250 23 I CA -1.027 60.188 61.300 -0.142 0.000 0.996 23 I CB 2.239 40.094 38.000 -0.241 0.000 1.261 23 I HN -0.029 nan 8.210 nan 0.000 0.442 24 V N 5.126 124.984 119.914 -0.094 0.000 2.409 24 V HA 0.480 4.603 4.120 0.005 0.000 0.291 24 V C -0.129 175.930 176.094 -0.060 0.000 1.020 24 V CA -0.446 61.816 62.300 -0.064 0.000 0.848 24 V CB 1.654 33.459 31.823 -0.030 0.000 0.990 24 V HN 0.506 nan 8.190 nan 0.000 0.430 25 L N 4.455 125.644 121.223 -0.057 0.000 2.295 25 L HA 0.703 5.046 4.340 0.005 0.000 0.285 25 L C -0.339 176.515 176.870 -0.027 0.000 1.035 25 L CA -0.391 54.419 54.840 -0.050 0.000 0.806 25 L CB 1.860 43.882 42.059 -0.060 0.000 1.214 25 L HN 0.574 nan 8.230 nan 0.000 0.426 26 E N 0.797 120.974 120.200 -0.037 0.000 2.367 26 E HA 0.343 4.696 4.350 0.005 0.000 0.273 26 E C -0.972 175.596 176.600 -0.054 0.000 0.903 26 E CA -0.646 55.739 56.400 -0.026 0.000 0.764 26 E CB 1.436 31.148 29.700 0.019 0.000 1.252 26 E HN 0.333 nan 8.360 nan 0.000 0.446 27 H N 1.275 120.305 119.070 -0.067 0.000 2.886 27 H HA 0.265 4.825 4.556 0.006 0.000 0.329 27 H C 0.894 176.205 175.328 -0.028 0.000 1.044 27 H CA 1.704 57.726 56.048 -0.043 0.000 1.456 27 H CB 1.050 30.776 29.762 -0.060 0.000 1.464 27 H HN 0.835 nan 8.280 nan 0.000 0.573 28 G N 3.291 112.132 108.800 0.068 0.000 2.176 28 G HA2 -0.259 3.704 3.960 0.005 0.000 0.253 28 G HA3 -0.259 3.704 3.960 0.005 0.000 0.253 28 G C 0.059 174.968 174.900 0.016 0.000 0.979 28 G CA 0.338 45.464 45.100 0.043 0.000 0.641 28 G HN 0.607 nan 8.290 nan 0.000 0.530 29 S N -1.029 114.669 115.700 -0.003 0.000 2.709 29 S HA 0.847 5.320 4.470 0.005 0.000 0.302 29 S C 0.113 174.687 174.600 -0.044 0.000 1.127 29 S CA -0.134 58.056 58.200 -0.017 0.000 0.905 29 S CB 2.493 65.687 63.200 -0.010 0.000 1.151 29 S HN 1.577 nan 8.310 nan 0.000 0.510 30 c N -0.461 118.098 118.600 -0.069 0.000 3.173 30 c HA 0.940 5.513 4.570 0.005 0.000 0.310 30 c C -1.154 172.858 174.090 -0.130 0.000 1.306 30 c CA -0.729 55.548 56.329 -0.087 0.000 1.426 30 c CB 0.294 42.740 42.510 -0.108 0.000 1.800 30 c HN 0.581 nan 8.230 nan 0.000 0.470 31 V N 1.437 121.295 119.914 -0.094 0.000 2.588 31 V HA 0.627 4.750 4.120 0.005 0.000 0.304 31 V C 0.022 176.038 176.094 -0.130 0.000 1.042 31 V CA 0.053 62.272 62.300 -0.135 0.000 0.877 31 V CB 2.053 33.827 31.823 -0.081 0.000 0.996 31 V HN 1.042 nan 8.190 nan 0.000 0.425 32 T N 3.462 117.817 114.554 -0.331 0.000 2.758 32 T HA 0.542 4.895 4.350 0.005 0.000 0.285 32 T C 0.115 174.712 174.700 -0.172 0.000 0.981 32 T CA -0.337 61.558 62.100 -0.341 0.000 0.965 32 T CB 1.117 69.561 68.868 -0.706 0.000 0.927 32 T HN 0.925 nan 8.240 nan 0.000 0.448 33 T N 2.032 116.568 114.554 -0.031 0.000 2.895 33 T HA 0.832 5.185 4.350 0.005 0.000 0.283 33 T C -0.329 174.373 174.700 0.002 0.000 1.014 33 T CA -0.968 61.142 62.100 0.016 0.000 1.037 33 T CB 1.029 69.951 68.868 0.090 0.000 1.006 33 T HN 0.461 nan 8.240 nan 0.000 0.468 34 M N 1.439 121.048 119.600 0.015 0.000 2.550 34 M HA 0.781 5.264 4.480 0.005 0.000 0.292 34 M C -0.927 175.376 176.300 0.005 0.000 1.221 34 M CA -0.960 54.345 55.300 0.007 0.000 0.873 34 M CB 2.764 35.377 32.600 0.022 0.000 1.727 34 M HN 1.024 nan 8.290 nan 0.000 0.459 35 A N 1.090 123.908 122.820 -0.003 0.000 2.605 35 A HA 0.625 4.948 4.320 0.005 0.000 0.294 35 A C -1.419 176.161 177.584 -0.007 0.000 1.062 35 A CA -0.850 51.184 52.037 -0.005 0.000 0.682 35 A CB 1.647 20.642 19.000 -0.010 0.000 1.278 35 A HN 0.638 nan 8.150 nan 0.000 0.410 36 K N 2.019 122.416 120.400 -0.006 0.000 2.472 36 K HA 0.008 4.332 4.320 0.005 0.000 0.280 36 K C 0.048 176.646 176.600 -0.004 0.000 1.028 36 K CA 0.671 56.955 56.287 -0.004 0.000 1.045 36 K CB -0.181 32.316 32.500 -0.003 0.000 0.902 36 K HN 0.750 nan 8.250 nan 0.000 0.478 37 N N 1.753 120.452 118.700 -0.002 0.000 2.714 37 N HA -0.222 4.521 4.740 0.005 0.000 0.250 37 N C -0.910 174.602 175.510 0.003 0.000 1.117 37 N CA 1.126 54.177 53.050 0.002 0.000 0.719 37 N CB -0.480 38.008 38.487 0.003 0.000 1.081 37 N HN 0.430 nan 8.380 nan 0.000 0.557 38 K N 0.072 120.471 120.400 -0.002 0.000 2.426 38 K HA 0.547 4.871 4.320 0.005 0.000 0.251 38 K C -2.301 174.289 176.600 -0.017 0.000 0.941 38 K CA -1.710 54.575 56.287 -0.003 0.000 0.808 38 K CB 2.059 34.552 32.500 -0.011 0.000 1.265 38 K HN -0.178 nan 8.250 nan 0.000 0.432 39 P HA 0.131 nan 4.420 nan 0.000 0.274 39 P C -0.674 176.564 177.300 -0.103 0.000 1.237 39 P CA -0.334 62.711 63.100 -0.092 0.000 0.793 39 P CB 0.597 32.156 31.700 -0.234 0.000 0.977 40 T N 2.432 116.931 114.554 -0.091 0.000 2.856 40 T HA 0.388 4.742 4.350 0.005 0.000 0.292 40 T C 0.047 174.678 174.700 -0.115 0.000 0.980 40 T CA 0.050 62.105 62.100 -0.076 0.000 1.091 40 T CB 0.028 68.866 68.868 -0.049 0.000 0.936 40 T HN 0.147 nan 8.240 nan 0.000 0.503 41 L N 3.110 124.260 121.223 -0.121 0.000 2.341 41 L HA 0.584 4.927 4.340 0.005 0.000 0.267 41 L C -0.234 176.510 176.870 -0.210 0.000 1.009 41 L CA -0.751 53.964 54.840 -0.208 0.000 0.819 41 L CB 1.936 43.844 42.059 -0.251 0.000 1.323 41 L HN 0.528 nan 8.230 nan 0.000 0.425 42 D N 1.133 121.343 120.400 -0.317 0.000 2.375 42 D HA 0.551 5.194 4.640 0.005 0.000 0.247 42 D C -1.137 174.921 176.300 -0.404 0.000 1.061 42 D CA 0.189 54.044 54.000 -0.242 0.000 0.834 42 D CB 1.457 42.167 40.800 -0.151 0.000 1.247 42 D HN 0.085 nan 8.370 nan 0.000 0.489 43 F N 0.901 120.766 119.950 -0.141 0.000 2.507 43 F HA 0.376 4.906 4.527 0.005 0.000 0.325 43 F C 0.436 176.164 175.800 -0.120 0.000 1.116 43 F CA -0.742 57.189 58.000 -0.116 0.000 0.930 43 F CB 2.109 41.047 39.000 -0.104 0.000 1.146 43 F HN 0.107 nan 8.300 nan 0.000 0.447 44 E N 3.081 123.313 120.200 0.052 0.000 2.290 44 E HA 0.427 4.780 4.350 0.005 0.000 0.274 44 E C -1.996 174.583 176.600 -0.035 0.000 0.889 44 E CA -1.048 55.342 56.400 -0.017 0.000 0.760 44 E CB 2.111 31.773 29.700 -0.062 0.000 1.206 44 E HN 0.565 nan 8.360 nan 0.000 0.419 45 L N 7.278 128.442 121.223 -0.098 0.000 2.268 45 L HA 0.328 4.671 4.340 0.005 0.000 0.289 45 L C 0.282 176.970 176.870 -0.303 0.000 1.064 45 L CA 0.236 54.975 54.840 -0.168 0.000 0.824 45 L CB 0.463 42.393 42.059 -0.216 0.000 1.202 45 L HN 0.771 nan 8.230 nan 0.000 0.433 46 I N 0.996 121.474 120.570 -0.152 0.000 3.081 46 I HA 0.312 4.486 4.170 0.005 0.000 0.274 46 I C 0.515 176.659 176.117 0.045 0.000 1.178 46 I CA -0.012 61.243 61.300 -0.075 0.000 1.460 46 I CB 0.055 38.052 38.000 -0.005 0.000 1.137 46 I HN 0.547 nan 8.210 nan 0.000 0.443 47 K N 0.837 121.274 120.400 0.061 0.000 2.469 47 K HA 0.531 4.854 4.320 0.005 0.000 0.254 47 K C -1.381 175.299 176.600 0.134 0.000 0.939 47 K CA -0.504 55.879 56.287 0.161 0.000 0.812 47 K CB 2.425 34.974 32.500 0.082 0.000 1.301 47 K HN -0.035 nan 8.250 nan 0.000 0.433 48 T N 3.172 117.808 114.554 0.137 0.000 3.078 48 T HA 0.223 4.576 4.350 0.005 0.000 0.328 48 T C -1.681 173.030 174.700 0.017 0.000 0.987 48 T CA -0.755 61.310 62.100 -0.059 0.000 1.049 48 T CB 0.659 69.523 68.868 -0.006 0.000 1.011 48 T HN 0.680 nan 8.240 nan 0.000 0.463 49 E N 1.672 121.852 120.200 -0.033 0.000 2.340 49 E HA 0.808 5.161 4.350 0.005 0.000 0.273 49 E C -1.003 175.603 176.600 0.010 0.000 0.891 49 E CA -1.415 55.027 56.400 0.071 0.000 0.757 49 E CB 1.854 31.573 29.700 0.031 0.000 1.231 49 E HN 0.459 nan 8.360 nan 0.000 0.439 50 A N 2.680 125.556 122.820 0.092 0.000 2.301 50 A HA 0.386 4.709 4.320 0.005 0.000 0.298 50 A C -0.492 177.086 177.584 -0.011 0.000 1.185 50 A CA -0.663 51.359 52.037 -0.026 0.000 0.830 50 A CB 0.446 19.421 19.000 -0.043 0.000 1.112 50 A HN 0.522 nan 8.150 nan 0.000 0.508 51 K N 1.991 122.371 120.400 -0.034 0.000 2.235 51 K HA 0.318 4.641 4.320 0.005 0.000 0.266 51 K C -0.569 176.016 176.600 -0.025 0.000 0.980 51 K CA -0.449 55.826 56.287 -0.020 0.000 0.849 51 K CB 1.150 33.642 32.500 -0.014 0.000 1.098 51 K HN 0.817 nan 8.250 nan 0.000 0.445 52 Q N 1.453 121.244 119.800 -0.016 0.000 2.437 52 Q HA -0.169 4.174 4.340 0.005 0.000 0.354 52 Q C -2.131 173.854 176.000 -0.025 0.000 1.402 52 Q CA -0.095 55.700 55.803 -0.014 0.000 1.020 52 Q CB -1.287 27.445 28.738 -0.010 0.000 1.220 52 Q HN 0.449 nan 8.270 nan 0.000 0.368 53 P HA 0.252 nan 4.420 nan 0.000 0.278 53 P C -0.433 176.847 177.300 -0.034 0.000 1.238 53 P CA -0.160 62.908 63.100 -0.053 0.000 0.794 53 P CB 0.855 32.510 31.700 -0.075 0.000 0.955 54 A N 2.845 125.643 122.820 -0.036 0.000 2.566 54 A HA 0.173 4.496 4.320 0.005 0.000 0.245 54 A C 0.537 178.113 177.584 -0.014 0.000 1.056 54 A CA 0.426 52.451 52.037 -0.020 0.000 0.757 54 A CB -0.869 18.120 19.000 -0.018 0.000 0.979 54 A HN 0.530 nan 8.150 nan 0.000 0.508 55 T N 4.212 118.767 114.554 0.002 0.000 2.761 55 T HA 0.258 4.611 4.350 0.005 0.000 0.296 55 T C 1.361 176.076 174.700 0.026 0.000 0.934 55 T CA -0.137 61.972 62.100 0.016 0.000 1.091 55 T CB 0.767 69.654 68.868 0.032 0.000 0.896 55 T HN 0.586 nan 8.240 nan 0.000 0.515 56 L N 3.192 124.433 121.223 0.030 0.000 2.071 56 L HA 0.341 4.684 4.340 0.005 0.000 0.201 56 L C 1.024 177.951 176.870 0.096 0.000 1.076 56 L CA 0.977 55.854 54.840 0.061 0.000 0.755 56 L CB 0.180 42.276 42.059 0.062 0.000 0.915 56 L HN 0.458 nan 8.230 nan 0.000 0.445 57 R N -0.029 120.574 120.500 0.172 0.000 2.566 57 R HA 0.282 4.625 4.340 0.005 0.000 0.271 57 R C -1.447 174.895 176.300 0.070 0.000 1.071 57 R CA -0.671 55.459 56.100 0.049 0.000 0.915 57 R CB 1.465 31.604 30.300 -0.269 0.000 1.228 57 R HN -0.066 nan 8.270 nan 0.000 0.449 58 K N 3.184 123.623 120.400 0.064 0.000 2.240 58 K HA 0.280 4.603 4.320 0.005 0.000 0.271 58 K C -1.388 175.404 176.600 0.320 0.000 1.018 58 K CA -0.457 55.949 56.287 0.199 0.000 0.874 58 K CB 1.057 33.682 32.500 0.210 0.000 1.098 58 K HN 0.351 nan 8.250 nan 0.000 0.458 59 Y N 1.188 121.737 120.300 0.415 0.000 2.341 59 Y HA 0.165 4.724 4.550 0.014 0.000 0.337 59 Y C 0.313 176.335 175.900 0.203 0.000 1.014 59 Y CA -1.076 57.224 58.100 0.333 0.000 1.111 59 Y CB 1.269 39.799 38.460 0.116 0.000 1.194 59 Y HN 0.560 nan 8.280 nan 0.000 0.462 60 c N 6.635 125.325 118.600 0.150 0.000 2.514 60 c HA 0.458 5.032 4.570 0.005 0.000 0.392 60 c C 1.420 175.464 174.090 -0.078 0.000 1.294 60 c CA -0.467 55.701 56.329 -0.269 0.000 1.957 60 c CB -1.624 40.331 42.510 -0.925 0.000 2.541 60 c HN 0.925 nan 8.230 nan 0.000 0.569 61 I N 1.535 122.065 120.570 -0.067 0.000 4.154 61 I HA 0.464 4.637 4.170 0.005 0.000 0.334 61 I C 0.039 176.107 176.117 -0.081 0.000 1.371 61 I CA 0.085 61.353 61.300 -0.054 0.000 1.110 61 I CB -0.266 37.722 38.000 -0.020 0.000 1.085 61 I HN 0.747 nan 8.210 nan 0.000 0.398 62 E N 1.764 121.888 120.200 -0.126 0.000 2.397 62 E HA 0.745 5.098 4.350 0.005 0.000 0.293 62 E C -1.772 174.678 176.600 -0.250 0.000 0.930 62 E CA -0.588 55.722 56.400 -0.150 0.000 0.793 62 E CB 2.263 31.905 29.700 -0.096 0.000 1.259 62 E HN 0.319 nan 8.360 nan 0.000 0.406 63 A N 3.779 126.401 122.820 -0.330 0.000 2.564 63 A HA 0.798 5.121 4.320 0.005 0.000 0.288 63 A C -1.489 175.833 177.584 -0.436 0.000 1.164 63 A CA -0.801 50.918 52.037 -0.530 0.000 0.712 63 A CB 2.062 20.404 19.000 -1.096 0.000 1.303 63 A HN 0.521 nan 8.150 nan 0.000 0.418 64 K N -0.020 120.098 120.400 -0.470 0.000 2.444 64 K HA 0.819 5.142 4.320 0.005 0.000 0.252 64 K C -1.787 174.604 176.600 -0.349 0.000 0.993 64 K CA -0.630 55.464 56.287 -0.322 0.000 0.847 64 K CB 1.559 33.930 32.500 -0.215 0.000 1.340 64 K HN 0.641 nan 8.250 nan 0.000 0.446 65 L N 1.797 122.879 121.223 -0.235 0.000 2.362 65 L HA 0.572 4.915 4.340 0.005 0.000 0.271 65 L C -0.303 176.490 176.870 -0.129 0.000 1.002 65 L CA -0.812 53.916 54.840 -0.186 0.000 0.818 65 L CB 2.130 44.094 42.059 -0.159 0.000 1.298 65 L HN 0.940 nan 8.230 nan 0.000 0.420 66 T N -2.513 111.974 114.554 -0.110 0.000 2.812 66 T HA 0.379 4.732 4.350 0.005 0.000 0.294 66 T C -0.263 174.424 174.700 -0.022 0.000 1.159 66 T CA -0.891 61.168 62.100 -0.068 0.000 1.008 66 T CB 1.411 70.234 68.868 -0.073 0.000 1.289 66 T HN 0.479 nan 8.240 nan 0.000 0.514 67 N N 1.165 119.879 118.700 0.023 0.000 2.691 67 N HA -0.124 4.619 4.740 0.005 0.000 0.277 67 N C -0.525 175.073 175.510 0.146 0.000 1.029 67 N CA 0.919 54.025 53.050 0.094 0.000 0.798 67 N CB -1.137 37.444 38.487 0.157 0.000 0.922 67 N HN 0.792 nan 8.380 nan 0.000 0.562 68 T N 1.214 115.820 114.554 0.086 0.000 2.794 68 T HA 0.374 4.728 4.350 0.005 0.000 0.296 68 T C 0.668 175.424 174.700 0.092 0.000 0.949 68 T CA -0.010 62.146 62.100 0.093 0.000 1.101 68 T CB 0.933 69.822 68.868 0.035 0.000 0.905 68 T HN 0.156 nan 8.240 nan 0.000 0.516 69 T N 3.100 117.718 114.554 0.106 0.000 2.861 69 T HA 0.572 4.925 4.350 0.005 0.000 0.287 69 T C -0.205 174.526 174.700 0.052 0.000 1.003 69 T CA -0.689 61.450 62.100 0.066 0.000 0.977 69 T CB 1.770 70.665 68.868 0.046 0.000 0.996 69 T HN 0.476 nan 8.240 nan 0.000 0.448 70 T N 2.469 117.046 114.554 0.038 0.000 2.863 70 T HA 0.672 5.025 4.350 0.005 0.000 0.285 70 T C -0.840 173.867 174.700 0.012 0.000 1.009 70 T CA -0.720 61.398 62.100 0.030 0.000 0.989 70 T CB 1.966 70.862 68.868 0.047 0.000 1.004 70 T HN 0.690 nan 8.240 nan 0.000 0.455 71 E N 1.446 121.645 120.200 -0.001 0.000 2.292 71 E HA 0.656 5.009 4.350 0.005 0.000 0.272 71 E C -1.310 175.290 176.600 0.000 0.000 0.881 71 E CA -0.644 55.754 56.400 -0.003 0.000 0.754 71 E CB 1.437 31.129 29.700 -0.013 0.000 1.201 71 E HN 0.655 nan 8.360 nan 0.000 0.425 72 S N 3.298 119.003 115.700 0.008 0.000 2.537 72 S HA 0.726 5.199 4.470 0.005 0.000 0.270 72 S C -0.807 173.801 174.600 0.013 0.000 1.142 72 S CA -1.139 57.069 58.200 0.013 0.000 0.870 72 S CB 1.455 64.665 63.200 0.016 0.000 1.112 72 S HN 0.534 nan 8.310 nan 0.000 0.466 73 R N 0.203 120.713 120.500 0.016 0.000 2.873 73 R HA 0.690 5.033 4.340 0.005 0.000 0.264 73 R C -0.548 175.757 176.300 0.008 0.000 1.026 73 R CA -0.799 55.308 56.100 0.012 0.000 1.002 73 R CB 1.364 31.672 30.300 0.015 0.000 1.174 73 R HN 0.744 nan 8.270 nan 0.000 0.488 74 c N 1.797 120.399 118.600 0.004 0.000 2.649 74 c HA 0.233 4.806 4.570 0.005 0.000 0.377 74 c C -1.923 172.171 174.090 0.006 0.000 1.321 74 c CA -0.954 55.375 56.329 0.000 0.000 2.368 74 c CB -0.112 42.398 42.510 -0.000 0.000 2.597 74 c HN 0.498 nan 8.230 nan 0.000 0.678 75 P HA 0.189 nan 4.420 nan 0.000 0.268 75 P C 0.495 177.806 177.300 0.018 0.000 1.205 75 P CA 1.238 64.347 63.100 0.015 0.000 0.771 75 P CB 0.465 32.179 31.700 0.022 0.000 0.858 76 T N 0.620 115.183 114.554 0.016 0.000 6.475 76 T HA -0.173 4.180 4.350 0.005 0.000 0.281 76 T C 0.534 175.240 174.700 0.010 0.000 2.171 76 T CA 1.099 63.208 62.100 0.015 0.000 3.662 76 T CB -1.585 67.296 68.868 0.020 0.000 1.033 76 T HN 0.631 nan 8.240 nan 0.000 0.917 77 Q N 1.333 121.139 119.800 0.009 0.000 2.237 77 Q HA 0.494 4.837 4.340 0.005 0.000 0.252 77 Q C 1.058 177.061 176.000 0.005 0.000 0.877 77 Q CA 0.142 55.949 55.803 0.007 0.000 1.011 77 Q CB 0.930 29.672 28.738 0.007 0.000 1.118 77 Q HN 0.747 nan 8.270 nan 0.000 0.458 78 G N 1.432 110.234 108.800 0.003 0.000 2.804 78 G HA2 -0.235 3.728 3.960 0.005 0.000 0.230 78 G HA3 -0.235 3.728 3.960 0.005 0.000 0.230 78 G C -0.640 174.263 174.900 0.005 0.000 1.386 78 G CA -0.825 44.275 45.100 -0.002 0.000 0.875 78 G HN 0.282 nan 8.290 nan 0.000 0.557 79 E N 1.896 122.094 120.200 -0.004 0.000 2.257 79 E HA 0.320 4.674 4.350 0.005 0.000 0.278 79 E C -1.301 175.329 176.600 0.050 0.000 1.049 79 E CA -1.085 55.324 56.400 0.014 0.000 0.876 79 E CB 1.159 30.823 29.700 -0.060 0.000 1.035 79 E HN 0.453 nan 8.360 nan 0.000 0.419 80 P HA 0.172 nan 4.420 nan 0.000 0.274 80 P C -0.545 176.830 177.300 0.126 0.000 1.256 80 P CA -0.393 62.752 63.100 0.075 0.000 0.795 80 P CB 1.027 32.757 31.700 0.051 0.000 1.038 81 S N -0.707 115.032 115.700 0.066 0.000 2.570 81 S HA 0.611 5.084 4.470 0.005 0.000 0.270 81 S C -0.855 173.747 174.600 0.003 0.000 1.149 81 S CA -0.593 57.645 58.200 0.063 0.000 0.837 81 S CB 1.105 64.338 63.200 0.054 0.000 1.124 81 S HN 0.318 nan 8.310 nan 0.000 0.465 82 L N 2.082 123.292 121.223 -0.023 0.000 2.408 82 L HA 0.491 4.834 4.340 0.005 0.000 0.268 82 L C 1.221 178.041 176.870 -0.083 0.000 0.986 82 L CA -0.764 54.038 54.840 -0.065 0.000 0.820 82 L CB 1.865 43.865 42.059 -0.098 0.000 1.303 82 L HN 0.906 nan 8.230 nan 0.000 0.411 83 N N 1.222 119.867 118.700 -0.091 0.000 2.223 83 N HA -0.201 4.542 4.740 0.005 0.000 0.185 83 N C 0.762 176.179 175.510 -0.155 0.000 1.016 83 N CA 0.924 53.918 53.050 -0.093 0.000 0.863 83 N CB 0.045 38.489 38.487 -0.072 0.000 0.983 83 N HN 0.712 nan 8.380 nan 0.000 0.429 84 E N 1.313 121.347 120.200 -0.277 0.000 2.463 84 E HA -0.202 4.151 4.350 0.005 0.000 0.201 84 E C 1.151 177.521 176.600 -0.384 0.000 1.045 84 E CA 0.712 56.792 56.400 -0.533 0.000 0.872 84 E CB -0.258 28.773 29.700 -1.115 0.000 0.797 84 E HN 0.623 nan 8.360 nan 0.000 0.538 85 E N 0.493 120.577 120.200 -0.194 0.000 2.516 85 E HA -0.102 4.252 4.350 0.005 0.000 0.199 85 E C 1.332 177.913 176.600 -0.031 0.000 1.069 85 E CA 0.301 56.656 56.400 -0.076 0.000 0.876 85 E CB 0.266 29.950 29.700 -0.027 0.000 0.843 85 E HN 0.139 nan 8.360 nan 0.000 0.530 86 Q N 0.124 119.892 119.800 -0.052 0.000 2.246 86 Q HA 0.040 4.383 4.340 0.005 0.000 0.222 86 Q C -0.351 175.651 176.000 0.004 0.000 0.851 86 Q CA 0.124 55.916 55.803 -0.019 0.000 0.945 86 Q CB 0.786 29.509 28.738 -0.024 0.000 1.122 86 Q HN 0.146 nan 8.270 nan 0.000 0.508 87 D N 1.289 121.696 120.400 0.012 0.000 2.347 87 D HA 0.048 4.691 4.640 0.005 0.000 0.235 87 D C 0.665 177.086 176.300 0.202 0.000 1.149 87 D CA -0.133 53.937 54.000 0.118 0.000 0.850 87 D CB 0.940 41.843 40.800 0.172 0.000 1.061 87 D HN -0.248 nan 8.370 nan 0.000 0.487 88 K N 3.026 123.500 120.400 0.122 0.000 2.520 88 K HA -0.097 4.226 4.320 0.005 0.000 0.197 88 K C 1.323 177.990 176.600 0.112 0.000 1.043 88 K CA 0.456 56.792 56.287 0.081 0.000 0.944 88 K CB 0.115 32.619 32.500 0.006 0.000 0.770 88 K HN 0.470 nan 8.250 nan 0.000 0.480 89 R N -0.516 120.099 120.500 0.192 0.000 2.297 89 R HA 0.122 4.465 4.340 0.005 0.000 0.197 89 R C 0.044 176.372 176.300 0.047 0.000 0.943 89 R CA 0.027 56.195 56.100 0.113 0.000 1.038 89 R CB 0.146 30.466 30.300 0.033 0.000 0.957 89 R HN -0.024 nan 8.270 nan 0.000 0.484 90 F N -0.638 119.364 119.950 0.088 0.000 2.432 90 F HA 0.355 4.885 4.527 0.006 0.000 0.329 90 F C 0.206 176.062 175.800 0.094 0.000 1.076 90 F CA -1.185 56.878 58.000 0.106 0.000 1.018 90 F CB 1.310 40.359 39.000 0.081 0.000 1.201 90 F HN -0.376 nan 8.300 nan 0.000 0.489 91 V N 2.692 122.807 119.914 0.335 0.000 2.459 91 V HA 0.696 4.819 4.120 0.005 0.000 0.295 91 V C -1.086 175.242 176.094 0.390 0.000 1.029 91 V CA -0.412 62.059 62.300 0.286 0.000 0.874 91 V CB 0.919 32.914 31.823 0.288 0.000 0.985 91 V HN 0.914 nan 8.190 nan 0.000 0.438 92 c N 5.363 124.132 118.600 0.282 0.000 3.080 92 c HA 0.750 5.323 4.570 0.005 0.000 0.307 92 c C -0.507 173.483 174.090 -0.166 0.000 1.311 92 c CA -1.113 55.312 56.329 0.159 0.000 1.533 92 c CB 2.016 44.550 42.510 0.041 0.000 1.970 92 c HN 0.993 nan 8.230 nan 0.000 0.467 93 K N 0.524 120.646 120.400 -0.462 0.000 2.502 93 K HA 0.465 4.788 4.320 0.005 0.000 0.257 93 K C -1.603 174.729 176.600 -0.446 0.000 0.938 93 K CA -0.436 55.465 56.287 -0.644 0.000 0.819 93 K CB 1.334 32.961 32.500 -1.455 0.000 1.333 93 K HN 0.903 nan 8.250 nan 0.000 0.434 94 H N 0.701 119.637 119.070 -0.225 0.000 2.469 94 H HA 0.503 5.062 4.556 0.005 0.000 0.342 94 H C -0.756 174.497 175.328 -0.125 0.000 1.115 94 H CA -0.339 55.629 56.048 -0.133 0.000 1.204 94 H CB 2.196 31.903 29.762 -0.092 0.000 1.492 94 H HN 0.603 nan 8.280 nan 0.000 0.499 95 S N 1.877 117.586 115.700 0.015 0.000 2.776 95 S HA 0.523 4.997 4.470 0.005 0.000 0.292 95 S C -1.017 173.592 174.600 0.015 0.000 1.187 95 S CA -0.828 57.368 58.200 -0.006 0.000 0.834 95 S CB 2.081 65.257 63.200 -0.040 0.000 1.199 95 S HN 0.393 nan 8.310 nan 0.000 0.514 96 M N 2.011 121.612 119.600 0.002 0.000 2.464 96 M HA 0.693 5.176 4.480 0.005 0.000 0.308 96 M C -1.129 175.170 176.300 -0.002 0.000 1.127 96 M CA -0.683 54.620 55.300 0.005 0.000 0.913 96 M CB 1.497 34.099 32.600 0.004 0.000 1.689 96 M HN 0.521 nan 8.290 nan 0.000 0.445 97 V N 2.157 122.072 119.914 0.002 0.000 2.971 97 V HA 0.475 4.598 4.120 0.005 0.000 0.309 97 V C -1.211 174.888 176.094 0.009 0.000 1.130 97 V CA -0.699 61.600 62.300 -0.001 0.000 0.964 97 V CB 2.515 34.338 31.823 -0.001 0.000 1.029 97 V HN 0.830 nan 8.190 nan 0.000 0.427 98 D N 4.626 125.035 120.400 0.015 0.000 2.443 98 D HA 0.383 5.027 4.640 0.005 0.000 0.239 98 D C -0.037 176.274 176.300 0.019 0.000 1.136 98 D CA 0.262 54.279 54.000 0.029 0.000 0.879 98 D CB 0.525 41.354 40.800 0.048 0.000 1.195 98 D HN 0.413 nan 8.370 nan 0.000 0.443 99 R N 0.265 120.762 120.500 -0.004 0.000 2.869 99 R HA 0.874 5.218 4.340 0.005 0.000 0.263 99 R C 0.271 176.436 176.300 -0.225 0.000 1.066 99 R CA -1.034 55.026 56.100 -0.067 0.000 0.960 99 R CB 1.704 31.973 30.300 -0.052 0.000 1.221 99 R HN 0.640 nan 8.270 nan 0.000 0.474 100 G N -0.809 107.762 108.800 -0.382 0.000 2.333 100 G HA2 0.125 4.088 3.960 0.005 0.000 0.288 100 G HA3 0.125 4.088 3.960 0.005 0.000 0.288 100 G C -0.635 173.922 174.900 -0.572 0.000 1.286 100 G CA -0.673 43.815 45.100 -1.019 0.000 0.865 100 G HN 0.364 nan 8.290 nan 0.000 0.506 101 W N 0.438 121.203 121.300 -0.891 0.000 2.350 101 W HA 0.036 4.699 4.660 0.006 0.000 0.289 101 W C 2.384 178.812 176.519 -0.151 0.000 1.215 101 W CA 1.449 58.610 57.345 -0.308 0.000 1.236 101 W CB -1.327 28.087 29.460 -0.077 0.000 1.130 101 W HN 0.764 nan 8.180 nan 0.000 0.541 102 G N 0.787 109.634 108.800 0.077 0.000 2.509 102 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 102 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 102 G C 0.881 175.803 174.900 0.037 0.000 1.124 102 G CA 0.920 46.072 45.100 0.087 0.000 0.776 102 G HN 0.445 nan 8.290 nan 0.000 0.547 103 N N -1.098 117.600 118.700 -0.004 0.000 2.451 103 N HA 0.244 4.988 4.740 0.005 0.000 0.271 103 N C 0.974 176.480 175.510 -0.007 0.000 1.410 103 N CA 0.230 53.279 53.050 -0.002 0.000 0.884 103 N CB 0.767 39.253 38.487 -0.003 0.000 1.332 103 N HN 0.276 nan 8.380 nan 0.000 0.498 104 G N 0.221 109.021 108.800 -0.000 0.000 2.141 104 G HA2 -0.244 3.720 3.960 0.005 0.000 0.231 104 G HA3 -0.244 3.720 3.960 0.005 0.000 0.231 104 G C -0.113 174.783 174.900 -0.007 0.000 0.984 104 G CA 0.042 45.140 45.100 -0.003 0.000 0.660 104 G HN 0.478 nan 8.290 nan 0.000 0.525 105 c N -0.139 118.453 118.600 -0.014 0.000 2.435 105 c HA 0.740 5.314 4.570 0.005 0.000 0.333 105 c C 2.070 176.197 174.090 0.062 0.000 1.202 105 c CA 0.334 56.659 56.329 -0.007 0.000 1.830 105 c CB 1.203 43.682 42.510 -0.051 0.000 2.326 105 c HN 0.617 nan 8.230 nan 0.000 0.507 106 G N 1.098 109.935 108.800 0.062 0.000 2.403 106 G HA2 0.084 4.047 3.960 0.005 0.000 0.216 106 G HA3 0.084 4.047 3.960 0.005 0.000 0.216 106 G C 0.402 175.470 174.900 0.280 0.000 1.154 106 G CA 0.638 45.803 45.100 0.109 0.000 0.784 106 G HN 0.603 nan 8.290 nan 0.000 0.538 107 L N -0.186 121.138 121.223 0.168 0.000 2.334 107 L HA 0.554 4.897 4.340 0.005 0.000 0.272 107 L C -0.887 175.990 176.870 0.010 0.000 1.020 107 L CA -1.099 53.846 54.840 0.175 0.000 0.812 107 L CB 2.232 44.363 42.059 0.120 0.000 1.264 107 L HN -0.016 nan 8.230 nan 0.000 0.439 108 F N 0.701 120.637 119.950 -0.024 0.000 2.394 108 F HA 0.699 5.229 4.527 0.005 0.000 0.340 108 F C 0.805 176.575 175.800 -0.049 0.000 1.105 108 F CA 0.267 58.202 58.000 -0.108 0.000 1.124 108 F CB 1.776 40.635 39.000 -0.235 0.000 1.145 108 F HN 0.462 nan 8.300 nan 0.000 0.505 109 G N 2.485 111.356 108.800 0.119 0.000 2.337 109 G HA2 0.144 4.107 3.960 0.005 0.000 0.298 109 G HA3 0.144 4.107 3.960 0.005 0.000 0.298 109 G C -1.877 173.047 174.900 0.039 0.000 1.335 109 G CA -1.246 43.897 45.100 0.072 0.000 0.875 109 G HN 0.236 nan 8.290 nan 0.000 0.579 110 K N -0.009 120.408 120.400 0.029 0.000 2.298 110 K HA 0.587 4.910 4.320 0.005 0.000 0.280 110 K C 0.571 177.180 176.600 0.014 0.000 1.032 110 K CA 0.325 56.623 56.287 0.018 0.000 0.958 110 K CB 1.228 33.736 32.500 0.014 0.000 0.978 110 K HN 0.983 nan 8.250 nan 0.000 0.472 111 G N 0.020 108.827 108.800 0.011 0.000 2.533 111 G HA2 0.552 4.515 3.960 0.005 0.000 0.304 111 G HA3 0.552 4.515 3.960 0.005 0.000 0.304 111 G C -0.634 174.276 174.900 0.017 0.000 1.263 111 G CA -0.840 44.267 45.100 0.011 0.000 0.964 111 G HN 0.495 nan 8.290 nan 0.000 0.479 112 G N -0.572 108.243 108.800 0.024 0.000 2.353 112 G HA2 0.514 4.477 3.960 0.005 0.000 0.284 112 G HA3 0.514 4.477 3.960 0.005 0.000 0.284 112 G C -0.677 174.248 174.900 0.042 0.000 1.172 112 G CA -0.334 44.791 45.100 0.042 0.000 0.854 112 G HN 0.705 nan 8.290 nan 0.000 0.485 113 I N 1.934 122.528 120.570 0.039 0.000 2.730 113 I HA 0.731 4.905 4.170 0.005 0.000 0.298 113 I C -1.276 174.810 176.117 -0.052 0.000 1.089 113 I CA -1.123 60.181 61.300 0.006 0.000 1.041 113 I CB 2.397 40.400 38.000 0.004 0.000 1.235 113 I HN 0.420 nan 8.210 nan 0.000 0.423 114 V N 5.648 125.496 119.914 -0.110 0.000 2.888 114 V HA 0.707 4.830 4.120 0.005 0.000 0.309 114 V C -1.097 174.921 176.094 -0.126 0.000 1.114 114 V CA 0.125 62.257 62.300 -0.281 0.000 0.940 114 V CB 2.506 34.030 31.823 -0.498 0.000 1.021 114 V HN 0.877 nan 8.190 nan 0.000 0.426 115 T N 5.163 119.668 114.554 -0.082 0.000 2.916 115 T HA 0.627 4.980 4.350 0.005 0.000 0.298 115 T C -1.074 173.745 174.700 0.197 0.000 1.031 115 T CA -0.316 61.841 62.100 0.096 0.000 0.993 115 T CB 1.232 70.239 68.868 0.231 0.000 1.045 115 T HN 0.875 nan 8.240 nan 0.000 0.454 116 c N 2.208 120.917 118.600 0.182 0.000 2.802 116 c HA 1.002 5.576 4.570 0.005 0.000 0.307 116 c C -0.158 174.128 174.090 0.327 0.000 1.222 116 c CA -0.693 55.795 56.329 0.266 0.000 1.580 116 c CB 1.131 43.727 42.510 0.143 0.000 2.119 116 c HN 1.095 nan 8.230 nan 0.000 0.479 117 A N 2.589 125.646 122.820 0.395 0.000 2.486 117 A HA 0.760 5.083 4.320 0.005 0.000 0.300 117 A C -0.765 176.886 177.584 0.111 0.000 1.048 117 A CA -0.408 51.776 52.037 0.246 0.000 0.696 117 A CB 1.177 20.208 19.000 0.052 0.000 1.278 117 A HN 0.970 nan 8.150 nan 0.000 0.405 118 M N 2.342 121.776 119.600 -0.277 0.000 2.219 118 M HA 0.408 4.892 4.480 0.005 0.000 0.353 118 M C -1.338 174.823 176.300 -0.231 0.000 1.304 118 M CA 0.074 54.910 55.300 -0.774 0.000 1.115 118 M CB 0.070 32.187 32.600 -0.804 0.000 1.664 118 M HN 0.666 nan 8.290 nan 0.000 0.459 119 F N 6.157 125.936 119.950 -0.284 0.000 2.404 119 F HA 0.474 5.002 4.527 0.003 0.000 0.354 119 F C -0.613 175.116 175.800 -0.118 0.000 1.122 119 F CA -0.565 57.345 58.000 -0.151 0.000 1.080 119 F CB 0.509 39.465 39.000 -0.074 0.000 1.131 119 F HN 0.469 nan 8.300 nan 0.000 0.471 120 R N 7.033 127.357 120.500 -0.294 0.000 2.388 120 R HA 0.284 4.627 4.340 0.005 0.000 0.314 120 R C -1.405 174.696 176.300 -0.332 0.000 0.959 120 R CA -0.411 55.594 56.100 -0.158 0.000 0.851 120 R CB 0.530 30.750 30.300 -0.134 0.000 1.168 120 R HN 0.848 nan 8.270 nan 0.000 0.472 121 c N 4.807 123.309 118.600 -0.164 0.000 2.632 121 c HA 0.264 4.837 4.570 0.005 0.000 0.415 121 c C 1.271 175.290 174.090 -0.118 0.000 1.332 121 c CA 0.012 56.185 56.329 -0.261 0.000 1.874 121 c CB -0.073 42.260 42.510 -0.296 0.000 2.596 121 c HN 0.839 nan 8.230 nan 0.000 0.590 122 K N 2.199 122.508 120.400 -0.152 0.000 2.367 122 K HA 0.172 4.496 4.320 0.005 0.000 0.195 122 K C 0.017 176.598 176.600 -0.031 0.000 1.060 122 K CA 0.338 56.579 56.287 -0.077 0.000 1.022 122 K CB 0.342 32.782 32.500 -0.100 0.000 0.894 122 K HN 0.600 nan 8.250 nan 0.000 0.540 123 K N 1.526 121.902 120.400 -0.040 0.000 2.589 123 K HA 0.118 4.441 4.320 0.005 0.000 0.253 123 K C -1.966 174.644 176.600 0.017 0.000 0.974 123 K CA -0.454 55.839 56.287 0.009 0.000 0.835 123 K CB 1.097 33.600 32.500 0.005 0.000 1.272 123 K HN 0.098 nan 8.250 nan 0.000 0.444 124 N N 2.902 121.655 118.700 0.089 0.000 2.509 124 N HA 0.624 5.367 4.740 0.005 0.000 0.280 124 N C -0.937 174.684 175.510 0.184 0.000 1.306 124 N CA -1.022 52.116 53.050 0.147 0.000 0.782 124 N CB 1.415 40.065 38.487 0.272 0.000 1.493 124 N HN 0.439 nan 8.380 nan 0.000 0.498 125 M N -1.958 117.787 119.600 0.242 0.000 2.644 125 M HA 0.634 5.117 4.480 0.005 0.000 0.304 125 M C -1.617 174.875 176.300 0.321 0.000 1.215 125 M CA -0.726 54.728 55.300 0.256 0.000 0.871 125 M CB 2.587 35.335 32.600 0.245 0.000 1.740 125 M HN 0.718 nan 8.290 nan 0.000 0.464 126 E N 0.548 120.922 120.200 0.289 0.000 2.292 126 E HA 0.732 5.085 4.350 0.005 0.000 0.272 126 E C -1.130 175.610 176.600 0.234 0.000 0.881 126 E CA -1.230 55.339 56.400 0.282 0.000 0.754 126 E CB 2.168 31.983 29.700 0.190 0.000 1.201 126 E HN 0.943 nan 8.360 nan 0.000 0.425 127 G N 2.488 111.410 108.800 0.203 0.000 2.343 127 G HA2 0.466 4.429 3.960 0.005 0.000 0.319 127 G HA3 0.466 4.429 3.960 0.005 0.000 0.319 127 G C -0.758 174.016 174.900 -0.210 0.000 1.126 127 G CA -0.707 44.232 45.100 -0.268 0.000 0.889 127 G HN 0.360 nan 8.290 nan 0.000 0.457 128 K N 0.806 121.117 120.400 -0.149 0.000 2.281 128 K HA 0.609 4.932 4.320 0.005 0.000 0.242 128 K C -1.021 175.526 176.600 -0.088 0.000 0.971 128 K CA -0.893 55.345 56.287 -0.083 0.000 0.834 128 K CB 2.919 35.402 32.500 -0.027 0.000 1.181 128 K HN 0.237 nan 8.250 nan 0.000 0.435 129 V N 2.199 122.075 119.914 -0.064 0.000 2.357 129 V HA 0.187 4.310 4.120 0.005 0.000 0.284 129 V C -0.362 175.672 176.094 -0.101 0.000 1.018 129 V CA -0.948 61.320 62.300 -0.053 0.000 0.841 129 V CB 1.482 33.286 31.823 -0.030 0.000 0.991 129 V HN 0.443 nan 8.190 nan 0.000 0.437 130 V N 5.774 125.579 119.914 -0.182 0.000 2.406 130 V HA 0.280 4.403 4.120 0.005 0.000 0.272 130 V C 0.273 176.082 176.094 -0.475 0.000 1.043 130 V CA -0.410 61.613 62.300 -0.462 0.000 0.915 130 V CB 1.115 32.344 31.823 -0.991 0.000 0.988 130 V HN 0.882 nan 8.190 nan 0.000 0.466 131 Q N 5.982 125.591 119.800 -0.319 0.000 2.243 131 Q HA 0.244 4.587 4.340 0.005 0.000 0.252 131 Q C -1.641 174.232 176.000 -0.212 0.000 0.909 131 Q CA -1.733 53.960 55.803 -0.182 0.000 0.922 131 Q CB 1.627 30.306 28.738 -0.099 0.000 1.215 131 Q HN 0.420 nan 8.270 nan 0.000 0.427 132 P HA -0.273 nan 4.420 nan 0.000 0.216 132 P C -0.226 177.068 177.300 -0.011 0.000 1.154 132 P CA 1.459 64.565 63.100 0.010 0.000 0.865 132 P CB 0.172 31.924 31.700 0.088 0.000 0.789 133 E N -1.208 118.982 120.200 -0.017 0.000 2.421 133 E HA 0.059 4.412 4.350 0.005 0.000 0.253 133 E C 0.374 176.953 176.600 -0.035 0.000 1.277 133 E CA -0.600 55.798 56.400 -0.004 0.000 0.968 133 E CB -0.202 29.494 29.700 -0.006 0.000 1.040 133 E HN -0.034 nan 8.360 nan 0.000 0.512 134 N N -1.414 117.278 118.700 -0.015 0.000 2.857 134 N HA -0.200 4.543 4.740 0.005 0.000 0.242 134 N C -0.596 174.882 175.510 -0.053 0.000 0.983 134 N CA 0.890 53.921 53.050 -0.031 0.000 0.934 134 N CB -1.102 37.354 38.487 -0.052 0.000 1.115 134 N HN 0.500 nan 8.380 nan 0.000 0.593 135 L N 1.175 122.369 121.223 -0.047 0.000 2.350 135 L HA 0.233 4.576 4.340 0.005 0.000 0.275 135 L C 0.721 177.580 176.870 -0.018 0.000 1.099 135 L CA -0.012 54.760 54.840 -0.113 0.000 0.808 135 L CB 1.074 43.039 42.059 -0.157 0.000 1.149 135 L HN 0.079 nan 8.230 nan 0.000 0.442 136 E N 2.821 122.963 120.200 -0.097 0.000 2.185 136 E HA 0.278 4.631 4.350 0.005 0.000 0.261 136 E C -1.775 174.807 176.600 -0.029 0.000 0.879 136 E CA -0.659 55.755 56.400 0.023 0.000 0.756 136 E CB 0.997 30.710 29.700 0.021 0.000 1.152 136 E HN 0.321 nan 8.360 nan 0.000 0.416 137 Y N 1.903 122.223 120.300 0.032 0.000 2.323 137 Y HA 0.293 4.847 4.550 0.006 0.000 0.331 137 Y C 0.400 176.315 175.900 0.025 0.000 1.092 137 Y CA -0.640 57.483 58.100 0.038 0.000 1.150 137 Y CB 1.913 40.389 38.460 0.026 0.000 1.200 137 Y HN 0.282 nan 8.280 nan 0.000 0.472 138 T N 5.311 119.954 114.554 0.148 0.000 2.771 138 T HA 0.644 4.997 4.350 0.005 0.000 0.281 138 T C -0.309 174.432 174.700 0.069 0.000 0.982 138 T CA -0.484 61.671 62.100 0.091 0.000 0.978 138 T CB 0.262 69.167 68.868 0.061 0.000 0.930 138 T HN 0.382 nan 8.240 nan 0.000 0.447 139 I N 2.781 123.390 120.570 0.066 0.000 2.498 139 I HA 0.461 4.634 4.170 0.005 0.000 0.290 139 I C -0.603 175.532 176.117 0.030 0.000 1.032 139 I CA -1.187 60.145 61.300 0.055 0.000 1.073 139 I CB 2.190 40.247 38.000 0.095 0.000 1.251 139 I HN 0.263 nan 8.210 nan 0.000 0.426 140 V N 6.985 126.892 119.914 -0.013 0.000 2.398 140 V HA 0.450 4.573 4.120 0.005 0.000 0.286 140 V C -0.016 175.974 176.094 -0.173 0.000 1.026 140 V CA -0.436 61.817 62.300 -0.079 0.000 0.868 140 V CB 1.803 33.557 31.823 -0.115 0.000 0.982 140 V HN 0.458 nan 8.190 nan 0.000 0.443 141 I N 4.157 124.580 120.570 -0.245 0.000 2.359 141 I HA 0.359 4.533 4.170 0.005 0.000 0.284 141 I C -0.035 175.849 176.117 -0.388 0.000 1.018 141 I CA -0.038 60.964 61.300 -0.496 0.000 1.173 141 I CB 1.541 39.261 38.000 -0.467 0.000 1.326 141 I HN 0.528 nan 8.210 nan 0.000 0.462 142 T N 7.008 121.322 114.554 -0.400 0.000 2.794 142 T HA 0.365 4.718 4.350 0.005 0.000 0.280 142 T C -2.542 171.990 174.700 -0.279 0.000 0.987 142 T CA -1.542 60.383 62.100 -0.292 0.000 0.993 142 T CB 1.601 70.320 68.868 -0.249 0.000 0.939 142 T HN 0.198 nan 8.240 nan 0.000 0.449 143 P HA 0.173 nan 4.420 nan 0.000 0.276 143 P C -0.630 176.568 177.300 -0.171 0.000 1.243 143 P CA -0.322 62.584 63.100 -0.325 0.000 0.768 143 P CB 0.194 31.638 31.700 -0.427 0.000 0.856 144 H N 1.927 120.859 119.070 -0.230 0.000 3.014 144 H HA 0.199 4.758 4.556 0.005 0.000 0.266 144 H C 1.049 176.319 175.328 -0.097 0.000 1.455 144 H CA 0.359 56.332 56.048 -0.124 0.000 1.402 144 H CB 0.003 29.696 29.762 -0.114 0.000 1.626 144 H HN 0.269 nan 8.280 nan 0.000 0.520 145 S N 1.073 116.691 115.700 -0.136 0.000 2.564 145 S HA 0.203 4.676 4.470 0.005 0.000 0.231 145 S C 1.831 176.352 174.600 -0.131 0.000 1.067 145 S CA 0.314 58.465 58.200 -0.081 0.000 0.908 145 S CB 0.368 63.577 63.200 0.015 0.000 0.809 145 S HN 0.720 nan 8.310 nan 0.000 0.491 146 G N 1.182 109.910 108.800 -0.120 0.000 2.195 146 G HA2 -0.249 3.714 3.960 0.005 0.000 0.246 146 G HA3 -0.249 3.714 3.960 0.005 0.000 0.246 146 G C -0.129 174.738 174.900 -0.055 0.000 0.984 146 G CA 0.183 45.152 45.100 -0.218 0.000 0.633 146 G HN 0.609 nan 8.290 nan 0.000 0.525 147 E N 0.844 121.068 120.200 0.039 0.000 2.458 147 E HA 0.346 4.699 4.350 0.005 0.000 0.264 147 E C 0.565 177.295 176.600 0.217 0.000 1.097 147 E CA 0.654 57.108 56.400 0.090 0.000 0.973 147 E CB 0.366 30.110 29.700 0.074 0.000 0.963 147 E HN 0.601 nan 8.360 nan 0.000 0.451 148 E N 0.359 120.694 120.200 0.224 0.000 2.232 148 E HA 0.195 4.548 4.350 0.005 0.000 0.264 148 E C 0.067 176.888 176.600 0.367 0.000 0.973 148 E CA -0.525 56.076 56.400 0.335 0.000 0.849 148 E CB 1.147 31.010 29.700 0.271 0.000 1.198 148 E HN 0.594 nan 8.360 nan 0.000 0.407 149 H N -0.671 118.500 119.070 0.168 0.000 3.358 149 H HA 0.639 5.198 4.556 0.005 0.000 0.125 149 H C 0.168 175.575 175.328 0.132 0.000 1.179 149 H CA 0.382 56.502 56.048 0.120 0.000 1.078 149 H CB 0.317 30.129 29.762 0.083 0.000 0.957 149 H HN 0.632 nan 8.280 nan 0.000 0.237 157 K N 0.699 121.074 120.400 -0.042 0.000 2.734 157 K HA 0.212 4.535 4.320 0.005 0.000 0.200 157 K C -0.310 176.233 176.600 -0.095 0.000 1.120 157 K CA -0.542 55.695 56.287 -0.083 0.000 1.067 157 K CB 0.570 32.977 32.500 -0.156 0.000 0.771 157 K HN 0.318 nan 8.250 nan 0.000 0.481 158 H N 0.451 119.440 119.070 -0.136 0.000 3.038 158 H HA 0.034 4.593 4.556 0.005 0.000 0.338 158 H C 0.834 176.102 175.328 -0.100 0.000 1.041 158 H CA 1.273 57.250 56.048 -0.118 0.000 1.394 158 H CB 0.684 30.401 29.762 -0.075 0.000 1.357 158 H HN 0.337 nan 8.280 nan 0.000 0.600 159 G N 3.018 111.646 108.800 -0.286 0.000 2.491 159 G HA2 0.097 4.060 3.960 0.005 0.000 0.238 159 G HA3 0.097 4.060 3.960 0.005 0.000 0.238 159 G C -0.382 174.469 174.900 -0.082 0.000 1.277 159 G CA -0.648 44.331 45.100 -0.202 0.000 0.851 159 G HN 0.647 nan 8.290 nan 0.000 0.573 160 K N 0.497 120.859 120.400 -0.062 0.000 2.484 160 K HA 0.077 4.400 4.320 0.005 0.000 0.280 160 K C 0.314 176.912 176.600 -0.003 0.000 1.013 160 K CA 0.330 56.611 56.287 -0.010 0.000 1.029 160 K CB 0.441 32.930 32.500 -0.020 0.000 0.902 160 K HN 0.547 nan 8.250 nan 0.000 0.481 161 E N 4.271 124.497 120.200 0.044 0.000 2.166 161 E HA 0.409 4.762 4.350 0.005 0.000 0.275 161 E C -0.808 175.817 176.600 0.042 0.000 0.941 161 E CA -0.855 55.574 56.400 0.049 0.000 0.784 161 E CB 0.696 30.447 29.700 0.085 0.000 1.115 161 E HN 0.625 nan 8.360 nan 0.000 0.399 162 I N 0.285 120.882 120.570 0.045 0.000 2.686 162 I HA 0.542 4.715 4.170 0.005 0.000 0.295 162 I C -1.322 174.832 176.117 0.061 0.000 1.114 162 I CA -0.956 60.375 61.300 0.051 0.000 1.038 162 I CB 2.048 40.081 38.000 0.055 0.000 1.238 162 I HN 0.214 nan 8.210 nan 0.000 0.420 163 K N 7.062 127.498 120.400 0.060 0.000 2.244 163 K HA 0.737 5.061 4.320 0.005 0.000 0.260 163 K C -0.847 175.798 176.600 0.075 0.000 0.951 163 K CA -0.660 55.670 56.287 0.072 0.000 0.826 163 K CB 2.643 35.178 32.500 0.058 0.000 1.108 163 K HN 0.769 nan 8.250 nan 0.000 0.433 164 I N -1.817 118.814 120.570 0.103 0.000 3.145 164 I HA 0.605 4.778 4.170 0.005 0.000 0.313 164 I C -0.928 175.266 176.117 0.129 0.000 1.122 164 I CA -0.617 60.735 61.300 0.086 0.000 0.987 164 I CB 2.690 40.721 38.000 0.050 0.000 1.236 164 I HN 0.308 nan 8.210 nan 0.000 0.453 165 T N 2.273 116.879 114.554 0.086 0.000 2.906 165 T HA 0.449 4.802 4.350 0.005 0.000 0.295 165 T C -2.198 172.531 174.700 0.048 0.000 1.061 165 T CA -1.092 61.069 62.100 0.102 0.000 1.000 165 T CB 2.093 70.999 68.868 0.063 0.000 1.103 165 T HN 0.565 nan 8.240 nan 0.000 0.486 166 P HA -0.112 nan 4.420 nan 0.000 0.234 166 P C 0.673 177.969 177.300 -0.006 0.000 1.162 166 P CA 1.006 64.104 63.100 -0.003 0.000 0.759 166 P CB 0.478 32.189 31.700 0.018 0.000 0.813 167 Q N 0.298 120.103 119.800 0.007 0.000 2.281 167 Q HA 0.070 4.413 4.340 0.005 0.000 0.215 167 Q C 0.418 176.420 176.000 0.002 0.000 0.867 167 Q CA -0.088 55.716 55.803 0.001 0.000 0.940 167 Q CB 0.446 29.187 28.738 0.004 0.000 1.111 167 Q HN 0.207 nan 8.270 nan 0.000 0.513 168 S N 0.267 115.972 115.700 0.007 0.000 2.603 168 S HA 0.340 4.813 4.470 0.005 0.000 0.268 168 S C 0.352 174.954 174.600 0.003 0.000 1.317 168 S CA -0.380 57.826 58.200 0.010 0.000 1.012 168 S CB 1.481 64.693 63.200 0.020 0.000 0.926 168 S HN 0.305 nan 8.310 nan 0.000 0.539 169 S N 1.619 117.324 115.700 0.009 0.000 2.661 169 S HA 0.460 4.933 4.470 0.005 0.000 0.265 169 S C 0.394 175.005 174.600 0.018 0.000 1.225 169 S CA -1.017 57.189 58.200 0.009 0.000 0.986 169 S CB -0.291 62.918 63.200 0.015 0.000 1.008 169 S HN 0.712 nan 8.310 nan 0.000 0.565 170 I N 1.731 122.318 120.570 0.028 0.000 2.826 170 I HA -0.026 4.147 4.170 0.005 0.000 0.295 170 I C 0.459 176.615 176.117 0.065 0.000 1.213 170 I CA 0.493 61.827 61.300 0.057 0.000 1.436 170 I CB 0.056 38.118 38.000 0.104 0.000 1.348 170 I HN 0.612 nan 8.210 nan 0.000 0.570 171 T N 6.329 120.925 114.554 0.070 0.000 2.882 171 T HA 0.208 4.561 4.350 0.005 0.000 0.287 171 T C 0.006 174.752 174.700 0.076 0.000 0.992 171 T CA -0.552 61.588 62.100 0.066 0.000 1.076 171 T CB 0.989 69.895 68.868 0.064 0.000 0.961 171 T HN 0.378 nan 8.240 nan 0.000 0.490 172 E N 2.044 122.280 120.200 0.060 0.000 2.183 172 E HA 0.479 4.833 4.350 0.005 0.000 0.250 172 E C -0.822 175.806 176.600 0.047 0.000 0.901 172 E CA -0.490 55.941 56.400 0.052 0.000 0.741 172 E CB 1.354 31.078 29.700 0.040 0.000 1.182 172 E HN 0.730 nan 8.360 nan 0.000 0.425 173 A N 3.431 126.283 122.820 0.053 0.000 2.301 173 A HA 0.301 4.624 4.320 0.005 0.000 0.298 173 A C 0.222 177.828 177.584 0.035 0.000 1.185 173 A CA -0.438 51.625 52.037 0.044 0.000 0.830 173 A CB 0.614 19.644 19.000 0.049 0.000 1.112 173 A HN 0.506 nan 8.150 nan 0.000 0.508 174 E N 2.199 122.417 120.200 0.031 0.000 2.227 174 E HA 0.477 4.830 4.350 0.005 0.000 0.282 174 E C -1.302 175.321 176.600 0.038 0.000 1.015 174 E CA -0.303 56.117 56.400 0.033 0.000 0.823 174 E CB 0.673 30.390 29.700 0.028 0.000 1.081 174 E HN 0.637 nan 8.360 nan 0.000 0.396 175 L N 4.305 125.566 121.223 0.064 0.000 2.324 175 L HA 0.245 4.588 4.340 0.005 0.000 0.274 175 L C -0.103 176.857 176.870 0.150 0.000 1.012 175 L CA -0.745 54.160 54.840 0.107 0.000 0.859 175 L CB 1.505 43.634 42.059 0.117 0.000 1.224 175 L HN 0.537 nan 8.230 nan 0.000 0.429 176 T N 2.667 117.272 114.554 0.085 0.000 2.709 176 T HA 0.118 4.471 4.350 0.005 0.000 0.269 176 T C 1.208 175.868 174.700 -0.067 0.000 1.008 176 T CA 1.428 63.540 62.100 0.020 0.000 1.194 176 T CB 0.332 69.205 68.868 0.008 0.000 0.986 176 T HN 1.072 nan 8.240 nan 0.000 0.508 177 G N 2.865 111.571 108.800 -0.158 0.000 2.254 177 G HA2 -0.290 3.673 3.960 0.005 0.000 0.225 177 G HA3 -0.290 3.673 3.960 0.005 0.000 0.225 177 G C 0.521 175.119 174.900 -0.503 0.000 1.003 177 G CA 0.179 45.035 45.100 -0.407 0.000 0.622 177 G HN 0.744 nan 8.290 nan 0.000 0.507 178 Y N 0.623 120.907 120.300 -0.026 0.000 2.426 178 Y HA 0.483 5.037 4.550 0.005 0.000 0.249 178 Y C 1.819 177.706 175.900 -0.022 0.000 1.103 178 Y CA 0.732 58.816 58.100 -0.027 0.000 1.256 178 Y CB 0.918 39.356 38.460 -0.036 0.000 1.208 178 Y HN 1.173 nan 8.280 nan 0.000 0.519 179 G N 0.588 109.455 108.800 0.113 0.000 2.408 179 G HA2 0.031 3.994 3.960 0.005 0.000 0.204 179 G HA3 0.031 3.994 3.960 0.005 0.000 0.204 179 G C -0.475 174.461 174.900 0.060 0.000 1.186 179 G CA -0.452 44.686 45.100 0.064 0.000 1.139 179 G HN 0.405 nan 8.290 nan 0.000 0.563 180 T N -2.895 111.683 114.554 0.040 0.000 2.916 180 T HA 0.789 5.142 4.350 0.005 0.000 0.292 180 T C -0.910 173.806 174.700 0.027 0.000 1.055 180 T CA 0.037 62.157 62.100 0.033 0.000 1.009 180 T CB 2.042 70.925 68.868 0.025 0.000 1.118 180 T HN 2.034 nan 8.240 nan 0.000 0.497 181 V N 1.378 121.314 119.914 0.038 0.000 2.604 181 V HA 0.789 4.913 4.120 0.005 0.000 0.305 181 V C -0.305 175.827 176.094 0.064 0.000 1.043 181 V CA -0.220 62.111 62.300 0.051 0.000 0.888 181 V CB 2.011 33.893 31.823 0.098 0.000 0.995 181 V HN 1.339 nan 8.190 nan 0.000 0.429 182 T N 7.812 122.393 114.554 0.043 0.000 2.797 182 T HA 0.764 5.117 4.350 0.005 0.000 0.279 182 T C -0.660 174.138 174.700 0.163 0.000 0.991 182 T CA -0.547 61.599 62.100 0.077 0.000 0.979 182 T CB 0.821 69.704 68.868 0.024 0.000 0.943 182 T HN 1.022 nan 8.240 nan 0.000 0.444 183 M N 2.674 122.390 119.600 0.192 0.000 2.520 183 M HA 0.690 5.173 4.480 0.005 0.000 0.283 183 M C -1.579 174.795 176.300 0.124 0.000 1.237 183 M CA -0.909 54.512 55.300 0.202 0.000 0.885 183 M CB 2.466 35.133 32.600 0.111 0.000 1.727 183 M HN 0.617 nan 8.290 nan 0.000 0.468 184 E N 1.419 121.646 120.200 0.044 0.000 2.314 184 E HA 0.682 5.035 4.350 0.005 0.000 0.272 184 E C -2.041 174.498 176.600 -0.102 0.000 0.884 184 E CA -0.665 55.707 56.400 -0.047 0.000 0.753 184 E CB 2.560 32.191 29.700 -0.116 0.000 1.213 184 E HN 0.958 nan 8.360 nan 0.000 0.432 185 c N 1.626 120.158 118.600 -0.113 0.000 2.779 185 c HA 0.741 5.314 4.570 0.005 0.000 0.314 185 c C -0.608 173.379 174.090 -0.172 0.000 1.231 185 c CA -0.582 55.654 56.329 -0.155 0.000 1.652 185 c CB 1.700 44.101 42.510 -0.182 0.000 2.198 185 c HN 0.666 nan 8.230 nan 0.000 0.483 186 S N 0.989 116.579 115.700 -0.184 0.000 2.557 186 S HA 0.411 4.885 4.470 0.005 0.000 0.291 186 S C -2.569 171.919 174.600 -0.186 0.000 1.116 186 S CA -0.535 57.568 58.200 -0.162 0.000 0.992 186 S CB 1.842 64.968 63.200 -0.122 0.000 1.028 186 S HN 0.536 nan 8.310 nan 0.000 0.484 187 P HA 0.091 nan 4.420 nan 0.000 0.269 187 P C -0.133 177.156 177.300 -0.017 0.000 1.376 187 P CA -0.033 62.997 63.100 -0.116 0.000 0.775 187 P CB -0.131 31.578 31.700 0.015 0.000 1.345 188 R N 1.038 121.509 120.500 -0.049 0.000 3.150 188 R HA -0.077 4.266 4.340 0.005 0.000 0.279 188 R C 0.543 176.832 176.300 -0.018 0.000 0.742 188 R CA 0.677 56.756 56.100 -0.034 0.000 1.080 188 R CB -1.026 29.245 30.300 -0.047 0.000 0.918 188 R HN 0.194 nan 8.270 nan 0.000 0.386 192 D N 2.593 122.632 120.400 -0.601 0.000 2.252 192 D HA 0.743 5.386 4.640 0.005 0.000 0.245 192 D C -1.222 174.504 176.300 -0.957 0.000 1.009 192 D CA 0.056 53.740 54.000 -0.526 0.000 0.870 192 D CB 1.838 42.455 40.800 -0.305 0.000 1.251 192 D HN 0.173 nan 8.370 nan 0.000 0.460 196 M N 0.607 120.239 119.600 0.054 0.000 2.775 196 M HA 0.663 5.147 4.480 0.005 0.000 0.296 196 M C -0.425 175.913 176.300 0.064 0.000 1.248 196 M CA -1.173 54.144 55.300 0.029 0.000 0.800 196 M CB 1.997 34.572 32.600 -0.042 0.000 1.765 196 M HN 0.093 nan 8.290 nan 0.000 0.472 197 V N 1.081 121.015 119.914 0.034 0.000 3.087 197 V HA 0.521 4.644 4.120 0.005 0.000 0.306 197 V C -1.459 174.632 176.094 -0.005 0.000 1.187 197 V CA -0.732 61.545 62.300 -0.039 0.000 0.999 197 V CB 2.990 34.682 31.823 -0.219 0.000 1.049 197 V HN 0.666 nan 8.190 nan 0.000 0.431 198 L N 3.772 124.982 121.223 -0.022 0.000 2.295 198 L HA 0.521 4.864 4.340 0.005 0.000 0.281 198 L C -0.605 176.282 176.870 0.028 0.000 1.018 198 L CA -0.213 54.659 54.840 0.053 0.000 0.841 198 L CB 1.428 43.551 42.059 0.106 0.000 1.218 198 L HN 0.486 nan 8.230 nan 0.000 0.424 199 L N 4.123 125.429 121.223 0.138 0.000 2.319 199 L HA 0.327 4.670 4.340 0.005 0.000 0.280 199 L C -0.310 176.754 176.870 0.324 0.000 1.099 199 L CA 0.422 55.407 54.840 0.242 0.000 0.828 199 L CB 0.699 42.977 42.059 0.365 0.000 1.150 199 L HN 0.564 nan 8.230 nan 0.000 0.442 200 Q N 6.575 126.533 119.800 0.263 0.000 2.368 200 Q HA 0.412 4.755 4.340 0.005 0.000 0.263 200 Q C -0.863 175.298 176.000 0.269 0.000 1.009 200 Q CA -0.160 55.788 55.803 0.242 0.000 0.818 200 Q CB 1.743 30.566 28.738 0.141 0.000 1.239 200 Q HN 0.632 nan 8.270 nan 0.000 0.464 201 M N 2.620 122.432 119.600 0.353 0.000 2.480 201 M HA 0.154 4.638 4.480 0.005 0.000 0.320 201 M C -0.630 175.814 176.300 0.239 0.000 1.141 201 M CA -0.030 55.433 55.300 0.271 0.000 1.102 201 M CB 0.306 33.033 32.600 0.211 0.000 1.249 201 M HN 0.756 nan 8.290 nan 0.000 0.446 202 E N 2.463 122.766 120.200 0.171 0.000 2.442 202 E HA -0.248 4.105 4.350 0.005 0.000 0.177 202 E C -0.132 176.534 176.600 0.109 0.000 1.505 202 E CA 0.693 57.173 56.400 0.133 0.000 0.662 202 E CB -1.060 28.724 29.700 0.139 0.000 1.117 202 E HN 0.976 nan 8.360 nan 0.000 0.375 203 N N -0.260 118.484 118.700 0.074 0.000 2.900 203 N HA -0.272 4.471 4.740 0.005 0.000 0.240 203 N C -0.298 175.200 175.510 -0.021 0.000 0.953 203 N CA 1.479 54.544 53.050 0.025 0.000 0.950 203 N CB -0.299 38.200 38.487 0.020 0.000 1.102 203 N HN 0.464 nan 8.380 nan 0.000 0.593 204 K N 0.543 120.940 120.400 -0.005 0.000 2.376 204 K HA 0.725 5.048 4.320 0.005 0.000 0.257 204 K C -1.130 175.284 176.600 -0.310 0.000 0.939 204 K CA -0.319 55.852 56.287 -0.194 0.000 0.809 204 K CB 1.618 34.069 32.500 -0.081 0.000 1.121 204 K HN 0.140 nan 8.250 nan 0.000 0.425 205 A N 3.838 126.329 122.820 -0.548 0.000 2.387 205 A HA 0.779 5.102 4.320 0.005 0.000 0.303 205 A C -1.588 175.623 177.584 -0.622 0.000 1.145 205 A CA -0.781 51.059 52.037 -0.328 0.000 0.801 205 A CB 0.948 19.862 19.000 -0.144 0.000 1.342 205 A HN 0.739 nan 8.150 nan 0.000 0.440 206 W N -0.372 120.927 121.300 -0.002 0.000 3.083 206 W HA 0.478 5.152 4.660 0.023 0.000 0.333 206 W C -1.525 174.990 176.519 -0.006 0.000 1.217 206 W CA -0.636 56.704 57.345 -0.008 0.000 1.170 206 W CB 1.959 31.425 29.460 0.010 0.000 1.437 206 W HN 0.637 nan 8.180 nan 0.000 0.557 207 L N 3.520 124.860 121.223 0.195 0.000 2.272 207 L HA 0.628 4.971 4.340 0.005 0.000 0.289 207 L C -0.456 176.433 176.870 0.032 0.000 1.032 207 L CA -0.481 54.421 54.840 0.103 0.000 0.810 207 L CB 0.703 42.798 42.059 0.061 0.000 1.205 207 L HN 0.179 nan 8.230 nan 0.000 0.422 208 V N 1.095 121.018 119.914 0.014 0.000 3.001 208 V HA 0.623 4.746 4.120 0.005 0.000 0.314 208 V C -0.327 175.746 176.094 -0.035 0.000 1.099 208 V CA -0.845 61.430 62.300 -0.042 0.000 0.989 208 V CB 1.453 33.325 31.823 0.081 0.000 1.040 208 V HN 0.808 nan 8.190 nan 0.000 0.434 209 H N 1.176 120.245 119.070 -0.002 0.000 2.690 209 H HA 0.544 5.102 4.556 0.004 0.000 0.365 209 H C 0.511 175.970 175.328 0.219 0.000 1.142 209 H CA 0.065 56.157 56.048 0.073 0.000 1.417 209 H CB 0.456 30.234 29.762 0.026 0.000 1.446 209 H HN 0.741 nan 8.280 nan 0.000 0.599 210 R N 0.526 121.206 120.500 0.300 0.000 2.652 210 R HA -0.025 4.318 4.340 0.005 0.000 0.272 210 R C 0.305 176.791 176.300 0.311 0.000 1.162 210 R CA -0.223 56.056 56.100 0.297 0.000 1.199 210 R CB 0.402 30.817 30.300 0.191 0.000 1.166 210 R HN 0.764 nan 8.270 nan 0.000 0.597 211 Q N -1.429 118.524 119.800 0.256 0.000 2.217 211 Q HA -0.297 4.046 4.340 0.005 0.000 0.170 211 Q C 0.729 176.862 176.000 0.221 0.000 0.597 211 Q CA 2.236 58.149 55.803 0.183 0.000 1.426 211 Q CB -1.246 27.578 28.738 0.144 0.000 1.504 211 Q HN 0.866 nan 8.270 nan 0.000 0.860 212 W N -0.311 121.064 121.300 0.125 0.000 2.699 212 W HA 0.118 4.772 4.660 -0.009 0.000 0.267 212 W C 1.868 178.457 176.519 0.116 0.000 1.182 212 W CA 0.842 58.244 57.345 0.095 0.000 1.453 212 W CB -0.637 28.894 29.460 0.118 0.000 1.054 212 W HN 0.088 nan 8.180 nan 0.000 0.595 213 F N 1.449 121.584 119.950 0.308 0.000 2.146 213 F HA -0.100 4.429 4.527 0.003 0.000 0.298 213 F C 1.774 177.612 175.800 0.064 0.000 1.096 213 F CA 2.035 60.135 58.000 0.165 0.000 1.275 213 F CB -0.641 38.553 39.000 0.324 0.000 1.008 213 F HN -0.178 nan 8.300 nan 0.000 0.480 214 L N -0.120 121.113 121.223 0.016 0.000 2.376 214 L HA -0.120 4.224 4.340 0.005 0.000 0.219 214 L C 1.239 177.986 176.870 -0.204 0.000 1.133 214 L CA 0.826 55.573 54.840 -0.156 0.000 0.816 214 L CB -0.592 41.446 42.059 -0.035 0.000 0.933 214 L HN 0.064 nan 8.230 nan 0.000 0.449 215 D N -0.536 119.738 120.400 -0.211 0.000 2.367 215 D HA 0.142 4.786 4.640 0.005 0.000 0.207 215 D C 0.862 176.952 176.300 -0.349 0.000 1.034 215 D CA 0.079 53.946 54.000 -0.222 0.000 0.861 215 D CB 0.242 40.946 40.800 -0.160 0.000 0.943 215 D HN 0.120 nan 8.370 nan 0.000 0.515 216 L N 3.247 124.125 121.223 -0.574 0.000 2.640 216 L HA -0.000 4.343 4.340 0.005 0.000 0.280 216 L C -1.734 174.826 176.870 -0.515 0.000 1.229 216 L CA -0.452 53.944 54.840 -0.741 0.000 0.919 216 L CB -0.037 41.306 42.059 -1.195 0.000 1.168 216 L HN -0.139 nan 8.230 nan 0.000 0.496 217 P HA 0.303 nan 4.420 nan 0.000 0.238 217 P C -0.901 176.297 177.300 -0.170 0.000 1.794 217 P CA 0.110 63.099 63.100 -0.183 0.000 1.088 217 P CB 0.254 31.872 31.700 -0.138 0.000 1.923 218 L N 3.078 124.218 121.223 -0.139 0.000 2.518 218 L HA 0.494 4.837 4.340 0.005 0.000 0.257 218 L C -2.739 174.274 176.870 0.239 0.000 0.980 218 L CA -2.969 51.843 54.840 -0.046 0.000 0.837 218 L CB 2.931 44.852 42.059 -0.229 0.000 1.410 218 L HN -0.104 nan 8.230 nan 0.000 0.410 219 P HA 0.050 nan 4.420 nan 0.000 0.268 219 P C -1.332 176.347 177.300 0.632 0.000 1.205 219 P CA 0.049 63.291 63.100 0.237 0.000 0.771 219 P CB 0.348 32.027 31.700 -0.035 0.000 0.858 220 W N 2.847 124.452 121.300 0.509 0.000 3.038 220 W HA 0.713 5.374 4.660 0.002 0.000 0.347 220 W C -2.521 174.061 176.519 0.105 0.000 1.219 220 W CA -1.046 56.541 57.345 0.404 0.000 1.142 220 W CB 0.682 30.117 29.460 -0.040 0.000 1.484 220 W HN 0.081 nan 8.180 nan 0.000 0.586 221 L N 2.358 123.686 121.223 0.175 0.000 2.445 221 L HA 0.403 4.746 4.340 0.005 0.000 0.262 221 L C -2.186 174.797 176.870 0.189 0.000 0.974 221 L CA -2.325 52.414 54.840 -0.169 0.000 0.822 221 L CB 2.812 44.504 42.059 -0.612 0.000 1.339 221 L HN 0.030 nan 8.230 nan 0.000 0.409 222 P HA -0.037 nan 4.420 nan 0.000 0.266 222 P C 0.713 178.057 177.300 0.074 0.000 1.195 222 P CA 0.181 63.408 63.100 0.211 0.000 0.768 222 P CB 0.997 32.782 31.700 0.142 0.000 0.838 223 G N 3.534 112.377 108.800 0.070 0.000 2.556 223 G HA2 -0.327 3.636 3.960 0.005 0.000 0.220 223 G HA3 -0.327 3.636 3.960 0.005 0.000 0.220 223 G C 1.194 176.104 174.900 0.016 0.000 1.156 223 G CA 0.860 45.984 45.100 0.041 0.000 0.766 223 G HN 0.709 nan 8.290 nan 0.000 0.583 224 A N 0.211 123.038 122.820 0.011 0.000 2.604 224 A HA 0.426 4.749 4.320 0.005 0.000 0.248 224 A C 0.323 177.894 177.584 -0.021 0.000 1.466 224 A CA 0.481 52.517 52.037 -0.002 0.000 1.222 224 A CB -0.613 18.388 19.000 0.001 0.000 0.945 224 A HN 0.444 nan 8.150 nan 0.000 0.600 225 D N -1.855 118.522 120.400 -0.038 0.000 2.326 225 D HA 0.555 5.198 4.640 0.005 0.000 0.248 225 D C 0.757 177.023 176.300 -0.057 0.000 1.001 225 D CA 0.280 54.236 54.000 -0.072 0.000 0.961 225 D CB 1.671 42.386 40.800 -0.141 0.000 1.183 225 D HN -0.058 nan 8.370 nan 0.000 0.502 226 T N -0.272 114.244 114.554 -0.063 0.000 3.147 226 T HA 0.032 4.385 4.350 0.005 0.000 0.275 226 T C 0.992 175.668 174.700 -0.040 0.000 0.879 226 T CA 0.062 62.140 62.100 -0.036 0.000 0.863 226 T CB -0.175 68.682 68.868 -0.019 0.000 1.236 226 T HN 0.355 nan 8.240 nan 0.000 0.582 227 Q N 0.890 120.648 119.800 -0.069 0.000 2.016 227 Q HA 0.101 4.444 4.340 0.005 0.000 0.200 227 Q C 1.731 177.694 176.000 -0.062 0.000 0.978 227 Q CA 1.557 57.322 55.803 -0.062 0.000 0.833 227 Q CB -0.382 28.303 28.738 -0.088 0.000 0.895 227 Q HN 0.720 nan 8.270 nan 0.000 0.427 228 G N -0.041 108.665 108.800 -0.156 0.000 2.160 228 G HA2 -0.270 3.693 3.960 0.005 0.000 0.251 228 G HA3 -0.270 3.693 3.960 0.005 0.000 0.251 228 G C 0.719 175.575 174.900 -0.074 0.000 1.008 228 G CA 0.770 45.777 45.100 -0.156 0.000 0.724 228 G HN 0.393 nan 8.290 nan 0.000 0.514 229 S N -0.427 115.167 115.700 -0.175 0.000 2.731 229 S HA 0.079 4.552 4.470 0.005 0.000 0.244 229 S C 1.117 175.662 174.600 -0.091 0.000 1.084 229 S CA 0.289 58.489 58.200 0.000 0.000 0.877 229 S CB 0.027 63.245 63.200 0.031 0.000 0.798 229 S HN 0.351 nan 8.310 nan 0.000 0.496 230 N N 1.906 120.453 118.700 -0.255 0.000 2.715 230 N HA 0.122 4.865 4.740 0.005 0.000 0.254 230 N C -0.976 174.332 175.510 -0.336 0.000 1.306 230 N CA -0.092 52.822 53.050 -0.226 0.000 0.956 230 N CB -0.737 37.634 38.487 -0.193 0.000 1.296 230 N HN 0.420 nan 8.380 nan 0.000 0.512 231 W N 0.473 121.633 121.300 -0.232 0.000 2.377 231 W HA 0.015 4.682 4.660 0.012 0.000 0.341 231 W C 0.863 177.104 176.519 -0.464 0.000 1.240 231 W CA -0.169 56.961 57.345 -0.358 0.000 1.311 231 W CB 0.199 29.385 29.460 -0.455 0.000 1.175 231 W HN 0.042 nan 8.180 nan 0.000 0.571 232 I N 3.129 123.460 120.570 -0.399 0.000 2.359 232 I HA 0.057 4.231 4.170 0.005 0.000 0.294 232 I C 0.146 176.036 176.117 -0.379 0.000 0.987 232 I CA -0.817 60.136 61.300 -0.579 0.000 1.225 232 I CB 1.355 38.597 38.000 -1.263 0.000 1.366 232 I HN 0.672 nan 8.210 nan 0.000 0.466 233 Q N 4.451 124.127 119.800 -0.206 0.000 2.459 233 Q HA -0.215 4.128 4.340 0.005 0.000 0.322 233 Q C -0.356 175.599 176.000 -0.075 0.000 1.427 233 Q CA 0.829 56.590 55.803 -0.070 0.000 0.861 233 Q CB -1.601 27.165 28.738 0.047 0.000 1.137 233 Q HN 0.739 nan 8.270 nan 0.000 0.394 234 K N 0.991 121.287 120.400 -0.174 0.000 2.211 234 K HA -0.154 4.169 4.320 0.005 0.000 0.203 234 K C 1.504 178.113 176.600 0.015 0.000 1.050 234 K CA 1.387 57.504 56.287 -0.282 0.000 0.945 234 K CB -0.004 32.148 32.500 -0.580 0.000 0.732 234 K HN 0.646 nan 8.250 nan 0.000 0.451 235 E N 1.170 121.409 120.200 0.065 0.000 2.333 235 E HA -0.192 4.161 4.350 0.005 0.000 0.200 235 E C 1.668 178.332 176.600 0.107 0.000 1.010 235 E CA 1.677 58.164 56.400 0.145 0.000 0.841 235 E CB -0.966 28.816 29.700 0.137 0.000 0.757 235 E HN 0.452 nan 8.360 nan 0.000 0.508 236 T N -0.305 114.291 114.554 0.071 0.000 2.881 236 T HA -0.061 4.292 4.350 0.005 0.000 0.270 236 T C 1.905 176.635 174.700 0.050 0.000 1.068 236 T CA 0.788 62.918 62.100 0.049 0.000 1.131 236 T CB -0.203 68.686 68.868 0.034 0.000 0.871 236 T HN 0.170 nan 8.240 nan 0.000 0.479 237 L N 0.826 122.105 121.223 0.093 0.000 2.857 237 L HA 0.425 4.768 4.340 0.005 0.000 0.249 237 L C -0.444 176.461 176.870 0.058 0.000 1.172 237 L CA -0.298 54.585 54.840 0.072 0.000 0.980 237 L CB 0.831 42.948 42.059 0.097 0.000 1.299 237 L HN 0.124 nan 8.230 nan 0.000 0.535 238 V N -0.862 119.101 119.914 0.081 0.000 2.823 238 V HA 0.486 4.610 4.120 0.005 0.000 0.312 238 V C -0.256 175.852 176.094 0.023 0.000 1.072 238 V CA -0.369 61.940 62.300 0.014 0.000 0.937 238 V CB 2.302 34.144 31.823 0.031 0.000 1.013 238 V HN 0.025 nan 8.190 nan 0.000 0.430 239 T N 4.007 118.515 114.554 -0.076 0.000 2.841 239 T HA 0.608 4.961 4.350 0.005 0.000 0.285 239 T C -0.933 173.719 174.700 -0.081 0.000 0.991 239 T CA -0.157 61.949 62.100 0.009 0.000 0.966 239 T CB 0.893 69.761 68.868 0.002 0.000 0.962 239 T HN 0.292 nan 8.240 nan 0.000 0.438 240 F N 3.466 123.421 119.950 0.010 0.000 2.385 240 F HA 0.417 4.947 4.527 0.005 0.000 0.360 240 F C 1.067 176.865 175.800 -0.003 0.000 1.122 240 F CA -1.152 56.851 58.000 0.006 0.000 1.090 240 F CB 1.012 40.015 39.000 0.004 0.000 1.150 240 F HN 0.127 nan 8.300 nan 0.000 0.472 241 K N 2.065 122.537 120.400 0.120 0.000 2.187 241 K HA 0.104 4.427 4.320 0.005 0.000 0.247 241 K C 0.020 176.651 176.600 0.051 0.000 1.019 241 K CA -0.411 55.915 56.287 0.066 0.000 0.893 241 K CB 0.342 32.868 32.500 0.042 0.000 1.025 241 K HN 0.503 nan 8.250 nan 0.000 0.500 242 N N 2.929 121.623 118.700 -0.010 0.000 2.458 242 N HA 0.049 4.792 4.740 0.005 0.000 0.258 242 N C -2.045 173.374 175.510 -0.152 0.000 1.219 242 N CA -0.516 52.492 53.050 -0.071 0.000 0.902 242 N CB 0.027 38.452 38.487 -0.104 0.000 1.076 242 N HN 0.329 nan 8.380 nan 0.000 0.455 243 P HA 0.188 nan 4.420 nan 0.000 0.274 243 P C -0.632 176.486 177.300 -0.303 0.000 1.256 243 P CA 0.097 63.123 63.100 -0.123 0.000 0.795 243 P CB 1.209 32.890 31.700 -0.033 0.000 1.038 244 H N -1.360 117.727 119.070 0.028 0.000 2.834 244 H HA 0.326 4.885 4.556 0.005 0.000 0.369 244 H C 1.279 176.617 175.328 0.017 0.000 1.174 244 H CA -0.313 55.748 56.048 0.022 0.000 1.165 244 H CB 2.042 31.816 29.762 0.020 0.000 1.820 244 H HN 0.441 nan 8.280 nan 0.000 0.558 245 A N 1.206 124.115 122.820 0.150 0.000 1.929 245 A HA -0.235 4.088 4.320 0.005 0.000 0.221 245 A C 1.534 179.154 177.584 0.061 0.000 1.211 245 A CA 2.129 54.212 52.037 0.076 0.000 0.657 245 A CB -0.115 18.919 19.000 0.056 0.000 0.827 245 A HN 0.568 nan 8.150 nan 0.000 0.462 246 K N -1.460 118.984 120.400 0.073 0.000 2.481 246 K HA 0.129 4.452 4.320 0.005 0.000 0.210 246 K C -0.035 176.600 176.600 0.059 0.000 1.161 246 K CA 0.427 56.744 56.287 0.051 0.000 1.023 246 K CB 0.808 33.327 32.500 0.032 0.000 0.971 246 K HN 0.807 nan 8.250 nan 0.000 0.577 247 K N 0.417 120.874 120.400 0.094 0.000 2.509 247 K HA 0.427 4.751 4.320 0.005 0.000 0.266 247 K C -1.381 175.304 176.600 0.141 0.000 0.987 247 K CA -0.837 55.507 56.287 0.095 0.000 0.868 247 K CB 2.507 35.049 32.500 0.070 0.000 1.421 247 K HN -0.154 nan 8.250 nan 0.000 0.444 248 Q N 1.271 121.143 119.800 0.120 0.000 2.320 248 Q HA 0.229 4.572 4.340 0.005 0.000 0.272 248 Q C -1.670 174.392 176.000 0.104 0.000 1.023 248 Q CA -0.684 55.196 55.803 0.129 0.000 0.855 248 Q CB 2.290 31.103 28.738 0.126 0.000 1.367 248 Q HN 0.696 nan 8.270 nan 0.000 0.406 249 D N 1.782 122.236 120.400 0.090 0.000 2.225 249 D HA 0.473 5.116 4.640 0.005 0.000 0.249 249 D C -0.757 175.526 176.300 -0.029 0.000 1.052 249 D CA -0.158 53.862 54.000 0.032 0.000 0.909 249 D CB 1.879 42.698 40.800 0.033 0.000 1.186 249 D HN 0.280 nan 8.370 nan 0.000 0.431 250 V N 0.981 120.826 119.914 -0.114 0.000 2.577 250 V HA 0.473 4.596 4.120 0.005 0.000 0.303 250 V C 0.073 176.039 176.094 -0.213 0.000 1.042 250 V CA -0.983 61.143 62.300 -0.289 0.000 0.872 250 V CB 1.670 33.204 31.823 -0.481 0.000 0.998 250 V HN 0.432 nan 8.190 nan 0.000 0.423 251 V N 2.378 122.172 119.914 -0.200 0.000 2.864 251 V HA 0.890 5.013 4.120 0.005 0.000 0.314 251 V C -0.480 175.526 176.094 -0.147 0.000 1.073 251 V CA -0.919 61.297 62.300 -0.140 0.000 0.956 251 V CB 1.962 33.732 31.823 -0.088 0.000 1.023 251 V HN 0.765 nan 8.190 nan 0.000 0.435 252 V N 4.546 124.380 119.914 -0.133 0.000 2.547 252 V HA 0.609 4.732 4.120 0.005 0.000 0.299 252 V C 0.080 176.115 176.094 -0.098 0.000 1.040 252 V CA -0.537 61.687 62.300 -0.127 0.000 0.913 252 V CB 1.480 33.193 31.823 -0.183 0.000 0.992 252 V HN 0.900 nan 8.190 nan 0.000 0.449 253 L N 5.036 126.214 121.223 -0.076 0.000 2.473 253 L HA 0.435 4.778 4.340 0.005 0.000 0.265 253 L C 1.238 178.064 176.870 -0.074 0.000 1.243 253 L CA 1.582 56.385 54.840 -0.061 0.000 0.822 253 L CB 0.045 42.078 42.059 -0.044 0.000 1.101 253 L HN 0.832 nan 8.230 nan 0.000 0.507 254 G N -0.454 108.311 108.800 -0.059 0.000 2.580 254 G HA2 0.343 4.306 3.960 0.005 0.000 0.278 254 G HA3 0.343 4.306 3.960 0.005 0.000 0.278 254 G C -0.271 174.593 174.900 -0.059 0.000 1.212 254 G CA -0.354 44.710 45.100 -0.060 0.000 0.939 254 G HN 0.632 nan 8.290 nan 0.000 0.513 255 S N -1.024 114.644 115.700 -0.053 0.000 2.554 255 S HA 0.001 4.474 4.470 0.005 0.000 0.290 255 S C 0.853 175.434 174.600 -0.032 0.000 1.309 255 S CA 0.209 58.383 58.200 -0.044 0.000 1.047 255 S CB 0.515 63.701 63.200 -0.024 0.000 0.828 255 S HN 0.514 nan 8.310 nan 0.000 0.509 256 Q N 2.138 121.917 119.800 -0.034 0.000 2.194 256 Q HA 0.136 4.479 4.340 0.005 0.000 0.214 256 Q C 1.496 177.483 176.000 -0.021 0.000 0.838 256 Q CA -0.041 55.741 55.803 -0.035 0.000 0.972 256 Q CB 0.123 28.824 28.738 -0.061 0.000 1.131 256 Q HN 0.931 nan 8.270 nan 0.000 0.498 257 E N 0.931 121.135 120.200 0.008 0.000 2.070 257 E HA -0.195 4.159 4.350 0.005 0.000 0.197 257 E C 1.712 178.385 176.600 0.121 0.000 1.004 257 E CA 1.536 57.962 56.400 0.044 0.000 0.805 257 E CB 0.011 29.778 29.700 0.113 0.000 0.744 257 E HN 0.405 nan 8.360 nan 0.000 0.451 258 G N 0.568 109.439 108.800 0.119 0.000 2.414 258 G HA2 -0.243 3.721 3.960 0.005 0.000 0.215 258 G HA3 -0.243 3.721 3.960 0.005 0.000 0.215 258 G C 1.682 176.626 174.900 0.073 0.000 1.188 258 G CA 0.988 46.161 45.100 0.123 0.000 0.783 258 G HN 0.424 nan 8.290 nan 0.000 0.537 259 A N -0.120 122.714 122.820 0.023 0.000 2.024 259 A HA -0.032 4.291 4.320 0.005 0.000 0.220 259 A C 2.298 179.873 177.584 -0.015 0.000 1.164 259 A CA 2.255 54.292 52.037 -0.000 0.000 0.643 259 A CB -0.315 18.671 19.000 -0.022 0.000 0.806 259 A HN 0.397 nan 8.150 nan 0.000 0.451 260 M N -1.364 118.209 119.600 -0.045 0.000 2.115 260 M HA -0.015 4.468 4.480 0.005 0.000 0.261 260 M C 2.001 178.207 176.300 -0.157 0.000 1.079 260 M CA 1.580 56.813 55.300 -0.113 0.000 1.143 260 M CB -0.654 31.837 32.600 -0.182 0.000 1.332 260 M HN 0.530 nan 8.290 nan 0.000 0.421 261 H N -0.294 118.700 119.070 -0.126 0.000 2.257 261 H HA -0.150 4.400 4.556 -0.010 0.000 0.292 261 H C 1.630 176.894 175.328 -0.107 0.000 1.075 261 H CA 2.565 58.525 56.048 -0.147 0.000 1.212 261 H CB -1.284 28.456 29.762 -0.037 0.000 1.354 261 H HN 0.487 nan 8.280 nan 0.000 0.497 262 T N -1.336 113.280 114.554 0.103 0.000 3.320 262 T HA 0.240 4.594 4.350 0.005 0.000 0.258 262 T C 1.517 176.228 174.700 0.019 0.000 1.176 262 T CA 0.616 62.746 62.100 0.050 0.000 1.037 262 T CB -0.202 68.692 68.868 0.043 0.000 0.958 262 T HN 0.411 nan 8.240 nan 0.000 0.545 263 A N 0.369 123.185 122.820 -0.006 0.000 2.192 263 A HA 0.550 4.873 4.320 0.005 0.000 0.208 263 A C 1.929 179.500 177.584 -0.022 0.000 1.220 263 A CA -0.232 51.816 52.037 0.017 0.000 0.900 263 A CB 0.009 19.043 19.000 0.057 0.000 0.937 263 A HN 0.506 nan 8.150 nan 0.000 0.487 264 L N 1.206 122.344 121.223 -0.142 0.000 2.529 264 L HA 0.049 4.393 4.340 0.005 0.000 0.223 264 L C 1.013 177.790 176.870 -0.155 0.000 1.113 264 L CA 0.548 55.216 54.840 -0.287 0.000 0.861 264 L CB -0.289 41.301 42.059 -0.781 0.000 1.012 264 L HN 0.473 nan 8.230 nan 0.000 0.461 265 T N -1.376 113.148 114.554 -0.049 0.000 2.866 265 T HA 0.308 4.661 4.350 0.005 0.000 0.293 265 T C 1.155 175.864 174.700 0.017 0.000 1.005 265 T CA 0.445 62.565 62.100 0.033 0.000 1.162 265 T CB 1.184 70.076 68.868 0.041 0.000 0.968 265 T HN 0.494 nan 8.240 nan 0.000 0.530 266 G N 2.317 111.147 108.800 0.050 0.000 2.561 266 G HA2 0.074 4.037 3.960 0.005 0.000 0.203 266 G HA3 0.074 4.037 3.960 0.005 0.000 0.203 266 G C 0.370 175.294 174.900 0.039 0.000 1.101 266 G CA -0.217 44.900 45.100 0.028 0.000 0.711 266 G HN 1.547 nan 8.290 nan 0.000 0.511 267 A N 1.741 124.583 122.820 0.037 0.000 2.440 267 A HA 0.590 4.913 4.320 0.005 0.000 0.251 267 A C 1.104 178.780 177.584 0.152 0.000 1.089 267 A CA 1.197 53.269 52.037 0.059 0.000 0.779 267 A CB -0.151 18.849 19.000 -0.001 0.000 1.022 267 A HN 1.895 nan 8.150 nan 0.000 0.492 268 T N 1.261 115.865 114.554 0.084 0.000 2.778 268 T HA 0.128 4.481 4.350 0.005 0.000 0.282 268 T C 0.100 174.836 174.700 0.060 0.000 0.983 268 T CA 0.122 62.256 62.100 0.058 0.000 1.193 268 T CB -0.063 68.812 68.868 0.011 0.000 0.938 268 T HN 0.707 nan 8.240 nan 0.000 0.523 269 E N 2.639 122.832 120.200 -0.012 0.000 2.354 269 E HA 0.275 4.628 4.350 0.005 0.000 0.269 269 E C -0.377 176.059 176.600 -0.273 0.000 1.036 269 E CA -0.779 55.470 56.400 -0.251 0.000 0.876 269 E CB 0.428 29.964 29.700 -0.274 0.000 1.009 269 E HN 0.531 nan 8.360 nan 0.000 0.416 270 I N 4.219 124.559 120.570 -0.385 0.000 2.406 270 I HA 0.136 4.309 4.170 0.005 0.000 0.290 270 I C 0.424 176.308 176.117 -0.388 0.000 0.999 270 I CA -0.439 60.645 61.300 -0.360 0.000 1.124 270 I CB 1.218 39.005 38.000 -0.354 0.000 1.289 270 I HN 0.704 nan 8.210 nan 0.000 0.441 271 Q N 7.023 126.618 119.800 -0.342 0.000 2.535 271 Q HA 0.571 4.915 4.340 0.005 0.000 0.228 271 Q C -0.668 175.162 176.000 -0.283 0.000 1.062 271 Q CA -0.054 55.581 55.803 -0.280 0.000 0.967 271 Q CB 1.275 29.880 28.738 -0.222 0.000 1.273 271 Q HN 0.734 nan 8.270 nan 0.000 0.554 272 M N -0.719 118.758 119.600 -0.205 0.000 2.853 272 M HA 0.516 4.999 4.480 0.005 0.000 0.273 272 M C -1.899 174.338 176.300 -0.106 0.000 1.128 272 M CA -0.798 54.403 55.300 -0.164 0.000 0.814 272 M CB 1.811 34.314 32.600 -0.161 0.000 1.667 272 M HN 0.638 nan 8.290 nan 0.000 0.519 273 S N -0.673 114.981 115.700 -0.077 0.000 2.558 273 S HA 0.658 5.131 4.470 0.005 0.000 0.277 273 S C -0.284 174.297 174.600 -0.033 0.000 1.143 273 S CA -0.104 58.067 58.200 -0.050 0.000 0.865 273 S CB 1.387 64.560 63.200 -0.045 0.000 1.102 273 S HN 1.672 nan 8.310 nan 0.000 0.454 274 S N 0.637 116.325 115.700 -0.021 0.000 3.587 274 S HA -0.097 4.376 4.470 0.005 0.000 0.337 274 S C 1.538 176.132 174.600 -0.010 0.000 1.119 274 S CA 1.480 59.673 58.200 -0.012 0.000 0.976 274 S CB -1.842 61.351 63.200 -0.011 0.000 0.922 274 S HN 2.624 nan 8.310 nan 0.000 0.503 275 G N 0.188 108.981 108.800 -0.012 0.000 2.245 275 G HA2 -0.347 3.616 3.960 0.005 0.000 0.264 275 G HA3 -0.347 3.616 3.960 0.005 0.000 0.264 275 G C -0.140 174.752 174.900 -0.014 0.000 0.985 275 G CA 0.305 45.401 45.100 -0.007 0.000 0.625 275 G HN 0.647 nan 8.290 nan 0.000 0.536 276 N N 0.410 119.097 118.700 -0.021 0.000 2.524 276 N HA 0.570 5.313 4.740 0.005 0.000 0.283 276 N C 0.357 175.837 175.510 -0.051 0.000 1.142 276 N CA -0.227 52.810 53.050 -0.021 0.000 0.984 276 N CB 1.276 39.755 38.487 -0.013 0.000 1.155 276 N HN 0.312 nan 8.380 nan 0.000 0.467 277 L N 1.619 122.818 121.223 -0.040 0.000 2.357 277 L HA 0.463 4.806 4.340 0.005 0.000 0.273 277 L C 0.082 176.833 176.870 -0.200 0.000 1.080 277 L CA -0.593 54.151 54.840 -0.159 0.000 0.803 277 L CB 0.697 42.688 42.059 -0.112 0.000 1.174 277 L HN 0.202 nan 8.230 nan 0.000 0.443 278 L N 2.240 123.191 121.223 -0.452 0.000 2.342 278 L HA 0.634 4.978 4.340 0.005 0.000 0.271 278 L C -0.987 175.488 176.870 -0.659 0.000 1.008 278 L CA -0.484 54.162 54.840 -0.324 0.000 0.818 278 L CB 1.704 43.641 42.059 -0.203 0.000 1.296 278 L HN 0.374 nan 8.230 nan 0.000 0.427 279 F N -1.167 118.718 119.950 -0.109 0.000 2.675 279 F HA 0.453 4.984 4.527 0.006 0.000 0.324 279 F C 0.148 175.799 175.800 -0.249 0.000 1.106 279 F CA -0.872 57.065 58.000 -0.105 0.000 0.970 279 F CB 1.899 40.905 39.000 0.010 0.000 1.385 279 F HN 0.146 nan 8.300 nan 0.000 0.489 280 T N 1.350 115.859 114.554 -0.075 0.000 2.910 280 T HA 0.507 4.860 4.350 0.005 0.000 0.323 280 T C 0.372 175.003 174.700 -0.116 0.000 1.091 280 T CA -0.631 61.191 62.100 -0.463 0.000 0.960 280 T CB 0.231 68.888 68.868 -0.352 0.000 1.024 280 T HN 0.851 nan 8.240 nan 0.000 0.509 281 G N 1.717 110.603 108.800 0.143 0.000 2.616 281 G HA2 0.476 4.439 3.960 0.005 0.000 0.268 281 G HA3 0.476 4.439 3.960 0.005 0.000 0.268 281 G C -1.017 173.891 174.900 0.013 0.000 1.213 281 G CA -0.492 44.769 45.100 0.268 0.000 0.926 281 G HN 0.722 nan 8.290 nan 0.000 0.523 282 H N -1.129 118.128 119.070 0.311 0.000 2.840 282 H HA 0.531 5.090 4.556 0.005 0.000 0.340 282 H C -0.385 174.983 175.328 0.066 0.000 1.004 282 H CA -0.555 55.588 56.048 0.159 0.000 1.288 282 H CB 1.629 31.450 29.762 0.099 0.000 1.607 282 H HN 0.274 nan 8.280 nan 0.000 0.522 283 L N 2.232 123.499 121.223 0.072 0.000 2.354 283 L HA 0.575 4.919 4.340 0.005 0.000 0.264 283 L C -0.409 176.420 176.870 -0.067 0.000 1.008 283 L CA -0.933 53.862 54.840 -0.074 0.000 0.819 283 L CB 2.358 44.311 42.059 -0.177 0.000 1.339 283 L HN 0.418 nan 8.230 nan 0.000 0.420 284 K N 1.341 121.678 120.400 -0.104 0.000 2.376 284 K HA 0.649 4.972 4.320 0.005 0.000 0.257 284 K C -1.566 174.954 176.600 -0.134 0.000 0.939 284 K CA -0.480 55.746 56.287 -0.101 0.000 0.809 284 K CB 1.969 34.416 32.500 -0.087 0.000 1.121 284 K HN 0.565 nan 8.250 nan 0.000 0.425 285 c N 1.346 119.860 118.600 -0.143 0.000 2.971 285 c HA 0.619 5.192 4.570 0.005 0.000 0.310 285 c C -0.895 173.110 174.090 -0.141 0.000 1.285 285 c CA -1.177 55.060 56.329 -0.153 0.000 1.593 285 c CB 1.786 44.194 42.510 -0.169 0.000 2.076 285 c HN 0.955 nan 8.230 nan 0.000 0.472 286 R N 0.925 121.359 120.500 -0.110 0.000 2.575 286 R HA 0.891 5.235 4.340 0.005 0.000 0.293 286 R C -1.612 174.817 176.300 0.215 0.000 0.983 286 R CA -0.543 55.552 56.100 -0.009 0.000 0.887 286 R CB 0.893 31.082 30.300 -0.185 0.000 1.184 286 R HN 0.730 nan 8.270 nan 0.000 0.445 287 L N -1.208 120.184 121.223 0.281 0.000 2.350 287 L HA 0.725 5.068 4.340 0.005 0.000 0.260 287 L C -0.609 176.331 176.870 0.116 0.000 1.015 287 L CA -1.172 53.814 54.840 0.243 0.000 0.821 287 L CB 2.321 44.382 42.059 0.005 0.000 1.370 287 L HN 0.690 nan 8.230 nan 0.000 0.416 288 R N 1.878 122.293 120.500 -0.143 0.000 2.621 288 R HA 0.655 4.999 4.340 0.005 0.000 0.292 288 R C -0.584 175.603 176.300 -0.188 0.000 0.969 288 R CA -0.649 55.218 56.100 -0.388 0.000 0.887 288 R CB 1.938 31.696 30.300 -0.903 0.000 1.180 288 R HN 0.982 nan 8.270 nan 0.000 0.450 289 M N 2.557 122.068 119.600 -0.147 0.000 2.405 289 M HA 0.051 4.534 4.480 0.005 0.000 0.292 289 M C 0.808 177.060 176.300 -0.080 0.000 1.111 289 M CA -0.148 55.106 55.300 -0.076 0.000 0.979 289 M CB 0.595 33.172 32.600 -0.038 0.000 1.426 289 M HN 0.567 nan 8.290 nan 0.000 0.509 290 D N 1.418 121.745 120.400 -0.123 0.000 2.311 290 D HA -0.194 4.449 4.640 0.005 0.000 0.212 290 D C 1.000 177.262 176.300 -0.062 0.000 0.972 290 D CA 1.270 55.212 54.000 -0.097 0.000 0.887 290 D CB -0.173 40.550 40.800 -0.128 0.000 0.915 290 D HN 0.334 nan 8.370 nan 0.000 0.497 291 K N -0.405 119.962 120.400 -0.054 0.000 2.372 291 K HA 0.283 4.606 4.320 0.005 0.000 0.200 291 K C 0.349 176.949 176.600 -0.000 0.000 1.022 291 K CA -0.254 56.018 56.287 -0.025 0.000 1.125 291 K CB 0.928 33.414 32.500 -0.024 0.000 0.855 291 K HN 0.145 nan 8.250 nan 0.000 0.524 292 L N 1.916 123.140 121.223 0.002 0.000 2.360 292 L HA 0.296 4.639 4.340 0.005 0.000 0.271 292 L C -0.158 176.735 176.870 0.038 0.000 1.057 292 L CA -0.514 54.345 54.840 0.031 0.000 0.803 292 L CB 1.470 43.540 42.059 0.017 0.000 1.207 292 L HN 0.165 nan 8.230 nan 0.000 0.445 293 Q N 2.080 121.927 119.800 0.079 0.000 2.534 293 Q HA 0.491 4.834 4.340 0.005 0.000 0.290 293 Q C -1.584 174.491 176.000 0.126 0.000 0.991 293 Q CA -1.042 54.802 55.803 0.068 0.000 0.783 293 Q CB 1.943 30.704 28.738 0.039 0.000 1.470 293 Q HN 0.420 nan 8.270 nan 0.000 0.406 294 L N 1.862 123.140 121.223 0.091 0.000 2.455 294 L HA 0.228 4.571 4.340 0.005 0.000 0.272 294 L C 0.324 177.230 176.870 0.060 0.000 1.174 294 L CA -0.192 54.718 54.840 0.116 0.000 0.869 294 L CB 0.205 42.293 42.059 0.049 0.000 1.130 294 L HN 0.604 nan 8.230 nan 0.000 0.474 295 K N 3.193 123.625 120.400 0.053 0.000 2.310 295 K HA 0.359 4.683 4.320 0.005 0.000 0.290 295 K C 0.711 177.194 176.600 -0.194 0.000 1.077 295 K CA 0.540 56.695 56.287 -0.220 0.000 0.922 295 K CB 0.438 32.523 32.500 -0.693 0.000 1.057 295 K HN 0.843 nan 8.250 nan 0.000 0.479 296 G N 3.704 112.385 108.800 -0.199 0.000 2.205 296 G HA2 -0.165 3.798 3.960 0.005 0.000 0.180 296 G HA3 -0.165 3.798 3.960 0.005 0.000 0.180 296 G C 0.130 174.901 174.900 -0.215 0.000 1.004 296 G CA -0.473 44.387 45.100 -0.400 0.000 0.670 296 G HN 0.485 nan 8.290 nan 0.000 0.496 297 M N 0.982 120.555 119.600 -0.045 0.000 2.252 297 M HA 0.370 4.853 4.480 0.005 0.000 0.321 297 M C 1.389 177.775 176.300 0.144 0.000 1.070 297 M CA 1.329 56.649 55.300 0.033 0.000 1.143 297 M CB -0.087 32.530 32.600 0.029 0.000 1.498 297 M HN 0.795 nan 8.290 nan 0.000 0.445 298 S N 0.881 116.669 115.700 0.147 0.000 3.886 298 S HA -0.148 4.325 4.470 0.005 0.000 0.398 298 S C -0.947 173.815 174.600 0.270 0.000 0.931 298 S CA 0.438 58.734 58.200 0.160 0.000 1.217 298 S CB -1.395 61.867 63.200 0.104 0.000 0.874 298 S HN 0.622 nan 8.310 nan 0.000 0.521 299 Y N 0.532 120.835 120.300 0.005 0.000 2.914 299 Y HA 0.718 5.271 4.550 0.005 0.000 0.315 299 Y C 0.814 176.723 175.900 0.014 0.000 1.345 299 Y CA -0.629 57.476 58.100 0.008 0.000 1.121 299 Y CB 0.813 39.277 38.460 0.006 0.000 1.363 299 Y HN 0.346 nan 8.280 nan 0.000 0.566 300 S N 0.436 116.249 115.700 0.187 0.000 2.651 300 S HA 0.517 4.991 4.470 0.005 0.000 0.291 300 S C -0.698 173.979 174.600 0.128 0.000 1.141 300 S CA -0.820 57.448 58.200 0.114 0.000 1.027 300 S CB 1.454 64.697 63.200 0.072 0.000 1.043 300 S HN 0.445 nan 8.310 nan 0.000 0.530 301 M N 2.117 121.775 119.600 0.097 0.000 2.151 301 M HA 0.335 4.818 4.480 0.005 0.000 0.349 301 M C -0.747 175.618 176.300 0.108 0.000 1.284 301 M CA -1.389 53.965 55.300 0.090 0.000 1.173 301 M CB -0.958 31.685 32.600 0.072 0.000 1.469 301 M HN 0.848 nan 8.290 nan 0.000 0.439 302 c N 2.980 121.644 118.600 0.106 0.000 1.898 302 c HA -0.036 4.537 4.570 0.005 0.000 0.408 302 c C 1.207 175.426 174.090 0.215 0.000 1.543 302 c CA 0.378 56.785 56.329 0.129 0.000 1.487 302 c CB -1.629 40.869 42.510 -0.021 0.000 2.688 302 c HN 0.819 nan 8.230 nan 0.000 0.577 303 T N 2.970 117.684 114.554 0.267 0.000 3.250 303 T HA 0.598 4.951 4.350 0.005 0.000 0.391 303 T C 0.322 175.143 174.700 0.201 0.000 1.502 303 T CA 0.481 62.697 62.100 0.193 0.000 1.320 303 T CB -0.271 68.663 68.868 0.110 0.000 1.102 303 T HN 1.114 nan 8.240 nan 0.000 0.610 304 G N 3.011 111.972 108.800 0.268 0.000 2.562 304 G HA2 0.483 4.446 3.960 0.005 0.000 0.190 304 G HA3 0.483 4.446 3.960 0.005 0.000 0.190 304 G C -1.725 173.219 174.900 0.074 0.000 1.196 304 G CA -0.739 44.397 45.100 0.061 0.000 0.986 304 G HN 0.506 nan 8.290 nan 0.000 0.512 305 K N -0.519 119.782 120.400 -0.164 0.000 2.385 305 K HA 0.707 5.030 4.320 0.005 0.000 0.248 305 K C -1.858 174.596 176.600 -0.244 0.000 0.955 305 K CA -0.503 55.734 56.287 -0.083 0.000 0.816 305 K CB 2.461 34.926 32.500 -0.059 0.000 1.250 305 K HN 0.278 nan 8.250 nan 0.000 0.434 306 F N 0.816 120.863 119.950 0.162 0.000 2.578 306 F HA 0.430 4.960 4.527 0.005 0.000 0.311 306 F C -0.334 175.515 175.800 0.081 0.000 1.094 306 F CA -0.950 57.133 58.000 0.139 0.000 0.923 306 F CB 1.874 40.941 39.000 0.111 0.000 1.230 306 F HN 0.085 nan 8.300 nan 0.000 0.450 307 K N 2.274 122.824 120.400 0.251 0.000 2.394 307 K HA 0.486 4.809 4.320 0.005 0.000 0.260 307 K C -1.076 175.611 176.600 0.144 0.000 0.967 307 K CA -0.838 55.541 56.287 0.154 0.000 0.855 307 K CB 2.206 34.764 32.500 0.097 0.000 1.101 307 K HN 0.389 nan 8.250 nan 0.000 0.433 308 V N 4.509 124.496 119.914 0.121 0.000 2.479 308 V HA -0.130 3.993 4.120 0.005 0.000 0.284 308 V C 1.832 177.975 176.094 0.082 0.000 0.981 308 V CA 0.365 62.723 62.300 0.097 0.000 1.139 308 V CB 0.096 31.971 31.823 0.087 0.000 0.947 308 V HN 0.686 nan 8.190 nan 0.000 0.468 309 V N 4.731 124.691 119.914 0.077 0.000 2.278 309 V HA -0.203 3.920 4.120 0.005 0.000 0.251 309 V C 1.033 177.154 176.094 0.045 0.000 1.062 309 V CA 2.607 64.940 62.300 0.055 0.000 1.038 309 V CB -0.896 30.953 31.823 0.043 0.000 0.646 309 V HN 1.110 nan 8.190 nan 0.000 0.447 310 K N -0.399 120.034 120.400 0.054 0.000 2.395 310 K HA 0.365 4.688 4.320 0.005 0.000 0.272 310 K C -0.941 175.704 176.600 0.076 0.000 0.984 310 K CA -0.928 55.392 56.287 0.055 0.000 0.816 310 K CB 0.756 33.281 32.500 0.042 0.000 1.504 310 K HN 0.151 nan 8.250 nan 0.000 0.375 311 E N 1.916 122.165 120.200 0.082 0.000 2.493 311 E HA 0.043 4.396 4.350 0.005 0.000 0.255 311 E C -0.194 176.480 176.600 0.123 0.000 0.999 311 E CA -0.159 56.304 56.400 0.106 0.000 0.934 311 E CB -0.043 29.718 29.700 0.101 0.000 0.940 311 E HN 0.312 nan 8.360 nan 0.000 0.473 312 I N 2.091 122.751 120.570 0.150 0.000 2.845 312 I HA -0.043 4.131 4.170 0.005 0.000 0.296 312 I C 0.506 176.715 176.117 0.154 0.000 1.216 312 I CA 0.347 61.725 61.300 0.129 0.000 1.438 312 I CB 0.353 38.457 38.000 0.173 0.000 1.342 312 I HN 0.665 nan 8.210 nan 0.000 0.577 313 A N 6.692 129.561 122.820 0.083 0.000 2.340 313 A HA 0.537 4.860 4.320 0.005 0.000 0.331 313 A C -0.475 177.153 177.584 0.073 0.000 1.140 313 A CA -0.647 51.456 52.037 0.109 0.000 0.801 313 A CB 0.922 19.989 19.000 0.111 0.000 1.234 313 A HN 0.740 nan 8.150 nan 0.000 0.469 314 E N 1.024 121.304 120.200 0.133 0.000 2.175 314 E HA 0.426 4.779 4.350 0.005 0.000 0.278 314 E C 0.088 176.734 176.600 0.077 0.000 0.969 314 E CA -0.415 56.058 56.400 0.122 0.000 0.796 314 E CB 1.658 31.482 29.700 0.207 0.000 1.104 314 E HN 0.797 nan 8.360 nan 0.000 0.395 315 T N -0.076 114.509 114.554 0.052 0.000 2.849 315 T HA 0.121 4.474 4.350 0.005 0.000 0.276 315 T C 0.887 175.556 174.700 -0.051 0.000 0.971 315 T CA -0.489 61.637 62.100 0.044 0.000 0.949 315 T CB 1.023 69.973 68.868 0.137 0.000 1.093 315 T HN 0.398 nan 8.240 nan 0.000 0.545 316 Q N -0.585 119.075 119.800 -0.233 0.000 2.444 316 Q HA 0.062 4.405 4.340 0.005 0.000 0.206 316 Q C -0.036 175.624 176.000 -0.567 0.000 0.948 316 Q CA 0.521 56.075 55.803 -0.415 0.000 0.946 316 Q CB -0.110 28.306 28.738 -0.537 0.000 1.027 316 Q HN 0.771 nan 8.270 nan 0.000 0.513 317 H N -1.725 117.397 119.070 0.086 0.000 2.505 317 H HA 0.294 4.854 4.556 0.005 0.000 0.260 317 H C 0.650 175.968 175.328 -0.017 0.000 1.168 317 H CA 0.026 56.129 56.048 0.091 0.000 0.945 317 H CB 0.697 30.605 29.762 0.243 0.000 1.800 317 H HN 0.234 nan 8.280 nan 0.000 0.586 318 G N 1.472 110.279 108.800 0.012 0.000 2.225 318 G HA2 -0.329 3.634 3.960 0.005 0.000 0.267 318 G HA3 -0.329 3.634 3.960 0.005 0.000 0.267 318 G C 0.440 175.258 174.900 -0.136 0.000 1.024 318 G CA 0.850 45.893 45.100 -0.094 0.000 0.784 318 G HN 0.696 nan 8.290 nan 0.000 0.507 319 T N -2.263 112.257 114.554 -0.058 0.000 2.887 319 T HA 0.801 5.155 4.350 0.005 0.000 0.292 319 T C 0.017 174.653 174.700 -0.107 0.000 1.087 319 T CA -0.528 61.517 62.100 -0.092 0.000 1.009 319 T CB 2.747 71.606 68.868 -0.015 0.000 1.203 319 T HN 1.276 nan 8.240 nan 0.000 0.518 320 I N -1.373 119.084 120.570 -0.190 0.000 2.785 320 I HA 0.844 5.017 4.170 0.005 0.000 0.302 320 I C -1.410 174.608 176.117 -0.166 0.000 1.069 320 I CA -1.660 59.490 61.300 -0.249 0.000 1.045 320 I CB 2.400 40.051 38.000 -0.582 0.000 1.236 320 I HN 0.417 nan 8.210 nan 0.000 0.429 321 V N 5.562 125.407 119.914 -0.116 0.000 2.326 321 V HA 0.435 4.558 4.120 0.005 0.000 0.281 321 V C -0.035 176.001 176.094 -0.098 0.000 1.015 321 V CA -0.280 61.960 62.300 -0.099 0.000 0.823 321 V CB 1.066 32.888 31.823 -0.003 0.000 1.009 321 V HN 0.509 nan 8.190 nan 0.000 0.436 322 I N 4.740 125.239 120.570 -0.119 0.000 2.312 322 I HA 0.466 4.639 4.170 0.005 0.000 0.290 322 I C 0.590 176.672 176.117 -0.059 0.000 1.008 322 I CA -0.377 60.891 61.300 -0.053 0.000 1.226 322 I CB 0.912 38.921 38.000 0.015 0.000 1.371 322 I HN 0.423 nan 8.210 nan 0.000 0.468 323 R N 5.806 126.299 120.500 -0.012 0.000 2.308 323 R HA 0.611 4.954 4.340 0.005 0.000 0.305 323 R C -0.800 175.524 176.300 0.039 0.000 1.053 323 R CA -0.260 55.844 56.100 0.005 0.000 0.957 323 R CB 1.466 31.798 30.300 0.053 0.000 1.022 323 R HN 0.611 nan 8.270 nan 0.000 0.461 324 V N 0.728 120.675 119.914 0.055 0.000 3.147 324 V HA 0.570 4.693 4.120 0.005 0.000 0.306 324 V C -1.613 174.609 176.094 0.212 0.000 1.209 324 V CA -1.004 61.378 62.300 0.137 0.000 1.023 324 V CB 2.160 34.034 31.823 0.085 0.000 1.059 324 V HN 0.890 nan 8.190 nan 0.000 0.435 325 Q N 2.390 122.371 119.800 0.301 0.000 2.284 325 Q HA 0.515 4.859 4.340 0.005 0.000 0.269 325 Q C -1.261 174.898 176.000 0.264 0.000 1.026 325 Q CA -0.752 55.205 55.803 0.258 0.000 0.831 325 Q CB 2.160 30.985 28.738 0.145 0.000 1.322 325 Q HN 0.886 nan 8.270 nan 0.000 0.419 329 D N 0.490 120.280 120.400 -1.016 0.000 2.836 329 D HA 0.335 4.978 4.640 0.005 0.000 0.221 329 D C 0.809 176.884 176.300 -0.375 0.000 1.062 329 D CA 1.993 55.648 54.000 -0.575 0.000 1.264 329 D CB -0.364 40.249 40.800 -0.311 0.000 1.161 329 D HN 0.921 nan 8.370 nan 0.000 0.451 330 G N -0.670 107.979 108.800 -0.251 0.000 2.322 330 G HA2 0.177 4.140 3.960 0.005 0.000 0.295 330 G HA3 0.177 4.140 3.960 0.005 0.000 0.295 330 G C -0.537 174.502 174.900 0.231 0.000 1.369 330 G CA -0.525 44.675 45.100 0.167 0.000 0.821 330 G HN 0.170 nan 8.290 nan 0.000 0.536 331 S N -0.223 115.588 115.700 0.185 0.000 2.617 331 S HA 0.450 4.923 4.470 0.005 0.000 0.255 331 S C -2.630 172.079 174.600 0.182 0.000 1.318 331 S CA -0.726 57.553 58.200 0.131 0.000 0.978 331 S CB 0.708 63.951 63.200 0.073 0.000 0.961 331 S HN 0.388 nan 8.310 nan 0.000 0.582 332 P HA 0.303 nan 4.420 nan 0.000 0.274 332 P C -0.549 176.914 177.300 0.272 0.000 1.291 332 P CA -0.236 62.979 63.100 0.191 0.000 0.815 332 P CB -0.296 31.524 31.700 0.200 0.000 0.897 333 c N 1.849 120.542 118.600 0.154 0.000 2.973 333 c HA 0.580 5.153 4.570 0.005 0.000 0.329 333 c C 0.219 174.333 174.090 0.040 0.000 1.327 333 c CA -1.395 55.034 56.329 0.166 0.000 1.632 333 c CB 1.150 43.728 42.510 0.112 0.000 2.098 333 c HN 0.308 nan 8.230 nan 0.000 0.469 334 K N 0.197 120.630 120.400 0.055 0.000 2.180 334 K HA 0.544 4.867 4.320 0.005 0.000 0.251 334 K C -0.788 175.818 176.600 0.009 0.000 1.014 334 K CA 0.088 56.374 56.287 -0.002 0.000 0.913 334 K CB 0.404 32.920 32.500 0.027 0.000 1.008 334 K HN 0.564 nan 8.250 nan 0.000 0.490 335 I N 2.696 123.266 120.570 -0.000 0.000 2.474 335 I HA 0.240 4.413 4.170 0.005 0.000 0.294 335 I C -2.281 173.836 176.117 0.001 0.000 1.005 335 I CA -2.457 58.836 61.300 -0.011 0.000 1.113 335 I CB 1.996 39.934 38.000 -0.103 0.000 1.289 335 I HN 0.266 nan 8.210 nan 0.000 0.436 336 P HA 0.250 nan 4.420 nan 0.000 0.274 336 P C -1.120 176.167 177.300 -0.021 0.000 1.504 336 P CA 0.019 63.123 63.100 0.007 0.000 1.011 336 P CB 0.054 31.765 31.700 0.017 0.000 1.366 337 F N 2.511 122.394 119.950 -0.111 0.000 2.492 337 F HA 0.583 5.114 4.527 0.005 0.000 0.327 337 F C 0.120 175.877 175.800 -0.072 0.000 1.079 337 F CA -0.445 57.484 58.000 -0.118 0.000 0.967 337 F CB 1.730 40.651 39.000 -0.132 0.000 1.169 337 F HN 0.144 nan 8.300 nan 0.000 0.472 338 E N 5.401 125.445 120.200 -0.260 0.000 2.597 338 E HA 0.315 4.668 4.350 0.005 0.000 0.310 338 E C -1.827 174.682 176.600 -0.151 0.000 0.970 338 E CA -0.409 55.950 56.400 -0.068 0.000 0.819 338 E CB 1.236 30.907 29.700 -0.048 0.000 1.267 338 E HN 0.585 nan 8.360 nan 0.000 0.411 339 I N 5.681 126.249 120.570 -0.004 0.000 2.328 339 I HA 0.378 4.551 4.170 0.005 0.000 0.287 339 I C 0.171 176.320 176.117 0.053 0.000 1.012 339 I CA -0.214 61.094 61.300 0.013 0.000 1.195 339 I CB 0.829 38.870 38.000 0.068 0.000 1.350 339 I HN 0.426 nan 8.210 nan 0.000 0.464 340 M N 3.861 123.507 119.600 0.077 0.000 2.826 340 M HA 0.396 4.879 4.480 0.005 0.000 0.288 340 M C -0.544 175.841 176.300 0.142 0.000 1.141 340 M CA -0.942 54.422 55.300 0.107 0.000 0.816 340 M CB 1.284 33.939 32.600 0.093 0.000 1.704 340 M HN 0.469 nan 8.290 nan 0.000 0.497 341 D N -0.133 120.361 120.400 0.157 0.000 2.433 341 D HA 0.213 4.856 4.640 0.005 0.000 0.255 341 D C 0.733 177.133 176.300 0.166 0.000 1.226 341 D CA -0.453 53.635 54.000 0.148 0.000 1.015 341 D CB 0.492 41.402 40.800 0.184 0.000 1.091 341 D HN 0.526 nan 8.370 nan 0.000 0.527 342 L N -0.919 120.359 121.223 0.092 0.000 2.187 342 L HA -0.132 4.211 4.340 0.005 0.000 0.213 342 L C 1.919 178.926 176.870 0.228 0.000 1.100 342 L CA 1.373 56.252 54.840 0.066 0.000 0.765 342 L CB -0.422 41.629 42.059 -0.014 0.000 0.904 342 L HN 0.490 nan 8.230 nan 0.000 0.437 343 E N -0.152 120.144 120.200 0.160 0.000 2.479 343 E HA -0.042 4.311 4.350 0.005 0.000 0.193 343 E C 0.086 176.735 176.600 0.082 0.000 1.049 343 E CA -0.128 56.341 56.400 0.115 0.000 0.870 343 E CB 0.315 30.056 29.700 0.070 0.000 0.944 343 E HN 0.285 nan 8.360 nan 0.000 0.492 344 K N 0.062 120.533 120.400 0.119 0.000 3.069 344 K HA -0.275 4.049 4.320 0.005 0.000 0.267 344 K C 0.797 177.377 176.600 -0.033 0.000 1.082 344 K CA 0.480 56.797 56.287 0.050 0.000 0.782 344 K CB -0.968 31.532 32.500 -0.000 0.000 1.230 344 K HN 0.155 nan 8.250 nan 0.000 0.488 345 R N -0.134 120.308 120.500 -0.097 0.000 2.074 345 R HA 0.047 4.390 4.340 0.005 0.000 0.218 345 R C 0.516 176.573 176.300 -0.406 0.000 1.137 345 R CA 1.052 56.953 56.100 -0.331 0.000 0.998 345 R CB 0.080 30.034 30.300 -0.578 0.000 0.895 345 R HN 0.399 nan 8.270 nan 0.000 0.442 346 H N -0.984 118.107 119.070 0.035 0.000 2.710 346 H HA 0.357 4.916 4.556 0.005 0.000 0.361 346 H C -0.649 174.699 175.328 0.033 0.000 1.175 346 H CA -0.986 55.080 56.048 0.030 0.000 1.206 346 H CB 1.260 31.039 29.762 0.029 0.000 1.750 346 H HN -0.236 nan 8.280 nan 0.000 0.553 347 V N 2.501 122.510 119.914 0.160 0.000 2.546 347 V HA 0.269 4.393 4.120 0.005 0.000 0.284 347 V C 0.094 176.243 176.094 0.091 0.000 1.050 347 V CA -0.397 61.962 62.300 0.099 0.000 0.981 347 V CB 0.416 32.281 31.823 0.070 0.000 0.990 347 V HN 0.454 nan 8.190 nan 0.000 0.474 348 L N 2.787 124.055 121.223 0.075 0.000 2.303 348 L HA 0.894 5.237 4.340 0.005 0.000 0.256 348 L C 0.838 177.732 176.870 0.040 0.000 1.034 348 L CA -0.317 54.556 54.840 0.056 0.000 0.832 348 L CB 1.913 44.009 42.059 0.063 0.000 1.403 348 L HN 0.923 nan 8.230 nan 0.000 0.419 349 G N 1.360 110.170 108.800 0.017 0.000 2.740 349 G HA2 -0.176 3.787 3.960 0.005 0.000 0.250 349 G HA3 -0.176 3.787 3.960 0.005 0.000 0.250 349 G C -0.775 174.127 174.900 0.002 0.000 1.358 349 G CA 0.377 45.473 45.100 -0.007 0.000 0.897 349 G HN 0.987 nan 8.290 nan 0.000 0.567 350 R N -2.305 118.186 120.500 -0.016 0.000 2.712 350 R HA 0.726 5.069 4.340 0.005 0.000 0.272 350 R C -0.973 175.297 176.300 -0.051 0.000 1.032 350 R CA -1.092 54.998 56.100 -0.016 0.000 0.874 350 R CB 0.650 30.931 30.300 -0.031 0.000 1.256 350 R HN 0.631 nan 8.270 nan 0.000 0.468 351 L N 1.599 122.781 121.223 -0.067 0.000 2.350 351 L HA 0.347 4.690 4.340 0.005 0.000 0.275 351 L C 0.435 177.247 176.870 -0.096 0.000 1.099 351 L CA -0.637 54.116 54.840 -0.146 0.000 0.808 351 L CB 0.981 42.923 42.059 -0.195 0.000 1.149 351 L HN 0.659 nan 8.230 nan 0.000 0.442 352 I N 0.083 120.603 120.570 -0.084 0.000 2.927 352 I HA 0.040 4.214 4.170 0.005 0.000 0.268 352 I C 1.070 177.219 176.117 0.052 0.000 1.153 352 I CA 0.698 61.999 61.300 0.002 0.000 1.459 352 I CB -0.394 37.644 38.000 0.063 0.000 1.149 352 I HN 0.483 nan 8.210 nan 0.000 0.443 353 T N 3.537 118.085 114.554 -0.009 0.000 2.832 353 T HA 0.457 4.810 4.350 0.005 0.000 0.296 353 T C 0.068 174.706 174.700 -0.103 0.000 0.968 353 T CA -0.003 62.069 62.100 -0.048 0.000 1.107 353 T CB 1.733 70.485 68.868 -0.193 0.000 0.916 353 T HN -0.183 nan 8.240 nan 0.000 0.517 354 V N 4.005 123.879 119.914 -0.066 0.000 2.769 354 V HA 0.456 4.579 4.120 0.005 0.000 0.312 354 V C 0.564 176.624 176.094 -0.057 0.000 1.061 354 V CA -1.185 61.077 62.300 -0.064 0.000 0.931 354 V CB 1.658 33.459 31.823 -0.035 0.000 1.010 354 V HN 0.921 nan 8.190 nan 0.000 0.433 355 N N 2.150 120.818 118.700 -0.054 0.000 2.705 355 N HA -0.118 4.625 4.740 0.005 0.000 0.255 355 N C -2.189 173.275 175.510 -0.077 0.000 1.008 355 N CA 0.373 53.392 53.050 -0.053 0.000 0.742 355 N CB -0.522 37.941 38.487 -0.039 0.000 0.906 355 N HN 0.586 nan 8.380 nan 0.000 0.541 356 P HA 0.145 nan 4.420 nan 0.000 0.265 356 P C 0.102 177.345 177.300 -0.096 0.000 1.193 356 P CA 0.457 63.486 63.100 -0.119 0.000 0.765 356 P CB 0.726 32.322 31.700 -0.174 0.000 0.823 357 I N 1.524 122.039 120.570 -0.092 0.000 2.994 357 I HA 0.306 4.479 4.170 0.005 0.000 0.306 357 I C -0.437 175.653 176.117 -0.044 0.000 1.195 357 I CA -1.430 59.819 61.300 -0.086 0.000 1.001 357 I CB 2.642 40.544 38.000 -0.162 0.000 1.244 357 I HN -0.003 nan 8.210 nan 0.000 0.437 358 V N 2.541 122.443 119.914 -0.020 0.000 2.394 358 V HA 0.267 4.390 4.120 0.005 0.000 0.282 358 V C 0.551 176.673 176.094 0.046 0.000 1.031 358 V CA -0.129 62.183 62.300 0.021 0.000 0.881 358 V CB 1.258 33.084 31.823 0.006 0.000 0.982 358 V HN 0.902 nan 8.190 nan 0.000 0.451 359 T N 3.265 117.851 114.554 0.054 0.000 3.039 359 T HA 0.182 4.536 4.350 0.005 0.000 0.250 359 T C 0.400 175.148 174.700 0.080 0.000 1.052 359 T CA 0.623 62.762 62.100 0.066 0.000 1.125 359 T CB 0.185 69.083 68.868 0.051 0.000 0.908 359 T HN 0.751 nan 8.240 nan 0.000 0.473 360 E N 0.475 120.724 120.200 0.082 0.000 2.393 360 E HA 0.409 4.762 4.350 0.005 0.000 0.273 360 E C -1.076 175.582 176.600 0.097 0.000 0.918 360 E CA -0.857 55.592 56.400 0.082 0.000 0.773 360 E CB 2.123 31.863 29.700 0.066 0.000 1.275 360 E HN -0.028 nan 8.360 nan 0.000 0.451 361 K N 1.463 121.913 120.400 0.083 0.000 2.339 361 K HA 0.072 4.396 4.320 0.005 0.000 0.286 361 K C -1.077 175.559 176.600 0.060 0.000 1.050 361 K CA 0.155 56.488 56.287 0.076 0.000 0.956 361 K CB 0.172 32.691 32.500 0.033 0.000 0.990 361 K HN 0.522 nan 8.250 nan 0.000 0.475 362 D N 1.935 122.375 120.400 0.068 0.000 2.872 362 D HA -0.143 4.500 4.640 0.005 0.000 0.248 362 D C -1.455 174.882 176.300 0.061 0.000 1.104 362 D CA 1.534 55.567 54.000 0.056 0.000 0.784 362 D CB -0.826 39.994 40.800 0.033 0.000 1.036 362 D HN 0.510 nan 8.370 nan 0.000 0.426 363 S N -0.634 115.113 115.700 0.079 0.000 2.496 363 S HA 0.568 5.041 4.470 0.005 0.000 0.221 363 S C -2.876 171.775 174.600 0.086 0.000 1.260 363 S CA -1.509 56.738 58.200 0.078 0.000 1.181 363 S CB 2.042 65.290 63.200 0.079 0.000 1.136 363 S HN -0.129 nan 8.310 nan 0.000 0.467 364 P HA -0.003 nan 4.420 nan 0.000 0.253 364 P C -0.603 176.740 177.300 0.072 0.000 1.159 364 P CA 0.265 63.412 63.100 0.079 0.000 0.779 364 P CB 0.268 32.005 31.700 0.063 0.000 0.745 365 V N 5.516 125.458 119.914 0.046 0.000 2.270 365 V HA 0.107 4.230 4.120 0.005 0.000 0.263 365 V C 0.700 176.721 176.094 -0.122 0.000 1.066 365 V CA -0.596 61.693 62.300 -0.019 0.000 0.857 365 V CB -0.110 31.713 31.823 -0.001 0.000 1.099 365 V HN 0.497 nan 8.190 nan 0.000 0.476 366 N N 4.968 123.518 118.700 -0.250 0.000 2.454 366 N HA 0.328 5.071 4.740 0.005 0.000 0.254 366 N C -0.556 174.651 175.510 -0.504 0.000 1.228 366 N CA 0.364 53.114 53.050 -0.501 0.000 0.900 366 N CB 1.563 39.311 38.487 -1.231 0.000 1.089 366 N HN 0.487 nan 8.380 nan 0.000 0.449 367 I N 0.931 121.247 120.570 -0.424 0.000 2.512 367 I HA 0.120 4.293 4.170 0.005 0.000 0.287 367 I C -0.127 175.778 176.117 -0.353 0.000 1.069 367 I CA -0.524 60.537 61.300 -0.398 0.000 1.056 367 I CB 2.270 40.023 38.000 -0.412 0.000 1.229 367 I HN 0.430 nan 8.210 nan 0.000 0.429 368 E N 5.997 126.028 120.200 -0.281 0.000 2.174 368 E HA 0.759 5.112 4.350 0.005 0.000 0.282 368 E C -1.235 175.244 176.600 -0.201 0.000 0.992 368 E CA -0.417 55.894 56.400 -0.147 0.000 0.803 368 E CB 1.608 31.351 29.700 0.071 0.000 1.090 368 E HN 0.717 nan 8.360 nan 0.000 0.396 369 A N 4.088 126.784 122.820 -0.207 0.000 2.527 369 A HA 0.447 4.770 4.320 0.005 0.000 0.293 369 A C -1.196 176.292 177.584 -0.160 0.000 1.117 369 A CA -0.774 51.138 52.037 -0.210 0.000 0.723 369 A CB 1.697 20.551 19.000 -0.243 0.000 1.313 369 A HN 0.740 nan 8.150 nan 0.000 0.411 370 E N 1.373 121.488 120.200 -0.141 0.000 2.141 370 E HA 0.519 4.872 4.350 0.005 0.000 0.259 370 E C -2.728 173.782 176.600 -0.149 0.000 0.883 370 E CA -1.944 54.353 56.400 -0.170 0.000 0.744 370 E CB 1.281 30.867 29.700 -0.189 0.000 1.150 370 E HN 0.347 nan 8.360 nan 0.000 0.420 371 P HA 0.227 nan 4.420 nan 0.000 0.282 371 P C -2.546 174.661 177.300 -0.156 0.000 1.249 371 P CA -1.438 61.583 63.100 -0.131 0.000 0.806 371 P CB 0.558 32.164 31.700 -0.157 0.000 0.984 372 P HA 0.101 nan 4.420 nan 0.000 0.274 372 P C -0.473 176.755 177.300 -0.121 0.000 1.260 372 P CA -0.073 62.986 63.100 -0.069 0.000 0.793 372 P CB 0.438 32.150 31.700 0.019 0.000 1.048 373 F N -0.263 119.663 119.950 -0.040 0.000 2.471 373 F HA 0.412 4.942 4.527 0.005 0.000 0.353 373 F C 1.736 177.479 175.800 -0.095 0.000 1.113 373 F CA 2.132 60.078 58.000 -0.089 0.000 1.262 373 F CB 0.008 38.963 39.000 -0.075 0.000 1.146 373 F HN 0.772 nan 8.300 nan 0.000 0.578 374 G N 2.954 111.729 108.800 -0.042 0.000 2.503 374 G HA2 -0.181 3.782 3.960 0.005 0.000 0.235 374 G HA3 -0.181 3.782 3.960 0.005 0.000 0.235 374 G C -1.202 173.739 174.900 0.068 0.000 1.179 374 G CA -0.570 44.536 45.100 0.009 0.000 0.944 374 G HN 0.535 nan 8.290 nan 0.000 0.580 375 D N 1.420 121.930 120.400 0.184 0.000 2.175 375 D HA 0.640 5.283 4.640 0.005 0.000 0.248 375 D C 0.438 176.781 176.300 0.071 0.000 1.047 375 D CA 0.847 54.930 54.000 0.139 0.000 0.883 375 D CB 1.479 42.333 40.800 0.089 0.000 1.180 375 D HN 1.157 nan 8.370 nan 0.000 0.438 376 S N 0.506 116.236 115.700 0.049 0.000 2.552 376 S HA 0.389 4.862 4.470 0.005 0.000 0.272 376 S C -1.446 173.173 174.600 0.033 0.000 1.150 376 S CA -0.965 57.268 58.200 0.054 0.000 0.849 376 S CB 0.853 64.115 63.200 0.104 0.000 1.113 376 S HN 0.406 nan 8.310 nan 0.000 0.458 377 Y N 0.897 121.239 120.300 0.069 0.000 2.328 377 Y HA 0.546 5.099 4.550 0.005 0.000 0.337 377 Y C -0.063 175.818 175.900 -0.031 0.000 1.008 377 Y CA -0.945 57.175 58.100 0.034 0.000 1.129 377 Y CB 1.254 39.720 38.460 0.010 0.000 1.185 377 Y HN 0.565 nan 8.280 nan 0.000 0.476 378 I N 6.151 126.820 120.570 0.166 0.000 2.287 378 I HA 0.141 4.314 4.170 0.005 0.000 0.290 378 I C -0.751 175.239 176.117 -0.210 0.000 1.069 378 I CA -0.411 60.825 61.300 -0.107 0.000 1.237 378 I CB 0.345 38.283 38.000 -0.104 0.000 1.418 378 I HN 0.403 nan 8.210 nan 0.000 0.481 379 I N 7.970 128.354 120.570 -0.309 0.000 2.269 379 I HA 0.304 4.477 4.170 0.005 0.000 0.293 379 I C 0.253 176.128 176.117 -0.403 0.000 1.106 379 I CA -0.231 60.896 61.300 -0.288 0.000 1.248 379 I CB 0.005 37.884 38.000 -0.201 0.000 1.444 379 I HN 0.404 nan 8.210 nan 0.000 0.497 380 I N 5.332 125.688 120.570 -0.357 0.000 2.321 380 I HA 0.627 4.801 4.170 0.005 0.000 0.291 380 I C 0.893 176.889 176.117 -0.202 0.000 0.998 380 I CA -0.036 61.040 61.300 -0.373 0.000 1.227 380 I CB 1.245 39.014 38.000 -0.385 0.000 1.368 380 I HN 0.767 nan 8.210 nan 0.000 0.466 381 G N 4.810 113.524 108.800 -0.143 0.000 2.526 381 G HA2 -0.013 3.950 3.960 0.005 0.000 0.250 381 G HA3 -0.013 3.950 3.960 0.005 0.000 0.250 381 G C -0.789 174.173 174.900 0.103 0.000 1.289 381 G CA -0.455 44.722 45.100 0.128 0.000 0.947 381 G HN 0.711 nan 8.290 nan 0.000 0.517 382 V N -3.370 116.638 119.914 0.157 0.000 3.145 382 V HA 0.790 4.913 4.120 0.005 0.000 0.311 382 V C 1.448 177.582 176.094 0.066 0.000 1.238 382 V CA 0.277 62.632 62.300 0.092 0.000 1.066 382 V CB 1.438 33.322 31.823 0.102 0.000 1.144 382 V HN 1.009 nan 8.190 nan 0.000 0.465 383 E N 0.412 120.637 120.200 0.041 0.000 2.442 383 E HA -0.089 4.264 4.350 0.005 0.000 0.210 383 E C -1.379 175.233 176.600 0.020 0.000 1.239 383 E CA 0.683 57.096 56.400 0.023 0.000 0.976 383 E CB -0.382 29.326 29.700 0.013 0.000 0.947 383 E HN 0.636 nan 8.360 nan 0.000 0.590 384 P HA 0.150 nan 4.420 nan 0.000 0.203 384 P C 0.180 177.492 177.300 0.020 0.000 1.106 384 P CA 0.295 63.406 63.100 0.018 0.000 0.918 384 P CB 0.609 32.320 31.700 0.018 0.000 0.754 385 G N 0.633 109.456 108.800 0.039 0.000 4.782 385 G HA2 0.142 4.105 3.960 0.005 0.000 0.327 385 G HA3 0.142 4.105 3.960 0.005 0.000 0.327 385 G C -0.585 174.346 174.900 0.051 0.000 1.466 385 G CA -0.116 45.007 45.100 0.039 0.000 1.017 385 G HN 0.041 nan 8.290 nan 0.000 0.543 386 Q N 0.690 120.504 119.800 0.023 0.000 2.262 386 Q HA 0.042 4.386 4.340 0.005 0.000 0.298 386 Q C -0.135 175.849 176.000 -0.026 0.000 1.083 386 Q CA -0.245 55.558 55.803 0.001 0.000 0.962 386 Q CB 0.579 29.294 28.738 -0.039 0.000 1.104 386 Q HN 0.320 nan 8.270 nan 0.000 0.376 387 L N 5.757 126.968 121.223 -0.020 0.000 2.448 387 L HA 0.048 4.392 4.340 0.005 0.000 0.278 387 L C -0.549 176.281 176.870 -0.067 0.000 1.201 387 L CA 0.432 55.256 54.840 -0.025 0.000 1.036 387 L CB -0.178 41.881 42.059 0.000 0.000 1.325 387 L HN 0.356 nan 8.230 nan 0.000 0.441 388 K N 4.571 124.915 120.400 -0.092 0.000 2.315 388 K HA 0.353 4.676 4.320 0.005 0.000 0.291 388 K C -0.785 175.875 176.600 0.099 0.000 1.074 388 K CA 0.281 56.490 56.287 -0.131 0.000 0.936 388 K CB 0.037 32.279 32.500 -0.430 0.000 1.049 388 K HN 0.375 nan 8.250 nan 0.000 0.471 389 L N 3.176 124.512 121.223 0.189 0.000 2.305 389 L HA 0.362 4.705 4.340 0.005 0.000 0.284 389 L C -0.275 176.797 176.870 0.337 0.000 1.013 389 L CA -1.000 53.980 54.840 0.234 0.000 0.819 389 L CB 1.309 43.465 42.059 0.161 0.000 1.227 389 L HN 0.543 nan 8.230 nan 0.000 0.417 390 N N 2.464 121.325 118.700 0.267 0.000 2.525 390 N HA 0.313 5.056 4.740 0.005 0.000 0.271 390 N C -1.195 174.442 175.510 0.212 0.000 1.194 390 N CA -0.069 53.038 53.050 0.096 0.000 0.964 390 N CB 1.063 39.529 38.487 -0.034 0.000 1.126 390 N HN 0.516 nan 8.380 nan 0.000 0.452 391 W N 3.403 124.694 121.300 -0.015 0.000 3.274 391 W HA 0.422 5.085 4.660 0.005 0.000 0.327 391 W C -2.094 174.470 176.519 0.076 0.000 1.172 391 W CA -0.721 56.644 57.345 0.033 0.000 1.217 391 W CB 1.104 30.571 29.460 0.012 0.000 1.376 391 W HN 0.353 nan 8.180 nan 0.000 0.507 392 F N 6.172 125.651 119.950 -0.786 0.000 2.499 392 F HA 0.431 4.961 4.527 0.005 0.000 0.333 392 F C -0.771 174.823 175.800 -0.344 0.000 1.138 392 F CA -0.783 56.984 58.000 -0.388 0.000 0.945 392 F CB 1.154 39.963 39.000 -0.318 0.000 1.181 392 F HN 0.257 nan 8.300 nan 0.000 0.435 393 K N 7.348 127.284 120.400 -0.773 0.000 2.263 393 K HA 0.322 4.646 4.320 0.005 0.000 0.272 393 K C -0.724 175.451 176.600 -0.708 0.000 1.033 393 K CA -0.582 55.423 56.287 -0.470 0.000 0.884 393 K CB 0.927 33.280 32.500 -0.244 0.000 1.107 393 K HN 0.829 nan 8.250 nan 0.000 0.460 394 K N 0.000 120.153 120.400 -0.412 0.000 2.780 394 K HA 0.000 4.323 4.320 0.005 0.000 0.191 394 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 394 K CB 0.000 32.590 32.500 0.150 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543