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 2be5_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N -0.319 120.905 121.223 0.001 0.000 2.588 2 L HA 0.645 4.985 4.340 -0.000 0.000 0.194 2 L C 0.993 177.866 176.870 0.005 0.000 1.070 2 L CA 0.855 55.697 54.840 0.003 0.000 0.852 2 L CB -1.105 40.956 42.059 0.002 0.000 1.199 2 L HN 0.787 nan 8.230 nan 0.000 0.486 3 D N 0.310 120.713 120.400 0.004 0.000 2.296 3 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 3 D C 1.955 178.260 176.300 0.008 0.000 1.162 3 D CA 1.542 55.546 54.000 0.006 0.000 0.956 3 D CB 0.132 40.936 40.800 0.006 0.000 1.011 3 D HN 0.170 nan 8.370 nan 0.000 0.404 4 S N -1.031 114.674 115.700 0.008 0.000 2.414 4 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 4 S C 1.737 176.343 174.600 0.010 0.000 1.022 4 S CA 0.682 58.889 58.200 0.011 0.000 0.958 4 S CB -0.094 63.113 63.200 0.012 0.000 0.797 4 S HN 0.106 nan 8.310 nan 0.000 0.493 5 K N 0.809 121.212 120.400 0.006 0.000 2.186 5 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 5 K C 1.828 178.431 176.600 0.004 0.000 1.052 5 K CA 0.302 56.590 56.287 0.002 0.000 0.965 5 K CB -0.162 32.336 32.500 -0.003 0.000 0.746 5 K HN 0.164 nan 8.250 nan 0.000 0.457 6 L N 1.607 122.833 121.223 0.005 0.000 2.141 6 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 6 L C 0.674 177.551 176.870 0.011 0.000 1.094 6 L CA 1.584 56.428 54.840 0.007 0.000 0.763 6 L CB -0.368 41.695 42.059 0.006 0.000 0.908 6 L HN -0.073 nan 8.230 nan 0.000 0.437 7 K N 1.054 121.462 120.400 0.013 0.000 2.081 7 K HA 0.331 4.651 4.320 -0.000 0.000 0.230 7 K C -0.765 175.848 176.600 0.020 0.000 1.199 7 K CA 0.334 56.631 56.287 0.018 0.000 1.130 7 K CB -0.514 31.997 32.500 0.019 0.000 1.386 7 K HN 0.364 nan 8.250 nan 0.000 0.280 8 A N 4.197 127.029 122.820 0.021 0.000 2.469 8 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 8 A C -2.675 174.930 177.584 0.034 0.000 1.098 8 A CA -1.794 50.256 52.037 0.022 0.000 0.737 8 A CB 1.007 20.014 19.000 0.012 0.000 1.312 8 A HN 0.453 nan 8.150 nan 0.000 0.414 9 P HA 0.095 nan 4.420 nan 0.000 0.253 9 P C -0.487 176.871 177.300 0.097 0.000 1.170 9 P CA 0.356 63.497 63.100 0.069 0.000 0.806 9 P CB 0.096 31.838 31.700 0.071 0.000 0.775 10 V N 6.314 126.276 119.914 0.081 0.000 2.364 10 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 10 V C 0.472 176.634 176.094 0.112 0.000 1.075 10 V CA 0.009 62.358 62.300 0.081 0.000 1.033 10 V CB -1.219 30.628 31.823 0.040 0.000 1.116 10 V HN 0.396 nan 8.190 nan 0.000 0.488 11 F N 5.809 125.756 119.950 -0.005 0.000 2.462 11 F HA 0.376 4.903 4.527 -0.000 0.000 0.360 11 F C 0.938 176.748 175.800 0.017 0.000 1.134 11 F CA -0.234 57.766 58.000 -0.000 0.000 1.148 11 F CB 0.632 39.618 39.000 -0.024 0.000 1.147 11 F HN 0.542 nan 8.300 nan 0.000 0.550 12 T N 3.812 118.168 114.554 -0.329 0.000 2.823 12 T HA 0.779 5.129 4.350 -0.000 0.000 0.279 12 T C -0.850 173.674 174.700 -0.294 0.000 0.998 12 T CA -0.717 61.262 62.100 -0.203 0.000 0.994 12 T CB 1.425 70.218 68.868 -0.124 0.000 0.960 12 T HN 0.258 nan 8.240 nan 0.000 0.448 13 V N 3.304 123.146 119.914 -0.120 0.000 2.769 13 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 13 V C -0.046 175.981 176.094 -0.112 0.000 1.061 13 V CA -1.096 61.170 62.300 -0.056 0.000 0.931 13 V CB 2.042 33.962 31.823 0.163 0.000 1.010 13 V HN 0.959 nan 8.190 nan 0.000 0.433 14 R N 1.274 121.631 120.500 -0.239 0.000 2.518 14 R HA 0.612 4.952 4.340 -0.000 0.000 0.296 14 R C -1.227 174.852 176.300 -0.369 0.000 1.080 14 R CA -0.173 55.778 56.100 -0.247 0.000 0.922 14 R CB 1.862 32.018 30.300 -0.240 0.000 1.184 14 R HN 0.831 nan 8.270 nan 0.000 0.445 15 T N 2.442 116.856 114.554 -0.233 0.000 2.928 15 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 15 T C -1.390 173.241 174.700 -0.116 0.000 1.000 15 T CA -0.660 61.292 62.100 -0.248 0.000 0.989 15 T CB 1.249 70.012 68.868 -0.174 0.000 1.005 15 T HN 0.348 nan 8.240 nan 0.000 0.442 16 Q N 3.006 122.756 119.800 -0.082 0.000 2.348 16 Q HA 0.570 4.910 4.340 -0.000 0.000 0.265 16 Q C 0.785 176.791 176.000 0.010 0.000 0.998 16 Q CA -0.244 55.553 55.803 -0.009 0.000 0.831 16 Q CB 1.335 30.095 28.738 0.036 0.000 1.251 16 Q HN 1.248 nan 8.270 nan 0.000 0.456 17 G N 2.651 111.458 108.800 0.011 0.000 2.645 17 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.246 17 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.246 17 G C 0.093 175.005 174.900 0.020 0.000 1.322 17 G CA -0.023 45.090 45.100 0.022 0.000 0.898 17 G HN 0.658 nan 8.290 nan 0.000 0.573 18 R N -0.073 120.447 120.500 0.033 0.000 2.362 18 R HA 0.284 4.624 4.340 -0.000 0.000 0.227 18 R C 1.840 178.172 176.300 0.054 0.000 0.905 18 R CA 0.691 56.814 56.100 0.038 0.000 1.067 18 R CB 0.358 30.681 30.300 0.038 0.000 1.078 18 R HN 0.453 nan 8.270 nan 0.000 0.516 19 E N -0.098 120.143 120.200 0.068 0.000 2.065 19 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 19 E C -0.416 176.238 176.600 0.090 0.000 0.960 19 E CA 0.808 57.277 56.400 0.115 0.000 0.824 19 E CB 0.115 29.904 29.700 0.149 0.000 0.793 19 E HN 0.172 nan 8.360 nan 0.000 0.459 20 Y N -0.530 119.667 120.300 -0.170 0.000 2.361 20 Y HA 0.566 5.116 4.550 -0.000 0.000 0.332 20 Y C -0.236 175.417 175.900 -0.412 0.000 1.101 20 Y CA -0.501 57.342 58.100 -0.427 0.000 1.137 20 Y CB 1.641 39.856 38.460 -0.408 0.000 1.207 20 Y HN 0.026 nan 8.280 nan 0.000 0.463 21 G N 5.533 113.616 108.800 -1.195 0.000 2.267 21 G HA2 0.207 4.167 3.960 -0.000 0.000 0.285 21 G HA3 0.207 4.167 3.960 -0.000 0.000 0.285 21 G C -1.818 172.011 174.900 -1.785 0.000 1.323 21 G CA -0.719 43.618 45.100 -1.272 0.000 1.306 21 G HN 0.612 nan 8.290 nan 0.000 0.617 22 E N 0.794 120.053 120.200 -1.569 0.000 2.313 22 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 22 E C -1.099 174.846 176.600 -1.093 0.000 1.038 22 E CA -0.305 55.413 56.400 -1.137 0.000 0.863 22 E CB 1.696 30.988 29.700 -0.680 0.000 1.060 22 E HN 0.298 nan 8.360 nan 0.000 0.402 23 F N 0.851 120.620 119.950 -0.300 0.000 2.671 23 F HA 0.238 4.765 4.527 -0.000 0.000 0.332 23 F C -0.382 175.204 175.800 -0.358 0.000 1.189 23 F CA -0.819 56.952 58.000 -0.383 0.000 0.988 23 F CB 1.105 39.932 39.000 -0.289 0.000 1.258 23 F HN 0.063 nan 8.300 nan 0.000 0.471 24 V N 4.401 124.164 119.914 -0.251 0.000 2.612 24 V HA 0.657 4.777 4.120 -0.000 0.000 0.301 24 V C -0.710 175.244 176.094 -0.234 0.000 1.046 24 V CA -0.830 61.364 62.300 -0.177 0.000 0.946 24 V CB 2.152 33.900 31.823 -0.125 0.000 1.003 24 V HN 0.621 nan 8.190 nan 0.000 0.459 25 L N 4.569 125.745 121.223 -0.078 0.000 2.596 25 L HA 0.713 5.053 4.340 -0.000 0.000 0.265 25 L C -0.916 175.978 176.870 0.040 0.000 0.962 25 L CA 0.138 54.983 54.840 0.007 0.000 0.891 25 L CB 1.386 43.513 42.059 0.113 0.000 1.248 25 L HN 0.884 nan 8.230 nan 0.000 0.410 26 E N 4.905 125.129 120.200 0.040 0.000 2.423 26 E HA 0.621 4.971 4.350 -0.000 0.000 0.280 26 E C -3.220 173.406 176.600 0.043 0.000 1.030 26 E CA -1.905 54.522 56.400 0.045 0.000 0.812 26 E CB 2.172 31.892 29.700 0.034 0.000 1.313 26 E HN 0.272 nan 8.360 nan 0.000 0.456 27 P HA 0.521 nan 4.420 nan 0.000 0.278 27 P C -0.662 176.680 177.300 0.071 0.000 1.266 27 P CA -0.556 62.576 63.100 0.052 0.000 0.807 27 P CB 0.736 32.463 31.700 0.044 0.000 1.094 28 L N 0.018 121.296 121.223 0.092 0.000 2.393 28 L HA 0.398 4.738 4.340 -0.000 0.000 0.260 28 L C 0.906 177.870 176.870 0.158 0.000 1.002 28 L CA -1.020 53.909 54.840 0.148 0.000 0.818 28 L CB 1.943 44.103 42.059 0.169 0.000 1.369 28 L HN 0.313 nan 8.230 nan 0.000 0.412 29 E N 1.050 121.395 120.200 0.241 0.000 4.472 29 E HA 0.019 4.369 4.350 -0.000 0.000 0.578 29 E C -0.105 176.479 176.600 -0.027 0.000 0.804 29 E CA 0.152 56.612 56.400 0.100 0.000 3.893 29 E CB 0.260 30.018 29.700 0.097 0.000 2.177 29 E HN 0.365 nan 8.360 nan 0.000 0.334 30 R N -0.790 119.598 120.500 -0.186 0.000 2.229 30 R HA 0.352 4.692 4.340 -0.000 0.000 0.328 30 R C 0.138 176.259 176.300 -0.298 0.000 1.009 30 R CA 0.828 56.815 56.100 -0.189 0.000 0.864 30 R CB 0.484 30.686 30.300 -0.164 0.000 1.085 30 R HN 0.566 nan 8.270 nan 0.000 0.453 31 G N 3.948 112.664 108.800 -0.139 0.000 2.323 31 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 31 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 31 G C -0.103 174.756 174.900 -0.069 0.000 1.040 31 G CA 0.446 45.489 45.100 -0.095 0.000 0.942 31 G HN 0.569 nan 8.290 nan 0.000 0.506 32 F N -0.013 119.940 119.950 0.005 0.000 2.602 32 F HA 0.272 4.799 4.527 -0.000 0.000 0.284 32 F C 2.581 178.365 175.800 -0.028 0.000 1.111 32 F CA 0.666 58.660 58.000 -0.011 0.000 1.405 32 F CB -0.599 38.395 39.000 -0.010 0.000 1.121 32 F HN 0.215 nan 8.300 nan 0.000 0.603 33 G N 0.331 109.241 108.800 0.183 0.000 2.469 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G C 1.739 176.633 174.900 -0.011 0.000 1.136 33 G CA 1.609 46.758 45.100 0.082 0.000 0.759 33 G HN 0.241 nan 8.290 nan 0.000 0.562 34 V N 0.860 120.807 119.914 0.054 0.000 2.379 34 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 34 V C 3.070 179.148 176.094 -0.026 0.000 1.044 34 V CA 2.203 64.526 62.300 0.038 0.000 1.036 34 V CB -1.065 30.837 31.823 0.131 0.000 0.664 34 V HN 0.386 nan 8.190 nan 0.000 0.453 35 T N 0.651 115.249 114.554 0.074 0.000 2.881 35 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 35 T C 1.755 176.451 174.700 -0.007 0.000 1.068 35 T CA 1.483 63.644 62.100 0.101 0.000 1.131 35 T CB -0.203 68.860 68.868 0.325 0.000 0.871 35 T HN 0.324 nan 8.240 nan 0.000 0.479 36 L N 0.167 121.345 121.223 -0.074 0.000 2.189 36 L HA 0.303 4.643 4.340 -0.000 0.000 0.199 36 L C 3.080 179.796 176.870 -0.258 0.000 1.074 36 L CA 0.823 55.580 54.840 -0.138 0.000 0.783 36 L CB -1.034 40.957 42.059 -0.114 0.000 0.955 36 L HN 0.258 nan 8.230 nan 0.000 0.460 37 G N 0.151 108.665 108.800 -0.478 0.000 2.476 37 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 37 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 37 G C 1.321 175.640 174.900 -0.968 0.000 1.164 37 G CA 1.467 46.010 45.100 -0.930 0.000 0.768 37 G HN 0.333 nan 8.290 nan 0.000 0.560 38 N N 0.829 119.031 118.700 -0.830 0.000 2.043 38 N HA -0.067 4.673 4.740 -0.000 0.000 0.193 38 N C -0.342 175.162 175.510 -0.010 0.000 1.037 38 N CA 1.787 54.761 53.050 -0.127 0.000 0.851 38 N CB -0.269 38.259 38.487 0.069 0.000 1.027 38 N HN 0.236 nan 8.380 nan 0.000 0.422 39 P HA -0.122 nan 4.420 nan 0.000 0.215 39 P C 1.150 178.443 177.300 -0.012 0.000 1.157 39 P CA 1.064 64.155 63.100 -0.015 0.000 0.868 39 P CB 0.002 31.686 31.700 -0.027 0.000 0.788 40 L N -0.734 120.463 121.223 -0.043 0.000 2.043 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 40 L C 2.816 179.717 176.870 0.052 0.000 1.075 40 L CA 1.825 56.658 54.840 -0.013 0.000 0.752 40 L CB -0.850 41.189 42.059 -0.034 0.000 0.891 40 L HN -0.048 nan 8.230 nan 0.000 0.432 41 R N 0.802 121.361 120.500 0.099 0.000 2.082 41 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 41 R C 2.419 178.802 176.300 0.138 0.000 1.136 41 R CA 1.738 57.953 56.100 0.192 0.000 0.935 41 R CB -0.309 30.204 30.300 0.354 0.000 0.842 41 R HN 0.185 nan 8.270 nan 0.000 0.430 42 R N 0.062 120.629 120.500 0.112 0.000 2.139 42 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 42 R C 2.236 178.569 176.300 0.056 0.000 1.145 42 R CA 1.570 57.719 56.100 0.082 0.000 0.976 42 R CB -0.322 30.017 30.300 0.065 0.000 0.866 42 R HN 0.323 nan 8.270 nan 0.000 0.449 43 I N 0.735 121.327 120.570 0.037 0.000 2.193 43 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 43 I C 2.280 178.425 176.117 0.046 0.000 1.084 43 I CA 1.222 62.531 61.300 0.016 0.000 1.365 43 I CB -1.070 36.920 38.000 -0.015 0.000 1.064 43 I HN 0.166 nan 8.210 nan 0.000 0.410 44 L N 0.163 121.427 121.223 0.068 0.000 2.270 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.217 44 L C 2.341 179.277 176.870 0.110 0.000 1.107 44 L CA 1.230 56.127 54.840 0.095 0.000 0.772 44 L CB -0.381 41.757 42.059 0.131 0.000 0.902 44 L HN 0.262 nan 8.230 nan 0.000 0.439 45 L N -2.572 118.715 121.223 0.106 0.000 2.388 45 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 45 L C 2.538 179.475 176.870 0.111 0.000 1.061 45 L CA 0.755 55.664 54.840 0.115 0.000 0.834 45 L CB -0.262 41.863 42.059 0.111 0.000 1.029 45 L HN 0.143 nan 8.230 nan 0.000 0.473 46 S N -0.501 115.252 115.700 0.089 0.000 2.412 46 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 46 S C 2.004 176.640 174.600 0.060 0.000 1.048 46 S CA 0.980 59.229 58.200 0.081 0.000 0.954 46 S CB -0.070 63.168 63.200 0.064 0.000 0.840 46 S HN 0.329 nan 8.310 nan 0.000 0.503 47 S N 1.949 117.674 115.700 0.042 0.000 2.388 47 S HA 0.310 4.780 4.470 -0.000 0.000 0.223 47 S C 0.896 175.511 174.600 0.025 0.000 1.034 47 S CA 0.088 58.303 58.200 0.025 0.000 0.963 47 S CB -0.663 62.540 63.200 0.006 0.000 0.827 47 S HN 0.557 nan 8.310 nan 0.000 0.481 48 I N 4.080 124.673 120.570 0.038 0.000 2.775 48 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 48 I C -2.574 173.562 176.117 0.033 0.000 1.203 48 I CA -1.366 59.955 61.300 0.035 0.000 1.433 48 I CB 0.052 38.083 38.000 0.052 0.000 1.354 48 I HN 0.079 nan 8.210 nan 0.000 0.579 49 P HA 0.531 nan 4.420 nan 0.000 0.290 49 P C -0.329 176.978 177.300 0.012 0.000 1.283 49 P CA -0.293 62.799 63.100 -0.015 0.000 0.869 49 P CB 2.044 33.712 31.700 -0.052 0.000 1.100 50 G N -0.248 108.591 108.800 0.065 0.000 2.772 50 G HA2 0.653 4.613 3.960 -0.000 0.000 0.284 50 G HA3 0.653 4.613 3.960 -0.000 0.000 0.284 50 G C -1.453 173.606 174.900 0.265 0.000 1.217 50 G CA -0.444 44.719 45.100 0.105 0.000 0.831 50 G HN 0.655 nan 8.290 nan 0.000 0.523 51 T N -2.511 112.195 114.554 0.254 0.000 2.893 51 T HA 0.857 5.207 4.350 -0.000 0.000 0.293 51 T C -0.624 174.141 174.700 0.109 0.000 1.027 51 T CA 0.351 62.645 62.100 0.324 0.000 0.988 51 T CB 1.660 70.662 68.868 0.223 0.000 1.043 51 T HN 2.164 nan 8.240 nan 0.000 0.461 52 A N 2.471 125.254 122.820 -0.062 0.000 2.589 52 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 52 A C -0.676 176.749 177.584 -0.266 0.000 1.062 52 A CA -0.836 51.014 52.037 -0.311 0.000 0.686 52 A CB 1.465 20.038 19.000 -0.713 0.000 1.282 52 A HN 1.059 nan 8.150 nan 0.000 0.404 53 V N 2.370 122.166 119.914 -0.196 0.000 2.450 53 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 53 V C 1.131 177.115 176.094 -0.183 0.000 1.019 53 V CA 1.257 63.470 62.300 -0.146 0.000 1.062 53 V CB 0.248 32.012 31.823 -0.097 0.000 0.979 53 V HN 0.980 nan 8.190 nan 0.000 0.477 54 T N 2.122 116.577 114.554 -0.166 0.000 3.037 54 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 54 T C 0.614 175.254 174.700 -0.100 0.000 1.079 54 T CA 0.369 62.332 62.100 -0.228 0.000 1.067 54 T CB 0.298 69.019 68.868 -0.245 0.000 0.948 54 T HN 0.563 nan 8.240 nan 0.000 0.496 55 S N -0.088 115.596 115.700 -0.027 0.000 2.565 55 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 55 S C -1.691 172.942 174.600 0.055 0.000 1.144 55 S CA -0.673 57.552 58.200 0.042 0.000 0.849 55 S CB 1.755 64.984 63.200 0.048 0.000 1.103 55 S HN 0.037 nan 8.310 nan 0.000 0.455 56 V N 2.657 122.624 119.914 0.089 0.000 3.049 56 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 56 V C -1.807 174.401 176.094 0.190 0.000 1.148 56 V CA -0.723 61.649 62.300 0.120 0.000 0.990 56 V CB 2.047 33.924 31.823 0.090 0.000 1.039 56 V HN 0.879 nan 8.190 nan 0.000 0.430 57 Y N 4.027 124.348 120.300 0.035 0.000 2.344 57 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 57 Y C -0.886 175.029 175.900 0.025 0.000 1.067 57 Y CA -0.956 57.157 58.100 0.023 0.000 1.247 57 Y CB 0.963 39.434 38.460 0.018 0.000 1.113 57 Y HN 0.488 nan 8.280 nan 0.000 0.465 58 I N 5.465 125.866 120.570 -0.282 0.000 2.428 58 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 58 I C 1.285 177.013 176.117 -0.649 0.000 1.019 58 I CA 0.078 61.192 61.300 -0.310 0.000 1.351 58 I CB 1.502 39.407 38.000 -0.159 0.000 1.412 58 I HN 0.762 nan 8.210 nan 0.000 0.513 59 E N 2.935 122.830 120.200 -0.509 0.000 2.072 59 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 59 E C 0.571 176.970 176.600 -0.335 0.000 0.985 59 E CA 1.532 57.612 56.400 -0.533 0.000 0.801 59 E CB 0.255 29.829 29.700 -0.209 0.000 0.750 59 E HN 0.637 nan 8.360 nan 0.000 0.452 60 D N -0.175 120.106 120.400 -0.199 0.000 2.333 60 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 60 D C 0.010 176.251 176.300 -0.098 0.000 0.984 60 D CA 0.178 54.111 54.000 -0.111 0.000 0.873 60 D CB 0.527 41.289 40.800 -0.063 0.000 0.935 60 D HN -0.121 nan 8.370 nan 0.000 0.521 61 V N 1.445 121.278 119.914 -0.135 0.000 2.583 61 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 61 V C 0.825 176.864 176.094 -0.091 0.000 1.051 61 V CA 0.008 62.262 62.300 -0.077 0.000 1.010 61 V CB 1.598 33.383 31.823 -0.063 0.000 0.988 61 V HN 0.023 nan 8.190 nan 0.000 0.478 62 L N 4.038 125.232 121.223 -0.049 0.000 2.433 62 L HA 0.303 4.643 4.340 -0.000 0.000 0.200 62 L C 0.924 177.613 176.870 -0.302 0.000 1.059 62 L CA 0.908 55.635 54.840 -0.188 0.000 0.835 62 L CB -0.337 41.559 42.059 -0.272 0.000 1.076 62 L HN 0.648 nan 8.230 nan 0.000 0.481 63 H N -0.881 118.214 119.070 0.042 0.000 2.651 63 H HA 0.244 4.800 4.556 -0.000 0.000 0.353 63 H C -0.005 175.350 175.328 0.046 0.000 1.178 63 H CA -0.532 55.548 56.048 0.053 0.000 1.224 63 H CB 1.890 31.699 29.762 0.078 0.000 1.702 63 H HN 0.012 nan 8.280 nan 0.000 0.550 64 E N 1.354 121.639 120.200 0.141 0.000 2.268 64 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 64 E C 0.287 176.902 176.600 0.025 0.000 0.995 64 E CA 0.517 56.928 56.400 0.019 0.000 0.836 64 E CB 0.197 29.843 29.700 -0.090 0.000 0.763 64 E HN 0.478 nan 8.360 nan 0.000 0.491 65 F N 0.573 120.569 119.950 0.075 0.000 2.701 65 F HA 0.150 4.677 4.527 -0.000 0.000 0.295 65 F C 0.658 176.476 175.800 0.030 0.000 1.165 65 F CA -0.746 57.276 58.000 0.038 0.000 1.399 65 F CB 0.749 39.758 39.000 0.014 0.000 0.996 65 F HN -0.142 nan 8.300 nan 0.000 0.513 66 S N -0.289 115.553 115.700 0.236 0.000 2.713 66 S HA 0.413 4.883 4.470 -0.000 0.000 0.283 66 S C -0.100 174.567 174.600 0.113 0.000 1.161 66 S CA -0.375 57.915 58.200 0.150 0.000 0.999 66 S CB 1.666 64.943 63.200 0.129 0.000 1.039 66 S HN 0.155 nan 8.310 nan 0.000 0.548 67 T N 1.394 115.992 114.554 0.073 0.000 2.861 67 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 67 T C -1.163 173.556 174.700 0.031 0.000 1.003 67 T CA -0.660 61.471 62.100 0.051 0.000 0.977 67 T CB 0.191 69.084 68.868 0.041 0.000 0.996 67 T HN 0.304 nan 8.240 nan 0.000 0.448 68 I N 6.559 127.142 120.570 0.022 0.000 2.331 68 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 68 I C -2.146 173.975 176.117 0.006 0.000 0.998 68 I CA -2.436 58.869 61.300 0.008 0.000 1.267 68 I CB 1.134 39.134 38.000 -0.001 0.000 1.386 68 I HN 0.461 nan 8.210 nan 0.000 0.476 69 P HA 0.142 nan 4.420 nan 0.000 0.267 69 P C 0.940 178.239 177.300 -0.000 0.000 1.200 69 P CA 0.507 63.608 63.100 0.001 0.000 0.772 69 P CB 0.637 32.337 31.700 -0.001 0.000 0.855 70 G N 0.723 109.524 108.800 0.001 0.000 2.189 70 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 70 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 70 G C -0.008 174.894 174.900 0.004 0.000 0.975 70 G CA 0.168 45.268 45.100 0.001 0.000 0.644 70 G HN 0.524 nan 8.290 nan 0.000 0.537 71 V N 1.224 121.142 119.914 0.006 0.000 2.334 71 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 71 V C 1.453 177.554 176.094 0.013 0.000 1.016 71 V CA 0.164 62.471 62.300 0.011 0.000 0.832 71 V CB 1.402 33.232 31.823 0.011 0.000 0.999 71 V HN 0.375 nan 8.190 nan 0.000 0.439 72 K N 3.332 123.739 120.400 0.012 0.000 2.001 72 K HA -0.122 4.198 4.320 -0.000 0.000 0.214 72 K C 0.920 177.527 176.600 0.012 0.000 1.050 72 K CA 1.356 57.647 56.287 0.007 0.000 0.934 72 K CB 0.225 32.723 32.500 -0.002 0.000 0.718 72 K HN 0.795 nan 8.250 nan 0.000 0.443 73 E N 1.722 121.931 120.200 0.016 0.000 2.404 73 E HA -0.022 4.328 4.350 -0.000 0.000 0.261 73 E C -0.611 176.009 176.600 0.033 0.000 1.074 73 E CA 0.010 56.424 56.400 0.024 0.000 0.917 73 E CB 0.600 30.318 29.700 0.030 0.000 0.965 73 E HN 0.263 nan 8.360 nan 0.000 0.433 74 D N 0.070 120.497 120.400 0.044 0.000 2.277 74 D HA 0.104 4.744 4.640 -0.000 0.000 0.250 74 D C 1.064 177.398 176.300 0.057 0.000 1.032 74 D CA -0.633 53.404 54.000 0.062 0.000 0.947 74 D CB 1.355 42.211 40.800 0.092 0.000 1.159 74 D HN 0.076 nan 8.370 nan 0.000 0.460 75 V N 2.188 122.139 119.914 0.061 0.000 2.313 75 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 75 V C 2.172 178.277 176.094 0.018 0.000 1.070 75 V CA 1.847 64.171 62.300 0.040 0.000 1.057 75 V CB -0.550 31.300 31.823 0.046 0.000 0.653 75 V HN 0.599 nan 8.190 nan 0.000 0.450 76 V N -0.393 119.529 119.914 0.013 0.000 2.407 76 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 76 V C 2.419 178.512 176.094 -0.003 0.000 1.055 76 V CA 2.160 64.436 62.300 -0.039 0.000 1.049 76 V CB -0.675 31.106 31.823 -0.070 0.000 0.662 76 V HN 0.584 nan 8.190 nan 0.000 0.455 77 E N 0.430 120.646 120.200 0.028 0.000 2.158 77 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 77 E C 1.889 178.508 176.600 0.032 0.000 0.982 77 E CA 1.026 57.444 56.400 0.029 0.000 0.823 77 E CB -0.223 29.498 29.700 0.034 0.000 0.766 77 E HN 0.660 nan 8.360 nan 0.000 0.468 78 I N 0.913 121.504 120.570 0.036 0.000 2.193 78 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 78 I C 2.420 178.563 176.117 0.043 0.000 1.084 78 I CA 1.057 62.386 61.300 0.047 0.000 1.365 78 I CB -0.628 37.402 38.000 0.049 0.000 1.064 78 I HN 0.166 nan 8.210 nan 0.000 0.410 79 I N -0.677 119.909 120.570 0.027 0.000 2.530 79 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 79 I C 2.347 178.471 176.117 0.011 0.000 1.179 79 I CA 1.468 62.779 61.300 0.018 0.000 1.440 79 I CB -0.347 37.653 38.000 -0.001 0.000 1.087 79 I HN 0.177 nan 8.210 nan 0.000 0.440 80 L N 1.594 122.824 121.223 0.012 0.000 2.068 80 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 80 L C 2.119 179.002 176.870 0.022 0.000 1.076 80 L CA 1.758 56.606 54.840 0.013 0.000 0.753 80 L CB -0.690 41.377 42.059 0.012 0.000 0.910 80 L HN 0.200 nan 8.230 nan 0.000 0.439 81 N N -0.986 117.736 118.700 0.036 0.000 2.289 81 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 81 N C 1.711 177.248 175.510 0.045 0.000 1.016 81 N CA 0.992 54.071 53.050 0.048 0.000 0.872 81 N CB -0.158 38.372 38.487 0.072 0.000 0.973 81 N HN 0.276 nan 8.380 nan 0.000 0.433 82 L N 0.442 121.689 121.223 0.040 0.000 2.141 82 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 82 L C 1.897 178.762 176.870 -0.009 0.000 1.094 82 L CA 0.935 55.789 54.840 0.024 0.000 0.763 82 L CB -0.290 41.786 42.059 0.029 0.000 0.908 82 L HN 0.134 nan 8.230 nan 0.000 0.437 83 K N 0.148 120.542 120.400 -0.009 0.000 2.280 83 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 83 K C 1.808 178.400 176.600 -0.014 0.000 1.047 83 K CA 1.062 57.333 56.287 -0.026 0.000 0.942 83 K CB -0.003 32.491 32.500 -0.009 0.000 0.739 83 K HN 0.155 nan 8.250 nan 0.000 0.457 84 E N 0.725 120.928 120.200 0.005 0.000 2.358 84 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 84 E C -0.029 176.578 176.600 0.012 0.000 1.010 84 E CA 0.071 56.480 56.400 0.016 0.000 0.856 84 E CB 0.071 29.789 29.700 0.030 0.000 0.795 84 E HN 0.060 nan 8.360 nan 0.000 0.504 85 L N 0.711 121.933 121.223 -0.002 0.000 2.410 85 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 85 L C -0.579 176.279 176.870 -0.020 0.000 1.144 85 L CA -0.082 54.750 54.840 -0.014 0.000 0.863 85 L CB 1.059 43.091 42.059 -0.045 0.000 1.140 85 L HN -0.182 nan 8.230 nan 0.000 0.463 86 V N 7.473 127.383 119.914 -0.007 0.000 2.378 86 V HA 0.629 4.749 4.120 -0.000 0.000 0.288 86 V C -0.256 175.840 176.094 0.003 0.000 1.016 86 V CA -0.036 62.265 62.300 0.002 0.000 0.840 86 V CB 1.650 33.481 31.823 0.014 0.000 0.994 86 V HN 0.853 nan 8.190 nan 0.000 0.431 87 V N 4.807 124.731 119.914 0.018 0.000 3.193 87 V HA 0.802 4.922 4.120 -0.000 0.000 0.320 87 V C -0.384 175.731 176.094 0.035 0.000 1.112 87 V CA -0.968 61.359 62.300 0.046 0.000 1.026 87 V CB 1.996 33.874 31.823 0.093 0.000 1.128 87 V HN 0.950 nan 8.190 nan 0.000 0.452 88 R N 1.550 122.085 120.500 0.059 0.000 2.549 88 R HA 0.444 4.784 4.340 -0.000 0.000 0.291 88 R C -1.938 174.389 176.300 0.045 0.000 1.164 88 R CA -0.399 55.661 56.100 -0.065 0.000 0.973 88 R CB 1.383 31.648 30.300 -0.058 0.000 1.210 88 R HN 0.809 nan 8.270 nan 0.000 0.422 89 F N 2.748 122.703 119.950 0.007 0.000 2.399 89 F HA 0.393 4.920 4.527 0.000 0.000 0.328 89 F C 1.004 176.808 175.800 0.006 0.000 1.084 89 F CA -1.487 56.516 58.000 0.004 0.000 1.053 89 F CB 0.474 39.475 39.000 0.002 0.000 1.209 89 F HN 0.354 nan 8.300 nan 0.000 0.502 90 L N 1.560 122.884 121.223 0.169 0.000 2.375 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.215 90 L C -0.527 176.391 176.870 0.080 0.000 1.108 90 L CA 0.724 55.609 54.840 0.075 0.000 0.830 90 L CB -0.804 41.291 42.059 0.060 0.000 0.959 90 L HN 0.881 nan 8.230 nan 0.000 0.457 91 N N -3.917 114.866 118.700 0.139 0.000 2.396 91 N HA 0.403 5.143 4.740 -0.000 0.000 0.275 91 N C -2.540 173.054 175.510 0.139 0.000 1.218 91 N CA -1.529 51.583 53.050 0.104 0.000 0.812 91 N CB 0.738 39.263 38.487 0.063 0.000 1.592 91 N HN -0.419 nan 8.380 nan 0.000 0.480 92 P HA -0.287 nan 4.420 nan 0.000 0.218 92 P C 0.916 178.253 177.300 0.062 0.000 1.152 92 P CA 1.931 65.081 63.100 0.083 0.000 0.857 92 P CB 0.001 31.728 31.700 0.045 0.000 0.787 93 S N -1.475 114.251 115.700 0.043 0.000 2.441 93 S HA -0.159 4.311 4.470 -0.000 0.000 0.242 93 S C 0.786 175.379 174.600 -0.012 0.000 1.018 93 S CA 1.050 59.259 58.200 0.014 0.000 0.988 93 S CB -1.149 62.059 63.200 0.013 0.000 0.778 93 S HN 0.072 nan 8.310 nan 0.000 0.498 94 L N 1.933 123.156 121.223 -0.002 0.000 2.314 94 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 94 L C 1.003 177.747 176.870 -0.210 0.000 1.068 94 L CA -0.111 54.648 54.840 -0.135 0.000 0.894 94 L CB 0.895 42.854 42.059 -0.167 0.000 1.275 94 L HN 0.034 nan 8.230 nan 0.000 0.432 95 Q N -0.087 119.613 119.800 -0.166 0.000 2.200 95 Q HA 0.117 4.457 4.340 -0.000 0.000 0.197 95 Q C 0.703 176.579 176.000 -0.207 0.000 0.953 95 Q CA 0.578 56.310 55.803 -0.118 0.000 0.851 95 Q CB 0.414 29.118 28.738 -0.057 0.000 0.938 95 Q HN 0.494 nan 8.270 nan 0.000 0.488 96 T N 0.574 115.000 114.554 -0.213 0.000 2.906 96 T HA 0.516 4.866 4.350 -0.000 0.000 0.302 96 T C -1.473 173.098 174.700 -0.215 0.000 1.002 96 T CA -0.611 61.373 62.100 -0.193 0.000 0.988 96 T CB 0.799 69.607 68.868 -0.101 0.000 0.972 96 T HN -0.089 nan 8.240 nan 0.000 0.447 97 V N 5.957 125.707 119.914 -0.273 0.000 2.384 97 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 97 V C 0.692 176.707 176.094 -0.131 0.000 1.020 97 V CA -0.835 61.336 62.300 -0.214 0.000 0.850 97 V CB 1.715 33.367 31.823 -0.285 0.000 0.987 97 V HN 1.028 nan 8.190 nan 0.000 0.436 98 T N 3.666 118.174 114.554 -0.077 0.000 2.738 98 T HA 0.606 4.956 4.350 -0.000 0.000 0.298 98 T C -0.582 174.119 174.700 0.002 0.000 0.962 98 T CA -0.517 61.564 62.100 -0.032 0.000 0.972 98 T CB 0.787 69.650 68.868 -0.008 0.000 0.928 98 T HN 0.234 nan 8.240 nan 0.000 0.474 99 L N 4.075 125.293 121.223 -0.007 0.000 2.349 99 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 99 L C -0.472 176.599 176.870 0.335 0.000 1.115 99 L CA -0.400 54.472 54.840 0.053 0.000 0.820 99 L CB 0.672 42.547 42.059 -0.307 0.000 1.135 99 L HN 0.672 nan 8.230 nan 0.000 0.445 100 L N 5.557 127.025 121.223 0.408 0.000 2.334 100 L HA 0.664 5.004 4.340 -0.000 0.000 0.276 100 L C -0.761 176.193 176.870 0.139 0.000 1.014 100 L CA -0.416 54.599 54.840 0.293 0.000 0.815 100 L CB 1.726 43.868 42.059 0.137 0.000 1.268 100 L HN 0.450 nan 8.230 nan 0.000 0.428 101 L N 3.194 124.307 121.223 -0.184 0.000 2.565 101 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 101 L C -1.487 175.206 176.870 -0.295 0.000 0.932 101 L CA -0.508 54.026 54.840 -0.510 0.000 0.878 101 L CB 2.266 43.434 42.059 -1.485 0.000 1.333 101 L HN 0.690 nan 8.230 nan 0.000 0.409 102 K N 4.039 124.313 120.400 -0.210 0.000 2.565 102 K HA 0.825 5.145 4.320 -0.000 0.000 0.249 102 K C -1.873 174.657 176.600 -0.118 0.000 0.958 102 K CA -0.318 55.890 56.287 -0.132 0.000 0.806 102 K CB 2.102 34.558 32.500 -0.075 0.000 1.194 102 K HN 0.649 nan 8.250 nan 0.000 0.434 103 A N 3.602 126.359 122.820 -0.105 0.000 2.449 103 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 103 A C -1.493 176.058 177.584 -0.055 0.000 1.048 103 A CA -0.661 51.328 52.037 -0.080 0.000 0.708 103 A CB 1.812 20.757 19.000 -0.092 0.000 1.274 103 A HN 0.742 nan 8.150 nan 0.000 0.410 104 E N 0.022 120.198 120.200 -0.040 0.000 2.336 104 E HA 0.689 5.039 4.350 -0.000 0.000 0.267 104 E C 0.514 177.102 176.600 -0.020 0.000 0.906 104 E CA 0.760 57.143 56.400 -0.028 0.000 0.781 104 E CB 1.923 31.609 29.700 -0.024 0.000 1.261 104 E HN 1.956 nan 8.360 nan 0.000 0.436 105 G N 2.155 110.946 108.800 -0.014 0.000 2.645 105 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 105 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 105 G C -1.972 172.925 174.900 -0.005 0.000 1.322 105 G CA -0.464 44.631 45.100 -0.009 0.000 0.898 105 G HN 0.558 nan 8.290 nan 0.000 0.573 106 P HA 0.131 nan 4.420 nan 0.000 0.297 106 P C 0.138 177.442 177.300 0.006 0.000 1.544 106 P CA 1.099 64.202 63.100 0.004 0.000 0.798 106 P CB -0.251 31.451 31.700 0.003 0.000 1.757 107 K N 0.686 121.088 120.400 0.003 0.000 2.328 107 K HA 0.244 4.564 4.320 -0.000 0.000 0.246 107 K C -0.297 176.310 176.600 0.013 0.000 0.955 107 K CA -0.766 55.522 56.287 0.002 0.000 0.817 107 K CB 1.570 34.062 32.500 -0.013 0.000 1.208 107 K HN -0.129 nan 8.250 nan 0.000 0.432 108 E N 2.116 122.326 120.200 0.016 0.000 2.259 108 E HA 0.147 4.497 4.350 -0.000 0.000 0.281 108 E C -0.661 175.910 176.600 -0.049 0.000 1.027 108 E CA -0.467 55.953 56.400 0.034 0.000 0.838 108 E CB 1.632 31.362 29.700 0.049 0.000 1.066 108 E HN 0.243 nan 8.360 nan 0.000 0.401 109 V N 4.163 124.051 119.914 -0.045 0.000 2.334 109 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 109 V C 0.338 176.352 176.094 -0.133 0.000 1.040 109 V CA -0.467 61.784 62.300 -0.082 0.000 0.866 109 V CB 0.385 32.174 31.823 -0.056 0.000 1.019 109 V HN 0.465 nan 8.190 nan 0.000 0.468 110 K N 2.752 123.071 120.400 -0.135 0.000 2.168 110 K HA 0.726 5.046 4.320 -0.000 0.000 0.239 110 K C 1.266 177.886 176.600 0.033 0.000 0.999 110 K CA -0.078 56.144 56.287 -0.108 0.000 0.900 110 K CB 1.335 33.758 32.500 -0.129 0.000 1.111 110 K HN 0.529 nan 8.250 nan 0.000 0.452 111 A N 1.218 124.099 122.820 0.101 0.000 2.070 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 111 A C 1.760 179.492 177.584 0.246 0.000 1.159 111 A CA 1.428 53.615 52.037 0.249 0.000 0.656 111 A CB -0.650 18.437 19.000 0.144 0.000 0.800 111 A HN 0.782 nan 8.150 nan 0.000 0.453 112 R N -0.282 120.288 120.500 0.116 0.000 2.237 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 112 R C 0.328 176.683 176.300 0.092 0.000 1.080 112 R CA 1.450 57.605 56.100 0.093 0.000 0.995 112 R CB -0.642 29.683 30.300 0.043 0.000 0.875 112 R HN 0.252 nan 8.270 nan 0.000 0.462 113 D N 0.487 120.924 120.400 0.061 0.000 2.348 113 D HA -0.027 4.613 4.640 -0.000 0.000 0.216 113 D C -0.223 176.044 176.300 -0.055 0.000 0.970 113 D CA 0.584 54.568 54.000 -0.028 0.000 0.889 113 D CB -0.143 40.589 40.800 -0.114 0.000 0.912 113 D HN 0.115 nan 8.370 nan 0.000 0.524 114 F N 1.070 121.020 119.950 -0.000 0.000 2.495 114 F HA 0.114 4.641 4.527 -0.000 0.000 0.365 114 F C 0.548 176.352 175.800 0.007 0.000 1.090 114 F CA -1.261 56.742 58.000 0.006 0.000 1.235 114 F CB 0.416 39.422 39.000 0.010 0.000 1.119 114 F HN -0.202 nan 8.300 nan 0.000 0.562 115 L N 4.162 125.486 121.223 0.168 0.000 2.559 115 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 115 L C -2.530 174.414 176.870 0.123 0.000 1.205 115 L CA -1.834 53.071 54.840 0.108 0.000 0.907 115 L CB -1.151 40.952 42.059 0.072 0.000 1.153 115 L HN 0.295 nan 8.230 nan 0.000 0.490 116 P HA 0.164 nan 4.420 nan 0.000 0.266 116 P C -0.780 176.554 177.300 0.057 0.000 1.195 116 P CA -0.097 63.045 63.100 0.070 0.000 0.768 116 P CB 0.771 32.502 31.700 0.052 0.000 0.838 117 V N 2.491 122.434 119.914 0.048 0.000 2.540 117 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 117 V C 1.255 177.368 176.094 0.031 0.000 1.035 117 V CA -0.220 62.100 62.300 0.032 0.000 0.873 117 V CB 1.038 32.873 31.823 0.019 0.000 0.992 117 V HN 0.704 nan 8.190 nan 0.000 0.428 118 A N 3.433 126.268 122.820 0.024 0.000 1.873 118 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 118 A C 1.426 179.030 177.584 0.033 0.000 1.269 118 A CA 2.846 54.898 52.037 0.025 0.000 0.671 118 A CB -0.641 18.370 19.000 0.018 0.000 0.842 118 A HN 0.927 nan 8.150 nan 0.000 0.460 119 D N -1.680 118.742 120.400 0.036 0.000 2.328 119 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 119 D C -0.266 176.090 176.300 0.092 0.000 1.072 119 D CA 0.120 54.154 54.000 0.057 0.000 0.850 119 D CB 0.414 41.249 40.800 0.058 0.000 0.922 119 D HN 0.226 nan 8.370 nan 0.000 0.516 120 V N 0.780 120.741 119.914 0.078 0.000 2.581 120 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 120 V C -0.017 176.126 176.094 0.080 0.000 1.041 120 V CA -0.944 61.423 62.300 0.111 0.000 0.907 120 V CB 2.263 34.131 31.823 0.075 0.000 0.994 120 V HN -0.013 nan 8.190 nan 0.000 0.442 121 E N 3.778 124.030 120.200 0.086 0.000 2.266 121 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 121 E C -1.720 174.907 176.600 0.044 0.000 0.879 121 E CA -0.735 55.698 56.400 0.055 0.000 0.762 121 E CB 2.292 32.018 29.700 0.044 0.000 1.199 121 E HN 0.672 nan 8.360 nan 0.000 0.422 122 I N 5.185 125.774 120.570 0.032 0.000 2.330 122 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 122 I C 1.462 177.593 176.117 0.022 0.000 1.025 122 I CA -0.313 60.998 61.300 0.018 0.000 1.197 122 I CB 1.029 39.039 38.000 0.016 0.000 1.358 122 I HN 0.501 nan 8.210 nan 0.000 0.467 123 M N 3.364 122.975 119.600 0.018 0.000 2.558 123 M HA 0.032 4.512 4.480 -0.000 0.000 0.255 123 M C 0.351 176.665 176.300 0.022 0.000 1.113 123 M CA 0.876 56.188 55.300 0.020 0.000 1.097 123 M CB -0.142 32.468 32.600 0.017 0.000 1.426 123 M HN 0.504 nan 8.290 nan 0.000 0.488 124 N N 0.050 118.762 118.700 0.021 0.000 2.908 124 N HA 0.175 4.915 4.740 -0.000 0.000 0.316 124 N C -2.107 173.422 175.510 0.032 0.000 1.619 124 N CA -1.479 51.586 53.050 0.026 0.000 1.045 124 N CB 0.515 39.015 38.487 0.021 0.000 1.357 124 N HN -0.008 nan 8.380 nan 0.000 0.501 125 P HA -0.062 nan 4.420 nan 0.000 0.213 125 P C 0.193 177.509 177.300 0.027 0.000 1.170 125 P CA 1.258 64.381 63.100 0.039 0.000 0.893 125 P CB 0.207 31.927 31.700 0.033 0.000 0.784 126 D N -0.806 119.605 120.400 0.017 0.000 2.392 126 D HA -0.014 4.626 4.640 -0.000 0.000 0.228 126 D C 0.703 177.004 176.300 0.001 0.000 1.003 126 D CA 0.027 54.028 54.000 0.001 0.000 0.917 126 D CB -0.817 39.991 40.800 0.013 0.000 0.890 126 D HN 0.090 nan 8.370 nan 0.000 0.532 127 L N 1.401 122.639 121.223 0.025 0.000 2.506 127 L HA 0.022 4.362 4.340 -0.000 0.000 0.281 127 L C -0.188 176.704 176.870 0.037 0.000 1.228 127 L CA 0.289 55.160 54.840 0.051 0.000 0.850 127 L CB 0.330 42.424 42.059 0.058 0.000 1.110 127 L HN 0.085 nan 8.230 nan 0.000 0.496 128 H N 5.815 124.911 119.070 0.043 0.000 2.652 128 H HA 0.250 4.806 4.556 -0.000 0.000 0.298 128 H C 0.571 175.927 175.328 0.047 0.000 1.076 128 H CA -0.385 55.688 56.048 0.041 0.000 1.360 128 H CB 1.102 30.881 29.762 0.029 0.000 1.421 128 H HN 0.629 nan 8.280 nan 0.000 0.464 129 I N 2.138 122.811 120.570 0.171 0.000 2.512 129 I HA 0.194 4.364 4.170 -0.000 0.000 0.247 129 I C 1.137 177.369 176.117 0.192 0.000 1.094 129 I CA 0.513 61.909 61.300 0.160 0.000 1.427 129 I CB -0.778 37.291 38.000 0.114 0.000 1.149 129 I HN 0.465 nan 8.210 nan 0.000 0.438 130 A N 0.393 123.356 122.820 0.239 0.000 2.586 130 A HA 0.609 4.929 4.320 -0.000 0.000 0.290 130 A C -0.700 177.016 177.584 0.219 0.000 1.086 130 A CA -0.207 51.940 52.037 0.183 0.000 0.665 130 A CB 0.819 19.869 19.000 0.083 0.000 1.279 130 A HN 0.184 nan 8.150 nan 0.000 0.423 131 T N -0.516 114.111 114.554 0.122 0.000 2.864 131 T HA 0.582 4.932 4.350 -0.000 0.000 0.310 131 T C -0.897 173.833 174.700 0.049 0.000 1.040 131 T CA -0.366 61.794 62.100 0.100 0.000 0.977 131 T CB 0.596 69.490 68.868 0.043 0.000 0.976 131 T HN 0.724 nan 8.240 nan 0.000 0.459 132 L N 3.048 124.296 121.223 0.041 0.000 2.275 132 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 132 L C 1.050 177.928 176.870 0.014 0.000 1.046 132 L CA -0.189 54.662 54.840 0.018 0.000 0.805 132 L CB 1.363 43.426 42.059 0.007 0.000 1.193 132 L HN 0.802 nan 8.230 nan 0.000 0.426 133 E N 3.338 123.544 120.200 0.009 0.000 2.025 133 E HA 0.151 4.501 4.350 -0.000 0.000 0.198 133 E C -0.495 176.107 176.600 0.003 0.000 0.955 133 E CA 1.099 57.503 56.400 0.006 0.000 0.862 133 E CB 0.351 30.054 29.700 0.004 0.000 0.837 133 E HN 0.591 nan 8.360 nan 0.000 0.488 134 E N -1.829 118.372 120.200 0.001 0.000 2.356 134 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 134 E C -0.402 176.196 176.600 -0.003 0.000 0.904 134 E CA -0.220 56.179 56.400 -0.001 0.000 0.757 134 E CB 1.740 31.440 29.700 -0.001 0.000 1.232 134 E HN 0.545 nan 8.360 nan 0.000 0.442 135 G N 1.753 110.550 108.800 -0.005 0.000 2.296 135 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.282 135 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.282 135 G C 0.460 175.355 174.900 -0.008 0.000 1.014 135 G CA 0.391 45.487 45.100 -0.006 0.000 0.812 135 G HN 0.595 nan 8.290 nan 0.000 0.508 136 G N -0.152 108.643 108.800 -0.008 0.000 2.391 136 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 136 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 136 G C 0.206 175.096 174.900 -0.017 0.000 1.072 136 G CA -0.697 44.397 45.100 -0.010 0.000 1.016 136 G HN 0.441 nan 8.290 nan 0.000 0.418 137 R N 2.538 123.026 120.500 -0.020 0.000 2.239 137 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 137 R C -1.191 175.087 176.300 -0.037 0.000 0.988 137 R CA -0.694 55.389 56.100 -0.028 0.000 0.859 137 R CB 1.728 32.012 30.300 -0.025 0.000 1.148 137 R HN 0.436 nan 8.270 nan 0.000 0.482 138 L N 3.376 124.572 121.223 -0.045 0.000 2.372 138 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 138 L C -1.316 175.511 176.870 -0.072 0.000 0.989 138 L CA -0.437 54.370 54.840 -0.056 0.000 0.841 138 L CB 1.336 43.365 42.059 -0.049 0.000 1.225 138 L HN 0.366 nan 8.230 nan 0.000 0.414 139 N N 6.538 125.194 118.700 -0.072 0.000 2.531 139 N HA 0.576 5.316 4.740 -0.000 0.000 0.268 139 N C -1.206 174.271 175.510 -0.055 0.000 1.023 139 N CA -0.455 52.556 53.050 -0.065 0.000 0.896 139 N CB 1.402 39.862 38.487 -0.044 0.000 1.233 139 N HN 0.667 nan 8.380 nan 0.000 0.512 140 M N 0.942 120.522 119.600 -0.033 0.000 2.691 140 M HA 0.644 5.124 4.480 -0.000 0.000 0.293 140 M C -1.416 174.966 176.300 0.136 0.000 1.259 140 M CA -0.420 54.904 55.300 0.040 0.000 0.827 140 M CB 1.267 33.892 32.600 0.041 0.000 1.753 140 M HN 0.208 nan 8.290 nan 0.000 0.465 141 E N 1.739 122.069 120.200 0.216 0.000 2.235 141 E HA 0.529 4.879 4.350 -0.000 0.000 0.252 141 E C -0.907 175.817 176.600 0.207 0.000 0.886 141 E CA -0.857 55.680 56.400 0.228 0.000 0.767 141 E CB 2.220 32.041 29.700 0.202 0.000 1.205 141 E HN 0.604 nan 8.360 nan 0.000 0.421 142 V N 1.122 121.166 119.914 0.218 0.000 2.350 142 V HA 0.493 4.613 4.120 -0.000 0.000 0.276 142 V C 0.202 176.304 176.094 0.013 0.000 1.028 142 V CA -0.940 61.425 62.300 0.109 0.000 0.860 142 V CB 1.193 33.073 31.823 0.095 0.000 0.990 142 V HN 0.603 nan 8.190 nan 0.000 0.453 143 R N 3.548 124.050 120.500 0.003 0.000 2.679 143 R HA 0.671 5.011 4.340 -0.000 0.000 0.269 143 R C -1.078 175.183 176.300 -0.065 0.000 1.076 143 R CA -0.172 55.908 56.100 -0.034 0.000 1.160 143 R CB 1.276 31.560 30.300 -0.028 0.000 1.054 143 R HN 0.736 nan 8.270 nan 0.000 0.507 144 V N 2.612 122.482 119.914 -0.074 0.000 2.851 144 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 144 V C -1.185 174.896 176.094 -0.021 0.000 1.129 144 V CA -0.792 61.479 62.300 -0.048 0.000 0.932 144 V CB 2.253 34.044 31.823 -0.053 0.000 1.024 144 V HN 0.900 nan 8.190 nan 0.000 0.426 145 D N 1.200 121.688 120.400 0.147 0.000 2.592 145 D HA 0.709 5.349 4.640 -0.000 0.000 0.263 145 D C -0.707 175.953 176.300 0.600 0.000 1.132 145 D CA -0.852 53.300 54.000 0.253 0.000 0.996 145 D CB 1.888 42.841 40.800 0.254 0.000 1.442 145 D HN 0.663 nan 8.370 nan 0.000 0.486 146 R N 0.122 120.853 120.500 0.385 0.000 2.310 146 R HA 0.820 5.160 4.340 -0.000 0.000 0.324 146 R C -0.145 175.949 176.300 -0.343 0.000 0.955 146 R CA -0.866 55.394 56.100 0.267 0.000 0.830 146 R CB 1.603 32.146 30.300 0.406 0.000 1.154 146 R HN 0.401 nan 8.270 nan 0.000 0.458 147 G N 1.178 109.365 108.800 -1.021 0.000 2.846 147 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 147 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 147 G C -1.221 173.177 174.900 -0.837 0.000 1.242 147 G CA -0.329 43.910 45.100 -1.435 0.000 0.800 147 G HN 0.658 nan 8.290 nan 0.000 0.538 148 V N -2.821 116.761 119.914 -0.554 0.000 2.808 148 V HA 0.899 5.019 4.120 -0.000 0.000 0.308 148 V C 0.660 176.818 176.094 0.107 0.000 1.099 148 V CA 0.470 62.717 62.300 -0.089 0.000 0.920 148 V CB 0.795 32.582 31.823 -0.061 0.000 1.014 148 V HN 2.745 nan 8.190 nan 0.000 0.425 149 G N 2.821 111.749 108.800 0.214 0.000 2.553 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 149 G C -0.973 174.135 174.900 0.348 0.000 1.277 149 G CA 0.502 45.751 45.100 0.248 0.000 0.910 149 G HN 2.196 nan 8.290 nan 0.000 0.576 150 Y N 0.096 120.497 120.300 0.169 0.000 2.352 150 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 150 Y C 0.020 176.012 175.900 0.154 0.000 0.992 150 Y CA -0.629 57.554 58.100 0.138 0.000 1.100 150 Y CB 1.945 40.453 38.460 0.081 0.000 1.192 150 Y HN 0.706 nan 8.280 nan 0.000 0.458 151 V N 7.711 127.372 119.914 -0.422 0.000 2.419 151 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 151 V C -2.525 173.330 176.094 -0.398 0.000 1.017 151 V CA -2.221 59.959 62.300 -0.200 0.000 0.844 151 V CB 1.160 33.034 31.823 0.084 0.000 1.011 151 V HN 0.721 nan 8.190 nan 0.000 0.429 152 P HA 0.079 nan 4.420 nan 0.000 0.265 152 P C 0.963 178.227 177.300 -0.059 0.000 1.187 152 P CA 0.313 63.347 63.100 -0.111 0.000 0.766 152 P CB 0.913 32.666 31.700 0.089 0.000 0.820 153 A N 3.197 125.976 122.820 -0.070 0.000 2.024 153 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 153 A C 2.083 179.397 177.584 -0.451 0.000 1.164 153 A CA 1.705 53.626 52.037 -0.194 0.000 0.643 153 A CB -1.028 17.934 19.000 -0.063 0.000 0.806 153 A HN 0.658 nan 8.150 nan 0.000 0.451 154 E N -0.112 119.966 120.200 -0.203 0.000 2.072 154 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 154 E C 1.901 178.406 176.600 -0.158 0.000 0.982 154 E CA 1.085 57.391 56.400 -0.156 0.000 0.803 154 E CB -0.063 29.602 29.700 -0.058 0.000 0.755 154 E HN 0.606 nan 8.360 nan 0.000 0.453 155 K N -0.349 119.989 120.400 -0.103 0.000 2.026 155 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 155 K C 2.240 178.829 176.600 -0.018 0.000 1.048 155 K CA 1.960 58.231 56.287 -0.026 0.000 0.929 155 K CB -0.329 32.196 32.500 0.042 0.000 0.713 155 K HN 0.449 nan 8.250 nan 0.000 0.439 156 H N -1.304 117.768 119.070 0.002 0.000 2.355 156 H HA 0.176 4.732 4.556 -0.000 0.000 0.303 156 H C 0.842 176.173 175.328 0.005 0.000 1.061 156 H CA 0.610 56.664 56.048 0.009 0.000 1.368 156 H CB -0.591 29.182 29.762 0.020 0.000 1.412 156 H HN 0.199 nan 8.280 nan 0.000 0.523 157 G N 2.424 110.893 108.800 -0.551 0.000 2.387 157 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.270 157 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.270 157 G C -0.320 174.626 174.900 0.076 0.000 0.957 157 G CA 0.275 45.248 45.100 -0.211 0.000 1.352 157 G HN 0.389 nan 8.290 nan 0.000 0.457 158 I N 1.751 122.489 120.570 0.281 0.000 2.638 158 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 158 I C 0.824 176.989 176.117 0.080 0.000 1.088 158 I CA 0.022 61.439 61.300 0.195 0.000 1.397 158 I CB 1.388 39.493 38.000 0.175 0.000 1.414 158 I HN 0.537 nan 8.210 nan 0.000 0.566 159 K N 4.416 124.839 120.400 0.038 0.000 2.753 159 K HA 0.381 4.701 4.320 -0.000 0.000 0.185 159 K C -0.696 175.888 176.600 -0.027 0.000 1.071 159 K CA -0.422 55.867 56.287 0.003 0.000 0.999 159 K CB 0.577 33.076 32.500 -0.001 0.000 1.244 159 K HN 0.369 nan 8.250 nan 0.000 0.594 160 D N 0.831 121.203 120.400 -0.045 0.000 2.144 160 D HA -0.044 4.596 4.640 -0.000 0.000 0.207 160 D C 0.068 176.275 176.300 -0.156 0.000 0.970 160 D CA 0.778 54.726 54.000 -0.087 0.000 0.853 160 D CB 0.200 40.948 40.800 -0.087 0.000 1.007 160 D HN 0.212 nan 8.370 nan 0.000 0.469 161 R N 0.150 120.516 120.500 -0.223 0.000 2.621 161 R HA 0.378 4.718 4.340 -0.000 0.000 0.292 161 R C 0.286 176.489 176.300 -0.160 0.000 0.969 161 R CA -0.540 55.357 56.100 -0.337 0.000 0.887 161 R CB 1.132 30.873 30.300 -0.931 0.000 1.180 161 R HN 0.057 nan 8.270 nan 0.000 0.450 162 I N 2.347 122.861 120.570 -0.094 0.000 2.315 162 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 162 I C -0.015 176.119 176.117 0.027 0.000 1.125 162 I CA 1.829 63.116 61.300 -0.022 0.000 1.392 162 I CB 0.228 38.220 38.000 -0.014 0.000 1.065 162 I HN 0.681 nan 8.210 nan 0.000 0.424 163 N N 1.461 120.232 118.700 0.118 0.000 2.322 163 N HA 0.232 4.972 4.740 -0.000 0.000 0.194 163 N C 0.266 175.914 175.510 0.231 0.000 1.126 163 N CA 0.437 53.587 53.050 0.166 0.000 0.845 163 N CB 0.088 38.726 38.487 0.252 0.000 0.976 163 N HN 0.331 nan 8.380 nan 0.000 0.475 164 A N 1.103 124.073 122.820 0.250 0.000 2.313 164 A HA 0.582 4.901 4.320 -0.000 0.000 0.261 164 A C 0.167 177.816 177.584 0.108 0.000 1.090 164 A CA -0.520 51.663 52.037 0.242 0.000 0.807 164 A CB 0.052 19.145 19.000 0.155 0.000 1.055 164 A HN 0.372 nan 8.150 nan 0.000 0.492 165 I N -1.611 119.016 120.570 0.095 0.000 2.466 165 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 165 I C -2.916 173.238 176.117 0.062 0.000 1.026 165 I CA -2.662 58.669 61.300 0.053 0.000 1.078 165 I CB 2.200 40.218 38.000 0.031 0.000 1.249 165 I HN 0.245 nan 8.210 nan 0.000 0.429 166 P HA 0.312 nan 4.420 nan 0.000 0.274 166 P C -0.763 176.591 177.300 0.091 0.000 1.231 166 P CA -0.295 62.883 63.100 0.129 0.000 0.790 166 P CB 1.193 32.907 31.700 0.024 0.000 0.951 167 V N 0.561 120.559 119.914 0.140 0.000 2.914 167 V HA 0.331 4.451 4.120 -0.000 0.000 0.314 167 V C -0.157 175.976 176.094 0.064 0.000 1.084 167 V CA -0.946 61.386 62.300 0.052 0.000 0.963 167 V CB 1.854 33.674 31.823 -0.006 0.000 1.025 167 V HN 0.421 nan 8.190 nan 0.000 0.432 168 D N 2.249 122.638 120.400 -0.018 0.000 2.414 168 D HA 0.366 5.006 4.640 -0.000 0.000 0.242 168 D C 0.223 176.360 176.300 -0.272 0.000 1.129 168 D CA 0.270 54.190 54.000 -0.133 0.000 0.885 168 D CB 1.590 42.349 40.800 -0.069 0.000 1.198 168 D HN 0.838 nan 8.370 nan 0.000 0.437 169 A N 1.773 124.317 122.820 -0.461 0.000 2.269 169 A HA 0.395 4.715 4.320 -0.000 0.000 0.302 169 A C 0.233 177.507 177.584 -0.517 0.000 1.266 169 A CA -0.737 50.931 52.037 -0.616 0.000 0.894 169 A CB 0.259 18.920 19.000 -0.566 0.000 1.147 169 A HN 0.393 nan 8.150 nan 0.000 0.537 170 V N 0.758 120.417 119.914 -0.424 0.000 2.220 170 V HA 0.477 4.597 4.120 -0.000 0.000 0.265 170 V C 0.006 176.006 176.094 -0.156 0.000 1.078 170 V CA -0.182 62.044 62.300 -0.122 0.000 0.872 170 V CB -0.923 30.891 31.823 -0.016 0.000 1.121 170 V HN 0.689 nan 8.190 nan 0.000 0.460 171 F N 1.668 121.646 119.950 0.047 0.000 2.317 171 F HA 0.239 4.766 4.527 -0.000 0.000 0.290 171 F C 2.047 177.875 175.800 0.046 0.000 1.075 171 F CA 1.085 59.106 58.000 0.035 0.000 1.380 171 F CB -0.032 38.983 39.000 0.025 0.000 1.093 171 F HN 0.528 nan 8.300 nan 0.000 0.524 172 S N 2.397 118.284 115.700 0.312 0.000 2.555 172 S HA 0.014 4.484 4.470 -0.000 0.000 0.293 172 S C -1.721 172.977 174.600 0.162 0.000 1.248 172 S CA -1.090 57.236 58.200 0.209 0.000 1.096 172 S CB 0.526 63.838 63.200 0.187 0.000 0.881 172 S HN -0.105 nan 8.310 nan 0.000 0.498 173 P HA -0.004 nan 4.420 nan 0.000 0.228 173 P C -0.353 177.022 177.300 0.125 0.000 1.151 173 P CA 0.421 63.586 63.100 0.108 0.000 0.770 173 P CB 0.030 31.777 31.700 0.077 0.000 0.786 174 V N 1.458 121.456 119.914 0.141 0.000 2.408 174 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 174 V C 1.641 177.838 176.094 0.171 0.000 1.047 174 V CA -0.189 62.214 62.300 0.170 0.000 0.937 174 V CB 1.008 32.933 31.823 0.170 0.000 0.999 174 V HN 0.030 nan 8.190 nan 0.000 0.472 175 R N 3.770 124.387 120.500 0.195 0.000 2.056 175 R HA 0.072 4.412 4.340 -0.000 0.000 0.227 175 R C 0.807 177.176 176.300 0.116 0.000 1.149 175 R CA 1.075 57.261 56.100 0.143 0.000 0.937 175 R CB -0.077 30.309 30.300 0.144 0.000 0.835 175 R HN 0.851 nan 8.270 nan 0.000 0.430 176 R N -0.670 119.947 120.500 0.195 0.000 2.707 176 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 176 R C -0.938 175.591 176.300 0.383 0.000 1.011 176 R CA -0.828 55.350 56.100 0.129 0.000 0.893 176 R CB 1.583 31.779 30.300 -0.173 0.000 1.233 176 R HN -0.075 nan 8.270 nan 0.000 0.464 177 V N -1.303 118.785 119.914 0.290 0.000 2.815 177 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 177 V C -0.444 175.855 176.094 0.342 0.000 1.064 177 V CA -0.577 61.952 62.300 0.381 0.000 0.952 177 V CB 1.504 33.505 31.823 0.296 0.000 1.020 177 V HN 1.173 nan 8.190 nan 0.000 0.439 178 A N 3.470 126.538 122.820 0.413 0.000 2.512 178 A HA 0.830 5.150 4.320 -0.000 0.000 0.294 178 A C -1.194 176.561 177.584 0.285 0.000 1.054 178 A CA -0.474 51.723 52.037 0.267 0.000 0.756 178 A CB 1.206 20.428 19.000 0.371 0.000 1.293 178 A HN 1.943 nan 8.150 nan 0.000 0.395 179 F N -0.043 119.995 119.950 0.146 0.000 2.565 179 F HA 0.857 5.384 4.527 -0.000 0.000 0.313 179 F C -0.487 175.367 175.800 0.091 0.000 1.091 179 F CA -0.847 57.221 58.000 0.114 0.000 0.915 179 F CB 1.596 40.659 39.000 0.105 0.000 1.208 179 F HN 0.490 nan 8.300 nan 0.000 0.453 180 Q N 1.878 121.855 119.800 0.295 0.000 2.365 180 Q HA 0.715 5.055 4.340 -0.000 0.000 0.269 180 Q C -1.377 174.757 176.000 0.223 0.000 1.061 180 Q CA -1.229 54.687 55.803 0.188 0.000 0.816 180 Q CB 3.214 32.017 28.738 0.109 0.000 1.325 180 Q HN 0.674 nan 8.270 nan 0.000 0.446 181 V N 2.518 122.546 119.914 0.189 0.000 2.235 181 V HA 0.240 4.360 4.120 -0.000 0.000 0.266 181 V C -0.906 175.246 176.094 0.097 0.000 1.055 181 V CA -0.750 61.642 62.300 0.153 0.000 0.844 181 V CB 0.314 32.241 31.823 0.172 0.000 1.097 181 V HN 0.694 nan 8.190 nan 0.000 0.453 182 E N 1.298 121.545 120.200 0.077 0.000 2.283 182 E HA 0.478 4.828 4.350 -0.000 0.000 0.271 182 E C -0.586 176.041 176.600 0.046 0.000 1.031 182 E CA -0.796 55.636 56.400 0.054 0.000 0.868 182 E CB 0.849 30.576 29.700 0.044 0.000 1.094 182 E HN 0.334 nan 8.360 nan 0.000 0.401 183 D N 0.515 120.937 120.400 0.036 0.000 2.399 183 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 183 D C -0.527 175.789 176.300 0.027 0.000 1.133 183 D CA 0.369 54.388 54.000 0.030 0.000 0.890 183 D CB 0.997 41.811 40.800 0.023 0.000 1.201 183 D HN 0.313 nan 8.370 nan 0.000 0.432 184 T N 1.336 115.906 114.554 0.026 0.000 2.900 184 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 184 T C -0.872 173.840 174.700 0.019 0.000 1.044 184 T CA -0.838 61.276 62.100 0.022 0.000 0.995 184 T CB 1.024 69.906 68.868 0.025 0.000 1.072 184 T HN 0.233 nan 8.240 nan 0.000 0.473 185 R N 4.213 124.722 120.500 0.016 0.000 2.265 185 R HA 0.512 4.852 4.340 -0.000 0.000 0.328 185 R C -1.099 175.210 176.300 0.013 0.000 0.969 185 R CA -0.611 55.498 56.100 0.014 0.000 0.832 185 R CB 0.698 31.005 30.300 0.011 0.000 1.139 185 R HN 0.641 nan 8.270 nan 0.000 0.457 186 L N 6.111 127.342 121.223 0.014 0.000 2.324 186 L HA 0.365 4.705 4.340 -0.000 0.000 0.274 186 L C 0.847 177.724 176.870 0.012 0.000 1.012 186 L CA 0.210 55.059 54.840 0.014 0.000 0.859 186 L CB 1.122 43.192 42.059 0.018 0.000 1.224 186 L HN 0.948 nan 8.230 nan 0.000 0.429 187 G N 2.805 111.611 108.800 0.010 0.000 2.805 187 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.360 187 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.360 187 G C 0.814 175.719 174.900 0.008 0.000 1.164 187 G CA 1.124 46.229 45.100 0.008 0.000 0.954 187 G HN 0.718 nan 8.290 nan 0.000 0.597 188 Q N 1.420 121.225 119.800 0.008 0.000 1.891 188 Q HA -0.127 4.213 4.340 -0.000 0.000 0.214 188 Q C 1.715 177.719 176.000 0.006 0.000 0.995 188 Q CA 1.845 57.651 55.803 0.006 0.000 0.866 188 Q CB -0.128 28.614 28.738 0.007 0.000 0.931 188 Q HN 0.785 nan 8.270 nan 0.000 0.422 189 R N 0.447 120.952 120.500 0.007 0.000 2.349 189 R HA 0.235 4.575 4.340 -0.000 0.000 0.299 189 R C 0.785 177.090 176.300 0.008 0.000 1.027 189 R CA 0.300 56.403 56.100 0.006 0.000 0.958 189 R CB 1.042 31.345 30.300 0.005 0.000 1.047 189 R HN 0.096 nan 8.270 nan 0.000 0.468 190 T N -0.735 113.823 114.554 0.006 0.000 2.894 190 T HA -0.120 4.230 4.350 -0.000 0.000 0.258 190 T C 0.391 175.096 174.700 0.009 0.000 1.043 190 T CA 0.604 62.709 62.100 0.008 0.000 1.141 190 T CB -0.368 68.504 68.868 0.006 0.000 0.873 190 T HN 0.796 nan 8.240 nan 0.000 0.449 191 D N 2.479 122.882 120.400 0.005 0.000 2.402 191 D HA 0.214 4.854 4.640 -0.000 0.000 0.268 191 D C -0.387 175.918 176.300 0.008 0.000 1.294 191 D CA 0.229 54.231 54.000 0.004 0.000 0.945 191 D CB 0.315 41.112 40.800 -0.005 0.000 1.112 191 D HN 0.329 nan 8.370 nan 0.000 0.517 192 L N 1.718 122.950 121.223 0.016 0.000 2.513 192 L HA 0.230 4.570 4.340 -0.000 0.000 0.261 192 L C -1.091 175.801 176.870 0.036 0.000 0.945 192 L CA -0.956 53.900 54.840 0.026 0.000 0.848 192 L CB 2.412 44.488 42.059 0.028 0.000 1.334 192 L HN 0.120 nan 8.230 nan 0.000 0.407 193 D N 2.654 123.085 120.400 0.050 0.000 2.232 193 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 193 D C -0.570 175.773 176.300 0.072 0.000 1.093 193 D CA -0.183 53.856 54.000 0.066 0.000 0.845 193 D CB 1.551 42.402 40.800 0.085 0.000 1.124 193 D HN 0.158 nan 8.370 nan 0.000 0.467 194 K N 3.189 123.629 120.400 0.067 0.000 2.367 194 K HA 0.374 4.694 4.320 -0.000 0.000 0.263 194 K C -1.380 175.265 176.600 0.074 0.000 1.000 194 K CA -0.881 55.442 56.287 0.060 0.000 0.891 194 K CB 0.747 33.275 32.500 0.045 0.000 1.117 194 K HN 0.305 nan 8.250 nan 0.000 0.443 195 L N 3.887 125.153 121.223 0.071 0.000 2.272 195 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 195 L C -0.906 176.008 176.870 0.073 0.000 1.032 195 L CA 0.390 55.281 54.840 0.084 0.000 0.810 195 L CB 1.663 43.756 42.059 0.057 0.000 1.205 195 L HN 0.601 nan 8.230 nan 0.000 0.422 196 T N 6.841 121.459 114.554 0.107 0.000 2.840 196 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 196 T C -1.017 173.775 174.700 0.154 0.000 0.991 196 T CA -0.599 61.550 62.100 0.080 0.000 0.964 196 T CB 0.398 69.286 68.868 0.034 0.000 0.954 196 T HN 0.728 nan 8.240 nan 0.000 0.438 197 L N 3.213 124.532 121.223 0.161 0.000 2.356 197 L HA 0.820 5.160 4.340 -0.000 0.000 0.277 197 L C -0.436 176.499 176.870 0.109 0.000 0.996 197 L CA -1.074 53.907 54.840 0.236 0.000 0.822 197 L CB 1.537 43.772 42.059 0.294 0.000 1.256 197 L HN 0.442 nan 8.230 nan 0.000 0.413 198 R N 4.916 125.459 120.500 0.072 0.000 2.229 198 R HA 0.704 5.044 4.340 -0.000 0.000 0.328 198 R C -0.900 175.320 176.300 -0.133 0.000 1.009 198 R CA -0.344 55.611 56.100 -0.242 0.000 0.864 198 R CB 1.596 31.784 30.300 -0.186 0.000 1.085 198 R HN 0.662 nan 8.270 nan 0.000 0.453 199 I N 2.060 122.426 120.570 -0.339 0.000 2.474 199 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 199 I C -0.261 175.788 176.117 -0.113 0.000 1.005 199 I CA -0.744 60.570 61.300 0.023 0.000 1.113 199 I CB 1.689 39.804 38.000 0.191 0.000 1.289 199 I HN 0.359 nan 8.210 nan 0.000 0.436 200 W N 3.589 124.989 121.300 0.166 0.000 2.606 200 W HA 0.544 5.204 4.660 -0.000 0.000 0.332 200 W C -0.589 176.001 176.519 0.120 0.000 1.052 200 W CA -0.455 56.990 57.345 0.167 0.000 1.223 200 W CB 2.518 32.062 29.460 0.138 0.000 1.383 200 W HN 0.332 nan 8.180 nan 0.000 0.524 201 T N 0.937 115.667 114.554 0.294 0.000 2.933 201 T HA 0.020 4.370 4.350 -0.000 0.000 0.305 201 T C 0.655 175.450 174.700 0.158 0.000 1.092 201 T CA -0.548 61.669 62.100 0.195 0.000 1.008 201 T CB 1.795 70.746 68.868 0.139 0.000 1.102 201 T HN 0.412 nan 8.240 nan 0.000 0.469 202 D N 0.798 121.273 120.400 0.125 0.000 2.354 202 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 202 D C 1.586 177.930 176.300 0.073 0.000 0.970 202 D CA 1.440 55.495 54.000 0.093 0.000 0.905 202 D CB -0.166 40.678 40.800 0.073 0.000 0.903 202 D HN 0.959 nan 8.370 nan 0.000 0.508 203 G N -0.888 107.954 108.800 0.071 0.000 2.391 203 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.204 203 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.204 203 G C 1.267 176.187 174.900 0.033 0.000 1.012 203 G CA 0.559 45.690 45.100 0.051 0.000 0.651 203 G HN 0.335 nan 8.290 nan 0.000 0.494 204 S N -0.187 115.528 115.700 0.025 0.000 2.389 204 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 204 S C 1.665 176.263 174.600 -0.004 0.000 1.048 204 S CA 3.128 61.326 58.200 -0.003 0.000 1.117 204 S CB -0.524 62.671 63.200 -0.008 0.000 1.020 204 S HN 1.859 nan 8.310 nan 0.000 0.430 205 V N -2.034 117.889 119.914 0.016 0.000 3.284 205 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 205 V C 0.116 176.235 176.094 0.041 0.000 1.190 205 V CA -0.523 61.788 62.300 0.019 0.000 1.038 205 V CB 1.355 33.189 31.823 0.019 0.000 1.198 205 V HN 0.228 nan 8.190 nan 0.000 0.465 206 T N 0.107 114.689 114.554 0.047 0.000 2.950 206 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 206 T C -2.082 172.680 174.700 0.103 0.000 1.035 206 T CA -1.467 60.673 62.100 0.066 0.000 1.028 206 T CB 1.720 70.622 68.868 0.057 0.000 1.109 206 T HN 0.711 nan 8.240 nan 0.000 0.514 207 P HA -0.095 nan 4.420 nan 0.000 0.215 207 P C 1.714 179.225 177.300 0.351 0.000 1.157 207 P CA 0.470 63.717 63.100 0.245 0.000 0.868 207 P CB 0.088 31.863 31.700 0.125 0.000 0.788 208 L N 0.403 121.859 121.223 0.388 0.000 1.971 208 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 208 L C 2.023 178.882 176.870 -0.019 0.000 1.072 208 L CA 2.264 57.180 54.840 0.127 0.000 0.758 208 L CB -1.552 40.607 42.059 0.166 0.000 0.889 208 L HN 0.049 nan 8.230 nan 0.000 0.433 209 E N -0.415 119.799 120.200 0.024 0.000 2.049 209 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 209 E C 2.160 178.751 176.600 -0.014 0.000 1.007 209 E CA 1.644 58.041 56.400 -0.006 0.000 0.809 209 E CB -0.236 29.469 29.700 0.008 0.000 0.749 209 E HN 0.634 nan 8.360 nan 0.000 0.450 210 A N 1.299 124.133 122.820 0.023 0.000 1.859 210 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 210 A C 2.246 179.827 177.584 -0.005 0.000 1.198 210 A CA 1.827 53.883 52.037 0.031 0.000 0.629 210 A CB -0.971 18.080 19.000 0.085 0.000 0.830 210 A HN 0.293 nan 8.150 nan 0.000 0.446 211 L N 0.778 121.978 121.223 -0.038 0.000 2.021 211 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 211 L C 1.848 178.637 176.870 -0.136 0.000 1.074 211 L CA 2.857 57.624 54.840 -0.122 0.000 0.760 211 L CB -1.160 40.679 42.059 -0.366 0.000 0.889 211 L HN 0.570 nan 8.230 nan 0.000 0.433 212 N N -1.073 117.537 118.700 -0.149 0.000 2.043 212 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 212 N C 1.875 177.329 175.510 -0.093 0.000 1.037 212 N CA 1.422 54.389 53.050 -0.139 0.000 0.851 212 N CB -0.313 38.099 38.487 -0.124 0.000 1.027 212 N HN 0.460 nan 8.380 nan 0.000 0.422 213 Q N 0.726 120.488 119.800 -0.063 0.000 2.112 213 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 213 Q C 2.007 177.985 176.000 -0.037 0.000 0.987 213 Q CA 1.842 57.621 55.803 -0.041 0.000 0.858 213 Q CB -0.248 28.477 28.738 -0.022 0.000 0.905 213 Q HN 0.444 nan 8.270 nan 0.000 0.420 214 A N -0.179 122.619 122.820 -0.037 0.000 1.841 214 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 214 A C 2.235 179.789 177.584 -0.050 0.000 1.199 214 A CA 2.389 54.407 52.037 -0.032 0.000 0.621 214 A CB -1.595 17.392 19.000 -0.022 0.000 0.835 214 A HN 0.560 nan 8.150 nan 0.000 0.445 215 V N -1.268 118.602 119.914 -0.073 0.000 2.453 215 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 215 V C 2.145 178.198 176.094 -0.068 0.000 1.068 215 V CA 2.966 65.216 62.300 -0.083 0.000 1.070 215 V CB -1.028 30.721 31.823 -0.122 0.000 0.664 215 V HN 0.655 nan 8.190 nan 0.000 0.461 216 E N 1.000 121.162 120.200 -0.063 0.000 2.047 216 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 216 E C 1.968 178.557 176.600 -0.018 0.000 0.987 216 E CA 2.061 58.432 56.400 -0.049 0.000 0.799 216 E CB -0.471 29.201 29.700 -0.048 0.000 0.752 216 E HN 0.723 nan 8.360 nan 0.000 0.449 217 I N 0.487 121.056 120.570 -0.003 0.000 2.335 217 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 217 I C 2.274 178.423 176.117 0.053 0.000 1.129 217 I CA 0.493 61.821 61.300 0.047 0.000 1.402 217 I CB -0.306 37.696 38.000 0.003 0.000 1.069 217 I HN 0.240 nan 8.210 nan 0.000 0.424 218 L N 0.793 122.006 121.223 -0.017 0.000 2.005 218 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 218 L C 2.637 179.534 176.870 0.045 0.000 1.072 218 L CA 1.731 56.564 54.840 -0.012 0.000 0.744 218 L CB -0.693 41.345 42.059 -0.034 0.000 0.895 218 L HN 0.059 nan 8.230 nan 0.000 0.433 219 R N -0.548 119.952 120.500 0.001 0.000 2.080 219 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 219 R C 2.208 178.481 176.300 -0.044 0.000 1.137 219 R CA 1.946 58.035 56.100 -0.019 0.000 0.943 219 R CB -0.234 30.035 30.300 -0.052 0.000 0.846 219 R HN 0.347 nan 8.270 nan 0.000 0.431 220 E N -0.868 119.290 120.200 -0.070 0.000 2.171 220 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 220 E C 1.750 178.084 176.600 -0.442 0.000 0.997 220 E CA 1.622 57.883 56.400 -0.233 0.000 0.810 220 E CB -0.101 29.510 29.700 -0.149 0.000 0.738 220 E HN 0.438 nan 8.360 nan 0.000 0.467 221 H N -1.114 117.826 119.070 -0.216 0.000 2.470 221 H HA 0.101 4.657 4.556 -0.000 0.000 0.289 221 H C 1.592 176.890 175.328 -0.049 0.000 1.033 221 H CA 0.854 56.862 56.048 -0.067 0.000 1.331 221 H CB 0.088 29.893 29.762 0.072 0.000 1.414 221 H HN 0.108 nan 8.280 nan 0.000 0.545 222 L N 0.117 121.439 121.223 0.166 0.000 2.376 222 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 222 L C 2.258 179.322 176.870 0.323 0.000 1.133 222 L CA 1.466 56.531 54.840 0.376 0.000 0.816 222 L CB -0.289 41.901 42.059 0.217 0.000 0.933 222 L HN 0.440 nan 8.230 nan 0.000 0.449 223 T N -4.779 109.772 114.554 -0.004 0.000 3.043 223 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 223 T C 1.542 176.223 174.700 -0.032 0.000 1.094 223 T CA 0.372 62.441 62.100 -0.052 0.000 1.127 223 T CB -0.376 68.368 68.868 -0.206 0.000 0.905 223 T HN 0.146 nan 8.240 nan 0.000 0.490 224 Y N 0.790 121.024 120.300 -0.110 0.000 2.716 224 Y HA 0.260 4.810 4.550 -0.000 0.000 0.302 224 Y C 0.933 176.698 175.900 -0.227 0.000 1.160 224 Y CA -0.961 57.003 58.100 -0.227 0.000 1.362 224 Y CB -1.097 37.136 38.460 -0.379 0.000 0.988 224 Y HN 0.350 nan 8.280 nan 0.000 0.546 225 F N -1.170 118.852 119.950 0.121 0.000 2.664 225 F HA 0.027 4.554 4.527 0.000 0.000 0.301 225 F C 2.060 177.888 175.800 0.047 0.000 1.126 225 F CA 0.193 58.237 58.000 0.073 0.000 1.373 225 F CB -0.289 38.742 39.000 0.051 0.000 1.042 225 F HN 0.001 nan 8.300 nan 0.000 0.535 226 S N -0.255 115.557 115.700 0.186 0.000 2.329 226 S HA -0.063 4.407 4.470 -0.000 0.000 0.215 226 S C 0.760 175.411 174.600 0.085 0.000 1.031 226 S CA 0.563 58.832 58.200 0.115 0.000 0.985 226 S CB -0.462 62.785 63.200 0.078 0.000 0.917 226 S HN 0.211 nan 8.310 nan 0.000 0.441 227 N N 3.770 122.511 118.700 0.068 0.000 2.500 227 N HA 0.468 5.207 4.740 -0.000 0.000 0.236 227 N C -2.804 172.732 175.510 0.043 0.000 1.022 227 N CA -1.074 52.004 53.050 0.046 0.000 0.935 227 N CB 0.566 39.072 38.487 0.032 0.000 1.147 227 N HN 0.319 nan 8.380 nan 0.000 0.512 228 P HA 0.150 nan 4.420 nan 0.000 0.271 228 P C -0.219 177.097 177.300 0.026 0.000 1.244 228 P CA 0.039 63.163 63.100 0.041 0.000 0.793 228 P CB 0.788 32.511 31.700 0.038 0.000 0.984 229 Q N 0.000 119.813 119.800 0.022 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 229 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481