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 1iok_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.205 123.030 122.820 0.009 0.000 2.624 3 A HA 0.415 4.735 4.320 0.000 0.000 0.231 3 A C 0.169 177.761 177.584 0.013 0.000 1.034 3 A CA 1.081 53.126 52.037 0.014 0.000 0.754 3 A CB -0.436 18.574 19.000 0.017 0.000 0.953 3 A HN 0.639 nan 8.150 nan 0.000 0.509 4 K N 1.761 122.174 120.400 0.021 0.000 2.426 4 K HA 0.428 4.748 4.320 0.000 0.000 0.251 4 K C -0.976 175.654 176.600 0.050 0.000 0.941 4 K CA -0.699 55.602 56.287 0.023 0.000 0.808 4 K CB 2.374 34.881 32.500 0.012 0.000 1.265 4 K HN 0.771 nan 8.250 nan 0.000 0.432 5 E N 2.126 122.377 120.200 0.085 0.000 2.113 5 E HA 0.246 4.596 4.350 0.000 0.000 0.273 5 E C -1.118 175.592 176.600 0.183 0.000 0.924 5 E CA -0.625 55.864 56.400 0.148 0.000 0.764 5 E CB 1.918 31.767 29.700 0.249 0.000 1.104 5 E HN 0.202 nan 8.360 nan 0.000 0.406 6 V N 4.731 124.674 119.914 0.049 0.000 2.347 6 V HA 0.245 4.365 4.120 0.000 0.000 0.280 6 V C 0.025 175.949 176.094 -0.284 0.000 1.021 6 V CA -0.567 61.661 62.300 -0.120 0.000 0.847 6 V CB 1.324 33.017 31.823 -0.217 0.000 0.990 6 V HN 0.479 nan 8.190 nan 0.000 0.444 7 K N 3.852 124.069 120.400 -0.305 0.000 2.159 7 K HA 0.693 5.013 4.320 0.000 0.000 0.266 7 K C -1.063 175.262 176.600 -0.458 0.000 0.975 7 K CA -0.162 55.898 56.287 -0.379 0.000 0.865 7 K CB 1.273 33.429 32.500 -0.573 0.000 1.087 7 K HN 0.429 nan 8.250 nan 0.000 0.446 8 F N 1.399 121.322 119.950 -0.045 0.000 2.613 8 F HA 0.343 4.870 4.527 0.000 0.000 0.342 8 F C 1.199 176.984 175.800 -0.024 0.000 1.066 8 F CA -0.719 57.272 58.000 -0.016 0.000 1.002 8 F CB 0.785 39.778 39.000 -0.012 0.000 1.319 8 F HN 0.663 nan 8.300 nan 0.000 0.495 9 N N 0.368 119.205 118.700 0.229 0.000 1.117 9 N HA -0.377 4.363 4.740 0.000 0.000 0.114 9 N C 1.722 177.266 175.510 0.057 0.000 0.673 9 N CA 1.899 55.017 53.050 0.113 0.000 0.828 9 N CB -1.095 37.446 38.487 0.089 0.000 1.151 9 N HN 0.730 nan 8.380 nan 0.000 0.657 10 S N -0.623 115.098 115.700 0.036 0.000 2.374 10 S HA -0.223 4.247 4.470 0.000 0.000 0.227 10 S C 1.633 176.230 174.600 -0.004 0.000 1.037 10 S CA 2.328 60.536 58.200 0.015 0.000 1.024 10 S CB -0.687 62.518 63.200 0.010 0.000 0.861 10 S HN 0.629 nan 8.310 nan 0.000 0.456 11 D N 1.699 122.091 120.400 -0.012 0.000 2.190 11 D HA -0.045 4.595 4.640 0.000 0.000 0.200 11 D C 1.887 178.126 176.300 -0.102 0.000 0.992 11 D CA 1.491 55.456 54.000 -0.058 0.000 0.854 11 D CB -0.558 40.203 40.800 -0.064 0.000 0.936 11 D HN 0.597 nan 8.370 nan 0.000 0.462 12 A N -0.552 122.226 122.820 -0.072 0.000 2.030 12 A HA 0.073 4.393 4.320 0.000 0.000 0.215 12 A C 2.225 179.810 177.584 0.002 0.000 1.164 12 A CA 0.380 52.378 52.037 -0.064 0.000 0.697 12 A CB -0.056 18.925 19.000 -0.032 0.000 0.827 12 A HN 0.093 nan 8.150 nan 0.000 0.457 13 R N -0.095 120.408 120.500 0.005 0.000 2.062 13 R HA -0.056 4.284 4.340 0.000 0.000 0.226 13 R C 1.280 177.587 176.300 0.012 0.000 1.125 13 R CA 1.272 57.382 56.100 0.017 0.000 0.966 13 R CB -0.297 30.014 30.300 0.017 0.000 0.861 13 R HN 0.359 nan 8.270 nan 0.000 0.433 14 D N 0.392 120.792 120.400 -0.000 0.000 2.190 14 D HA -0.164 4.476 4.640 0.000 0.000 0.200 14 D C 1.862 178.165 176.300 0.005 0.000 0.992 14 D CA 1.220 55.219 54.000 -0.001 0.000 0.854 14 D CB -0.072 40.722 40.800 -0.011 0.000 0.936 14 D HN 0.196 nan 8.370 nan 0.000 0.462 15 R N -0.514 119.989 120.500 0.005 0.000 2.093 15 R HA 0.105 4.445 4.340 0.000 0.000 0.224 15 R C 2.362 178.698 176.300 0.059 0.000 1.101 15 R CA 0.512 56.632 56.100 0.033 0.000 0.979 15 R CB -0.173 30.149 30.300 0.037 0.000 0.877 15 R HN 0.207 nan 8.270 nan 0.000 0.441 16 M N 0.351 119.987 119.600 0.059 0.000 2.099 16 M HA -0.150 4.330 4.480 0.000 0.000 0.262 16 M C 2.088 178.408 176.300 0.034 0.000 1.067 16 M CA 1.248 56.581 55.300 0.054 0.000 1.124 16 M CB -0.158 32.471 32.600 0.049 0.000 1.353 16 M HN 0.076 nan 8.290 nan 0.000 0.410 17 L N 0.403 121.641 121.223 0.025 0.000 2.127 17 L HA -0.216 4.124 4.340 0.000 0.000 0.211 17 L C 2.025 178.905 176.870 0.016 0.000 1.089 17 L CA 1.930 56.780 54.840 0.017 0.000 0.757 17 L CB -0.549 41.517 42.059 0.012 0.000 0.899 17 L HN 0.161 nan 8.230 nan 0.000 0.434 18 K N -1.137 119.275 120.400 0.020 0.000 2.057 18 K HA -0.050 4.270 4.320 0.000 0.000 0.206 18 K C 1.948 178.560 176.600 0.019 0.000 1.050 18 K CA 1.195 57.493 56.287 0.018 0.000 0.935 18 K CB -0.610 31.903 32.500 0.022 0.000 0.715 18 K HN 0.493 nan 8.250 nan 0.000 0.439 19 G N -0.139 108.676 108.800 0.026 0.000 2.448 19 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 19 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 19 G C 1.419 176.328 174.900 0.014 0.000 1.135 19 G CA 0.413 45.526 45.100 0.022 0.000 0.784 19 G HN 0.106 nan 8.290 nan 0.000 0.543 20 V N 1.173 121.095 119.914 0.014 0.000 2.346 20 V HA -0.113 4.007 4.120 0.000 0.000 0.244 20 V C 2.582 178.679 176.094 0.006 0.000 1.037 20 V CA 1.474 63.779 62.300 0.009 0.000 1.029 20 V CB -0.341 31.488 31.823 0.010 0.000 0.663 20 V HN 0.278 nan 8.190 nan 0.000 0.454 21 N N 0.196 118.900 118.700 0.007 0.000 2.205 21 N HA -0.110 4.630 4.740 0.000 0.000 0.186 21 N C 1.740 177.251 175.510 0.002 0.000 1.015 21 N CA 1.513 54.566 53.050 0.004 0.000 0.862 21 N CB -0.241 38.248 38.487 0.004 0.000 0.986 21 N HN 0.431 nan 8.380 nan 0.000 0.429 22 I N 0.347 120.920 120.570 0.004 0.000 2.163 22 I HA -0.239 3.931 4.170 0.000 0.000 0.240 22 I C 2.218 178.335 176.117 0.001 0.000 1.081 22 I CA 0.592 61.893 61.300 0.003 0.000 1.353 22 I CB -0.138 37.865 38.000 0.005 0.000 1.054 22 I HN 0.066 nan 8.210 nan 0.000 0.407 23 L N 1.113 122.337 121.223 0.001 0.000 2.046 23 L HA -0.151 4.189 4.340 0.000 0.000 0.208 23 L C 2.402 179.271 176.870 -0.002 0.000 1.077 23 L CA 2.248 57.088 54.840 -0.000 0.000 0.747 23 L CB -0.737 41.322 42.059 0.001 0.000 0.896 23 L HN 0.175 nan 8.230 nan 0.000 0.432 24 A N -1.222 121.597 122.820 -0.001 0.000 1.970 24 A HA -0.111 4.209 4.320 0.000 0.000 0.216 24 A C 1.910 179.491 177.584 -0.005 0.000 1.170 24 A CA 1.401 53.437 52.037 -0.003 0.000 0.645 24 A CB -0.605 18.393 19.000 -0.003 0.000 0.816 24 A HN 0.513 nan 8.150 nan 0.000 0.447 25 D N -0.029 120.369 120.400 -0.004 0.000 2.277 25 D HA 0.086 4.726 4.640 0.000 0.000 0.208 25 D C 2.030 178.326 176.300 -0.007 0.000 0.962 25 D CA 1.184 55.181 54.000 -0.006 0.000 0.865 25 D CB -0.098 40.699 40.800 -0.005 0.000 0.939 25 D HN 0.426 nan 8.370 nan 0.000 0.510 26 A N 0.171 122.987 122.820 -0.006 0.000 1.935 26 A HA -0.007 4.313 4.320 0.000 0.000 0.214 26 A C 2.370 179.949 177.584 -0.008 0.000 1.178 26 A CA 0.525 52.557 52.037 -0.007 0.000 0.640 26 A CB -0.303 18.693 19.000 -0.007 0.000 0.825 26 A HN 0.111 nan 8.150 nan 0.000 0.447 27 V N 1.244 121.153 119.914 -0.008 0.000 2.407 27 V HA -0.160 3.960 4.120 0.000 0.000 0.245 27 V C 2.540 178.628 176.094 -0.010 0.000 1.041 27 V CA 1.978 64.273 62.300 -0.008 0.000 1.040 27 V CB -0.427 31.392 31.823 -0.007 0.000 0.671 27 V HN 0.756 nan 8.190 nan 0.000 0.455 28 K N 1.430 121.824 120.400 -0.010 0.000 2.442 28 K HA -0.100 4.221 4.320 0.000 0.000 0.198 28 K C 1.744 178.336 176.600 -0.013 0.000 1.042 28 K CA 1.804 58.084 56.287 -0.011 0.000 0.958 28 K CB -0.351 32.142 32.500 -0.012 0.000 0.766 28 K HN 0.515 nan 8.250 nan 0.000 0.474 29 V N -0.256 119.650 119.914 -0.012 0.000 2.970 29 V HA -0.051 4.069 4.120 0.000 0.000 0.260 29 V C 1.543 177.629 176.094 -0.013 0.000 1.100 29 V CA 1.398 63.691 62.300 -0.012 0.000 1.122 29 V CB -1.093 30.723 31.823 -0.011 0.000 0.721 29 V HN 0.444 nan 8.190 nan 0.000 0.483 30 T N -0.672 113.874 114.554 -0.013 0.000 3.218 30 T HA 0.606 4.956 4.350 0.000 0.000 0.236 30 T C -0.578 174.113 174.700 -0.014 0.000 1.005 30 T CA -0.311 61.782 62.100 -0.013 0.000 1.055 30 T CB -0.061 68.799 68.868 -0.012 0.000 1.136 30 T HN 0.270 nan 8.240 nan 0.000 0.577 31 L N 1.594 122.807 121.223 -0.015 0.000 2.381 31 L HA 0.811 5.151 4.340 0.000 0.000 0.274 31 L C 0.387 177.245 176.870 -0.019 0.000 0.988 31 L CA 0.910 55.740 54.840 -0.017 0.000 0.824 31 L CB 1.234 43.282 42.059 -0.017 0.000 1.263 31 L HN 0.782 nan 8.230 nan 0.000 0.410 32 G N 4.662 113.448 108.800 -0.022 0.000 2.685 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.387 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.387 32 G C -2.237 172.646 174.900 -0.029 0.000 1.324 32 G CA -0.256 44.828 45.100 -0.027 0.000 0.878 32 G HN 0.545 nan 8.290 nan 0.000 0.527 33 P HA 0.114 nan 4.420 nan 0.000 0.229 33 P C 0.678 177.960 177.300 -0.030 0.000 1.160 33 P CA 1.033 64.109 63.100 -0.040 0.000 0.777 33 P CB 0.169 31.832 31.700 -0.061 0.000 0.814 34 K N 0.643 121.029 120.400 -0.023 0.000 2.832 34 K HA 0.330 4.650 4.320 0.000 0.000 0.211 34 K C 0.875 177.467 176.600 -0.014 0.000 1.112 34 K CA -0.382 55.896 56.287 -0.016 0.000 1.108 34 K CB 0.250 32.744 32.500 -0.009 0.000 0.899 34 K HN 0.024 nan 8.250 nan 0.000 0.464 35 G N 0.994 109.785 108.800 -0.016 0.000 2.554 35 G HA2 0.203 4.163 3.960 0.000 0.000 0.238 35 G HA3 0.203 4.163 3.960 0.000 0.000 0.238 35 G C -0.157 174.735 174.900 -0.013 0.000 1.259 35 G CA -0.273 44.819 45.100 -0.014 0.000 0.843 35 G HN 0.131 nan 8.290 nan 0.000 0.582 36 R N 0.087 120.579 120.500 -0.012 0.000 2.643 36 R HA 0.310 4.650 4.340 0.000 0.000 0.272 36 R C 0.622 176.914 176.300 -0.012 0.000 0.995 36 R CA -0.729 55.364 56.100 -0.011 0.000 1.032 36 R CB 0.733 31.027 30.300 -0.011 0.000 1.126 36 R HN 0.617 nan 8.270 nan 0.000 0.505 37 N N -0.245 118.448 118.700 -0.012 0.000 2.445 37 N HA 0.286 5.026 4.740 0.000 0.000 0.264 37 N C -0.909 174.593 175.510 -0.013 0.000 1.227 37 N CA -0.267 52.775 53.050 -0.013 0.000 0.963 37 N CB 1.229 39.708 38.487 -0.013 0.000 1.188 37 N HN 0.039 nan 8.380 nan 0.000 0.491 38 V N 1.635 121.540 119.914 -0.015 0.000 2.447 38 V HA 0.157 4.277 4.120 0.000 0.000 0.292 38 V C -0.101 175.982 176.094 -0.020 0.000 1.021 38 V CA -0.787 61.504 62.300 -0.016 0.000 0.850 38 V CB 1.770 33.584 31.823 -0.015 0.000 1.005 38 V HN 0.329 nan 8.190 nan 0.000 0.426 39 V N 6.717 126.619 119.914 -0.021 0.000 2.530 39 V HA 0.416 4.536 4.120 0.000 0.000 0.282 39 V C 0.021 176.097 176.094 -0.030 0.000 1.048 39 V CA -0.059 62.225 62.300 -0.026 0.000 0.997 39 V CB 1.277 33.086 31.823 -0.024 0.000 0.987 39 V HN 0.658 nan 8.190 nan 0.000 0.477 40 I N 3.454 124.000 120.570 -0.040 0.000 2.382 40 I HA 0.290 4.460 4.170 0.000 0.000 0.286 40 I C -0.162 175.915 176.117 -0.067 0.000 1.002 40 I CA -0.607 60.664 61.300 -0.047 0.000 1.135 40 I CB 1.684 39.656 38.000 -0.047 0.000 1.288 40 I HN 0.530 nan 8.210 nan 0.000 0.448 41 D N 6.996 127.358 120.400 -0.063 0.000 2.472 41 D HA -0.007 4.633 4.640 0.000 0.000 0.248 41 D C -0.280 175.945 176.300 -0.126 0.000 1.174 41 D CA 0.621 54.573 54.000 -0.079 0.000 0.883 41 D CB 0.760 41.527 40.800 -0.055 0.000 1.149 41 D HN 0.231 nan 8.370 nan 0.000 0.488 42 K N 2.693 122.980 120.400 -0.189 0.000 2.213 42 K HA 0.161 4.481 4.320 0.000 0.000 0.270 42 K C 0.710 177.082 176.600 -0.381 0.000 1.002 42 K CA -0.421 55.648 56.287 -0.363 0.000 0.868 42 K CB 1.343 33.571 32.500 -0.453 0.000 1.093 42 K HN 0.347 nan 8.250 nan 0.000 0.454 43 S N 2.706 118.175 115.700 -0.385 0.000 2.528 43 S HA -0.098 4.372 4.470 0.000 0.000 0.244 43 S C -0.075 174.586 174.600 0.101 0.000 0.982 43 S CA 0.857 59.017 58.200 -0.068 0.000 0.953 43 S CB -0.434 62.874 63.200 0.181 0.000 0.754 43 S HN 0.502 nan 8.310 nan 0.000 0.529 44 F N -2.029 117.921 119.950 0.000 0.000 2.689 44 F HA 0.674 5.201 4.527 0.000 0.000 0.332 44 F C 0.285 176.085 175.800 -0.001 0.000 1.209 44 F CA -0.593 57.407 58.000 -0.000 0.000 1.028 44 F CB 0.495 39.495 39.000 -0.000 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.333 110.181 108.800 0.080 0.000 2.475 45 G HA2 0.348 4.308 3.960 0.000 0.000 0.223 45 G HA3 0.348 4.308 3.960 0.000 0.000 0.223 45 G C -0.649 174.236 174.900 -0.024 0.000 1.201 45 G CA -0.137 44.984 45.100 0.036 0.000 0.962 45 G HN 1.669 nan 8.290 nan 0.000 0.586 46 A N 1.730 124.531 122.820 -0.032 0.000 2.279 46 A HA 0.849 5.169 4.320 0.000 0.000 0.303 46 A C -1.480 176.059 177.584 -0.076 0.000 1.108 46 A CA -0.340 51.672 52.037 -0.042 0.000 0.830 46 A CB 0.466 19.452 19.000 -0.024 0.000 1.106 46 A HN 0.864 nan 8.150 nan 0.000 0.493 47 P HA 0.177 nan 4.420 nan 0.000 0.272 47 P C -0.722 176.536 177.300 -0.070 0.000 1.230 47 P CA -0.330 62.722 63.100 -0.079 0.000 0.788 47 P CB 0.568 32.234 31.700 -0.057 0.000 0.949 48 R N 2.224 122.677 120.500 -0.077 0.000 2.234 48 R HA 0.387 4.727 4.340 0.000 0.000 0.324 48 R C -0.182 176.093 176.300 -0.042 0.000 1.054 48 R CA -0.468 55.596 56.100 -0.060 0.000 0.912 48 R CB -0.070 30.189 30.300 -0.068 0.000 1.030 48 R HN 0.473 nan 8.270 nan 0.000 0.455 49 I N 3.920 124.471 120.570 -0.032 0.000 2.304 49 I HA 0.184 4.354 4.170 0.000 0.000 0.291 49 I C 0.284 176.389 176.117 -0.020 0.000 1.018 49 I CA -0.152 61.133 61.300 -0.024 0.000 1.260 49 I CB 1.692 39.680 38.000 -0.020 0.000 1.390 49 I HN 0.592 nan 8.210 nan 0.000 0.475 50 T N 5.225 119.768 114.554 -0.019 0.000 2.883 50 T HA 0.399 4.749 4.350 0.000 0.000 0.296 50 T C 0.256 174.948 174.700 -0.014 0.000 1.117 50 T CA -0.474 61.617 62.100 -0.016 0.000 1.006 50 T CB 2.080 70.938 68.868 -0.016 0.000 1.191 50 T HN 0.657 nan 8.240 nan 0.000 0.508 51 K N 0.661 121.054 120.400 -0.012 0.000 2.481 51 K HA 0.139 4.459 4.320 0.000 0.000 0.210 51 K C -0.485 176.108 176.600 -0.011 0.000 1.161 51 K CA -0.214 56.066 56.287 -0.012 0.000 1.023 51 K CB 0.573 33.066 32.500 -0.012 0.000 0.971 51 K HN 0.526 nan 8.250 nan 0.000 0.577 52 D N 1.005 121.399 120.400 -0.009 0.000 2.348 52 D HA 0.033 4.673 4.640 0.000 0.000 0.259 52 D C 1.096 177.391 176.300 -0.008 0.000 1.296 52 D CA 0.102 54.097 54.000 -0.008 0.000 0.931 52 D CB 0.935 41.731 40.800 -0.006 0.000 1.067 52 D HN 0.255 nan 8.370 nan 0.000 0.503 53 G N 2.589 111.384 108.800 -0.008 0.000 2.564 53 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 53 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 53 G C 1.361 176.258 174.900 -0.006 0.000 1.124 53 G CA 0.442 45.537 45.100 -0.008 0.000 0.764 53 G HN 0.486 nan 8.290 nan 0.000 0.550 54 V N 0.818 120.729 119.914 -0.004 0.000 2.725 54 V HA -0.081 4.039 4.120 0.000 0.000 0.247 54 V C 2.810 178.903 176.094 -0.002 0.000 1.058 54 V CA 1.793 64.092 62.300 -0.002 0.000 1.080 54 V CB 0.169 31.992 31.823 -0.000 0.000 0.713 54 V HN 0.417 nan 8.190 nan 0.000 0.465 55 S N -0.006 115.692 115.700 -0.004 0.000 2.436 55 S HA -0.073 4.397 4.470 0.000 0.000 0.228 55 S C 1.922 176.517 174.600 -0.007 0.000 1.014 55 S CA 0.909 59.106 58.200 -0.005 0.000 0.950 55 S CB 0.014 63.210 63.200 -0.007 0.000 0.784 55 S HN 0.355 nan 8.310 nan 0.000 0.504 56 V N 2.395 122.304 119.914 -0.008 0.000 2.283 56 V HA -0.091 4.029 4.120 0.000 0.000 0.243 56 V C 2.903 178.993 176.094 -0.007 0.000 1.039 56 V CA 1.561 63.856 62.300 -0.009 0.000 1.016 56 V CB -1.351 30.466 31.823 -0.010 0.000 0.650 56 V HN 0.554 nan 8.190 nan 0.000 0.449 57 A N 0.055 122.872 122.820 -0.005 0.000 1.948 57 A HA -0.297 4.023 4.320 0.000 0.000 0.220 57 A C 2.247 179.830 177.584 -0.002 0.000 1.177 57 A CA 2.264 54.299 52.037 -0.003 0.000 0.636 57 A CB -0.484 18.515 19.000 -0.003 0.000 0.815 57 A HN 0.597 nan 8.150 nan 0.000 0.449 58 K N -0.613 119.786 120.400 -0.002 0.000 2.097 58 K HA -0.089 4.231 4.320 0.000 0.000 0.205 58 K C 1.609 178.208 176.600 -0.001 0.000 1.050 58 K CA 1.152 57.439 56.287 -0.000 0.000 0.938 58 K CB -0.111 32.390 32.500 0.002 0.000 0.718 58 K HN 0.385 nan 8.250 nan 0.000 0.442 59 E N 0.697 120.895 120.200 -0.004 0.000 2.347 59 E HA -0.059 4.291 4.350 0.000 0.000 0.196 59 E C 0.531 177.128 176.600 -0.005 0.000 1.008 59 E CA 0.490 56.886 56.400 -0.006 0.000 0.852 59 E CB 0.036 29.729 29.700 -0.013 0.000 0.783 59 E HN 0.198 nan 8.360 nan 0.000 0.505 60 I N 1.903 122.471 120.570 -0.004 0.000 2.436 60 I HA 0.098 4.268 4.170 0.000 0.000 0.289 60 I C 0.358 176.474 176.117 -0.002 0.000 1.083 60 I CA 0.217 61.515 61.300 -0.003 0.000 1.372 60 I CB 0.082 38.081 38.000 -0.003 0.000 1.408 60 I HN -0.055 nan 8.210 nan 0.000 0.516 61 E N 7.483 127.682 120.200 -0.002 0.000 2.542 61 E HA 0.323 4.673 4.350 0.000 0.000 0.298 61 E C -1.227 175.373 176.600 -0.000 0.000 0.980 61 E CA -0.456 55.943 56.400 -0.002 0.000 0.792 61 E CB 1.090 30.790 29.700 -0.001 0.000 1.463 61 E HN 0.464 nan 8.360 nan 0.000 0.389 62 L N 2.209 123.433 121.223 0.001 0.000 2.452 62 L HA 0.155 4.495 4.340 0.000 0.000 0.267 62 L C 1.897 178.770 176.870 0.005 0.000 1.188 62 L CA 0.012 54.855 54.840 0.005 0.000 0.821 62 L CB 0.967 43.032 42.059 0.011 0.000 1.102 62 L HN 0.587 nan 8.230 nan 0.000 0.470 63 S N -0.281 115.424 115.700 0.009 0.000 2.377 63 S HA -0.129 4.341 4.470 0.000 0.000 0.223 63 S C 0.757 175.366 174.600 0.015 0.000 1.030 63 S CA 0.266 58.472 58.200 0.010 0.000 0.970 63 S CB -0.146 63.061 63.200 0.012 0.000 0.830 63 S HN 0.784 nan 8.310 nan 0.000 0.473 64 D N 2.112 122.531 120.400 0.032 0.000 2.363 64 D HA 0.059 4.699 4.640 0.000 0.000 0.263 64 D C 0.752 177.080 176.300 0.045 0.000 1.258 64 D CA 0.000 54.038 54.000 0.062 0.000 0.907 64 D CB 0.715 41.569 40.800 0.089 0.000 1.107 64 D HN 0.004 nan 8.370 nan 0.000 0.495 65 K N 3.555 123.952 120.400 -0.005 0.000 2.097 65 K HA -0.236 4.084 4.320 0.000 0.000 0.214 65 K C 1.843 178.295 176.600 -0.245 0.000 1.052 65 K CA 1.509 57.698 56.287 -0.163 0.000 0.932 65 K CB -0.595 31.726 32.500 -0.298 0.000 0.716 65 K HN 0.525 nan 8.250 nan 0.000 0.455 66 F N 1.054 120.993 119.950 -0.019 0.000 2.098 66 F HA -0.074 4.453 4.527 0.000 0.000 0.294 66 F C 2.540 178.330 175.800 -0.016 0.000 1.107 66 F CA 1.101 59.087 58.000 -0.022 0.000 1.234 66 F CB -0.502 38.482 39.000 -0.026 0.000 1.002 66 F HN 0.124 nan 8.300 nan 0.000 0.472 67 E N 0.159 120.462 120.200 0.171 0.000 2.130 67 E HA -0.269 4.081 4.350 0.000 0.000 0.196 67 E C 2.044 178.670 176.600 0.043 0.000 0.998 67 E CA 1.187 57.641 56.400 0.089 0.000 0.806 67 E CB -0.356 29.385 29.700 0.068 0.000 0.738 67 E HN 0.381 nan 8.360 nan 0.000 0.459 68 N N 0.090 118.802 118.700 0.019 0.000 2.244 68 N HA -0.153 4.587 4.740 0.000 0.000 0.183 68 N C 1.862 177.361 175.510 -0.018 0.000 1.016 68 N CA 0.761 53.807 53.050 -0.007 0.000 0.866 68 N CB 0.030 38.502 38.487 -0.025 0.000 0.980 68 N HN 0.171 nan 8.380 nan 0.000 0.430 69 M N 0.137 119.718 119.600 -0.032 0.000 2.117 69 M HA -0.064 4.416 4.480 0.000 0.000 0.262 69 M C 2.184 178.481 176.300 -0.006 0.000 1.065 69 M CA 1.556 56.834 55.300 -0.037 0.000 1.114 69 M CB -0.318 32.244 32.600 -0.064 0.000 1.361 69 M HN 0.183 nan 8.290 nan 0.000 0.408 70 G N -0.441 108.369 108.800 0.016 0.000 2.446 70 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 70 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 70 G C 1.531 176.437 174.900 0.010 0.000 1.168 70 G CA 1.030 46.142 45.100 0.020 0.000 0.771 70 G HN 0.560 nan 8.290 nan 0.000 0.551 71 A N -0.301 122.524 122.820 0.008 0.000 1.873 71 A HA -0.029 4.291 4.320 0.000 0.000 0.215 71 A C 2.392 179.976 177.584 -0.001 0.000 1.186 71 A CA 2.089 54.128 52.037 0.004 0.000 0.616 71 A CB -0.487 18.515 19.000 0.004 0.000 0.823 71 A HN 0.283 nan 8.150 nan 0.000 0.442 72 Q N -0.642 119.155 119.800 -0.006 0.000 2.152 72 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 72 Q C 2.072 178.068 176.000 -0.006 0.000 0.985 72 Q CA 1.802 57.600 55.803 -0.009 0.000 0.863 72 Q CB -0.509 28.219 28.738 -0.017 0.000 0.904 72 Q HN 0.765 nan 8.270 nan 0.000 0.422 73 M N -1.299 118.298 119.600 -0.005 0.000 2.101 73 M HA -0.182 4.299 4.480 0.000 0.000 0.259 73 M C 2.104 178.403 176.300 -0.001 0.000 1.083 73 M CA 1.315 56.613 55.300 -0.003 0.000 1.114 73 M CB -0.474 32.125 32.600 -0.001 0.000 1.281 73 M HN 0.005 nan 8.290 nan 0.000 0.422 74 V N 0.809 120.724 119.914 0.001 0.000 2.250 74 V HA -0.364 3.756 4.120 0.000 0.000 0.253 74 V C 2.357 178.451 176.094 0.000 0.000 1.065 74 V CA 2.565 64.866 62.300 0.002 0.000 1.039 74 V CB -1.019 30.806 31.823 0.003 0.000 0.647 74 V HN 0.550 nan 8.190 nan 0.000 0.446 75 R N 0.986 121.486 120.500 -0.000 0.000 2.159 75 R HA -0.230 4.110 4.340 0.000 0.000 0.237 75 R C 2.013 178.312 176.300 -0.001 0.000 1.131 75 R CA 2.361 58.461 56.100 -0.001 0.000 0.982 75 R CB -0.524 29.775 30.300 -0.001 0.000 0.868 75 R HN 0.684 nan 8.270 nan 0.000 0.453 76 E N -0.112 120.088 120.200 -0.001 0.000 2.028 76 E HA -0.091 4.259 4.350 0.000 0.000 0.190 76 E C 1.808 178.408 176.600 -0.000 0.000 0.984 76 E CA 1.344 57.744 56.400 -0.001 0.000 0.800 76 E CB -0.205 29.494 29.700 -0.002 0.000 0.758 76 E HN 0.147 nan 8.360 nan 0.000 0.448 77 V N 1.202 121.116 119.914 -0.000 0.000 2.233 77 V HA -0.283 3.837 4.120 0.000 0.000 0.247 77 V C 2.428 178.523 176.094 0.000 0.000 1.050 77 V CA 2.086 64.386 62.300 0.000 0.000 1.010 77 V CB -0.871 30.952 31.823 0.001 0.000 0.637 77 V HN 0.546 nan 8.190 nan 0.000 0.444 78 A N -0.166 122.654 122.820 0.000 0.000 2.139 78 A HA -0.239 4.081 4.320 0.000 0.000 0.221 78 A C 2.464 180.048 177.584 0.000 0.000 1.159 78 A CA 2.253 54.290 52.037 0.000 0.000 0.662 78 A CB -0.656 18.343 19.000 -0.000 0.000 0.796 78 A HN 0.724 nan 8.150 nan 0.000 0.463 79 S N -0.765 114.935 115.700 0.001 0.000 2.470 79 S HA -0.050 4.420 4.470 0.000 0.000 0.225 79 S C 1.857 176.458 174.600 0.002 0.000 1.006 79 S CA 0.795 58.996 58.200 0.001 0.000 0.934 79 S CB -0.249 62.952 63.200 0.002 0.000 0.778 79 S HN 0.587 nan 8.310 nan 0.000 0.517 80 R N 0.682 121.182 120.500 0.001 0.000 2.193 80 R HA 0.118 4.458 4.340 0.000 0.000 0.213 80 R C 1.883 178.183 176.300 0.001 0.000 1.055 80 R CA 1.425 57.525 56.100 0.000 0.000 0.995 80 R CB -0.624 29.676 30.300 -0.001 0.000 0.893 80 R HN 0.429 nan 8.270 nan 0.000 0.459 81 T N 0.240 114.795 114.554 0.001 0.000 3.098 81 T HA -0.059 4.291 4.350 0.000 0.000 0.266 81 T C 0.957 175.658 174.700 0.002 0.000 1.145 81 T CA 0.919 63.020 62.100 0.001 0.000 1.092 81 T CB -0.195 68.673 68.868 0.001 0.000 0.908 81 T HN 0.161 nan 8.240 nan 0.000 0.526 82 N N 1.156 119.857 118.700 0.002 0.000 2.313 82 N HA 0.055 4.795 4.740 0.000 0.000 0.207 82 N C 1.118 176.630 175.510 0.003 0.000 1.141 82 N CA -0.022 53.029 53.050 0.003 0.000 0.830 82 N CB 0.056 38.545 38.487 0.004 0.000 1.008 82 N HN 0.353 nan 8.380 nan 0.000 0.481 83 D N 0.223 120.625 120.400 0.002 0.000 2.219 83 D HA -0.136 4.504 4.640 0.000 0.000 0.205 83 D C 0.947 177.248 176.300 0.002 0.000 0.970 83 D CA 1.140 55.140 54.000 0.001 0.000 0.851 83 D CB 0.222 41.022 40.800 -0.000 0.000 0.943 83 D HN 0.331 nan 8.370 nan 0.000 0.488 84 E N 0.076 120.278 120.200 0.003 0.000 2.501 84 E HA 0.268 4.618 4.350 0.000 0.000 0.200 84 E C 0.216 176.819 176.600 0.004 0.000 1.016 84 E CA 0.166 56.569 56.400 0.004 0.000 0.921 84 E CB -0.224 29.479 29.700 0.005 0.000 1.034 84 E HN 0.257 nan 8.360 nan 0.000 0.468 85 A N 0.365 123.188 122.820 0.004 0.000 1.658 85 A HA 0.078 4.398 4.320 0.000 0.000 0.220 85 A C 0.500 178.086 177.584 0.004 0.000 1.266 85 A CA 0.951 52.991 52.037 0.005 0.000 0.697 85 A CB -1.479 17.524 19.000 0.006 0.000 1.180 85 A HN 0.724 nan 8.150 nan 0.000 0.226 86 G N 0.573 109.374 108.800 0.002 0.000 2.548 86 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 86 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 86 G C -0.332 174.567 174.900 -0.002 0.000 1.349 86 G CA 0.138 45.239 45.100 0.000 0.000 0.792 86 G HN 0.342 nan 8.290 nan 0.000 0.481 87 D N -0.086 120.311 120.400 -0.005 0.000 2.379 87 D HA 0.139 4.779 4.640 0.000 0.000 0.243 87 D C 2.121 178.417 176.300 -0.007 0.000 1.088 87 D CA 1.260 55.255 54.000 -0.008 0.000 0.925 87 D CB 0.049 40.842 40.800 -0.012 0.000 0.888 87 D HN 0.477 nan 8.370 nan 0.000 0.529 88 G N -0.483 108.314 108.800 -0.004 0.000 2.421 88 G HA2 -0.276 3.685 3.960 0.000 0.000 0.216 88 G HA3 -0.276 3.685 3.960 0.000 0.000 0.216 88 G C 1.747 176.645 174.900 -0.003 0.000 1.171 88 G CA 0.948 46.046 45.100 -0.003 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.099 115.651 114.554 -0.003 0.000 2.607 89 T HA -0.176 4.174 4.350 0.000 0.000 0.267 89 T C 2.648 177.346 174.700 -0.004 0.000 1.049 89 T CA 2.100 64.199 62.100 -0.002 0.000 1.162 89 T CB -0.674 68.193 68.868 -0.001 0.000 0.863 89 T HN 0.327 nan 8.240 nan 0.000 0.424 90 T N 1.452 116.003 114.554 -0.005 0.000 2.833 90 T HA -0.097 4.253 4.350 0.000 0.000 0.269 90 T C 2.191 176.886 174.700 -0.008 0.000 1.054 90 T CA 1.609 63.705 62.100 -0.007 0.000 1.135 90 T CB -0.544 68.319 68.868 -0.009 0.000 0.869 90 T HN 0.428 nan 8.240 nan 0.000 0.466 91 T N 1.731 116.280 114.554 -0.008 0.000 2.896 91 T HA 0.141 4.491 4.350 0.000 0.000 0.263 91 T C 2.474 177.170 174.700 -0.006 0.000 1.050 91 T CA 0.852 62.947 62.100 -0.009 0.000 1.140 91 T CB -0.455 68.407 68.868 -0.010 0.000 0.877 91 T HN 0.410 nan 8.240 nan 0.000 0.457 92 A N 1.614 124.431 122.820 -0.004 0.000 1.908 92 A HA -0.155 4.165 4.320 0.000 0.000 0.218 92 A C 2.525 180.108 177.584 -0.002 0.000 1.181 92 A CA 2.169 54.205 52.037 -0.002 0.000 0.627 92 A CB -1.318 17.681 19.000 -0.001 0.000 0.818 92 A HN 0.462 nan 8.150 nan 0.000 0.445 93 T N -0.332 114.220 114.554 -0.003 0.000 2.643 93 T HA -0.117 4.233 4.350 0.000 0.000 0.264 93 T C 1.882 176.580 174.700 -0.004 0.000 1.045 93 T CA 1.645 63.743 62.100 -0.003 0.000 1.155 93 T CB -0.561 68.305 68.868 -0.003 0.000 0.863 93 T HN 0.145 nan 8.240 nan 0.000 0.420 94 V N 1.484 121.395 119.914 -0.006 0.000 2.469 94 V HA -0.134 3.986 4.120 0.000 0.000 0.251 94 V C 2.420 178.510 176.094 -0.006 0.000 1.064 94 V CA 1.408 63.704 62.300 -0.007 0.000 1.066 94 V CB -0.706 31.111 31.823 -0.010 0.000 0.667 94 V HN 0.398 nan 8.190 nan 0.000 0.461 95 L N -0.366 120.854 121.223 -0.005 0.000 2.023 95 L HA -0.071 4.269 4.340 0.000 0.000 0.205 95 L C 2.767 179.636 176.870 -0.001 0.000 1.073 95 L CA 1.419 56.257 54.840 -0.003 0.000 0.745 95 L CB -0.775 41.282 42.059 -0.003 0.000 0.900 95 L HN 0.335 nan 8.230 nan 0.000 0.435 96 A N -0.531 122.288 122.820 -0.000 0.000 1.892 96 A HA -0.340 3.980 4.320 0.000 0.000 0.218 96 A C 2.228 179.812 177.584 0.002 0.000 1.188 96 A CA 2.189 54.227 52.037 0.001 0.000 0.631 96 A CB -0.801 18.200 19.000 0.002 0.000 0.822 96 A HN 0.525 nan 8.150 nan 0.000 0.447 97 Q N -0.701 119.099 119.800 0.000 0.000 2.112 97 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 97 Q C 2.231 178.231 176.000 0.000 0.000 0.987 97 Q CA 1.829 57.632 55.803 0.001 0.000 0.858 97 Q CB -0.324 28.413 28.738 -0.001 0.000 0.905 97 Q HN 0.646 nan 8.270 nan 0.000 0.420 98 A N 0.593 123.412 122.820 -0.001 0.000 1.873 98 A HA -0.141 4.179 4.320 0.000 0.000 0.215 98 A C 1.990 179.574 177.584 0.000 0.000 1.186 98 A CA 1.234 53.270 52.037 -0.002 0.000 0.616 98 A CB -0.602 18.396 19.000 -0.003 0.000 0.823 98 A HN 0.426 nan 8.150 nan 0.000 0.442 99 I N -0.433 120.138 120.570 0.001 0.000 2.142 99 I HA -0.223 3.947 4.170 0.000 0.000 0.240 99 I C 2.394 178.514 176.117 0.004 0.000 1.078 99 I CA 1.264 62.566 61.300 0.003 0.000 1.343 99 I CB -0.444 37.558 38.000 0.004 0.000 1.046 99 I HN 0.149 nan 8.210 nan 0.000 0.405 100 V N 0.873 120.790 119.914 0.005 0.000 2.287 100 V HA -0.338 3.782 4.120 0.000 0.000 0.248 100 V C 2.654 178.751 176.094 0.006 0.000 1.053 100 V CA 2.148 64.452 62.300 0.006 0.000 1.027 100 V CB -0.854 30.973 31.823 0.007 0.000 0.646 100 V HN 0.429 nan 8.190 nan 0.000 0.447 101 R N -0.166 120.336 120.500 0.004 0.000 2.113 101 R HA -0.227 4.113 4.340 0.000 0.000 0.244 101 R C 2.304 178.606 176.300 0.003 0.000 1.142 101 R CA 2.066 58.168 56.100 0.003 0.000 0.953 101 R CB -0.186 30.115 30.300 0.001 0.000 0.860 101 R HN 0.511 nan 8.270 nan 0.000 0.438 102 E N -0.746 119.456 120.200 0.003 0.000 2.072 102 E HA -0.055 4.295 4.350 0.000 0.000 0.190 102 E C 1.894 178.497 176.600 0.004 0.000 0.982 102 E CA 1.124 57.526 56.400 0.003 0.000 0.803 102 E CB -0.502 29.200 29.700 0.002 0.000 0.755 102 E HN 0.566 nan 8.360 nan 0.000 0.453 103 G N 1.931 110.735 108.800 0.005 0.000 2.511 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 103 G C 1.741 176.646 174.900 0.008 0.000 1.218 103 G CA 0.977 46.081 45.100 0.007 0.000 0.788 103 G HN 0.193 nan 8.290 nan 0.000 0.560 104 L N 0.076 121.304 121.223 0.008 0.000 2.043 104 L HA -0.125 4.215 4.340 0.000 0.000 0.212 104 L C 2.918 179.792 176.870 0.007 0.000 1.075 104 L CA 1.418 56.264 54.840 0.009 0.000 0.752 104 L CB -0.472 41.593 42.059 0.009 0.000 0.891 104 L HN 0.171 nan 8.230 nan 0.000 0.432 105 K N 0.219 120.622 120.400 0.005 0.000 2.020 105 K HA -0.240 4.080 4.320 0.000 0.000 0.212 105 K C 2.221 178.823 176.600 0.004 0.000 1.050 105 K CA 1.759 58.048 56.287 0.004 0.000 0.929 105 K CB -0.230 32.272 32.500 0.003 0.000 0.714 105 K HN 0.338 nan 8.250 nan 0.000 0.443 106 A N 0.829 123.652 122.820 0.005 0.000 1.845 106 A HA -0.142 4.178 4.320 0.000 0.000 0.215 106 A C 2.334 179.921 177.584 0.006 0.000 1.195 106 A CA 1.690 53.730 52.037 0.005 0.000 0.616 106 A CB -0.886 18.117 19.000 0.005 0.000 0.832 106 A HN 0.122 nan 8.150 nan 0.000 0.443 107 V N 0.068 119.987 119.914 0.007 0.000 2.277 107 V HA -0.382 3.738 4.120 0.000 0.000 0.253 107 V C 3.074 179.172 176.094 0.008 0.000 1.067 107 V CA 2.393 64.698 62.300 0.009 0.000 1.047 107 V CB -1.325 30.504 31.823 0.011 0.000 0.649 107 V HN 0.667 nan 8.190 nan 0.000 0.447 108 A N -0.267 122.557 122.820 0.007 0.000 1.917 108 A HA -0.180 4.140 4.320 0.000 0.000 0.219 108 A C 2.242 179.828 177.584 0.004 0.000 1.182 108 A CA 2.178 54.219 52.037 0.006 0.000 0.633 108 A CB -0.761 18.242 19.000 0.005 0.000 0.819 108 A HN 0.724 nan 8.150 nan 0.000 0.448 109 A N -2.205 120.618 122.820 0.004 0.000 2.239 109 A HA 0.387 4.707 4.320 0.000 0.000 0.209 109 A C 1.870 179.456 177.584 0.003 0.000 1.171 109 A CA 1.300 53.339 52.037 0.003 0.000 0.768 109 A CB -0.954 18.047 19.000 0.003 0.000 0.790 109 A HN 1.926 nan 8.150 nan 0.000 0.478 110 G N -1.874 106.928 108.800 0.004 0.000 2.254 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 110 G C 0.341 175.244 174.900 0.005 0.000 1.003 110 G CA 0.073 45.176 45.100 0.004 0.000 0.622 110 G HN 0.369 nan 8.290 nan 0.000 0.507 111 M N 1.557 121.160 119.600 0.005 0.000 2.245 111 M HA 0.103 4.584 4.480 0.000 0.000 0.335 111 M C 0.834 177.138 176.300 0.007 0.000 1.155 111 M CA 0.071 55.375 55.300 0.005 0.000 1.055 111 M CB 0.210 32.813 32.600 0.005 0.000 1.670 111 M HN 0.361 nan 8.290 nan 0.000 0.447 112 N N 5.242 123.946 118.700 0.006 0.000 2.452 112 N HA 0.095 4.836 4.740 0.000 0.000 0.266 112 N C -1.954 173.561 175.510 0.009 0.000 1.175 112 N CA -1.617 51.437 53.050 0.008 0.000 0.945 112 N CB 0.976 39.467 38.487 0.007 0.000 1.063 112 N HN 0.331 nan 8.380 nan 0.000 0.472 113 P HA -0.170 nan 4.420 nan 0.000 0.215 113 P C 1.607 178.914 177.300 0.011 0.000 1.157 113 P CA 1.333 64.440 63.100 0.012 0.000 0.868 113 P CB 0.163 31.872 31.700 0.015 0.000 0.788 114 M N -0.139 119.467 119.600 0.011 0.000 2.106 114 M HA -0.152 4.328 4.480 0.000 0.000 0.259 114 M C 1.693 177.999 176.300 0.009 0.000 1.068 114 M CA 1.642 56.948 55.300 0.010 0.000 1.100 114 M CB -1.909 30.697 32.600 0.010 0.000 1.351 114 M HN -0.023 nan 8.290 nan 0.000 0.404 115 D N 0.584 120.989 120.400 0.008 0.000 2.097 115 D HA -0.043 4.597 4.640 0.000 0.000 0.197 115 D C 2.362 178.666 176.300 0.007 0.000 0.984 115 D CA 0.993 54.997 54.000 0.007 0.000 0.826 115 D CB -0.272 40.532 40.800 0.006 0.000 0.973 115 D HN 0.314 nan 8.370 nan 0.000 0.460 116 L N 0.943 122.171 121.223 0.007 0.000 2.013 116 L HA -0.196 4.144 4.340 0.000 0.000 0.212 116 L C 2.527 179.401 176.870 0.007 0.000 1.073 116 L CA 1.190 56.034 54.840 0.007 0.000 0.753 116 L CB -0.442 41.622 42.059 0.008 0.000 0.890 116 L HN -0.004 nan 8.230 nan 0.000 0.432 117 K N 0.494 120.898 120.400 0.008 0.000 2.152 117 K HA -0.246 4.074 4.320 0.000 0.000 0.206 117 K C 2.245 178.850 176.600 0.007 0.000 1.048 117 K CA 1.547 57.839 56.287 0.008 0.000 0.933 117 K CB 0.044 32.549 32.500 0.009 0.000 0.721 117 K HN 0.132 nan 8.250 nan 0.000 0.447 118 R N -0.024 120.480 120.500 0.007 0.000 2.055 118 R HA -0.020 4.320 4.340 0.000 0.000 0.228 118 R C 2.317 178.621 176.300 0.007 0.000 1.143 118 R CA 2.040 58.144 56.100 0.007 0.000 0.945 118 R CB -1.228 29.076 30.300 0.006 0.000 0.841 118 R HN 0.210 nan 8.270 nan 0.000 0.429 119 G N 0.518 109.322 108.800 0.006 0.000 2.479 119 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 119 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 119 G C 1.480 176.384 174.900 0.007 0.000 1.115 119 G CA 1.071 46.175 45.100 0.006 0.000 0.757 119 G HN 0.367 nan 8.290 nan 0.000 0.560 120 I N 0.329 120.903 120.570 0.007 0.000 2.333 120 I HA -0.053 4.117 4.170 0.000 0.000 0.246 120 I C 2.156 178.277 176.117 0.007 0.000 1.106 120 I CA 0.809 62.113 61.300 0.007 0.000 1.411 120 I CB -0.046 37.958 38.000 0.007 0.000 1.082 120 I HN 0.012 nan 8.210 nan 0.000 0.420 121 D N 0.371 120.775 120.400 0.007 0.000 2.117 121 D HA -0.124 4.516 4.640 0.000 0.000 0.198 121 D C 2.315 178.619 176.300 0.007 0.000 0.982 121 D CA 1.033 55.037 54.000 0.007 0.000 0.828 121 D CB -0.181 40.623 40.800 0.006 0.000 0.967 121 D HN 0.083 nan 8.370 nan 0.000 0.464 122 V N 1.599 121.517 119.914 0.007 0.000 2.216 122 V HA -0.267 3.853 4.120 0.000 0.000 0.243 122 V C 2.580 178.679 176.094 0.008 0.000 1.044 122 V CA 2.066 64.371 62.300 0.007 0.000 0.995 122 V CB -0.995 30.833 31.823 0.007 0.000 0.633 122 V HN 0.200 nan 8.190 nan 0.000 0.446 123 A N -0.715 122.110 122.820 0.008 0.000 1.971 123 A HA -0.333 3.987 4.320 0.000 0.000 0.222 123 A C 2.319 179.909 177.584 0.010 0.000 1.182 123 A CA 2.942 54.985 52.037 0.009 0.000 0.649 123 A CB -1.149 17.856 19.000 0.009 0.000 0.818 123 A HN 0.578 nan 8.150 nan 0.000 0.458 124 T N -0.206 114.353 114.554 0.009 0.000 2.737 124 T HA 0.043 4.393 4.350 0.000 0.000 0.265 124 T C 2.269 176.975 174.700 0.010 0.000 1.038 124 T CA 1.600 63.706 62.100 0.009 0.000 1.144 124 T CB -0.474 68.399 68.868 0.008 0.000 0.866 124 T HN 0.661 nan 8.240 nan 0.000 0.434 125 A N 1.961 124.787 122.820 0.009 0.000 1.908 125 A HA -0.143 4.177 4.320 0.000 0.000 0.218 125 A C 2.273 179.864 177.584 0.012 0.000 1.181 125 A CA 1.352 53.395 52.037 0.010 0.000 0.627 125 A CB -0.379 18.627 19.000 0.009 0.000 0.818 125 A HN 0.253 nan 8.150 nan 0.000 0.445 126 K N -0.348 120.059 120.400 0.012 0.000 2.152 126 K HA -0.089 4.231 4.320 0.000 0.000 0.206 126 K C 1.904 178.513 176.600 0.016 0.000 1.048 126 K CA 1.471 57.766 56.287 0.013 0.000 0.933 126 K CB -0.491 32.017 32.500 0.013 0.000 0.721 126 K HN 0.423 nan 8.250 nan 0.000 0.447 127 V N 0.459 120.382 119.914 0.015 0.000 2.500 127 V HA -0.101 4.019 4.120 0.000 0.000 0.243 127 V C 2.297 178.402 176.094 0.017 0.000 1.039 127 V CA 0.734 63.044 62.300 0.017 0.000 1.053 127 V CB -0.127 31.706 31.823 0.015 0.000 0.695 127 V HN -0.083 nan 8.190 nan 0.000 0.463 128 V N 0.712 120.635 119.914 0.015 0.000 2.828 128 V HA -0.257 3.863 4.120 0.000 0.000 0.260 128 V C 2.300 178.404 176.094 0.018 0.000 1.101 128 V CA 2.300 64.609 62.300 0.015 0.000 1.123 128 V CB -0.492 31.339 31.823 0.012 0.000 0.704 128 V HN 0.720 nan 8.190 nan 0.000 0.493 129 E N 0.445 120.656 120.200 0.018 0.000 2.079 129 E HA -0.022 4.328 4.350 0.000 0.000 0.191 129 E C 2.217 178.832 176.600 0.024 0.000 0.961 129 E CA 0.808 57.219 56.400 0.019 0.000 0.823 129 E CB -0.192 29.518 29.700 0.017 0.000 0.789 129 E HN 0.449 nan 8.360 nan 0.000 0.459 130 A N 0.938 123.772 122.820 0.024 0.000 2.194 130 A HA -0.140 4.181 4.320 0.000 0.000 0.220 130 A C 1.977 179.582 177.584 0.035 0.000 1.162 130 A CA 0.959 53.014 52.037 0.029 0.000 0.674 130 A CB -0.554 18.463 19.000 0.028 0.000 0.789 130 A HN 0.376 nan 8.150 nan 0.000 0.470 131 I N -0.826 119.763 120.570 0.033 0.000 2.270 131 I HA -0.151 4.019 4.170 0.000 0.000 0.239 131 I C 2.256 178.399 176.117 0.044 0.000 1.080 131 I CA 0.894 62.217 61.300 0.038 0.000 1.383 131 I CB -0.128 37.890 38.000 0.030 0.000 1.097 131 I HN 0.154 nan 8.210 nan 0.000 0.420 132 K N 0.580 121.002 120.400 0.036 0.000 2.044 132 K HA -0.174 4.146 4.320 0.000 0.000 0.210 132 K C 1.631 178.254 176.600 0.039 0.000 1.049 132 K CA 1.779 58.087 56.287 0.036 0.000 0.927 132 K CB -0.939 31.578 32.500 0.027 0.000 0.713 132 K HN 0.387 nan 8.250 nan 0.000 0.443 133 S N 0.126 115.847 115.700 0.035 0.000 3.305 133 S HA 0.317 4.787 4.470 0.000 0.000 0.248 133 S C 0.649 175.275 174.600 0.044 0.000 1.288 133 S CA 0.270 58.491 58.200 0.034 0.000 1.249 133 S CB -0.203 63.014 63.200 0.028 0.000 1.116 133 S HN 0.316 nan 8.310 nan 0.000 0.465 134 A N -0.608 122.247 122.820 0.057 0.000 2.418 134 A HA 0.637 4.957 4.320 0.000 0.000 0.204 134 A C 0.429 178.082 177.584 0.115 0.000 1.744 134 A CA 0.096 52.181 52.037 0.081 0.000 1.159 134 A CB -0.449 18.603 19.000 0.086 0.000 1.020 134 A HN 1.091 nan 8.150 nan 0.000 0.451 135 A N 1.100 123.977 122.820 0.095 0.000 2.274 135 A HA 0.661 4.981 4.320 0.000 0.000 0.309 135 A C 0.234 177.867 177.584 0.083 0.000 1.226 135 A CA -0.467 51.644 52.037 0.122 0.000 0.853 135 A CB 0.152 19.207 19.000 0.092 0.000 1.146 135 A HN 0.420 nan 8.150 nan 0.000 0.518 136 R N 2.836 123.389 120.500 0.088 0.000 2.442 136 R HA 0.286 4.626 4.340 0.000 0.000 0.291 136 R C -2.489 173.819 176.300 0.015 0.000 1.069 136 R CA -1.230 54.859 56.100 -0.019 0.000 1.022 136 R CB 0.206 30.401 30.300 -0.175 0.000 0.976 136 R HN 0.470 nan 8.270 nan 0.000 0.443 137 P HA 0.113 nan 4.420 nan 0.000 0.274 137 P C -0.763 176.538 177.300 0.003 0.000 1.246 137 P CA -0.402 62.702 63.100 0.006 0.000 0.795 137 P CB 0.745 32.444 31.700 -0.001 0.000 1.006 138 V N 2.240 122.159 119.914 0.009 0.000 2.439 138 V HA 0.243 4.363 4.120 0.000 0.000 0.277 138 V C 0.605 176.701 176.094 0.002 0.000 1.008 138 V CA -0.186 62.118 62.300 0.007 0.000 0.846 138 V CB 0.384 32.218 31.823 0.018 0.000 1.031 138 V HN 0.690 nan 8.190 nan 0.000 0.441 139 N N 1.911 120.609 118.700 -0.003 0.000 2.594 139 N HA 0.089 4.829 4.740 0.000 0.000 0.237 139 N C 0.417 175.922 175.510 -0.008 0.000 1.057 139 N CA -0.595 52.452 53.050 -0.005 0.000 0.883 139 N CB 0.394 38.878 38.487 -0.005 0.000 1.538 139 N HN 0.516 nan 8.380 nan 0.000 0.451 140 D N 1.352 121.746 120.400 -0.010 0.000 2.419 140 D HA 0.058 4.699 4.640 0.000 0.000 0.236 140 D C 0.393 176.686 176.300 -0.012 0.000 1.165 140 D CA 0.355 54.348 54.000 -0.012 0.000 0.882 140 D CB 1.625 42.416 40.800 -0.014 0.000 1.201 140 D HN 0.009 nan 8.370 nan 0.000 0.443 141 S N 0.269 115.960 115.700 -0.014 0.000 2.522 141 S HA -0.083 4.387 4.470 0.000 0.000 0.227 141 S C 1.794 176.384 174.600 -0.016 0.000 0.986 141 S CA 0.772 58.963 58.200 -0.016 0.000 0.929 141 S CB 0.093 63.282 63.200 -0.019 0.000 0.769 141 S HN 0.527 nan 8.310 nan 0.000 0.529 142 S N 1.108 116.800 115.700 -0.013 0.000 2.446 142 S HA 0.074 4.545 4.470 0.000 0.000 0.225 142 S C 1.464 176.059 174.600 -0.008 0.000 1.016 142 S CA 0.218 58.411 58.200 -0.012 0.000 0.943 142 S CB -0.179 63.014 63.200 -0.012 0.000 0.786 142 S HN 0.540 nan 8.310 nan 0.000 0.508 143 E N 1.361 121.556 120.200 -0.008 0.000 2.042 143 E HA 0.080 4.430 4.350 0.000 0.000 0.189 143 E C 1.899 178.500 176.600 0.002 0.000 0.974 143 E CA 0.714 57.112 56.400 -0.003 0.000 0.806 143 E CB -0.368 29.328 29.700 -0.006 0.000 0.769 143 E HN 0.218 nan 8.360 nan 0.000 0.451 144 V N 1.332 121.245 119.914 -0.003 0.000 2.828 144 V HA -0.227 3.893 4.120 0.000 0.000 0.260 144 V C 1.910 178.000 176.094 -0.007 0.000 1.101 144 V CA 1.755 64.053 62.300 -0.003 0.000 1.123 144 V CB -0.492 31.326 31.823 -0.009 0.000 0.704 144 V HN 0.340 nan 8.190 nan 0.000 0.493 145 A N -0.976 121.838 122.820 -0.010 0.000 2.169 145 A HA 0.022 4.342 4.320 0.000 0.000 0.210 145 A C 2.037 179.619 177.584 -0.003 0.000 1.168 145 A CA 0.831 52.859 52.037 -0.015 0.000 0.813 145 A CB -0.012 18.975 19.000 -0.022 0.000 0.861 145 A HN 0.510 nan 8.150 nan 0.000 0.481 146 Q N -0.555 119.249 119.800 0.006 0.000 2.250 146 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 146 Q C 1.397 177.412 176.000 0.026 0.000 0.941 146 Q CA 1.594 57.407 55.803 0.017 0.000 0.872 146 Q CB -0.064 28.686 28.738 0.020 0.000 0.965 146 Q HN 0.235 nan 8.270 nan 0.000 0.480 147 V N 0.034 119.964 119.914 0.026 0.000 2.951 147 V HA 0.045 4.165 4.120 0.000 0.000 0.255 147 V C 1.900 178.006 176.094 0.021 0.000 1.088 147 V CA 1.480 63.799 62.300 0.032 0.000 1.109 147 V CB -0.098 31.745 31.823 0.034 0.000 0.724 147 V HN 0.566 nan 8.190 nan 0.000 0.471 148 G N -0.812 107.995 108.800 0.011 0.000 2.494 148 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 148 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 148 G C 1.660 176.566 174.900 0.010 0.000 1.140 148 G CA 1.218 46.321 45.100 0.004 0.000 0.801 148 G HN 0.437 nan 8.290 nan 0.000 0.536 149 T N 1.135 115.698 114.554 0.015 0.000 2.770 149 T HA 0.060 4.410 4.350 0.000 0.000 0.258 149 T C 2.408 177.125 174.700 0.027 0.000 1.039 149 T CA 0.478 62.592 62.100 0.023 0.000 1.143 149 T CB -0.121 68.762 68.868 0.025 0.000 0.866 149 T HN 0.175 nan 8.240 nan 0.000 0.428 150 I N 1.197 121.784 120.570 0.028 0.000 2.194 150 I HA -0.186 3.984 4.170 0.000 0.000 0.246 150 I C 2.396 178.526 176.117 0.022 0.000 1.093 150 I CA 1.038 62.355 61.300 0.029 0.000 1.355 150 I CB -0.323 37.699 38.000 0.036 0.000 1.046 150 I HN 0.153 nan 8.210 nan 0.000 0.413 151 S N 0.127 115.839 115.700 0.021 0.000 2.595 151 S HA 0.045 4.516 4.470 0.000 0.000 0.235 151 S C 1.295 175.906 174.600 0.017 0.000 0.974 151 S CA 0.903 59.113 58.200 0.016 0.000 0.942 151 S CB -0.138 63.071 63.200 0.015 0.000 0.766 151 S HN 0.518 nan 8.310 nan 0.000 0.536 152 A N 0.836 123.669 122.820 0.022 0.000 2.631 152 A HA 0.435 4.756 4.320 0.000 0.000 0.294 152 A C 0.514 178.114 177.584 0.027 0.000 1.156 152 A CA -0.479 51.574 52.037 0.027 0.000 0.963 152 A CB -0.417 18.605 19.000 0.037 0.000 1.202 152 A HN 0.495 nan 8.150 nan 0.000 0.523 153 N N -1.187 117.525 118.700 0.020 0.000 2.713 153 N HA -0.256 4.484 4.740 0.000 0.000 0.251 153 N C 0.822 176.345 175.510 0.022 0.000 1.117 153 N CA 1.026 54.086 53.050 0.017 0.000 0.770 153 N CB -0.859 37.636 38.487 0.012 0.000 1.137 153 N HN 1.389 nan 8.380 nan 0.000 0.566 154 G N -0.594 108.223 108.800 0.028 0.000 2.192 154 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 154 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 154 G C -0.346 174.580 174.900 0.044 0.000 0.999 154 G CA -0.187 44.933 45.100 0.032 0.000 0.659 154 G HN 0.349 nan 8.290 nan 0.000 0.503 155 E N 1.976 122.208 120.200 0.054 0.000 1.774 155 E HA 0.244 4.594 4.350 0.000 0.000 0.265 155 E C 1.620 178.280 176.600 0.100 0.000 1.207 155 E CA 0.530 56.981 56.400 0.086 0.000 1.054 155 E CB 0.126 29.885 29.700 0.099 0.000 1.074 155 E HN 0.521 nan 8.360 nan 0.000 0.433 156 S N 1.736 117.492 115.700 0.092 0.000 2.465 156 S HA -0.197 4.274 4.470 0.000 0.000 0.241 156 S C 1.530 176.190 174.600 0.100 0.000 1.000 156 S CA 0.518 58.764 58.200 0.077 0.000 0.964 156 S CB -0.231 63.009 63.200 0.067 0.000 0.763 156 S HN 0.539 nan 8.310 nan 0.000 0.512 157 F N 2.123 122.075 119.950 0.003 0.000 2.163 157 F HA 0.157 4.684 4.527 0.000 0.000 0.297 157 F C 1.733 177.534 175.800 0.002 0.000 1.094 157 F CA 0.871 58.872 58.000 0.002 0.000 1.290 157 F CB -0.194 38.806 39.000 0.001 0.000 1.017 157 F HN 0.101 nan 8.300 nan 0.000 0.483 158 I N -0.228 120.374 120.570 0.053 0.000 2.716 158 I HA -0.054 4.117 4.170 0.000 0.000 0.259 158 I C 2.624 178.697 176.117 -0.073 0.000 1.172 158 I CA 0.921 62.199 61.300 -0.037 0.000 1.478 158 I CB -1.083 36.958 38.000 0.068 0.000 1.104 158 I HN 0.250 nan 8.210 nan 0.000 0.439 159 G N 0.031 108.807 108.800 -0.039 0.000 2.422 159 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 159 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 159 G C 1.639 176.497 174.900 -0.070 0.000 1.146 159 G CA 0.333 45.412 45.100 -0.035 0.000 0.769 159 G HN 0.262 nan 8.290 nan 0.000 0.547 160 Q N -0.625 119.106 119.800 -0.116 0.000 2.163 160 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 160 Q C 2.650 178.543 176.000 -0.179 0.000 0.954 160 Q CA 0.935 56.657 55.803 -0.134 0.000 0.851 160 Q CB -0.065 28.586 28.738 -0.144 0.000 0.928 160 Q HN 0.404 nan 8.270 nan 0.000 0.459 161 Q N 0.697 120.330 119.800 -0.280 0.000 2.077 161 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 161 Q C 1.932 177.846 176.000 -0.143 0.000 0.989 161 Q CA 1.552 57.192 55.803 -0.272 0.000 0.853 161 Q CB -0.266 28.262 28.738 -0.350 0.000 0.907 161 Q HN 0.399 nan 8.270 nan 0.000 0.418 162 I N -0.510 119.996 120.570 -0.106 0.000 2.286 162 I HA -0.216 3.954 4.170 0.000 0.000 0.245 162 I C 2.137 178.221 176.117 -0.055 0.000 1.104 162 I CA 0.908 62.170 61.300 -0.063 0.000 1.397 162 I CB -0.466 37.509 38.000 -0.042 0.000 1.072 162 I HN 0.195 nan 8.210 nan 0.000 0.417 163 A N 0.315 123.100 122.820 -0.058 0.000 1.917 163 A HA -0.306 4.014 4.320 0.000 0.000 0.219 163 A C 2.209 179.764 177.584 -0.047 0.000 1.182 163 A CA 2.269 54.278 52.037 -0.046 0.000 0.633 163 A CB -0.676 18.297 19.000 -0.046 0.000 0.819 163 A HN 0.462 nan 8.150 nan 0.000 0.448 164 E N -0.298 119.865 120.200 -0.063 0.000 2.007 164 E HA -0.090 4.261 4.350 0.000 0.000 0.194 164 E C 2.212 178.785 176.600 -0.045 0.000 0.999 164 E CA 1.501 57.867 56.400 -0.057 0.000 0.811 164 E CB -0.412 29.243 29.700 -0.074 0.000 0.762 164 E HN 0.500 nan 8.360 nan 0.000 0.450 165 A N 0.266 123.057 122.820 -0.048 0.000 1.958 165 A HA -0.277 4.043 4.320 0.000 0.000 0.221 165 A C 2.246 179.812 177.584 -0.030 0.000 1.178 165 A CA 2.102 54.116 52.037 -0.037 0.000 0.642 165 A CB -0.638 18.340 19.000 -0.037 0.000 0.816 165 A HN 0.433 nan 8.150 nan 0.000 0.453 166 M N -1.591 117.991 119.600 -0.030 0.000 2.156 166 M HA -0.097 4.383 4.480 0.000 0.000 0.264 166 M C 2.095 178.382 176.300 -0.021 0.000 1.067 166 M CA 1.299 56.585 55.300 -0.023 0.000 1.131 166 M CB 0.023 32.611 32.600 -0.021 0.000 1.368 166 M HN 0.453 nan 8.290 nan 0.000 0.416 167 Q N -0.501 119.285 119.800 -0.024 0.000 2.431 167 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 167 Q C 1.081 177.069 176.000 -0.020 0.000 0.958 167 Q CA 0.527 56.317 55.803 -0.021 0.000 0.957 167 Q CB 0.259 28.984 28.738 -0.023 0.000 1.007 167 Q HN 0.295 nan 8.270 nan 0.000 0.511 168 R N -1.801 118.686 120.500 -0.021 0.000 2.435 168 R HA 0.116 4.456 4.340 0.000 0.000 0.221 168 R C 0.577 176.867 176.300 -0.018 0.000 0.885 168 R CA 0.447 56.535 56.100 -0.019 0.000 1.018 168 R CB 1.236 31.523 30.300 -0.022 0.000 1.259 168 R HN 0.011 nan 8.270 nan 0.000 0.597 169 V N 0.001 119.904 119.914 -0.018 0.000 3.070 169 V HA 0.469 4.589 4.120 0.000 0.000 0.355 169 V C 0.060 176.145 176.094 -0.015 0.000 1.400 169 V CA -0.188 62.102 62.300 -0.017 0.000 1.170 169 V CB 0.382 32.193 31.823 -0.020 0.000 1.169 169 V HN 0.399 nan 8.190 nan 0.000 0.554 170 G N 1.621 110.412 108.800 -0.013 0.000 2.757 170 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 170 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 170 G C 0.253 175.146 174.900 -0.011 0.000 1.452 170 G CA 0.018 45.111 45.100 -0.011 0.000 0.922 170 G HN 0.255 nan 8.290 nan 0.000 0.588 171 N N 0.689 119.384 118.700 -0.008 0.000 2.334 171 N HA -0.063 4.677 4.740 0.000 0.000 0.187 171 N C 1.198 176.704 175.510 -0.006 0.000 1.016 171 N CA 1.780 54.826 53.050 -0.007 0.000 0.879 171 N CB 0.088 38.572 38.487 -0.004 0.000 0.965 171 N HN 0.754 nan 8.380 nan 0.000 0.438 172 E N -0.478 119.719 120.200 -0.005 0.000 3.582 172 E HA 0.287 4.637 4.350 0.000 0.000 0.217 172 E C 0.587 177.183 176.600 -0.007 0.000 1.092 172 E CA -0.314 56.084 56.400 -0.004 0.000 1.365 172 E CB 0.493 30.193 29.700 0.000 0.000 1.278 172 E HN 0.152 nan 8.360 nan 0.000 0.439 173 G N 0.453 109.246 108.800 -0.012 0.000 2.829 173 G HA2 0.312 4.272 3.960 0.000 0.000 0.173 173 G HA3 0.312 4.272 3.960 0.000 0.000 0.173 173 G C -0.327 174.561 174.900 -0.021 0.000 1.476 173 G CA -0.259 44.831 45.100 -0.016 0.000 1.072 173 G HN 0.163 nan 8.290 nan 0.000 0.577 174 V N 0.661 120.558 119.914 -0.027 0.000 2.538 174 V HA 0.507 4.627 4.120 0.000 0.000 0.265 174 V C -0.737 175.337 176.094 -0.032 0.000 0.977 174 V CA -0.674 61.606 62.300 -0.033 0.000 0.852 174 V CB 0.051 31.845 31.823 -0.048 0.000 1.058 174 V HN 0.431 nan 8.190 nan 0.000 0.462 175 I N 4.421 124.976 120.570 -0.026 0.000 2.713 175 I HA 0.593 4.763 4.170 0.000 0.000 0.300 175 I C 0.320 176.425 176.117 -0.021 0.000 1.009 175 I CA -0.075 61.211 61.300 -0.023 0.000 1.305 175 I CB 1.938 39.926 38.000 -0.020 0.000 1.430 175 I HN 0.490 nan 8.210 nan 0.000 0.546 176 T N 3.780 118.323 114.554 -0.019 0.000 3.223 176 T HA 0.130 4.480 4.350 0.000 0.000 0.334 176 T C -0.545 174.150 174.700 -0.009 0.000 0.940 176 T CA -0.351 61.740 62.100 -0.015 0.000 1.272 176 T CB 0.792 69.649 68.868 -0.020 0.000 0.982 176 T HN 0.385 nan 8.240 nan 0.000 0.512 177 V N 2.776 122.688 119.914 -0.004 0.000 2.617 177 V HA 0.372 4.492 4.120 0.000 0.000 0.304 177 V C -0.079 176.019 176.094 0.005 0.000 1.040 177 V CA 0.960 63.261 62.300 0.002 0.000 1.149 177 V CB 0.786 32.613 31.823 0.007 0.000 0.914 177 V HN 0.841 nan 8.190 nan 0.000 0.487 178 E N 3.441 123.646 120.200 0.008 0.000 2.408 178 E HA 0.446 4.796 4.350 0.000 0.000 0.275 178 E C -1.134 175.475 176.600 0.014 0.000 0.935 178 E CA -0.820 55.586 56.400 0.009 0.000 0.775 178 E CB 2.028 31.730 29.700 0.004 0.000 1.277 178 E HN 0.835 nan 8.360 nan 0.000 0.455 179 E N 1.059 121.267 120.200 0.013 0.000 2.373 179 E HA 0.181 4.531 4.350 0.000 0.000 0.263 179 E C -0.246 176.362 176.600 0.013 0.000 1.073 179 E CA -0.257 56.152 56.400 0.015 0.000 0.894 179 E CB 0.823 30.530 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.184 118.893 118.700 0.016 0.000 3.223 180 N HA 0.232 4.972 4.740 0.000 0.000 0.350 180 N C 0.141 175.657 175.510 0.010 0.000 1.425 180 N CA -0.342 52.716 53.050 0.014 0.000 0.668 180 N CB 0.786 39.285 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.551 119.855 120.400 0.009 0.000 2.494 181 K HA 0.370 4.690 4.320 0.000 0.000 0.244 181 K C 1.067 177.669 176.600 0.004 0.000 1.137 181 K CA -0.156 56.135 56.287 0.005 0.000 0.872 181 K CB -1.044 31.458 32.500 0.004 0.000 1.456 181 K HN 0.477 nan 8.250 nan 0.000 0.435 182 G N 1.576 110.378 108.800 0.004 0.000 2.553 182 G HA2 0.290 4.250 3.960 0.000 0.000 0.278 182 G HA3 0.290 4.250 3.960 0.000 0.000 0.278 182 G C -0.008 174.893 174.900 0.002 0.000 1.349 182 G CA -0.543 44.558 45.100 0.001 0.000 1.037 182 G HN 0.135 nan 8.290 nan 0.000 0.508 183 M N 1.629 121.226 119.600 -0.005 0.000 3.709 183 M HA 0.225 4.705 4.480 0.000 0.000 0.197 183 M C -0.191 176.109 176.300 0.001 0.000 1.511 183 M CA 0.385 55.677 55.300 -0.013 0.000 1.688 183 M CB -0.414 32.167 32.600 -0.031 0.000 1.109 183 M HN 0.403 nan 8.290 nan 0.000 0.561 184 E N -0.230 119.983 120.200 0.022 0.000 2.241 184 E HA 0.442 4.792 4.350 0.000 0.000 0.263 184 E C -1.367 175.277 176.600 0.074 0.000 0.882 184 E CA -0.583 55.844 56.400 0.046 0.000 0.769 184 E CB 1.207 30.926 29.700 0.033 0.000 1.185 184 E HN 0.157 nan 8.360 nan 0.000 0.415 185 T N 3.111 117.744 114.554 0.132 0.000 2.771 185 T HA 0.451 4.801 4.350 0.000 0.000 0.281 185 T C -0.299 174.459 174.700 0.097 0.000 0.982 185 T CA -0.737 61.458 62.100 0.159 0.000 0.978 185 T CB 0.999 70.077 68.868 0.351 0.000 0.930 185 T HN 0.569 nan 8.240 nan 0.000 0.447 186 E N 0.618 120.847 120.200 0.050 0.000 2.408 186 E HA 0.636 4.986 4.350 0.000 0.000 0.275 186 E C -1.519 175.080 176.600 -0.001 0.000 0.935 186 E CA -1.272 55.139 56.400 0.019 0.000 0.775 186 E CB 1.670 31.381 29.700 0.019 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.552 121.457 119.914 -0.015 0.000 2.235 187 V HA 0.235 4.355 4.120 0.000 0.000 0.266 187 V C -0.118 175.966 176.094 -0.017 0.000 1.055 187 V CA -0.594 61.692 62.300 -0.023 0.000 0.844 187 V CB 0.085 31.885 31.823 -0.038 0.000 1.097 187 V HN 0.640 nan 8.190 nan 0.000 0.453 188 E N 1.665 121.858 120.200 -0.012 0.000 2.369 188 E HA 0.462 4.812 4.350 0.000 0.000 0.255 188 E C -0.666 175.925 176.600 -0.015 0.000 1.172 188 E CA -0.354 56.040 56.400 -0.011 0.000 0.932 188 E CB 1.943 31.639 29.700 -0.008 0.000 1.040 188 E HN 0.388 nan 8.360 nan 0.000 0.454 189 V N 2.827 122.732 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 0.000 0.000 0.257 189 V C -0.011 176.073 176.094 -0.017 0.000 0.969 189 V CA -0.494 61.796 62.300 -0.017 0.000 0.910 189 V CB 0.514 32.327 31.823 -0.017 0.000 1.150 189 V HN 0.388 nan 8.190 nan 0.000 0.481 190 V N 0.948 120.852 119.914 -0.018 0.000 3.681 190 V HA 0.174 4.294 4.120 0.000 0.000 0.298 190 V C 0.673 176.754 176.094 -0.021 0.000 1.097 190 V CA -0.405 61.885 62.300 -0.018 0.000 1.125 190 V CB 0.549 32.360 31.823 -0.019 0.000 1.140 190 V HN 0.706 nan 8.190 nan 0.000 0.476 191 E N 1.661 121.849 120.200 -0.020 0.000 2.035 191 E HA 0.580 4.930 4.350 0.000 0.000 0.271 191 E C 0.086 176.667 176.600 -0.031 0.000 0.953 191 E CA 0.044 56.430 56.400 -0.023 0.000 0.777 191 E CB 1.290 30.981 29.700 -0.015 0.000 1.104 191 E HN 0.857 nan 8.360 nan 0.000 0.408 192 G N 1.463 110.236 108.800 -0.046 0.000 2.866 192 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 192 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 192 G C -0.942 173.899 174.900 -0.099 0.000 1.396 192 G CA -0.582 44.477 45.100 -0.068 0.000 0.848 192 G HN 0.349 nan 8.290 nan 0.000 0.515 193 M N -0.758 118.743 119.600 -0.166 0.000 2.745 193 M HA 0.603 5.083 4.480 0.000 0.000 0.290 193 M C -1.645 174.433 176.300 -0.369 0.000 1.262 193 M CA -0.808 54.346 55.300 -0.243 0.000 0.795 193 M CB 2.755 35.191 32.600 -0.273 0.000 1.758 193 M HN 0.483 nan 8.290 nan 0.000 0.461 194 Q N 2.125 121.670 119.800 -0.424 0.000 2.759 194 Q HA 0.265 4.605 4.340 0.000 0.000 0.225 194 Q C -1.862 173.955 176.000 -0.305 0.000 0.823 194 Q CA -0.205 55.355 55.803 -0.405 0.000 0.828 194 Q CB 0.944 29.570 28.738 -0.188 0.000 1.425 194 Q HN 0.582 nan 8.270 nan 0.000 0.449 195 F N 1.216 121.150 119.950 -0.026 0.000 2.313 195 F HA 0.136 4.663 4.527 0.000 0.000 0.288 195 F C 1.508 177.290 175.800 -0.030 0.000 1.274 195 F CA 0.061 58.039 58.000 -0.037 0.000 1.241 195 F CB 0.306 39.279 39.000 -0.045 0.000 1.409 195 F HN 0.391 nan 8.300 nan 0.000 0.511 196 D N -0.263 120.256 120.400 0.199 0.000 2.593 196 D HA 0.204 4.844 4.640 0.000 0.000 0.241 196 D C -0.119 176.226 176.300 0.075 0.000 1.257 196 D CA 0.150 54.211 54.000 0.101 0.000 0.828 196 D CB 0.297 41.150 40.800 0.088 0.000 1.049 196 D HN 0.330 nan 8.370 nan 0.000 0.490 197 R N -0.945 119.610 120.500 0.090 0.000 2.854 197 R HA 0.617 4.957 4.340 0.000 0.000 0.271 197 R C 0.383 176.682 176.300 -0.001 0.000 0.994 197 R CA -0.641 55.471 56.100 0.021 0.000 0.945 197 R CB 2.228 32.521 30.300 -0.013 0.000 1.194 197 R HN 0.008 nan 8.270 nan 0.000 0.476 198 G N 0.313 109.054 108.800 -0.099 0.000 3.134 198 G HA2 0.284 4.244 3.960 0.000 0.000 0.158 198 G HA3 0.284 4.244 3.960 0.000 0.000 0.158 198 G C -0.986 173.826 174.900 -0.146 0.000 1.334 198 G CA -0.241 44.732 45.100 -0.211 0.000 1.001 198 G HN 0.500 nan 8.290 nan 0.000 0.600 199 Y N -1.675 118.626 120.300 0.001 0.000 2.518 199 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 199 Y C 1.077 176.935 175.900 -0.071 0.000 1.276 199 Y CA -1.307 56.770 58.100 -0.038 0.000 1.418 199 Y CB 0.519 38.978 38.460 -0.001 0.000 1.527 199 Y HN 0.107 nan 8.280 nan 0.000 0.549 200 L N 0.310 121.619 121.223 0.143 0.000 2.425 200 L HA 0.220 4.561 4.340 0.000 0.000 0.215 200 L C 0.396 177.335 176.870 0.114 0.000 1.065 200 L CA 0.992 55.858 54.840 0.044 0.000 0.842 200 L CB -0.402 41.596 42.059 -0.101 0.000 1.033 200 L HN 0.813 nan 8.230 nan 0.000 0.474 201 S N -0.573 115.197 115.700 0.117 0.000 2.547 201 S HA 0.477 4.947 4.470 0.000 0.000 0.281 201 S C -2.122 172.430 174.600 -0.079 0.000 1.118 201 S CA -1.027 57.248 58.200 0.125 0.000 0.947 201 S CB 2.452 65.826 63.200 0.290 0.000 1.053 201 S HN -0.159 nan 8.310 nan 0.000 0.482 202 P HA -0.094 nan 4.420 nan 0.000 0.218 202 P C 0.728 177.773 177.300 -0.424 0.000 1.149 202 P CA 1.169 63.972 63.100 -0.494 0.000 0.817 202 P CB -0.325 31.101 31.700 -0.457 0.000 0.785 203 Y N -2.362 117.923 120.300 -0.026 0.000 2.639 203 Y HA 0.028 4.578 4.550 0.000 0.000 0.297 203 Y C 2.069 177.952 175.900 -0.028 0.000 1.151 203 Y CA 0.335 58.425 58.100 -0.016 0.000 1.335 203 Y CB -1.467 37.007 38.460 0.023 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.674 119.224 119.950 -0.087 0.000 2.797 204 F HA 0.140 4.668 4.527 0.000 0.000 0.302 204 F C 0.583 176.272 175.800 -0.184 0.000 1.130 204 F CA -0.340 57.601 58.000 -0.099 0.000 1.387 204 F CB 0.347 39.298 39.000 -0.082 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.388 120.206 119.914 -0.160 0.000 2.567 205 V HA 0.091 4.211 4.120 0.000 0.000 0.289 205 V C 0.778 176.818 176.094 -0.091 0.000 1.049 205 V CA -0.287 61.905 62.300 -0.179 0.000 0.969 205 V CB 1.271 32.916 31.823 -0.296 0.000 0.995 205 V HN 0.208 nan 8.190 nan 0.000 0.471 206 T N 0.897 115.421 114.554 -0.050 0.000 3.284 206 T HA 0.075 4.425 4.350 0.000 0.000 0.249 206 T C 0.610 175.299 174.700 -0.018 0.000 0.944 206 T CA -0.510 61.569 62.100 -0.034 0.000 0.919 206 T CB -0.979 67.876 68.868 -0.023 0.000 1.089 206 T HN 0.587 nan 8.240 nan 0.000 0.576 207 N N 2.107 120.793 118.700 -0.023 0.000 1.923 207 N HA -0.073 4.667 4.740 0.000 0.000 0.305 207 N C 0.896 176.407 175.510 0.002 0.000 1.339 207 N CA 0.473 53.519 53.050 -0.006 0.000 0.825 207 N CB 0.096 38.575 38.487 -0.012 0.000 1.095 207 N HN 0.519 nan 8.380 nan 0.000 0.498 208 A N 3.105 125.931 122.820 0.010 0.000 2.055 208 A HA 0.133 4.453 4.320 0.000 0.000 0.205 208 A C 1.337 178.930 177.584 0.015 0.000 1.235 208 A CA 0.459 52.502 52.037 0.011 0.000 0.822 208 A CB 0.463 19.469 19.000 0.010 0.000 0.903 208 A HN 0.725 nan 8.150 nan 0.000 0.473 209 D N -2.016 118.394 120.400 0.018 0.000 2.017 209 D HA 0.182 4.823 4.640 0.000 0.000 0.336 209 D C -0.274 176.039 176.300 0.022 0.000 1.104 209 D CA 0.461 54.472 54.000 0.019 0.000 0.965 209 D CB 0.905 41.715 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.092 120.509 120.400 0.027 0.000 2.444 210 K HA 0.421 4.741 4.320 0.000 0.000 0.252 210 K C -0.675 175.955 176.600 0.050 0.000 0.993 210 K CA -0.656 55.653 56.287 0.037 0.000 0.847 210 K CB 2.128 34.651 32.500 0.038 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.815 122.458 119.600 0.072 0.000 3.447 211 M HA 0.208 4.689 4.480 0.000 0.000 0.217 211 M C -1.246 175.167 176.300 0.189 0.000 1.597 211 M CA 0.631 55.998 55.300 0.113 0.000 1.695 211 M CB -1.031 31.672 32.600 0.171 0.000 1.196 211 M HN 0.282 nan 8.290 nan 0.000 0.538 212 I N 0.734 121.379 120.570 0.124 0.000 2.499 212 I HA 0.564 4.734 4.170 0.000 0.000 0.288 212 I C -0.118 176.060 176.117 0.101 0.000 1.048 212 I CA -1.087 60.299 61.300 0.142 0.000 1.062 212 I CB 1.900 39.954 38.000 0.090 0.000 1.238 212 I HN 0.304 nan 8.210 nan 0.000 0.426 213 A N 6.089 128.990 122.820 0.136 0.000 2.269 213 A HA 0.489 4.810 4.320 0.000 0.000 0.302 213 A C -0.074 177.558 177.584 0.080 0.000 1.266 213 A CA -0.469 51.625 52.037 0.095 0.000 0.894 213 A CB 0.163 19.245 19.000 0.137 0.000 1.147 213 A HN 0.667 nan 8.150 nan 0.000 0.537 214 E N 2.949 123.177 120.200 0.047 0.000 2.109 214 E HA 0.433 4.783 4.350 0.000 0.000 0.278 214 E C -1.525 175.090 176.600 0.024 0.000 0.954 214 E CA -0.410 56.009 56.400 0.033 0.000 0.779 214 E CB 1.661 31.373 29.700 0.019 0.000 1.093 214 E HN 0.453 nan 8.360 nan 0.000 0.401 215 L N 3.786 125.024 121.223 0.025 0.000 2.342 215 L HA 0.126 4.466 4.340 0.000 0.000 0.276 215 L C -0.002 176.864 176.870 -0.007 0.000 0.997 215 L CA -0.491 54.356 54.840 0.012 0.000 0.838 215 L CB 1.263 43.341 42.059 0.033 0.000 1.224 215 L HN 0.334 nan 8.230 nan 0.000 0.416 216 E N 3.305 123.491 120.200 -0.023 0.000 2.194 216 E HA 0.133 4.483 4.350 0.000 0.000 0.284 216 E C -0.641 175.921 176.600 -0.063 0.000 1.035 216 E CA -0.486 55.893 56.400 -0.034 0.000 0.836 216 E CB 0.987 30.668 29.700 -0.030 0.000 1.070 216 E HN 0.493 nan 8.360 nan 0.000 0.401 217 D N 1.188 121.547 120.400 -0.068 0.000 2.927 217 D HA -0.172 4.468 4.640 0.000 0.000 0.236 217 D C -0.476 175.707 176.300 -0.194 0.000 1.163 217 D CA 1.037 54.971 54.000 -0.110 0.000 0.801 217 D CB -0.556 40.179 40.800 -0.110 0.000 0.975 217 D HN 0.671 nan 8.370 nan 0.000 0.413 218 A N 0.980 123.712 122.820 -0.147 0.000 2.239 218 A HA 0.598 4.918 4.320 0.000 0.000 0.303 218 A C -0.349 177.122 177.584 -0.188 0.000 1.114 218 A CA -0.388 51.546 52.037 -0.172 0.000 0.871 218 A CB 0.744 19.727 19.000 -0.029 0.000 1.201 218 A HN 0.308 nan 8.150 nan 0.000 0.506 219 Y N 0.758 121.078 120.300 0.034 0.000 2.504 219 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 219 Y C -0.086 175.830 175.900 0.027 0.000 0.974 219 Y CA -0.716 57.400 58.100 0.027 0.000 1.232 219 Y CB 0.827 39.301 38.460 0.024 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.752 127.435 120.570 0.190 0.000 2.347 220 I HA 0.128 4.298 4.170 0.000 0.000 0.294 220 I C -0.149 176.013 176.117 0.076 0.000 1.090 220 I CA -0.301 61.069 61.300 0.116 0.000 1.314 220 I CB -0.636 37.427 38.000 0.104 0.000 1.423 220 I HN 0.478 nan 8.210 nan 0.000 0.503 221 L N 6.545 127.785 121.223 0.029 0.000 2.301 221 L HA 1.021 5.362 4.340 0.000 0.000 0.264 221 L C -0.919 175.888 176.870 -0.106 0.000 1.016 221 L CA -0.992 53.829 54.840 -0.032 0.000 0.821 221 L CB 2.229 44.260 42.059 -0.047 0.000 1.346 221 L HN 0.444 nan 8.230 nan 0.000 0.429 222 L N -1.093 120.042 121.223 -0.147 0.000 2.703 222 L HA 0.658 4.998 4.340 0.000 0.000 0.257 222 L C -1.077 175.711 176.870 -0.137 0.000 0.923 222 L CA -0.676 54.037 54.840 -0.212 0.000 0.936 222 L CB 1.480 43.464 42.059 -0.125 0.000 1.482 222 L HN 0.996 nan 8.230 nan 0.000 0.432 223 H N -0.546 118.506 119.070 -0.029 0.000 2.977 223 H HA 0.508 5.064 4.556 0.000 0.000 0.350 223 H C -1.021 174.289 175.328 -0.031 0.000 1.238 223 H CA -0.816 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.334 32.085 29.762 -0.018 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.524 120.825 120.200 0.168 0.000 2.476 224 E HA 0.038 4.388 4.350 0.000 0.000 0.191 224 E C -0.017 176.609 176.600 0.043 0.000 1.064 224 E CA 0.195 56.642 56.400 0.078 0.000 0.866 224 E CB 0.380 30.098 29.700 0.030 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.155 120.244 120.400 -0.002 0.000 2.552 225 K HA 0.409 4.729 4.320 0.000 0.000 0.288 225 K C 0.611 177.198 176.600 -0.021 0.000 0.976 225 K CA -0.525 55.676 56.287 -0.142 0.000 1.407 225 K CB 0.797 33.052 32.500 -0.408 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.661 119.690 120.400 -0.081 0.000 2.054 226 K HA 0.407 4.727 4.320 0.000 0.000 0.248 226 K C -0.769 175.902 176.600 0.118 0.000 1.019 226 K CA -0.848 55.481 56.287 0.069 0.000 0.855 226 K CB 0.635 33.146 32.500 0.019 0.000 1.473 226 K HN 0.080 nan 8.250 nan 0.000 0.483 227 L N 1.840 123.119 121.223 0.092 0.000 3.030 227 L HA 0.166 4.506 4.340 0.000 0.000 0.252 227 L C 0.923 177.817 176.870 0.040 0.000 1.316 227 L CA -0.007 54.884 54.840 0.084 0.000 0.975 227 L CB 0.277 42.379 42.059 0.071 0.000 1.357 227 L HN 0.665 nan 8.230 nan 0.000 0.534 228 S N -1.670 114.040 115.700 0.017 0.000 2.436 228 S HA -0.085 4.385 4.470 0.000 0.000 0.208 228 S C 1.103 175.711 174.600 0.012 0.000 1.063 228 S CA 0.733 58.938 58.200 0.007 0.000 1.120 228 S CB -0.429 62.766 63.200 -0.008 0.000 1.053 228 S HN 0.441 nan 8.310 nan 0.000 0.407 229 S N 0.794 116.498 115.700 0.006 0.000 2.474 229 S HA 0.334 4.804 4.470 0.000 0.000 0.276 229 S C 0.290 174.902 174.600 0.020 0.000 1.227 229 S CA -0.791 57.415 58.200 0.010 0.000 1.050 229 S CB 0.798 63.999 63.200 0.002 0.000 0.939 229 S HN 0.480 nan 8.310 nan 0.000 0.490 230 L N 4.839 126.078 121.223 0.026 0.000 2.558 230 L HA 0.195 4.535 4.340 0.000 0.000 0.225 230 L C 2.058 178.944 176.870 0.027 0.000 1.128 230 L CA 0.889 55.750 54.840 0.035 0.000 0.868 230 L CB -0.272 41.811 42.059 0.041 0.000 1.006 230 L HN 0.732 nan 8.230 nan 0.000 0.454 231 Q N 0.668 120.479 119.800 0.018 0.000 2.096 231 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 231 Q C -0.989 175.019 176.000 0.013 0.000 0.993 231 Q CA 1.648 57.459 55.803 0.013 0.000 0.862 231 Q CB -2.080 26.663 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.250 121.618 120.400 -0.054 0.000 2.578 245 K HA 0.456 4.776 4.320 0.000 0.000 0.250 245 K C -2.707 173.693 176.600 -0.334 0.000 0.955 245 K CA -1.851 54.263 56.287 -0.288 0.000 0.825 245 K CB 1.919 34.066 32.500 -0.589 0.000 1.151 245 K HN -0.042 nan 8.250 nan 0.000 0.432 246 P HA -0.054 nan 4.420 nan 0.000 0.271 246 P C -1.019 176.234 177.300 -0.077 0.000 1.228 246 P CA -0.280 62.759 63.100 -0.102 0.000 0.797 246 P CB 0.489 32.143 31.700 -0.075 0.000 0.914 247 L N 0.768 122.045 121.223 0.089 0.000 2.333 247 L HA 0.744 5.084 4.340 0.000 0.000 0.263 247 L C -1.292 175.674 176.870 0.159 0.000 1.014 247 L CA -0.797 54.167 54.840 0.206 0.000 0.820 247 L CB 1.859 44.070 42.059 0.254 0.000 1.352 247 L HN 0.211 nan 8.230 nan 0.000 0.421 248 L N 3.870 125.189 121.223 0.160 0.000 2.528 248 L HA 0.608 4.948 4.340 0.000 0.000 0.267 248 L C -1.674 175.242 176.870 0.077 0.000 0.961 248 L CA -0.118 54.797 54.840 0.126 0.000 0.866 248 L CB 1.441 43.570 42.059 0.116 0.000 1.248 248 L HN 0.504 nan 8.230 nan 0.000 0.404 249 I N 5.447 126.043 120.570 0.043 0.000 2.359 249 I HA 0.481 4.651 4.170 0.000 0.000 0.294 249 I C -0.585 175.481 176.117 -0.085 0.000 0.987 249 I CA -0.823 60.454 61.300 -0.037 0.000 1.225 249 I CB 1.856 39.836 38.000 -0.034 0.000 1.366 249 I HN 0.278 nan 8.210 nan 0.000 0.466 250 V N 5.212 125.036 119.914 -0.150 0.000 2.325 250 V HA 0.875 4.995 4.120 0.000 0.000 0.280 250 V C 0.081 176.050 176.094 -0.208 0.000 1.016 250 V CA -0.306 61.887 62.300 -0.178 0.000 0.818 250 V CB 0.546 32.244 31.823 -0.209 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.143 125.878 122.820 -0.143 0.000 2.701 251 A HA 0.812 5.132 4.320 0.000 0.000 0.290 251 A C 0.604 178.178 177.584 -0.017 0.000 1.267 251 A CA -0.330 51.676 52.037 -0.051 0.000 0.709 251 A CB 0.936 19.970 19.000 0.056 0.000 1.352 251 A HN 0.533 nan 8.150 nan 0.000 0.519 252 E N -0.004 120.218 120.200 0.038 0.000 2.047 252 E HA 0.038 4.388 4.350 0.000 0.000 0.191 252 E C -0.031 176.571 176.600 0.003 0.000 0.987 252 E CA 1.766 58.175 56.400 0.015 0.000 0.799 252 E CB 0.204 29.919 29.700 0.026 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.303 118.106 120.400 0.014 0.000 2.913 253 D HA 0.082 4.722 4.640 0.000 0.000 0.293 253 D C -1.631 174.675 176.300 0.011 0.000 1.238 253 D CA -0.386 53.615 54.000 0.000 0.000 0.738 253 D CB 1.321 42.121 40.800 0.001 0.000 1.254 253 D HN -0.197 nan 8.370 nan 0.000 0.429 254 V N 1.791 121.704 119.914 -0.002 0.000 2.384 254 V HA 0.423 4.543 4.120 0.000 0.000 0.287 254 V C 0.105 176.207 176.094 0.013 0.000 1.020 254 V CA -0.557 61.747 62.300 0.008 0.000 0.850 254 V CB 1.371 33.188 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.646 128.682 122.820 0.360 0.000 2.355 274 A HA 1.019 5.339 4.320 0.000 0.000 0.317 274 A C -1.033 176.683 177.584 0.221 0.000 1.094 274 A CA -0.017 52.239 52.037 0.363 0.000 0.764 274 A CB 1.572 20.695 19.000 0.206 0.000 1.230 274 A HN 1.663 nan 8.150 nan 0.000 0.448 275 A N 1.934 124.752 122.820 -0.003 0.000 2.410 275 A HA 0.673 4.993 4.320 0.000 0.000 0.289 275 A C -0.521 176.979 177.584 -0.140 0.000 1.200 275 A CA -0.198 51.713 52.037 -0.209 0.000 0.751 275 A CB 0.619 19.244 19.000 -0.624 0.000 1.161 275 A HN 2.151 nan 8.150 nan 0.000 0.459 276 V N -0.306 119.562 119.914 -0.076 0.000 3.007 276 V HA 0.687 4.807 4.120 0.000 0.000 0.311 276 V C -0.380 175.646 176.094 -0.113 0.000 1.120 276 V CA -1.172 61.089 62.300 -0.064 0.000 0.980 276 V CB 1.620 33.437 31.823 -0.010 0.000 1.033 276 V HN 0.876 nan 8.190 nan 0.000 0.429 277 K N 2.537 122.870 120.400 -0.113 0.000 2.270 277 K HA 0.711 5.031 4.320 0.000 0.000 0.276 277 K C 0.453 176.926 176.600 -0.212 0.000 1.023 277 K CA 0.307 56.519 56.287 -0.124 0.000 0.955 277 K CB 1.186 33.638 32.500 -0.080 0.000 0.975 277 K HN 1.333 nan 8.250 nan 0.000 0.471 278 A N 5.305 128.001 122.820 -0.207 0.000 2.520 278 A HA 0.203 4.523 4.320 0.000 0.000 0.235 278 A C -2.175 175.221 177.584 -0.313 0.000 1.065 278 A CA -0.814 51.051 52.037 -0.287 0.000 0.764 278 A CB -0.463 18.426 19.000 -0.185 0.000 1.002 278 A HN 0.654 nan 8.150 nan 0.000 0.502 279 P HA 0.553 nan 4.420 nan 0.000 0.282 279 P C 0.421 177.500 177.300 -0.368 0.000 1.259 279 P CA 1.102 63.989 63.100 -0.356 0.000 0.826 279 P CB 1.194 32.695 31.700 -0.331 0.000 1.064 280 G N 0.619 109.054 108.800 -0.609 0.000 2.698 280 G HA2 0.122 4.082 3.960 0.000 0.000 0.225 280 G HA3 0.122 4.082 3.960 0.000 0.000 0.225 280 G C -1.392 172.882 174.900 -1.042 0.000 1.345 280 G CA -0.491 44.015 45.100 -0.989 0.000 0.871 280 G HN 0.565 nan 8.290 nan 0.000 0.540 281 F N -2.199 117.745 119.950 -0.010 0.000 2.703 281 F HA 0.720 5.247 4.527 0.000 0.000 0.308 281 F C 1.034 176.829 175.800 -0.007 0.000 1.126 281 F CA 0.074 58.067 58.000 -0.012 0.000 0.959 281 F CB 0.677 39.670 39.000 -0.012 0.000 1.297 281 F HN 2.350 nan 8.300 nan 0.000 0.441 282 G N 1.555 110.476 108.800 0.201 0.000 2.561 282 G HA2 -0.311 3.650 3.960 0.000 0.000 0.289 282 G HA3 -0.311 3.650 3.960 0.000 0.000 0.289 282 G C 0.559 175.504 174.900 0.074 0.000 1.169 282 G CA 0.579 45.750 45.100 0.118 0.000 0.980 282 G HN 1.072 nan 8.290 nan 0.000 0.550 283 D N 0.821 121.262 120.400 0.068 0.000 2.347 283 D HA -0.014 4.626 4.640 0.000 0.000 0.215 283 D C 1.938 178.256 176.300 0.031 0.000 0.976 283 D CA 0.669 54.695 54.000 0.043 0.000 0.884 283 D CB -0.061 40.764 40.800 0.042 0.000 0.915 283 D HN 0.377 nan 8.370 nan 0.000 0.526 284 R N 0.631 121.154 120.500 0.038 0.000 2.310 284 R HA 0.188 4.528 4.340 0.000 0.000 0.202 284 R C 1.975 178.230 176.300 -0.075 0.000 0.933 284 R CA -0.146 55.946 56.100 -0.013 0.000 1.054 284 R CB -0.087 30.205 30.300 -0.014 0.000 0.985 284 R HN 0.218 nan 8.270 nan 0.000 0.489 285 R N 1.153 121.625 120.500 -0.046 0.000 2.082 285 R HA -0.033 4.307 4.340 0.000 0.000 0.228 285 R C 2.041 178.306 176.300 -0.059 0.000 1.140 285 R CA 1.381 57.441 56.100 -0.068 0.000 0.920 285 R CB 0.033 30.320 30.300 -0.022 0.000 0.828 285 R HN 0.004 nan 8.270 nan 0.000 0.430 286 K N 0.000 120.383 120.400 -0.028 0.000 2.097 286 K HA -0.102 4.218 4.320 0.000 0.000 0.206 286 K C 2.069 178.656 176.600 -0.021 0.000 1.049 286 K CA 1.202 57.477 56.287 -0.020 0.000 0.933 286 K CB -0.146 32.352 32.500 -0.005 0.000 0.717 286 K HN 0.196 nan 8.250 nan 0.000 0.442 287 A N 1.459 124.267 122.820 -0.021 0.000 1.865 287 A HA -0.218 4.102 4.320 0.000 0.000 0.217 287 A C 2.176 179.746 177.584 -0.023 0.000 1.191 287 A CA 1.684 53.712 52.037 -0.016 0.000 0.623 287 A CB -0.415 18.578 19.000 -0.011 0.000 0.826 287 A HN 0.127 nan 8.150 nan 0.000 0.444 288 M N -0.435 119.135 119.600 -0.051 0.000 2.080 288 M HA -0.071 4.409 4.480 0.000 0.000 0.260 288 M C 2.010 178.290 176.300 -0.033 0.000 1.068 288 M CA 1.367 56.635 55.300 -0.054 0.000 1.109 288 M CB -0.971 31.552 32.600 -0.129 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.787 120.400 121.223 -0.059 0.000 2.187 289 L HA -0.238 4.102 4.340 0.000 0.000 0.213 289 L C 2.616 179.481 176.870 -0.009 0.000 1.100 289 L CA 1.308 56.117 54.840 -0.051 0.000 0.765 289 L CB -0.735 41.289 42.059 -0.058 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.111 119.909 119.800 -0.004 0.000 2.062 290 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 290 Q C 1.573 177.585 176.000 0.020 0.000 0.967 290 Q CA 1.503 57.311 55.803 0.008 0.000 0.832 290 Q CB 0.008 28.750 28.738 0.005 0.000 0.899 290 Q HN 0.485 nan 8.270 nan 0.000 0.442 291 D N 0.900 121.313 120.400 0.022 0.000 2.133 291 D HA -0.191 4.449 4.640 0.000 0.000 0.195 291 D C 1.897 178.226 176.300 0.049 0.000 0.997 291 D CA 1.138 55.156 54.000 0.030 0.000 0.840 291 D CB -0.213 40.605 40.800 0.030 0.000 0.947 291 D HN 0.305 nan 8.370 nan 0.000 0.452 292 I N 0.451 121.069 120.570 0.079 0.000 2.716 292 I HA 0.003 4.173 4.170 0.000 0.000 0.259 292 I C 2.089 178.255 176.117 0.081 0.000 1.172 292 I CA 0.465 61.837 61.300 0.119 0.000 1.478 292 I CB -0.145 38.014 38.000 0.265 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.604 123.456 122.820 0.054 0.000 1.917 293 A HA -0.215 4.105 4.320 0.000 0.000 0.219 293 A C 2.127 179.732 177.584 0.035 0.000 1.182 293 A CA 2.216 54.276 52.037 0.038 0.000 0.633 293 A CB -0.929 18.085 19.000 0.023 0.000 0.819 293 A HN 0.423 nan 8.150 nan 0.000 0.448 294 I N -1.061 119.527 120.570 0.030 0.000 2.286 294 I HA -0.152 4.018 4.170 0.000 0.000 0.245 294 I C 2.267 178.399 176.117 0.025 0.000 1.104 294 I CA 0.833 62.147 61.300 0.024 0.000 1.397 294 I CB -0.456 37.555 38.000 0.019 0.000 1.072 294 I HN 0.325 nan 8.210 nan 0.000 0.417 295 L N 0.003 121.242 121.223 0.028 0.000 2.129 295 L HA -0.273 4.067 4.340 0.000 0.000 0.212 295 L C 2.452 179.336 176.870 0.024 0.000 1.087 295 L CA 2.335 57.187 54.840 0.021 0.000 0.757 295 L CB -0.562 41.508 42.059 0.018 0.000 0.896 295 L HN 0.522 nan 8.230 nan 0.000 0.434 296 T N -5.113 109.464 114.554 0.038 0.000 3.023 296 T HA 0.328 4.678 4.350 0.000 0.000 0.249 296 T C 1.283 176.007 174.700 0.041 0.000 1.050 296 T CA 0.291 62.417 62.100 0.043 0.000 1.088 296 T CB 0.273 69.179 68.868 0.063 0.000 0.946 296 T HN 0.448 nan 8.240 nan 0.000 0.480 297 G N 0.928 109.750 108.800 0.037 0.000 2.255 297 G HA2 0.168 4.128 3.960 0.000 0.000 0.239 297 G HA3 0.168 4.128 3.960 0.000 0.000 0.239 297 G C 0.213 175.133 174.900 0.035 0.000 1.083 297 G CA -0.312 44.807 45.100 0.032 0.000 0.826 297 G HN 0.942 nan 8.290 nan 0.000 0.493 315 D N 3.509 123.903 120.400 -0.011 0.000 2.263 315 D HA -0.139 4.501 4.640 0.000 0.000 0.208 315 D C 1.470 177.775 176.300 0.008 0.000 0.971 315 D CA 2.045 56.049 54.000 0.006 0.000 0.867 315 D CB -0.382 40.420 40.800 0.003 0.000 0.929 315 D HN 0.665 nan 8.370 nan 0.000 0.492 316 M N -0.161 119.438 119.600 -0.001 0.000 2.869 316 M HA 0.415 4.895 4.480 0.000 0.000 0.338 316 M C -0.445 175.859 176.300 0.005 0.000 1.227 316 M CA -0.597 54.705 55.300 0.003 0.000 0.946 316 M CB 0.702 33.302 32.600 -0.001 0.000 1.299 316 M HN 0.076 nan 8.290 nan 0.000 0.518 317 L N -0.614 120.617 121.223 0.014 0.000 2.333 317 L HA 1.067 5.407 4.340 0.000 0.000 0.263 317 L C -0.237 176.669 176.870 0.060 0.000 1.014 317 L CA -0.687 54.170 54.840 0.029 0.000 0.820 317 L CB 1.919 43.985 42.059 0.012 0.000 1.352 317 L HN 0.240 nan 8.230 nan 0.000 0.421 318 G N 1.737 110.580 108.800 0.070 0.000 2.448 318 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 318 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 318 G C -0.894 174.067 174.900 0.102 0.000 1.176 318 G CA -0.604 44.541 45.100 0.075 0.000 0.852 318 G HN 0.725 nan 8.290 nan 0.000 0.530 319 R N -0.535 120.010 120.500 0.076 0.000 2.888 319 R HA 0.765 5.105 4.340 0.000 0.000 0.266 319 R C -0.868 175.452 176.300 0.033 0.000 1.020 319 R CA -0.602 55.535 56.100 0.062 0.000 0.963 319 R CB 2.506 32.840 30.300 0.056 0.000 1.197 319 R HN 0.792 nan 8.270 nan 0.000 0.481 320 A N 1.170 123.996 122.820 0.010 0.000 2.532 320 A HA 0.257 4.577 4.320 0.000 0.000 0.296 320 A C -0.214 177.360 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 -0.000 0.000 0.729 320 A CB 1.685 20.689 19.000 0.007 0.000 1.285 320 A HN 0.745 nan 8.150 nan 0.000 0.396 321 K N 0.911 121.301 120.400 -0.017 0.000 2.063 321 K HA -0.055 4.265 4.320 0.000 0.000 0.208 321 K C 0.588 177.174 176.600 -0.023 0.000 1.048 321 K CA 1.930 58.204 56.287 -0.022 0.000 0.928 321 K CB 0.046 32.536 32.500 -0.017 0.000 0.713 321 K HN 0.500 nan 8.250 nan 0.000 0.442 322 K N -0.361 120.028 120.400 -0.019 0.000 2.527 322 K HA 0.347 4.668 4.320 0.000 0.000 0.260 322 K C -1.850 174.743 176.600 -0.011 0.000 0.937 322 K CA -0.793 55.485 56.287 -0.015 0.000 0.826 322 K CB 2.400 34.891 32.500 -0.014 0.000 1.359 322 K HN -0.163 nan 8.250 nan 0.000 0.434 323 V N 1.619 121.534 119.914 0.002 0.000 2.577 323 V HA 0.256 4.376 4.120 0.000 0.000 0.294 323 V C -0.438 175.676 176.094 0.033 0.000 1.052 323 V CA -0.778 61.531 62.300 0.015 0.000 0.891 323 V CB 1.708 33.556 31.823 0.042 0.000 1.017 323 V HN 0.760 nan 8.190 nan 0.000 0.436 324 S N 5.484 121.199 115.700 0.025 0.000 2.525 324 S HA 0.840 5.310 4.470 0.000 0.000 0.290 324 S C -0.681 173.964 174.600 0.075 0.000 1.152 324 S CA -0.419 57.809 58.200 0.046 0.000 1.072 324 S CB 0.766 63.982 63.200 0.026 0.000 1.027 324 S HN 0.547 nan 8.310 nan 0.000 0.500 325 I N 4.010 124.653 120.570 0.121 0.000 2.545 325 I HA 0.474 4.644 4.170 0.000 0.000 0.292 325 I C 0.035 176.275 176.117 0.205 0.000 1.040 325 I CA -0.856 60.546 61.300 0.170 0.000 1.068 325 I CB 2.230 40.379 38.000 0.249 0.000 1.251 325 I HN 0.550 nan 8.210 nan 0.000 0.424 326 N N 3.123 121.880 118.700 0.095 0.000 3.294 326 N HA 0.394 5.134 4.740 0.000 0.000 0.355 326 N C 0.610 175.875 175.510 -0.408 0.000 1.497 326 N CA -0.616 52.447 53.050 0.021 0.000 0.707 326 N CB 1.382 39.869 38.487 -0.000 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.023 120.199 120.400 -0.373 0.000 2.001 327 K HA -0.035 4.285 4.320 0.000 0.000 0.208 327 K C -0.266 176.100 176.600 -0.390 0.000 1.048 327 K CA 1.554 57.515 56.287 -0.543 0.000 0.932 327 K CB 0.067 32.439 32.500 -0.213 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.861 119.421 120.400 -0.198 0.000 2.673 328 D HA 0.112 4.752 4.640 0.000 0.000 0.278 328 D C -0.610 175.659 176.300 -0.051 0.000 1.393 328 D CA -0.226 53.706 54.000 -0.113 0.000 0.805 328 D CB 0.209 40.968 40.800 -0.068 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.289 118.959 118.700 -0.051 0.000 2.452 329 N HA 0.190 4.930 4.740 0.000 0.000 0.277 329 N C -1.628 173.896 175.510 0.023 0.000 1.078 329 N CA -0.075 52.977 53.050 0.003 0.000 0.947 329 N CB 2.563 41.046 38.487 -0.007 0.000 1.655 329 N HN -0.138 nan 8.380 nan 0.000 0.490 330 T N 1.213 115.810 114.554 0.073 0.000 2.848 330 T HA 0.511 4.862 4.350 0.000 0.000 0.285 330 T C -0.506 174.144 174.700 -0.082 0.000 0.995 330 T CA -0.257 61.893 62.100 0.083 0.000 0.970 330 T CB 1.559 70.590 68.868 0.273 0.000 0.976 330 T HN 0.264 nan 8.240 nan 0.000 0.441 331 T N 3.495 117.995 114.554 -0.090 0.000 2.829 331 T HA 0.605 4.955 4.350 0.000 0.000 0.280 331 T C -0.161 174.448 174.700 -0.152 0.000 0.999 331 T CA -0.572 61.426 62.100 -0.169 0.000 0.983 331 T CB 0.845 69.654 68.868 -0.098 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.656 124.093 120.570 -0.222 0.000 2.428 332 I HA 0.291 4.461 4.170 0.000 0.000 0.279 332 I C -0.066 175.990 176.117 -0.102 0.000 1.040 332 I CA -0.975 60.243 61.300 -0.137 0.000 1.171 332 I CB 1.099 39.008 38.000 -0.152 0.000 1.312 332 I HN 0.400 nan 8.210 nan 0.000 0.470 333 V N 2.356 122.231 119.914 -0.064 0.000 2.567 333 V HA 0.414 4.534 4.120 0.000 0.000 0.289 333 V C 0.427 176.500 176.094 -0.034 0.000 1.049 333 V CA -0.679 61.592 62.300 -0.049 0.000 0.969 333 V CB 1.287 33.088 31.823 -0.037 0.000 0.995 333 V HN 0.805 nan 8.190 nan 0.000 0.471 334 D N 2.439 122.821 120.400 -0.030 0.000 3.508 334 D HA -0.127 4.513 4.640 0.000 0.000 0.232 334 D C 0.970 177.261 176.300 -0.015 0.000 1.131 334 D CA 1.128 55.117 54.000 -0.020 0.000 1.040 334 D CB -0.520 40.270 40.800 -0.016 0.000 0.879 334 D HN 1.051 nan 8.370 nan 0.000 0.407 335 G N 1.684 110.476 108.800 -0.013 0.000 2.781 335 G HA2 0.388 4.348 3.960 0.000 0.000 0.157 335 G HA3 0.388 4.348 3.960 0.000 0.000 0.157 335 G C 0.898 175.801 174.900 0.005 0.000 1.823 335 G CA 2.090 47.189 45.100 -0.002 0.000 0.932 335 G HN 1.121 nan 8.290 nan 0.000 0.398 336 A N -2.490 120.336 122.820 0.011 0.000 2.260 336 A HA 0.521 4.841 4.320 0.000 0.000 0.153 336 A C 1.351 178.944 177.584 0.015 0.000 1.906 336 A CA 0.980 53.025 52.037 0.015 0.000 1.444 336 A CB -0.693 18.321 19.000 0.024 0.000 1.615 336 A HN 1.449 nan 8.150 nan 0.000 0.356 337 G N 0.293 109.102 108.800 0.016 0.000 2.771 337 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 337 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 337 G C -0.326 174.580 174.900 0.010 0.000 1.233 337 G CA 0.231 45.340 45.100 0.014 0.000 0.858 337 G HN 0.209 nan 8.290 nan 0.000 0.591 338 E N -0.346 119.860 120.200 0.009 0.000 2.179 338 E HA 0.278 4.628 4.350 0.000 0.000 0.275 338 E C 1.275 177.878 176.600 0.005 0.000 0.945 338 E CA -0.743 55.661 56.400 0.007 0.000 0.792 338 E CB 1.561 31.266 29.700 0.007 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.725 122.127 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 0.000 0.000 0.210 339 K C 1.544 178.146 176.600 0.003 0.000 1.048 339 K CA 1.721 58.010 56.287 0.002 0.000 0.928 339 K CB -0.354 32.146 32.500 0.001 0.000 0.716 339 K HN 0.504 nan 8.250 nan 0.000 0.459 340 A N 1.711 124.534 122.820 0.004 0.000 1.835 340 A HA -0.229 4.091 4.320 0.000 0.000 0.215 340 A C 2.198 179.785 177.584 0.005 0.000 1.199 340 A CA 1.878 53.917 52.037 0.004 0.000 0.615 340 A CB -0.595 18.408 19.000 0.005 0.000 0.838 340 A HN 0.340 nan 8.150 nan 0.000 0.444 341 E N -0.220 119.984 120.200 0.006 0.000 2.209 341 E HA -0.135 4.215 4.350 0.000 0.000 0.196 341 E C 1.598 178.202 176.600 0.008 0.000 0.993 341 E CA 1.248 57.653 56.400 0.008 0.000 0.819 341 E CB -0.319 29.386 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.211 120.363 120.570 0.006 0.000 2.584 342 I HA -0.110 4.060 4.170 0.000 0.000 0.255 342 I C 1.906 178.026 176.117 0.004 0.000 1.145 342 I CA 0.787 62.090 61.300 0.005 0.000 1.462 342 I CB -0.033 37.969 38.000 0.003 0.000 1.102 342 I HN 0.035 nan 8.210 nan 0.000 0.433 343 E N 0.824 121.026 120.200 0.003 0.000 2.274 343 E HA -0.093 4.257 4.350 0.000 0.000 0.194 343 E C 2.220 178.822 176.600 0.004 0.000 0.996 343 E CA 0.918 57.320 56.400 0.003 0.000 0.840 343 E CB 0.004 29.705 29.700 0.002 0.000 0.772 343 E HN 0.484 nan 8.360 nan 0.000 0.491 344 A N 1.320 124.143 122.820 0.005 0.000 1.854 344 A HA -0.145 4.175 4.320 0.000 0.000 0.214 344 A C 1.956 179.544 177.584 0.006 0.000 1.192 344 A CA 0.913 52.954 52.037 0.005 0.000 0.611 344 A CB -0.178 18.826 19.000 0.006 0.000 0.832 344 A HN 0.030 nan 8.150 nan 0.000 0.442 345 R N -0.011 120.493 120.500 0.007 0.000 2.080 345 R HA -0.121 4.219 4.340 0.000 0.000 0.236 345 R C 2.042 178.346 176.300 0.007 0.000 1.137 345 R CA 1.614 57.719 56.100 0.008 0.000 0.943 345 R CB -1.684 28.621 30.300 0.009 0.000 0.846 345 R HN 0.397 nan 8.270 nan 0.000 0.431 346 V N 1.934 121.851 119.914 0.006 0.000 2.469 346 V HA -0.244 3.876 4.120 0.000 0.000 0.251 346 V C 2.767 178.864 176.094 0.005 0.000 1.064 346 V CA 2.091 64.394 62.300 0.005 0.000 1.066 346 V CB -0.816 31.009 31.823 0.003 0.000 0.667 346 V HN 0.485 nan 8.190 nan 0.000 0.461 347 S N -0.306 115.397 115.700 0.005 0.000 2.371 347 S HA -0.249 4.222 4.470 0.000 0.000 0.224 347 S C 1.947 176.550 174.600 0.005 0.000 1.029 347 S CA 1.439 59.642 58.200 0.004 0.000 0.978 347 S CB -0.291 62.911 63.200 0.004 0.000 0.833 347 S HN 0.571 nan 8.310 nan 0.000 0.466 348 Q N 1.142 120.946 119.800 0.006 0.000 2.020 348 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 348 Q C 2.200 178.205 176.000 0.008 0.000 0.982 348 Q CA 2.052 57.859 55.803 0.007 0.000 0.838 348 Q CB -0.565 28.177 28.738 0.008 0.000 0.899 348 Q HN 0.681 nan 8.270 nan 0.000 0.423 349 I N 0.012 120.588 120.570 0.009 0.000 2.208 349 I HA -0.328 3.842 4.170 0.000 0.000 0.245 349 I C 2.329 178.452 176.117 0.009 0.000 1.097 349 I CA 1.234 62.540 61.300 0.010 0.000 1.363 349 I CB -0.252 37.754 38.000 0.010 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.427 120.932 120.500 0.007 0.000 2.082 350 R HA -0.177 4.163 4.340 0.000 0.000 0.234 350 R C 2.452 178.755 176.300 0.006 0.000 1.136 350 R CA 1.481 57.585 56.100 0.006 0.000 0.935 350 R CB -0.265 30.038 30.300 0.004 0.000 0.842 350 R HN 0.369 nan 8.270 nan 0.000 0.430 351 Q N 0.177 119.980 119.800 0.006 0.000 2.226 351 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 351 Q C 2.020 178.024 176.000 0.007 0.000 0.975 351 Q CA 1.359 57.166 55.803 0.005 0.000 0.866 351 Q CB -0.060 28.681 28.738 0.005 0.000 0.915 351 Q HN 0.399 nan 8.270 nan 0.000 0.440 352 Q N 0.512 120.317 119.800 0.009 0.000 1.993 352 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 352 Q C 2.052 178.059 176.000 0.011 0.000 0.984 352 Q CA 1.253 57.062 55.803 0.011 0.000 0.837 352 Q CB -0.074 28.672 28.738 0.013 0.000 0.902 352 Q HN 0.369 nan 8.270 nan 0.000 0.423 353 I N 0.277 120.853 120.570 0.011 0.000 2.614 353 I HA -0.203 3.967 4.170 0.000 0.000 0.258 353 I C 1.832 177.952 176.117 0.006 0.000 1.189 353 I CA 0.894 62.200 61.300 0.011 0.000 1.462 353 I CB -0.208 37.799 38.000 0.011 0.000 1.092 353 I HN 0.246 nan 8.210 nan 0.000 0.442 354 E N 0.503 120.705 120.200 0.005 0.000 2.338 354 E HA -0.169 4.181 4.350 0.000 0.000 0.197 354 E C 1.801 178.402 176.600 0.002 0.000 1.007 354 E CA 0.682 57.083 56.400 0.002 0.000 0.849 354 E CB 0.239 29.941 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.254 119.948 120.200 0.004 0.000 2.330 355 E HA -0.013 4.337 4.350 0.000 0.000 0.200 355 E C 0.481 177.084 176.600 0.005 0.000 0.922 355 E CA 0.327 56.729 56.400 0.004 0.000 0.935 355 E CB 0.501 30.205 29.700 0.006 0.000 0.917 355 E HN 0.178 nan 8.360 nan 0.000 0.491 356 T N 0.655 115.214 114.554 0.007 0.000 2.792 356 T HA 0.044 4.394 4.350 0.000 0.000 0.286 356 T C 0.906 175.606 174.700 0.000 0.000 0.970 356 T CA 0.180 62.286 62.100 0.010 0.000 1.187 356 T CB 0.709 69.587 68.868 0.016 0.000 0.915 356 T HN -0.164 nan 8.240 nan 0.000 0.529 357 T N 1.783 116.337 114.554 -0.000 0.000 3.065 357 T HA 0.123 4.473 4.350 0.000 0.000 0.252 357 T C 1.142 175.824 174.700 -0.030 0.000 1.099 357 T CA 0.089 62.181 62.100 -0.014 0.000 1.063 357 T CB 0.093 68.957 68.868 -0.008 0.000 0.948 357 T HN 0.760 nan 8.240 nan 0.000 0.506 358 S N 3.374 119.068 115.700 -0.010 0.000 2.515 358 S HA -0.020 4.450 4.470 0.000 0.000 0.285 358 S C 1.203 175.748 174.600 -0.093 0.000 1.265 358 S CA -0.607 57.585 58.200 -0.013 0.000 1.079 358 S CB 0.200 63.441 63.200 0.069 0.000 0.877 358 S HN 0.476 nan 8.310 nan 0.000 0.493 359 D N 4.329 124.561 120.400 -0.280 0.000 2.349 359 D HA -0.061 4.579 4.640 0.000 0.000 0.224 359 D C 0.574 176.650 176.300 -0.373 0.000 1.029 359 D CA 0.625 54.413 54.000 -0.354 0.000 0.879 359 D CB -0.128 40.390 40.800 -0.470 0.000 0.906 359 D HN 0.688 nan 8.370 nan 0.000 0.528 360 Y N 0.788 121.095 120.300 0.012 0.000 2.331 360 Y HA 0.121 4.671 4.550 0.000 0.000 0.282 360 Y C 2.051 177.964 175.900 0.022 0.000 1.140 360 Y CA 0.064 58.173 58.100 0.015 0.000 1.198 360 Y CB -0.565 37.903 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.145 121.667 120.400 0.202 0.000 2.392 361 D HA -0.092 4.548 4.640 0.000 0.000 0.228 361 D C 1.578 177.926 176.300 0.079 0.000 1.003 361 D CA 0.347 54.423 54.000 0.126 0.000 0.917 361 D CB 0.270 41.135 40.800 0.108 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.636 121.170 120.500 0.056 0.000 2.120 362 R HA -0.073 4.267 4.340 0.000 0.000 0.234 362 R C 2.003 178.324 176.300 0.034 0.000 1.123 362 R CA 1.023 57.139 56.100 0.027 0.000 0.975 362 R CB -0.408 29.890 30.300 -0.004 0.000 0.866 362 R HN 0.036 nan 8.270 nan 0.000 0.446 363 E N 1.638 121.868 120.200 0.049 0.000 2.216 363 E HA -0.050 4.300 4.350 0.000 0.000 0.192 363 E C 1.210 177.847 176.600 0.062 0.000 0.973 363 E CA 0.582 57.012 56.400 0.050 0.000 0.851 363 E CB 0.175 29.908 29.700 0.055 0.000 0.804 363 E HN 0.467 nan 8.360 nan 0.000 0.477 364 K N 0.183 120.631 120.400 0.081 0.000 2.360 364 K HA -0.106 4.214 4.320 0.000 0.000 0.201 364 K C 1.816 178.456 176.600 0.067 0.000 1.046 364 K CA 0.592 56.936 56.287 0.094 0.000 0.945 364 K CB 0.225 32.797 32.500 0.120 0.000 0.750 364 K HN 0.066 nan 8.250 nan 0.000 0.464 365 L N 0.085 121.340 121.223 0.052 0.000 2.467 365 L HA 0.052 4.392 4.340 0.000 0.000 0.213 365 L C 2.070 178.957 176.870 0.028 0.000 1.053 365 L CA 0.913 55.775 54.840 0.036 0.000 0.847 365 L CB 0.169 42.248 42.059 0.033 0.000 1.075 365 L HN 0.009 nan 8.230 nan 0.000 0.479 366 Q N -0.262 119.555 119.800 0.028 0.000 2.297 366 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 366 Q C 1.700 177.713 176.000 0.021 0.000 0.962 366 Q CA 1.548 57.364 55.803 0.021 0.000 0.879 366 Q CB 0.343 29.092 28.738 0.019 0.000 0.947 366 Q HN 0.668 nan 8.270 nan 0.000 0.462 367 E N 0.262 120.479 120.200 0.029 0.000 2.122 367 E HA -0.172 4.178 4.350 0.000 0.000 0.190 367 E C 1.687 178.300 176.600 0.022 0.000 0.977 367 E CA 0.825 57.242 56.400 0.028 0.000 0.820 367 E CB -0.220 29.505 29.700 0.042 0.000 0.770 367 E HN 0.221 nan 8.360 nan 0.000 0.462 368 R N 0.772 121.286 120.500 0.023 0.000 2.189 368 R HA 0.069 4.410 4.340 0.000 0.000 0.218 368 R C 2.101 178.408 176.300 0.012 0.000 1.074 368 R CA 0.976 57.085 56.100 0.016 0.000 0.991 368 R CB -0.716 29.590 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.695 120.617 119.914 0.012 0.000 2.591 369 V HA 0.050 4.170 4.120 0.000 0.000 0.249 369 V C 2.152 178.249 176.094 0.004 0.000 1.053 369 V CA 1.570 63.875 62.300 0.008 0.000 1.068 369 V CB -0.123 31.706 31.823 0.009 0.000 0.689 369 V HN 0.524 nan 8.190 nan 0.000 0.462 370 A N -0.541 122.282 122.820 0.004 0.000 2.015 370 A HA -0.168 4.152 4.320 0.000 0.000 0.219 370 A C 2.032 179.612 177.584 -0.007 0.000 1.163 370 A CA 1.607 53.644 52.037 -0.001 0.000 0.646 370 A CB -0.420 18.580 19.000 0.002 0.000 0.806 370 A HN 0.530 nan 8.150 nan 0.000 0.448 371 K N -0.819 119.578 120.400 -0.006 0.000 2.515 371 K HA 0.164 4.484 4.320 0.000 0.000 0.196 371 K C 1.274 177.862 176.600 -0.020 0.000 1.038 371 K CA 0.601 56.877 56.287 -0.018 0.000 0.967 371 K CB -0.093 32.401 32.500 -0.009 0.000 0.780 371 K HN 0.527 nan 8.250 nan 0.000 0.483 372 L N -1.950 119.267 121.223 -0.010 0.000 2.586 372 L HA 0.230 4.570 4.340 0.000 0.000 0.204 372 L C 1.073 177.938 176.870 -0.009 0.000 1.053 372 L CA 0.099 54.933 54.840 -0.009 0.000 0.856 372 L CB 0.214 42.273 42.059 -0.001 0.000 1.192 372 L HN -0.064 nan 8.230 nan 0.000 0.484 373 A N -0.277 122.540 122.820 -0.006 0.000 2.648 373 A HA 0.479 4.799 4.320 0.000 0.000 0.269 373 A C 1.141 178.719 177.584 -0.009 0.000 1.392 373 A CA 0.647 52.680 52.037 -0.006 0.000 1.019 373 A CB -0.762 18.236 19.000 -0.003 0.000 1.009 373 A HN 0.416 nan 8.150 nan 0.000 0.565 374 G N -1.342 107.450 108.800 -0.013 0.000 2.735 374 G HA2 0.489 4.449 3.960 0.000 0.000 0.204 374 G HA3 0.489 4.449 3.960 0.000 0.000 0.204 374 G C 0.857 175.745 174.900 -0.020 0.000 1.218 374 G CA 0.615 45.706 45.100 -0.016 0.000 0.612 374 G HN 1.748 nan 8.290 nan 0.000 0.913 375 G N -1.171 107.614 108.800 -0.025 0.000 2.728 375 G HA2 0.153 4.113 3.960 0.000 0.000 0.294 375 G HA3 0.153 4.113 3.960 0.000 0.000 0.294 375 G C -0.741 174.138 174.900 -0.035 0.000 1.342 375 G CA -0.245 44.838 45.100 -0.028 0.000 0.866 375 G HN 1.181 nan 8.290 nan 0.000 0.534 376 V N 0.974 120.866 119.914 -0.035 0.000 2.439 376 V HA 0.677 4.798 4.120 0.000 0.000 0.277 376 V C 0.944 177.019 176.094 -0.031 0.000 1.008 376 V CA 0.034 62.311 62.300 -0.039 0.000 0.846 376 V CB 0.515 32.308 31.823 -0.050 0.000 1.031 376 V HN 2.167 nan 8.190 nan 0.000 0.441 377 A N 3.299 126.102 122.820 -0.028 0.000 2.455 377 A HA 0.598 4.918 4.320 0.000 0.000 0.244 377 A C 0.101 177.671 177.584 -0.024 0.000 1.099 377 A CA 0.316 52.339 52.037 -0.025 0.000 0.786 377 A CB 0.822 19.807 19.000 -0.025 0.000 1.051 377 A HN 1.773 nan 8.150 nan 0.000 0.508 378 V N 2.675 122.577 119.914 -0.020 0.000 2.848 378 V HA 0.347 4.467 4.120 0.000 0.000 0.262 378 V C -0.753 175.334 176.094 -0.013 0.000 1.061 378 V CA -0.527 61.763 62.300 -0.016 0.000 0.930 378 V CB 0.393 32.207 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.243 125.805 120.570 -0.013 0.000 2.683 379 I HA 0.311 4.481 4.170 0.000 0.000 0.286 379 I C 0.680 176.801 176.117 0.005 0.000 1.175 379 I CA 0.313 61.606 61.300 -0.010 0.000 1.429 379 I CB 0.413 38.404 38.000 -0.015 0.000 1.371 379 I HN 0.543 nan 8.210 nan 0.000 0.569 380 R N 6.228 126.737 120.500 0.015 0.000 2.278 380 R HA 0.314 4.654 4.340 0.000 0.000 0.322 380 R C -0.948 175.381 176.300 0.049 0.000 1.058 380 R CA -0.547 55.568 56.100 0.025 0.000 0.991 380 R CB 0.568 30.881 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.104 121.049 119.914 0.051 0.000 2.614 381 V HA 0.850 4.970 4.120 0.000 0.000 0.291 381 V C 0.507 176.635 176.094 0.055 0.000 1.049 381 V CA -0.320 62.024 62.300 0.074 0.000 1.038 381 V CB 1.144 33.005 31.823 0.064 0.000 0.980 381 V HN 0.652 nan 8.190 nan 0.000 0.481 382 G N 1.954 110.790 108.800 0.061 0.000 2.706 382 G HA2 0.818 4.778 3.960 0.000 0.000 0.297 382 G HA3 0.818 4.778 3.960 0.000 0.000 0.297 382 G C -0.444 174.459 174.900 0.005 0.000 1.403 382 G CA -0.150 44.968 45.100 0.030 0.000 0.954 382 G HN 1.265 nan 8.290 nan 0.000 0.500 383 G N -0.261 108.534 108.800 -0.008 0.000 3.003 383 G HA2 0.469 4.430 3.960 0.000 0.000 0.243 383 G HA3 0.469 4.430 3.960 0.000 0.000 0.243 383 G C 0.661 175.546 174.900 -0.024 0.000 1.176 383 G CA -0.338 44.746 45.100 -0.027 0.000 0.812 383 G HN 0.410 nan 8.290 nan 0.000 0.584 384 M N 0.349 119.934 119.600 -0.026 0.000 2.257 384 M HA 0.221 4.701 4.480 0.000 0.000 0.260 384 M C 1.483 177.775 176.300 -0.014 0.000 1.102 384 M CA 1.481 56.769 55.300 -0.021 0.000 1.169 384 M CB -1.568 31.018 32.600 -0.024 0.000 1.323 384 M HN 0.644 nan 8.290 nan 0.000 0.447 385 T N -2.661 111.886 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 0.000 0.000 0.288 385 T C 0.763 175.460 174.700 -0.005 0.000 1.063 385 T CA -0.704 61.392 62.100 -0.008 0.000 1.010 385 T CB 2.296 71.159 68.868 -0.008 0.000 1.214 385 T HN 0.213 nan 8.240 nan 0.000 0.533 386 E N -0.093 120.105 120.200 -0.003 0.000 2.267 386 E HA -0.075 4.276 4.350 0.000 0.000 0.197 386 E C 1.500 178.099 176.600 -0.001 0.000 0.998 386 E CA 1.027 57.426 56.400 -0.001 0.000 0.830 386 E CB -0.394 29.305 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.052 120.621 120.570 -0.002 0.000 3.444 387 I HA -0.108 4.062 4.170 0.000 0.000 0.287 387 I C 1.843 177.958 176.117 -0.004 0.000 1.302 387 I CA 0.648 61.947 61.300 -0.002 0.000 1.368 387 I CB 0.006 38.004 38.000 -0.004 0.000 1.048 387 I HN -0.014 nan 8.210 nan 0.000 0.487 388 E N 0.227 120.424 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 0.000 0.000 0.195 388 E C 2.168 178.767 176.600 -0.002 0.000 0.938 388 E CA 0.220 56.615 56.400 -0.008 0.000 1.018 388 E CB 0.203 29.893 29.700 -0.016 0.000 1.042 388 E HN 0.071 nan 8.360 nan 0.000 0.483 389 V N 2.315 122.229 119.914 0.001 0.000 2.282 389 V HA -0.295 3.825 4.120 0.000 0.000 0.249 389 V C 1.957 178.058 176.094 0.012 0.000 1.057 389 V CA 1.876 64.181 62.300 0.009 0.000 1.032 389 V CB -0.445 31.383 31.823 0.008 0.000 0.645 389 V HN 0.210 nan 8.190 nan 0.000 0.447 390 K N -0.442 119.964 120.400 0.008 0.000 2.362 390 K HA -0.155 4.166 4.320 0.000 0.000 0.200 390 K C 2.134 178.740 176.600 0.011 0.000 1.046 390 K CA 0.912 57.205 56.287 0.009 0.000 0.952 390 K CB -0.047 32.457 32.500 0.007 0.000 0.753 390 K HN 0.545 nan 8.250 nan 0.000 0.466 391 E N 1.517 121.722 120.200 0.009 0.000 2.075 391 E HA -0.080 4.270 4.350 0.000 0.000 0.190 391 E C 1.822 178.432 176.600 0.015 0.000 0.969 391 E CA 0.569 56.975 56.400 0.009 0.000 0.815 391 E CB 0.217 29.919 29.700 0.004 0.000 0.776 391 E HN 0.153 nan 8.360 nan 0.000 0.457 392 R N 0.597 121.108 120.500 0.019 0.000 2.148 392 R HA -0.011 4.329 4.340 0.000 0.000 0.223 392 R C 2.507 178.832 176.300 0.040 0.000 1.088 392 R CA 0.703 56.823 56.100 0.034 0.000 0.985 392 R CB -0.041 30.283 30.300 0.040 0.000 0.880 392 R HN 0.013 nan 8.270 nan 0.000 0.451 393 K N 0.817 121.236 120.400 0.032 0.000 2.211 393 K HA -0.148 4.172 4.320 0.000 0.000 0.203 393 K C 0.700 177.315 176.600 0.024 0.000 1.050 393 K CA 1.335 57.639 56.287 0.029 0.000 0.945 393 K CB 0.175 32.689 32.500 0.022 0.000 0.732 393 K HN 0.122 nan 8.250 nan 0.000 0.451 394 D N -0.015 120.398 120.400 0.021 0.000 2.194 394 D HA -0.087 4.553 4.640 0.000 0.000 0.204 394 D C 2.006 178.318 176.300 0.020 0.000 0.964 394 D CA 0.718 54.728 54.000 0.018 0.000 0.846 394 D CB 0.085 40.893 40.800 0.015 0.000 0.962 394 D HN 0.142 nan 8.370 nan 0.000 0.490 395 R N 0.509 121.024 120.500 0.025 0.000 2.073 395 R HA -0.037 4.303 4.340 0.000 0.000 0.229 395 R C 2.211 178.529 176.300 0.030 0.000 1.120 395 R CA 0.653 56.770 56.100 0.028 0.000 0.967 395 R CB -0.231 30.089 30.300 0.035 0.000 0.862 395 R HN -0.068 nan 8.270 nan 0.000 0.436 396 V N 0.970 120.906 119.914 0.037 0.000 2.307 396 V HA -0.225 3.895 4.120 0.000 0.000 0.245 396 V C 1.821 177.926 176.094 0.019 0.000 1.045 396 V CA 2.084 64.403 62.300 0.032 0.000 1.024 396 V CB -0.468 31.379 31.823 0.039 0.000 0.651 396 V HN 0.390 nan 8.190 nan 0.000 0.449 397 D N -0.375 120.036 120.400 0.018 0.000 2.178 397 D HA -0.175 4.465 4.640 0.000 0.000 0.201 397 D C 1.826 178.133 176.300 0.012 0.000 0.980 397 D CA 1.187 55.195 54.000 0.013 0.000 0.842 397 D CB -0.089 40.719 40.800 0.014 0.000 0.948 397 D HN 0.394 nan 8.370 nan 0.000 0.472 398 D N -0.959 119.450 120.400 0.014 0.000 2.194 398 D HA 0.069 4.709 4.640 0.000 0.000 0.204 398 D C 1.743 178.049 176.300 0.011 0.000 0.964 398 D CA 0.931 54.938 54.000 0.012 0.000 0.846 398 D CB 0.044 40.851 40.800 0.012 0.000 0.962 398 D HN 0.157 nan 8.370 nan 0.000 0.490 399 A N 0.028 122.856 122.820 0.013 0.000 2.021 399 A HA 0.040 4.360 4.320 0.000 0.000 0.216 399 A C 1.957 179.545 177.584 0.007 0.000 1.163 399 A CA 0.352 52.396 52.037 0.012 0.000 0.676 399 A CB -0.376 18.634 19.000 0.016 0.000 0.818 399 A HN 0.284 nan 8.150 nan 0.000 0.453 400 L N -0.596 120.630 121.223 0.005 0.000 2.478 400 L HA 0.087 4.427 4.340 0.000 0.000 0.223 400 L C 1.472 178.343 176.870 0.001 0.000 1.140 400 L CA 1.306 56.146 54.840 -0.000 0.000 0.842 400 L CB -0.343 41.714 42.059 -0.003 0.000 0.953 400 L HN 0.339 nan 8.230 nan 0.000 0.452 401 N N -0.593 118.110 118.700 0.004 0.000 2.409 401 N HA 0.058 4.798 4.740 0.000 0.000 0.174 401 N C 1.668 177.182 175.510 0.006 0.000 1.037 401 N CA 0.868 53.921 53.050 0.005 0.000 0.898 401 N CB 0.348 38.838 38.487 0.006 0.000 1.010 401 N HN 0.505 nan 8.380 nan 0.000 0.445 402 A N 0.263 123.087 122.820 0.007 0.000 1.970 402 A HA -0.015 4.305 4.320 0.000 0.000 0.216 402 A C 2.196 179.787 177.584 0.011 0.000 1.170 402 A CA 1.298 53.340 52.037 0.009 0.000 0.645 402 A CB -0.559 18.447 19.000 0.010 0.000 0.816 402 A HN 0.197 nan 8.150 nan 0.000 0.447 403 T N -0.676 113.883 114.554 0.009 0.000 2.732 403 T HA -0.087 4.263 4.350 0.000 0.000 0.261 403 T C 2.017 176.722 174.700 0.008 0.000 1.040 403 T CA 1.287 63.393 62.100 0.009 0.000 1.145 403 T CB -0.239 68.631 68.868 0.004 0.000 0.866 403 T HN 0.467 nan 8.240 nan 0.000 0.427 404 R N 0.969 121.471 120.500 0.004 0.000 2.211 404 R HA -0.058 4.283 4.340 0.000 0.000 0.240 404 R C 2.100 178.404 176.300 0.006 0.000 1.144 404 R CA 1.263 57.364 56.100 0.003 0.000 0.992 404 R CB -0.234 30.066 30.300 0.000 0.000 0.869 404 R HN 0.423 nan 8.270 nan 0.000 0.462 405 A N -1.063 121.762 122.820 0.009 0.000 2.140 405 A HA 0.280 4.600 4.320 0.000 0.000 0.209 405 A C 1.943 179.537 177.584 0.016 0.000 1.181 405 A CA 0.560 52.604 52.037 0.011 0.000 0.824 405 A CB 0.068 19.074 19.000 0.010 0.000 0.879 405 A HN 0.371 nan 8.150 nan 0.000 0.480 406 A N 0.207 123.038 122.820 0.018 0.000 1.970 406 A HA 0.092 4.412 4.320 0.000 0.000 0.216 406 A C 2.127 179.727 177.584 0.025 0.000 1.170 406 A CA 1.656 53.709 52.037 0.027 0.000 0.645 406 A CB -0.885 18.134 19.000 0.031 0.000 0.816 406 A HN 1.084 nan 8.150 nan 0.000 0.447 407 V N -2.679 117.246 119.914 0.017 0.000 3.041 407 V HA -0.142 3.978 4.120 0.000 0.000 0.260 407 V C 1.998 178.100 176.094 0.013 0.000 1.105 407 V CA 2.008 64.316 62.300 0.014 0.000 1.125 407 V CB -0.800 31.028 31.823 0.007 0.000 0.730 407 V HN 0.507 nan 8.190 nan 0.000 0.479 408 Q N 0.906 120.714 119.800 0.014 0.000 2.049 408 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 408 Q C 1.716 177.726 176.000 0.016 0.000 0.971 408 Q CA 2.151 57.962 55.803 0.013 0.000 0.833 408 Q CB 0.071 28.817 28.738 0.012 0.000 0.896 408 Q HN 0.831 nan 8.270 nan 0.000 0.434 409 E N -1.425 118.787 120.200 0.021 0.000 2.759 409 E HA 0.303 4.653 4.350 0.000 0.000 0.220 409 E C -0.054 176.565 176.600 0.033 0.000 0.974 409 E CA 0.110 56.524 56.400 0.024 0.000 1.148 409 E CB 1.548 31.262 29.700 0.023 0.000 1.059 409 E HN 0.315 nan 8.360 nan 0.000 0.493 410 G N 2.169 110.990 108.800 0.035 0.000 2.748 410 G HA2 -0.199 3.761 3.960 0.000 0.000 0.484 410 G HA3 -0.199 3.761 3.960 0.000 0.000 0.484 410 G C -0.437 174.504 174.900 0.068 0.000 1.342 410 G CA -0.365 44.764 45.100 0.049 0.000 0.861 410 G HN 0.242 nan 8.290 nan 0.000 0.533 411 I N -2.890 117.744 120.570 0.107 0.000 2.740 411 I HA 0.943 5.113 4.170 0.000 0.000 0.303 411 I C -0.004 176.250 176.117 0.229 0.000 1.044 411 I CA -1.468 59.919 61.300 0.145 0.000 1.064 411 I CB 2.122 40.227 38.000 0.175 0.000 1.249 411 I HN 1.261 nan 8.210 nan 0.000 0.433 412 V N 4.773 124.775 119.914 0.147 0.000 3.147 412 V HA 0.555 4.675 4.120 0.000 0.000 0.306 412 V C -0.292 175.671 176.094 -0.217 0.000 1.209 412 V CA -0.743 61.612 62.300 0.092 0.000 1.023 412 V CB 2.498 34.364 31.823 0.071 0.000 1.059 412 V HN 0.955 nan 8.190 nan 0.000 0.435 413 V N 3.194 122.796 119.914 -0.520 0.000 2.726 413 V HA 0.462 4.582 4.120 0.000 0.000 0.304 413 V C 0.896 176.832 176.094 -0.264 0.000 1.115 413 V CA 0.970 62.930 62.300 -0.567 0.000 1.264 413 V CB -0.623 30.942 31.823 -0.429 0.000 0.867 413 V HN 1.253 nan 8.190 nan 0.000 0.498 414 G N 2.430 111.095 108.800 -0.226 0.000 2.543 414 G HA2 0.604 4.564 3.960 0.000 0.000 0.267 414 G HA3 0.604 4.564 3.960 0.000 0.000 0.267 414 G C 0.943 175.770 174.900 -0.123 0.000 1.406 414 G CA -0.473 44.546 45.100 -0.134 0.000 1.048 414 G HN 2.294 nan 8.290 nan 0.000 0.548 415 G N -2.265 106.477 108.800 -0.096 0.000 2.148 415 G HA2 0.231 4.191 3.960 0.000 0.000 0.254 415 G HA3 0.231 4.191 3.960 0.000 0.000 0.254 415 G C 1.447 176.310 174.900 -0.061 0.000 0.981 415 G CA 1.075 46.123 45.100 -0.086 0.000 0.670 415 G HN 2.512 nan 8.290 nan 0.000 0.528 416 G N -2.456 106.311 108.800 -0.056 0.000 2.160 416 G HA2 -0.117 3.843 3.960 0.000 0.000 0.251 416 G HA3 -0.117 3.843 3.960 0.000 0.000 0.251 416 G C 1.103 175.980 174.900 -0.038 0.000 1.008 416 G CA 1.116 46.192 45.100 -0.041 0.000 0.724 416 G HN 1.552 nan 8.290 nan 0.000 0.514 417 V N -0.261 119.622 119.914 -0.052 0.000 2.725 417 V HA 0.219 4.339 4.120 0.000 0.000 0.247 417 V C 3.066 179.146 176.094 -0.023 0.000 1.058 417 V CA 2.080 64.356 62.300 -0.040 0.000 1.080 417 V CB -0.652 31.133 31.823 -0.063 0.000 0.713 417 V HN 0.840 nan 8.190 nan 0.000 0.465 418 A N 0.816 123.615 122.820 -0.035 0.000 1.903 418 A HA -0.222 4.098 4.320 0.000 0.000 0.219 418 A C 2.143 179.729 177.584 0.004 0.000 1.191 418 A CA 2.054 54.082 52.037 -0.014 0.000 0.638 418 A CB -0.649 18.339 19.000 -0.020 0.000 0.823 418 A HN 0.382 nan 8.150 nan 0.000 0.451 419 L N -0.487 120.735 121.223 -0.002 0.000 2.017 419 L HA -0.136 4.204 4.340 0.000 0.000 0.208 419 L C 2.670 179.546 176.870 0.010 0.000 1.073 419 L CA 1.543 56.385 54.840 0.004 0.000 0.745 419 L CB -1.238 40.820 42.059 -0.003 0.000 0.894 419 L HN 0.233 nan 8.230 nan 0.000 0.432 420 V N -0.863 119.056 119.914 0.009 0.000 2.515 420 V HA -0.239 3.881 4.120 0.000 0.000 0.250 420 V C 2.621 178.734 176.094 0.033 0.000 1.058 420 V CA 1.116 63.427 62.300 0.019 0.000 1.064 420 V CB -0.423 31.411 31.823 0.018 0.000 0.675 420 V HN 0.476 nan 8.190 nan 0.000 0.461 421 Q N 0.357 120.180 119.800 0.037 0.000 2.016 421 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 421 Q C 2.471 178.498 176.000 0.045 0.000 0.978 421 Q CA 1.916 57.751 55.803 0.053 0.000 0.833 421 Q CB -1.004 27.770 28.738 0.061 0.000 0.895 421 Q HN 0.638 nan 8.270 nan 0.000 0.427 422 G N 0.753 109.575 108.800 0.037 0.000 2.462 422 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 422 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 422 G C 1.471 176.388 174.900 0.028 0.000 1.121 422 G CA 1.014 46.134 45.100 0.033 0.000 0.758 422 G HN 0.434 nan 8.290 nan 0.000 0.559 423 A N 0.298 123.134 122.820 0.026 0.000 2.178 423 A HA 0.058 4.378 4.320 0.000 0.000 0.218 423 A C 2.193 179.792 177.584 0.025 0.000 1.157 423 A CA 1.811 53.861 52.037 0.022 0.000 0.689 423 A CB -0.291 18.721 19.000 0.020 0.000 0.787 423 A HN 0.384 nan 8.150 nan 0.000 0.465 424 K N -0.606 119.813 120.400 0.031 0.000 2.147 424 K HA -0.047 4.273 4.320 0.000 0.000 0.205 424 K C 1.657 178.273 176.600 0.026 0.000 1.049 424 K CA 1.172 57.478 56.287 0.031 0.000 0.936 424 K CB -0.213 32.311 32.500 0.040 0.000 0.722 424 K HN 0.298 nan 8.250 nan 0.000 0.446 425 V N 1.408 121.337 119.914 0.026 0.000 2.469 425 V HA -0.219 3.902 4.120 0.000 0.000 0.251 425 V C 1.657 177.762 176.094 0.018 0.000 1.064 425 V CA 1.482 63.796 62.300 0.022 0.000 1.066 425 V CB -0.474 31.362 31.823 0.022 0.000 0.667 425 V HN 0.296 nan 8.190 nan 0.000 0.461 426 L N 0.048 121.281 121.223 0.017 0.000 2.675 426 L HA 0.000 4.341 4.340 0.000 0.000 0.239 426 L C 2.234 179.112 176.870 0.013 0.000 1.151 426 L CA 0.200 55.048 54.840 0.014 0.000 0.905 426 L CB -0.571 41.495 42.059 0.013 0.000 1.057 426 L HN 0.252 nan 8.230 nan 0.000 0.435 427 E N 1.712 121.920 120.200 0.015 0.000 2.033 427 E HA -0.196 4.155 4.350 0.000 0.000 0.199 427 E C 2.094 178.700 176.600 0.011 0.000 1.011 427 E CA 1.898 58.306 56.400 0.013 0.000 0.815 427 E CB -0.315 29.394 29.700 0.015 0.000 0.755 427 E HN 0.332 nan 8.360 nan 0.000 0.451 428 G N -0.573 108.233 108.800 0.011 0.000 3.020 428 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 428 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 428 G C 0.290 175.195 174.900 0.008 0.000 1.144 428 G CA -0.192 44.913 45.100 0.009 0.000 0.760 428 G HN 0.214 nan 8.290 nan 0.000 0.548 429 L N 1.773 123.002 121.223 0.009 0.000 2.554 429 L HA 0.382 4.722 4.340 0.000 0.000 0.293 429 L C -0.149 176.726 176.870 0.008 0.000 1.252 429 L CA 0.305 55.150 54.840 0.009 0.000 0.862 429 L CB 0.902 42.967 42.059 0.009 0.000 1.113 429 L HN -0.032 nan 8.230 nan 0.000 0.510 430 S N 1.712 117.416 115.700 0.007 0.000 2.541 430 S HA 0.806 5.276 4.470 0.000 0.000 0.271 430 S C -0.221 174.383 174.600 0.006 0.000 1.133 430 S CA -0.175 58.029 58.200 0.006 0.000 0.876 430 S CB 1.676 64.879 63.200 0.006 0.000 1.105 430 S HN 1.073 nan 8.310 nan 0.000 0.470 431 G N 0.361 109.164 108.800 0.006 0.000 2.601 431 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 431 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 431 G C 0.865 175.768 174.900 0.005 0.000 1.246 431 G CA -0.139 44.964 45.100 0.005 0.000 1.012 431 G HN 0.856 nan 8.290 nan 0.000 0.494 432 A N -0.265 122.558 122.820 0.005 0.000 2.178 432 A HA 0.137 4.457 4.320 0.000 0.000 0.218 432 A C 0.967 178.553 177.584 0.004 0.000 1.157 432 A CA 1.552 53.591 52.037 0.004 0.000 0.689 432 A CB -0.708 18.295 19.000 0.004 0.000 0.787 432 A HN 0.920 nan 8.150 nan 0.000 0.465 433 N N -3.672 115.031 118.700 0.004 0.000 3.127 433 N HA 0.075 4.815 4.740 0.000 0.000 0.239 433 N C 0.234 175.746 175.510 0.004 0.000 1.407 433 N CA 0.085 53.138 53.050 0.004 0.000 0.891 433 N CB 0.079 38.568 38.487 0.004 0.000 1.447 433 N HN -0.109 nan 8.380 nan 0.000 0.507 434 S N -0.053 115.650 115.700 0.004 0.000 2.380 434 S HA -0.226 4.244 4.470 0.000 0.000 0.229 434 S C 0.791 175.393 174.600 0.004 0.000 1.043 434 S CA 1.893 60.095 58.200 0.004 0.000 1.038 434 S CB -0.432 62.770 63.200 0.003 0.000 0.872 434 S HN 0.660 nan 8.310 nan 0.000 0.456 435 D N 1.191 121.593 120.400 0.004 0.000 2.084 435 D HA -0.080 4.560 4.640 0.000 0.000 0.194 435 D C 2.187 178.490 176.300 0.005 0.000 0.990 435 D CA 1.134 55.137 54.000 0.005 0.000 0.826 435 D CB -0.477 40.326 40.800 0.005 0.000 0.971 435 D HN 0.451 nan 8.370 nan 0.000 0.453 436 Q N -0.041 119.762 119.800 0.005 0.000 2.170 436 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 436 Q C 1.256 177.259 176.000 0.006 0.000 0.976 436 Q CA 1.133 56.940 55.803 0.005 0.000 0.858 436 Q CB 0.172 28.913 28.738 0.005 0.000 0.907 436 Q HN 0.226 nan 8.270 nan 0.000 0.433 437 D N -0.336 120.067 120.400 0.005 0.000 2.117 437 D HA -0.119 4.521 4.640 0.000 0.000 0.198 437 D C 1.665 177.968 176.300 0.005 0.000 0.982 437 D CA 1.201 55.204 54.000 0.005 0.000 0.828 437 D CB -0.192 40.610 40.800 0.005 0.000 0.967 437 D HN 0.306 nan 8.370 nan 0.000 0.464 438 A N 0.881 123.704 122.820 0.005 0.000 1.883 438 A HA -0.092 4.228 4.320 0.000 0.000 0.217 438 A C 2.405 179.992 177.584 0.005 0.000 1.186 438 A CA 2.253 54.293 52.037 0.005 0.000 0.624 438 A CB -1.205 17.798 19.000 0.005 0.000 0.822 438 A HN 0.309 nan 8.150 nan 0.000 0.444 439 G N -0.200 108.603 108.800 0.006 0.000 2.442 439 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 439 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 439 G C 1.508 176.412 174.900 0.006 0.000 1.141 439 G CA 1.154 46.257 45.100 0.006 0.000 0.763 439 G HN 0.503 nan 8.290 nan 0.000 0.554 440 I N 1.056 121.630 120.570 0.006 0.000 2.252 440 I HA -0.113 4.057 4.170 0.000 0.000 0.245 440 I C 3.221 179.342 176.117 0.007 0.000 1.102 440 I CA 0.904 62.208 61.300 0.007 0.000 1.385 440 I CB -0.129 37.875 38.000 0.007 0.000 1.064 440 I HN 0.247 nan 8.210 nan 0.000 0.414 441 A N 0.805 123.629 122.820 0.006 0.000 1.969 441 A HA -0.116 4.204 4.320 0.000 0.000 0.218 441 A C 2.274 179.861 177.584 0.005 0.000 1.169 441 A CA 1.101 53.141 52.037 0.006 0.000 0.635 441 A CB -0.666 18.337 19.000 0.005 0.000 0.810 441 A HN 0.344 nan 8.150 nan 0.000 0.445 442 I N 0.000 120.573 120.570 0.005 0.000 2.127 442 I HA -0.265 3.905 4.170 0.000 0.000 0.241 442 I C 2.186 178.305 176.117 0.004 0.000 1.075 442 I CA 1.143 62.445 61.300 0.004 0.000 1.334 442 I CB -0.237 37.766 38.000 0.005 0.000 1.040 442 I HN 0.253 nan 8.210 nan 0.000 0.405 443 I N 0.405 120.978 120.570 0.005 0.000 2.286 443 I HA -0.262 3.908 4.170 0.000 0.000 0.248 443 I C 2.594 178.715 176.117 0.006 0.000 1.115 443 I CA 1.373 62.676 61.300 0.006 0.000 1.392 443 I CB -1.122 36.882 38.000 0.007 0.000 1.065 443 I HN 0.259 nan 8.210 nan 0.000 0.418 444 R N 0.732 121.236 120.500 0.007 0.000 2.159 444 R HA -0.159 4.181 4.340 0.000 0.000 0.237 444 R C 2.240 178.545 176.300 0.007 0.000 1.131 444 R CA 1.455 57.560 56.100 0.008 0.000 0.982 444 R CB 0.025 30.331 30.300 0.009 0.000 0.868 444 R HN 0.249 nan 8.270 nan 0.000 0.453 445 R N -1.503 118.999 120.500 0.005 0.000 2.146 445 R HA 0.236 4.576 4.340 0.000 0.000 0.206 445 R C 2.054 178.354 176.300 -0.000 0.000 1.049 445 R CA 0.792 56.893 56.100 0.002 0.000 1.029 445 R CB -0.003 30.297 30.300 0.001 0.000 0.949 445 R HN 0.141 nan 8.270 nan 0.000 0.471 446 A N 1.190 124.010 122.820 0.001 0.000 1.972 446 A HA -0.117 4.203 4.320 0.000 0.000 0.219 446 A C 1.941 179.524 177.584 -0.002 0.000 1.169 446 A CA 1.163 53.199 52.037 -0.001 0.000 0.635 446 A CB -0.592 18.409 19.000 0.000 0.000 0.810 446 A HN 0.192 nan 8.150 nan 0.000 0.446 447 L N -0.696 120.528 121.223 0.000 0.000 2.353 447 L HA -0.145 4.195 4.340 0.000 0.000 0.220 447 L C 1.981 178.849 176.870 -0.003 0.000 1.133 447 L CA 1.059 55.899 54.840 -0.000 0.000 0.798 447 L CB -0.423 41.639 42.059 0.005 0.000 0.922 447 L HN 0.450 nan 8.230 nan 0.000 0.445 448 E N -0.102 120.095 120.200 -0.005 0.000 2.489 448 E HA 0.014 4.364 4.350 0.000 0.000 0.193 448 E C 2.116 178.705 176.600 -0.018 0.000 1.057 448 E CA 0.421 56.815 56.400 -0.010 0.000 0.866 448 E CB 0.180 29.875 29.700 -0.009 0.000 0.916 448 E HN 0.473 nan 8.360 nan 0.000 0.500 449 A N 2.498 125.310 122.820 -0.015 0.000 1.835 449 A HA -0.119 4.201 4.320 0.000 0.000 0.215 449 A C -0.300 177.271 177.584 -0.022 0.000 1.199 449 A CA 1.127 53.154 52.037 -0.017 0.000 0.615 449 A CB -1.543 17.450 19.000 -0.012 0.000 0.838 449 A HN 0.112 nan 8.150 nan 0.000 0.444 450 P HA -0.131 nan 4.420 nan 0.000 0.221 450 P C 1.624 178.907 177.300 -0.029 0.000 1.145 450 P CA 1.209 64.296 63.100 -0.022 0.000 0.795 450 P CB -0.090 31.598 31.700 -0.019 0.000 0.775 451 M N -1.263 118.318 119.600 -0.032 0.000 2.191 451 M HA -0.043 4.437 4.480 0.000 0.000 0.262 451 M C 2.063 178.326 176.300 -0.063 0.000 1.083 451 M CA 1.475 56.749 55.300 -0.042 0.000 1.154 451 M CB 0.001 32.577 32.600 -0.041 0.000 1.344 451 M HN -0.271 nan 8.290 nan 0.000 0.431 452 R N -0.148 120.315 120.500 -0.062 0.000 2.105 452 R HA -0.221 4.119 4.340 0.000 0.000 0.239 452 R C 2.164 178.423 176.300 -0.068 0.000 1.135 452 R CA 1.774 57.827 56.100 -0.078 0.000 0.967 452 R CB -0.459 29.806 30.300 -0.058 0.000 0.861 452 R HN 0.377 nan 8.270 nan 0.000 0.442 453 Q N 1.106 120.878 119.800 -0.047 0.000 1.993 453 Q HA -0.101 4.240 4.340 0.000 0.000 0.202 453 Q C 1.886 177.864 176.000 -0.037 0.000 0.984 453 Q CA 1.715 57.495 55.803 -0.037 0.000 0.837 453 Q CB -0.296 28.426 28.738 -0.027 0.000 0.902 453 Q HN 0.339 nan 8.270 nan 0.000 0.423 454 I N 0.290 120.840 120.570 -0.033 0.000 2.300 454 I HA -0.352 3.818 4.170 0.000 0.000 0.252 454 I C 2.095 178.204 176.117 -0.014 0.000 1.119 454 I CA 1.178 62.466 61.300 -0.020 0.000 1.384 454 I CB -0.423 37.568 38.000 -0.016 0.000 1.062 454 I HN 0.333 nan 8.210 nan 0.000 0.426 455 A N 0.084 122.870 122.820 -0.058 0.000 1.874 455 A HA -0.134 4.186 4.320 0.000 0.000 0.214 455 A C 2.244 179.779 177.584 -0.082 0.000 1.189 455 A CA 1.068 53.036 52.037 -0.114 0.000 0.615 455 A CB -0.343 18.477 19.000 -0.300 0.000 0.830 455 A HN 0.308 nan 8.150 nan 0.000 0.443 456 E N 0.683 120.840 120.200 -0.072 0.000 2.085 456 E HA -0.190 4.161 4.350 0.000 0.000 0.194 456 E C 1.608 178.191 176.600 -0.029 0.000 0.994 456 E CA 1.229 57.599 56.400 -0.050 0.000 0.801 456 E CB -0.497 29.177 29.700 -0.043 0.000 0.743 456 E HN 0.519 nan 8.360 nan 0.000 0.453 457 N N 0.918 119.605 118.700 -0.022 0.000 2.205 457 N HA -0.133 4.607 4.740 0.000 0.000 0.186 457 N C 1.537 177.044 175.510 -0.006 0.000 1.015 457 N CA 1.307 54.349 53.050 -0.014 0.000 0.862 457 N CB -0.229 38.251 38.487 -0.013 0.000 0.986 457 N HN 0.169 nan 8.380 nan 0.000 0.429 458 A N -0.796 122.026 122.820 0.004 0.000 2.169 458 A HA 0.405 4.725 4.320 0.000 0.000 0.212 458 A C 1.601 179.197 177.584 0.020 0.000 1.153 458 A CA 1.133 53.183 52.037 0.021 0.000 0.756 458 A CB -0.090 18.948 19.000 0.064 0.000 0.813 458 A HN 0.339 nan 8.150 nan 0.000 0.471 459 G N -2.014 106.788 108.800 0.004 0.000 2.201 459 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 459 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 459 G C 0.144 175.040 174.900 -0.007 0.000 0.994 459 G CA -0.015 45.086 45.100 0.002 0.000 0.644 459 G HN 0.826 nan 8.290 nan 0.000 0.508 460 V N 1.332 121.231 119.914 -0.025 0.000 2.644 460 V HA 0.501 4.622 4.120 0.000 0.000 0.295 460 V C 0.468 176.492 176.094 -0.116 0.000 1.053 460 V CA -0.665 61.589 62.300 -0.077 0.000 0.987 460 V CB 1.811 33.524 31.823 -0.183 0.000 1.006 460 V HN 0.259 nan 8.190 nan 0.000 0.472 461 D N 3.214 123.554 120.400 -0.099 0.000 2.398 461 D HA 0.091 4.731 4.640 0.000 0.000 0.250 461 D C 1.468 177.695 176.300 -0.123 0.000 1.287 461 D CA 0.606 54.555 54.000 -0.085 0.000 0.992 461 D CB 0.983 41.753 40.800 -0.050 0.000 1.071 461 D HN 0.731 nan 8.370 nan 0.000 0.514 462 G N 3.205 111.929 108.800 -0.128 0.000 2.581 462 G HA2 -0.311 3.649 3.960 0.000 0.000 0.223 462 G HA3 -0.311 3.649 3.960 0.000 0.000 0.223 462 G C 1.405 176.248 174.900 -0.096 0.000 1.094 462 G CA 0.951 45.969 45.100 -0.137 0.000 0.736 462 G HN 0.586 nan 8.290 nan 0.000 0.588 463 A N -0.375 122.405 122.820 -0.066 0.000 1.968 463 A HA 0.236 4.556 4.320 0.000 0.000 0.217 463 A C 2.547 180.110 177.584 -0.035 0.000 1.169 463 A CA 1.557 53.569 52.037 -0.041 0.000 0.638 463 A CB -0.214 18.768 19.000 -0.029 0.000 0.812 463 A HN 0.255 nan 8.150 nan 0.000 0.446 464 V N -0.726 119.162 119.914 -0.044 0.000 2.302 464 V HA -0.153 3.967 4.120 0.000 0.000 0.243 464 V C 2.529 178.619 176.094 -0.006 0.000 1.036 464 V CA 1.656 63.944 62.300 -0.021 0.000 1.020 464 V CB -0.548 31.267 31.823 -0.014 0.000 0.657 464 V HN 0.321 nan 8.190 nan 0.000 0.453 465 V N 0.616 120.484 119.914 -0.078 0.000 2.453 465 V HA -0.306 3.814 4.120 0.000 0.000 0.252 465 V C 2.618 178.714 176.094 0.003 0.000 1.068 465 V CA 2.157 64.401 62.300 -0.093 0.000 1.070 465 V CB -1.069 30.445 31.823 -0.515 0.000 0.664 465 V HN 0.565 nan 8.190 nan 0.000 0.461 466 A N 0.223 123.027 122.820 -0.027 0.000 1.874 466 A HA 0.036 4.356 4.320 0.000 0.000 0.214 466 A C 2.439 180.045 177.584 0.037 0.000 1.189 466 A CA 1.535 53.574 52.037 0.002 0.000 0.615 466 A CB -1.120 17.870 19.000 -0.016 0.000 0.830 466 A HN 0.501 nan 8.150 nan 0.000 0.443 467 G N -0.265 108.551 108.800 0.028 0.000 2.422 467 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 467 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 467 G C 1.691 176.627 174.900 0.060 0.000 1.146 467 G CA 1.226 46.346 45.100 0.033 0.000 0.769 467 G HN 0.547 nan 8.290 nan 0.000 0.547 468 K N -0.306 120.143 120.400 0.082 0.000 2.001 468 K HA 0.023 4.343 4.320 0.000 0.000 0.208 468 K C 2.574 179.348 176.600 0.290 0.000 1.048 468 K CA 0.986 57.351 56.287 0.130 0.000 0.932 468 K CB -0.288 32.234 32.500 0.037 0.000 0.715 468 K HN 0.163 nan 8.250 nan 0.000 0.437 469 V N 1.262 121.340 119.914 0.273 0.000 2.594 469 V HA -0.216 3.904 4.120 0.000 0.000 0.253 469 V C 2.224 178.442 176.094 0.206 0.000 1.069 469 V CA 1.512 63.977 62.300 0.276 0.000 1.082 469 V CB -0.470 31.429 31.823 0.127 0.000 0.680 469 V HN 0.272 nan 8.190 nan 0.000 0.469 470 R N 0.030 120.610 120.500 0.133 0.000 2.057 470 R HA -0.086 4.254 4.340 0.000 0.000 0.229 470 R C 2.109 178.459 176.300 0.083 0.000 1.136 470 R CA 1.357 57.510 56.100 0.089 0.000 0.952 470 R CB -0.133 30.200 30.300 0.056 0.000 0.848 470 R HN 0.571 nan 8.270 nan 0.000 0.430 471 E N 0.581 120.825 120.200 0.074 0.000 2.516 471 E HA -0.030 4.320 4.350 0.000 0.000 0.199 471 E C 0.429 177.047 176.600 0.031 0.000 1.069 471 E CA -0.168 56.256 56.400 0.039 0.000 0.876 471 E CB 0.231 29.941 29.700 0.016 0.000 0.843 471 E HN 0.078 nan 8.360 nan 0.000 0.530 472 S N -0.573 115.185 115.700 0.096 0.000 2.587 472 S HA 0.039 4.509 4.470 0.000 0.000 0.260 472 S C 1.053 175.670 174.600 0.028 0.000 1.353 472 S CA -0.061 58.184 58.200 0.074 0.000 0.995 472 S CB 1.192 64.614 63.200 0.371 0.000 0.912 472 S HN 0.045 nan 8.310 nan 0.000 0.568 473 S N 0.043 115.732 115.700 -0.018 0.000 2.830 473 S HA 0.176 4.646 4.470 0.000 0.000 0.249 473 S C -0.354 174.270 174.600 0.040 0.000 1.084 473 S CA -0.198 58.001 58.200 -0.001 0.000 0.852 473 S CB 0.014 63.189 63.200 -0.042 0.000 0.802 473 S HN 0.873 nan 8.310 nan 0.000 0.481 474 D N 2.456 122.888 120.400 0.052 0.000 2.338 474 D HA 0.148 4.788 4.640 0.000 0.000 0.255 474 D C 0.906 177.317 176.300 0.186 0.000 1.237 474 D CA 0.138 54.206 54.000 0.115 0.000 0.883 474 D CB 0.624 41.502 40.800 0.130 0.000 1.087 474 D HN -0.115 nan 8.370 nan 0.000 0.485 475 K N 2.771 123.261 120.400 0.150 0.000 2.520 475 K HA -0.128 4.192 4.320 0.000 0.000 0.197 475 K C 0.739 177.455 176.600 0.193 0.000 1.044 475 K CA 0.804 57.184 56.287 0.156 0.000 0.938 475 K CB 0.026 32.603 32.500 0.128 0.000 0.767 475 K HN 0.476 nan 8.250 nan 0.000 0.481 476 A N 0.255 123.220 122.820 0.242 0.000 2.564 476 A HA 0.154 4.474 4.320 0.000 0.000 0.279 476 A C -0.186 177.561 177.584 0.270 0.000 1.232 476 A CA -0.573 51.619 52.037 0.259 0.000 0.950 476 A CB 0.015 19.257 19.000 0.404 0.000 1.138 476 A HN 0.173 nan 8.150 nan 0.000 0.526 477 F N 0.605 120.635 119.950 0.133 0.000 2.410 477 F HA 0.640 5.167 4.527 0.000 0.000 0.349 477 F C 0.532 176.429 175.800 0.160 0.000 1.117 477 F CA 0.156 58.252 58.000 0.160 0.000 1.104 477 F CB 0.899 39.985 39.000 0.144 0.000 1.122 477 F HN 0.143 nan 8.300 nan 0.000 0.483 478 G N 4.513 112.952 108.800 -0.602 0.000 3.039 478 G HA2 0.426 4.386 3.960 0.000 0.000 0.202 478 G HA3 0.426 4.386 3.960 0.000 0.000 0.202 478 G C -2.094 172.519 174.900 -0.479 0.000 1.151 478 G CA -0.620 44.196 45.100 -0.472 0.000 0.836 478 G HN 0.613 nan 8.290 nan 0.000 0.598 479 F N 1.047 120.684 119.950 -0.522 0.000 2.561 479 F HA 0.648 5.175 4.527 0.000 0.000 0.313 479 F C -1.133 174.308 175.800 -0.599 0.000 1.126 479 F CA -1.096 56.467 58.000 -0.728 0.000 0.918 479 F CB 2.281 40.830 39.000 -0.752 0.000 1.199 479 F HN 0.360 nan 8.300 nan 0.000 0.444 480 N N 4.651 122.544 118.700 -1.344 0.000 2.527 480 N HA 0.410 5.150 4.740 0.000 0.000 0.236 480 N C 0.425 175.273 175.510 -1.103 0.000 0.999 480 N CA 0.262 52.672 53.050 -1.066 0.000 0.935 480 N CB 1.583 39.321 38.487 -1.249 0.000 1.132 480 N HN 0.753 nan 8.380 nan 0.000 0.511 481 A N 2.774 125.213 122.820 -0.635 0.000 2.070 481 A HA -0.180 4.140 4.320 0.000 0.000 0.220 481 A C 1.894 179.329 177.584 -0.249 0.000 1.159 481 A CA 1.228 53.095 52.037 -0.283 0.000 0.656 481 A CB -0.408 18.613 19.000 0.035 0.000 0.800 481 A HN 0.707 nan 8.150 nan 0.000 0.453 482 Q N 0.273 119.907 119.800 -0.277 0.000 2.079 482 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 482 Q C 2.006 177.896 176.000 -0.183 0.000 0.974 482 Q CA 2.777 58.468 55.803 -0.186 0.000 0.840 482 Q CB -0.474 28.166 28.738 -0.163 0.000 0.898 482 Q HN 0.675 nan 8.270 nan 0.000 0.430 483 T N -4.313 110.078 114.554 -0.271 0.000 2.971 483 T HA 0.239 4.589 4.350 0.000 0.000 0.252 483 T C 0.170 174.712 174.700 -0.262 0.000 1.022 483 T CA 0.425 62.400 62.100 -0.208 0.000 0.980 483 T CB 0.084 68.858 68.868 -0.158 0.000 1.044 483 T HN 0.420 nan 8.240 nan 0.000 0.501 484 E N 1.399 121.306 120.200 -0.488 0.000 2.596 484 E HA -0.138 4.212 4.350 0.000 0.000 0.272 484 E C -0.476 175.798 176.600 -0.543 0.000 1.039 484 E CA 0.612 56.672 56.400 -0.566 0.000 0.804 484 E CB -1.145 28.477 29.700 -0.130 0.000 1.373 484 E HN 0.947 nan 8.360 nan 0.000 0.404 485 E N -0.665 119.109 120.200 -0.711 0.000 2.312 485 E HA 0.488 4.838 4.350 0.000 0.000 0.267 485 E C -0.735 175.578 176.600 -0.479 0.000 0.894 485 E CA -0.929 55.270 56.400 -0.335 0.000 0.773 485 E CB 1.082 30.763 29.700 -0.031 0.000 1.241 485 E HN 0.080 nan 8.360 nan 0.000 0.432 486 Y N 0.430 120.723 120.300 -0.012 0.000 2.354 486 Y HA 0.645 5.195 4.550 0.000 0.000 0.322 486 Y C 1.118 177.223 175.900 0.342 0.000 1.253 486 Y CA 0.807 58.920 58.100 0.022 0.000 1.272 486 Y CB 1.979 40.565 38.460 0.210 0.000 1.255 486 Y HN 0.917 nan 8.280 nan 0.000 0.500 487 G N 0.261 109.371 108.800 0.516 0.000 2.455 487 G HA2 -0.047 3.914 3.960 0.000 0.000 0.223 487 G HA3 -0.047 3.914 3.960 0.000 0.000 0.223 487 G C -1.838 173.414 174.900 0.586 0.000 1.226 487 G CA -0.865 44.670 45.100 0.725 0.000 0.948 487 G HN 0.456 nan 8.290 nan 0.000 0.478 488 D N 0.925 121.537 120.400 0.353 0.000 2.441 488 D HA 0.324 4.964 4.640 0.000 0.000 0.221 488 D C 1.566 178.088 176.300 0.370 0.000 1.156 488 D CA -0.581 53.584 54.000 0.276 0.000 0.896 488 D CB 1.230 42.109 40.800 0.132 0.000 1.028 488 D HN 0.239 nan 8.370 nan 0.000 0.509 489 M N 3.631 123.424 119.600 0.323 0.000 2.192 489 M HA -0.195 4.285 4.480 0.000 0.000 0.259 489 M C 0.998 177.366 176.300 0.112 0.000 1.071 489 M CA 1.452 56.861 55.300 0.183 0.000 1.082 489 M CB -0.340 32.191 32.600 -0.115 0.000 1.373 489 M HN 0.391 nan 8.290 nan 0.000 0.408 490 F N -0.108 119.922 119.950 0.133 0.000 2.098 490 F HA -0.139 4.388 4.527 0.000 0.000 0.294 490 F C 2.168 177.997 175.800 0.048 0.000 1.107 490 F CA 1.468 59.513 58.000 0.076 0.000 1.234 490 F CB -0.673 38.357 39.000 0.050 0.000 1.002 490 F HN 0.065 nan 8.300 nan 0.000 0.472 491 K N -0.719 119.797 120.400 0.194 0.000 2.147 491 K HA -0.168 4.152 4.320 0.000 0.000 0.205 491 K C 1.987 178.570 176.600 -0.028 0.000 1.049 491 K CA 1.283 57.577 56.287 0.011 0.000 0.936 491 K CB -0.633 31.788 32.500 -0.132 0.000 0.722 491 K HN 0.216 nan 8.250 nan 0.000 0.446 492 F N 0.523 120.497 119.950 0.040 0.000 2.293 492 F HA -0.045 4.482 4.527 0.000 0.000 0.300 492 F C 1.761 177.554 175.800 -0.013 0.000 1.086 492 F CA 1.451 59.445 58.000 -0.011 0.000 1.375 492 F CB -0.254 38.711 39.000 -0.059 0.000 1.045 492 F HN 0.313 nan 8.300 nan 0.000 0.516 493 G N -0.393 108.520 108.800 0.189 0.000 2.144 493 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 493 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 493 G C -0.126 174.810 174.900 0.060 0.000 0.988 493 G CA 0.062 45.229 45.100 0.112 0.000 0.659 493 G HN 0.140 nan 8.290 nan 0.000 0.522 494 V N 2.389 122.325 119.914 0.036 0.000 2.258 494 V HA 0.583 4.703 4.120 0.000 0.000 0.258 494 V C 0.688 176.712 176.094 -0.116 0.000 1.121 494 V CA 0.143 62.411 62.300 -0.054 0.000 0.942 494 V CB -0.043 31.714 31.823 -0.110 0.000 1.170 494 V HN 0.575 nan 8.190 nan 0.000 0.487 495 I N -0.086 120.437 120.570 -0.078 0.000 3.002 495 I HA 0.839 5.009 4.170 0.000 0.000 0.310 495 I C -0.987 175.098 176.117 -0.053 0.000 1.087 495 I CA -0.711 60.529 61.300 -0.099 0.000 1.017 495 I CB 2.759 40.764 38.000 0.007 0.000 1.226 495 I HN 0.121 nan 8.210 nan 0.000 0.443 496 D N 2.613 122.986 120.400 -0.045 0.000 2.964 496 D HA 0.367 5.007 4.640 0.000 0.000 0.234 496 D C -2.798 173.506 176.300 0.007 0.000 1.223 496 D CA -1.014 52.974 54.000 -0.020 0.000 0.889 496 D CB 2.862 43.642 40.800 -0.034 0.000 1.609 496 D HN 0.283 nan 8.370 nan 0.000 0.523 497 P HA 0.040 nan 4.420 nan 0.000 0.260 497 P C 0.399 177.713 177.300 0.022 0.000 1.185 497 P CA 0.065 63.180 63.100 0.025 0.000 0.763 497 P CB 0.582 32.293 31.700 0.018 0.000 0.776 498 A N 4.956 127.796 122.820 0.034 0.000 2.125 498 A HA -0.198 4.122 4.320 0.000 0.000 0.219 498 A C 1.997 179.595 177.584 0.022 0.000 1.156 498 A CA 1.225 53.281 52.037 0.031 0.000 0.671 498 A CB -0.839 18.188 19.000 0.045 0.000 0.794 498 A HN 0.491 nan 8.150 nan 0.000 0.459 499 K N -0.237 120.175 120.400 0.020 0.000 2.288 499 K HA -0.002 4.318 4.320 0.000 0.000 0.201 499 K C 1.376 177.982 176.600 0.011 0.000 1.048 499 K CA 1.258 57.555 56.287 0.015 0.000 0.956 499 K CB -0.024 32.485 32.500 0.015 0.000 0.746 499 K HN 0.334 nan 8.250 nan 0.000 0.461 500 V N 0.270 120.189 119.914 0.009 0.000 2.825 500 V HA -0.094 4.026 4.120 0.000 0.000 0.246 500 V C 1.995 178.090 176.094 0.002 0.000 1.068 500 V CA 0.641 62.943 62.300 0.005 0.000 1.088 500 V CB 0.652 32.476 31.823 0.002 0.000 0.733 500 V HN 0.012 nan 8.190 nan 0.000 0.468 501 V N 0.367 120.283 119.914 0.003 0.000 3.141 501 V HA -0.111 4.009 4.120 0.000 0.000 0.265 501 V C 2.352 178.449 176.094 0.004 0.000 1.126 501 V CA 1.844 64.144 62.300 -0.000 0.000 1.141 501 V CB -0.705 31.116 31.823 -0.002 0.000 0.743 501 V HN 0.467 nan 8.190 nan 0.000 0.492 502 R N -0.431 120.073 120.500 0.008 0.000 2.123 502 R HA -0.039 4.301 4.340 0.000 0.000 0.209 502 R C 2.327 178.631 176.300 0.007 0.000 1.078 502 R CA 1.280 57.386 56.100 0.009 0.000 1.028 502 R CB -0.128 30.179 30.300 0.013 0.000 0.939 502 R HN 0.435 nan 8.270 nan 0.000 0.463 503 T N 1.109 115.667 114.554 0.006 0.000 2.777 503 T HA -0.062 4.289 4.350 0.000 0.000 0.266 503 T C 1.803 176.505 174.700 0.003 0.000 1.040 503 T CA 1.292 63.395 62.100 0.005 0.000 1.141 503 T CB -0.238 68.633 68.868 0.005 0.000 0.868 503 T HN 0.395 nan 8.240 nan 0.000 0.444 504 A N 1.588 124.409 122.820 0.002 0.000 1.865 504 A HA -0.082 4.238 4.320 0.000 0.000 0.217 504 A C 2.250 179.835 177.584 0.001 0.000 1.191 504 A CA 1.636 53.673 52.037 0.001 0.000 0.623 504 A CB -0.934 18.065 19.000 -0.001 0.000 0.826 504 A HN 0.433 nan 8.150 nan 0.000 0.444 505 L N -0.018 121.207 121.223 0.002 0.000 2.083 505 L HA -0.142 4.198 4.340 0.000 0.000 0.209 505 L C 2.142 179.014 176.870 0.004 0.000 1.083 505 L CA 2.375 57.217 54.840 0.003 0.000 0.752 505 L CB -0.554 41.508 42.059 0.005 0.000 0.899 505 L HN 0.533 nan 8.230 nan 0.000 0.433 506 E N -0.671 119.532 120.200 0.005 0.000 2.046 506 E HA -0.186 4.164 4.350 0.000 0.000 0.190 506 E C 1.782 178.385 176.600 0.004 0.000 0.982 506 E CA 1.187 57.590 56.400 0.005 0.000 0.800 506 E CB -0.199 29.504 29.700 0.005 0.000 0.756 506 E HN 0.514 nan 8.360 nan 0.000 0.449 507 D N 0.808 121.210 120.400 0.003 0.000 2.123 507 D HA -0.148 4.492 4.640 0.000 0.000 0.196 507 D C 1.860 178.162 176.300 0.002 0.000 0.992 507 D CA 1.313 55.315 54.000 0.002 0.000 0.833 507 D CB -0.230 40.571 40.800 0.002 0.000 0.954 507 D HN 0.147 nan 8.370 nan 0.000 0.455 508 A N 1.132 123.953 122.820 0.002 0.000 1.845 508 A HA -0.056 4.264 4.320 0.000 0.000 0.215 508 A C 2.323 179.909 177.584 0.003 0.000 1.195 508 A CA 2.410 54.449 52.037 0.002 0.000 0.616 508 A CB -0.963 18.037 19.000 0.001 0.000 0.832 508 A HN 0.230 nan 8.150 nan 0.000 0.443 509 A N -0.700 122.123 122.820 0.004 0.000 2.131 509 A HA -0.066 4.254 4.320 0.000 0.000 0.220 509 A C 2.377 179.964 177.584 0.005 0.000 1.158 509 A CA 2.100 54.140 52.037 0.005 0.000 0.665 509 A CB -0.790 18.213 19.000 0.005 0.000 0.795 509 A HN 0.653 nan 8.150 nan 0.000 0.460 510 S N -0.211 115.491 115.700 0.004 0.000 2.355 510 S HA -0.140 4.330 4.470 0.000 0.000 0.222 510 S C 1.999 176.602 174.600 0.005 0.000 1.031 510 S CA 2.089 60.292 58.200 0.004 0.000 0.993 510 S CB -0.683 62.519 63.200 0.003 0.000 0.859 510 S HN 0.910 nan 8.310 nan 0.000 0.453 511 V N 0.249 120.165 119.914 0.004 0.000 2.446 511 V HA 0.323 4.443 4.120 0.000 0.000 0.244 511 V C 2.698 178.796 176.094 0.007 0.000 1.039 511 V CA 1.213 63.516 62.300 0.005 0.000 1.045 511 V CB -1.722 30.104 31.823 0.004 0.000 0.681 511 V HN 0.490 nan 8.190 nan 0.000 0.459 512 A N 1.498 124.322 122.820 0.006 0.000 2.042 512 A HA -0.071 4.249 4.320 0.000 0.000 0.222 512 A C 2.285 179.874 177.584 0.008 0.000 1.167 512 A CA 2.267 54.308 52.037 0.007 0.000 0.649 512 A CB -1.383 17.621 19.000 0.006 0.000 0.809 512 A HN 0.738 nan 8.150 nan 0.000 0.457 513 G N -0.674 108.130 108.800 0.008 0.000 2.396 513 G HA2 0.008 3.968 3.960 0.000 0.000 0.214 513 G HA3 0.008 3.968 3.960 0.000 0.000 0.214 513 G C 1.524 176.430 174.900 0.010 0.000 1.166 513 G CA 0.725 45.830 45.100 0.009 0.000 0.793 513 G HN 0.419 nan 8.290 nan 0.000 0.533 514 L N 0.053 121.282 121.223 0.010 0.000 1.994 514 L HA -0.015 4.325 4.340 0.000 0.000 0.208 514 L C 2.933 179.812 176.870 0.014 0.000 1.071 514 L CA 0.705 55.552 54.840 0.011 0.000 0.745 514 L CB -0.536 41.528 42.059 0.009 0.000 0.892 514 L HN 0.166 nan 8.230 nan 0.000 0.431 515 L N -0.211 121.020 121.223 0.013 0.000 1.970 515 L HA -0.279 4.061 4.340 0.000 0.000 0.212 515 L C 2.558 179.439 176.870 0.018 0.000 1.071 515 L CA 1.587 56.437 54.840 0.017 0.000 0.751 515 L CB -0.502 41.566 42.059 0.015 0.000 0.889 515 L HN 0.238 nan 8.230 nan 0.000 0.432 516 I N -0.060 120.519 120.570 0.015 0.000 2.399 516 I HA -0.253 3.917 4.170 0.000 0.000 0.254 516 I C 1.707 177.835 176.117 0.018 0.000 1.146 516 I CA 1.778 63.087 61.300 0.016 0.000 1.412 516 I CB -0.365 37.642 38.000 0.013 0.000 1.076 516 I HN 0.445 nan 8.210 nan 0.000 0.432 517 T N -3.402 111.163 114.554 0.019 0.000 3.258 517 T HA 0.183 4.533 4.350 0.000 0.000 0.263 517 T C 0.381 175.096 174.700 0.026 0.000 0.983 517 T CA -0.360 61.752 62.100 0.021 0.000 0.907 517 T CB -0.250 68.628 68.868 0.018 0.000 1.096 517 T HN -0.094 nan 8.240 nan 0.000 0.556 518 T N 2.094 116.665 114.554 0.028 0.000 2.795 518 T HA 0.348 4.698 4.350 0.000 0.000 0.282 518 T C 0.556 175.282 174.700 0.044 0.000 0.980 518 T CA -0.557 61.562 62.100 0.033 0.000 1.012 518 T CB 1.627 70.513 68.868 0.030 0.000 0.936 518 T HN 0.122 nan 8.240 nan 0.000 0.457 519 E N 1.071 121.305 120.200 0.057 0.000 2.413 519 E HA 0.360 4.710 4.350 0.000 0.000 0.203 519 E C 0.230 176.898 176.600 0.113 0.000 0.957 519 E CA 0.102 56.556 56.400 0.090 0.000 0.950 519 E CB 0.983 30.747 29.700 0.107 0.000 0.957 519 E HN 0.710 nan 8.360 nan 0.000 0.497 520 A N 0.667 123.517 122.820 0.050 0.000 2.574 520 A HA 0.739 5.059 4.320 0.000 0.000 0.297 520 A C -0.972 176.571 177.584 -0.068 0.000 1.062 520 A CA -0.615 51.380 52.037 -0.070 0.000 0.686 520 A CB 1.223 20.160 19.000 -0.106 0.000 1.285 520 A HN 0.010 nan 8.150 nan 0.000 0.403 521 M N 1.674 121.224 119.600 -0.084 0.000 2.464 521 M HA 0.589 5.069 4.480 0.000 0.000 0.308 521 M C -1.219 175.116 176.300 0.058 0.000 1.127 521 M CA -0.179 55.153 55.300 0.054 0.000 0.913 521 M CB 2.211 34.967 32.600 0.261 0.000 1.689 521 M HN 0.524 nan 8.290 nan 0.000 0.445 522 I N 2.034 122.595 120.570 -0.014 0.000 2.439 522 I HA 0.672 4.842 4.170 0.000 0.000 0.283 522 I C -0.537 175.492 176.117 -0.146 0.000 1.023 522 I CA -0.446 60.829 61.300 -0.041 0.000 1.100 522 I CB 1.639 39.611 38.000 -0.047 0.000 1.238 522 I HN 0.802 nan 8.210 nan 0.000 0.445 523 A N 4.794 127.484 122.820 -0.217 0.000 2.384 523 A HA 0.706 5.026 4.320 0.000 0.000 0.312 523 A C -0.565 176.928 177.584 -0.152 0.000 1.113 523 A CA -0.601 51.223 52.037 -0.355 0.000 0.779 523 A CB 1.376 19.837 19.000 -0.898 0.000 1.307 523 A HN 0.649 nan 8.150 nan 0.000 0.436 524 E N 0.904 121.028 120.200 -0.127 0.000 2.390 524 E HA 0.224 4.574 4.350 0.000 0.000 0.261 524 E C -0.246 176.338 176.600 -0.027 0.000 1.076 524 E CA -0.063 56.303 56.400 -0.057 0.000 0.905 524 E CB 0.541 30.211 29.700 -0.051 0.000 0.984 524 E HN 0.376 nan 8.360 nan 0.000 0.427 525 K N 3.552 123.953 120.400 0.001 0.000 2.174 525 K HA 0.266 4.587 4.320 0.000 0.000 0.275 525 K C -1.870 174.737 176.600 0.012 0.000 1.015 525 K CA -1.482 54.817 56.287 0.021 0.000 0.933 525 K CB 0.537 33.053 32.500 0.027 0.000 1.025 525 K HN 0.562 nan 8.250 nan 0.000 0.463 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.108 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726