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 2e3d_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKVKKAVIPV AGLGTRMLPA TKAIPKEMLP LVDKPLIQYV VNECIAAGIT DATA SEQUENCE EIVLVTHSSK NSIENHFDTS FELEAMLXXX XKRQLLDEVQ SICPPHVTIM DATA SEQUENCE QVRQGXXKGL GHAVLCAHPV VGDEPVAVIL PDVILDEYES DLSQDNLAEM DATA SEQUENCE IRRFDETGHS QIMVEPVADV TAYGVVDCKG VELAPGESVP MVGVVEXXXX DATA SEQUENCE XXXPSNLAIV GRYVLSADIW PLLAKTXXGA GDEIQLTDAI DMLIEKETVE DATA SEQUENCE AYHMKGKSHD CGNKLGYMQA FVEYGIRHNT LGTEFKAWLE EEM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.755 174.700 0.092 0.000 1.109 6 T CA 0.000 62.141 62.100 0.068 0.000 1.349 6 T CB 0.000 68.900 68.868 0.053 0.000 0.612 7 K N 1.171 121.655 120.400 0.139 0.000 2.152 7 K HA 0.001 4.320 4.320 -0.002 0.000 0.206 7 K C 0.677 177.369 176.600 0.154 0.000 1.048 7 K CA 1.146 57.543 56.287 0.183 0.000 0.933 7 K CB 0.174 32.852 32.500 0.296 0.000 0.721 7 K HN 0.411 nan 8.250 nan 0.000 0.447 8 V N 3.534 123.516 119.914 0.114 0.000 2.320 8 V HA 0.118 4.237 4.120 -0.002 0.000 0.265 8 V C 0.756 176.865 176.094 0.026 0.000 1.048 8 V CA -0.221 62.092 62.300 0.020 0.000 0.865 8 V CB 1.092 32.876 31.823 -0.065 0.000 1.043 8 V HN 0.229 nan 8.190 nan 0.000 0.474 9 K N 2.619 123.037 120.400 0.030 0.000 2.425 9 K HA 0.335 4.653 4.320 -0.002 0.000 0.201 9 K C 0.193 176.802 176.600 0.014 0.000 1.128 9 K CA -0.282 56.021 56.287 0.027 0.000 1.000 9 K CB 0.864 33.386 32.500 0.037 0.000 0.961 9 K HN 0.377 nan 8.250 nan 0.000 0.555 10 K N 1.894 122.304 120.400 0.017 0.000 2.206 10 K HA 0.494 4.812 4.320 -0.002 0.000 0.264 10 K C -1.031 175.575 176.600 0.011 0.000 0.967 10 K CA -0.431 55.867 56.287 0.017 0.000 0.844 10 K CB 2.090 34.616 32.500 0.044 0.000 1.099 10 K HN 0.123 nan 8.250 nan 0.000 0.441 11 A N 2.824 125.643 122.820 -0.001 0.000 2.318 11 A HA 0.458 4.777 4.320 -0.002 0.000 0.317 11 A C -0.488 177.100 177.584 0.007 0.000 1.159 11 A CA -0.717 51.318 52.037 -0.003 0.000 0.799 11 A CB 0.991 19.982 19.000 -0.016 0.000 1.194 11 A HN 0.426 nan 8.150 nan 0.000 0.479 12 V N 4.140 124.068 119.914 0.022 0.000 2.407 12 V HA 0.328 4.447 4.120 -0.002 0.000 0.278 12 V C -0.213 175.893 176.094 0.019 0.000 1.037 12 V CA -0.010 62.308 62.300 0.030 0.000 0.900 12 V CB 0.976 32.832 31.823 0.055 0.000 0.983 12 V HN 0.698 nan 8.190 nan 0.000 0.459 13 I N 7.364 127.942 120.570 0.014 0.000 2.405 13 I HA 0.336 4.505 4.170 -0.002 0.000 0.280 13 I C -2.534 173.599 176.117 0.027 0.000 1.027 13 I CA -2.064 59.248 61.300 0.020 0.000 1.161 13 I CB 1.928 39.934 38.000 0.010 0.000 1.300 13 I HN 0.410 nan 8.210 nan 0.000 0.463 14 P HA 0.022 nan 4.420 nan 0.000 0.269 14 P C 0.421 177.745 177.300 0.040 0.000 1.252 14 P CA 0.123 63.245 63.100 0.037 0.000 0.780 14 P CB 0.586 32.307 31.700 0.035 0.000 0.829 15 V N 0.377 120.318 119.914 0.045 0.000 2.967 15 V HA 0.603 4.722 4.120 -0.002 0.000 0.364 15 V C 0.925 177.049 176.094 0.050 0.000 1.373 15 V CA 0.309 62.635 62.300 0.043 0.000 1.193 15 V CB 0.190 32.043 31.823 0.049 0.000 1.236 15 V HN 0.333 nan 8.190 nan 0.000 0.582 16 A N 0.242 123.099 122.820 0.061 0.000 2.348 16 A HA 0.748 5.067 4.320 -0.002 0.000 0.224 16 A C 1.277 178.883 177.584 0.037 0.000 1.227 16 A CA 0.539 52.633 52.037 0.095 0.000 0.885 16 A CB -0.113 18.968 19.000 0.135 0.000 0.933 16 A HN 0.933 nan 8.150 nan 0.000 0.506 17 G N -0.401 108.401 108.800 0.002 0.000 2.537 17 G HA2 0.511 4.469 3.960 -0.002 0.000 0.273 17 G HA3 0.511 4.469 3.960 -0.002 0.000 0.273 17 G C -0.321 174.519 174.900 -0.101 0.000 1.189 17 G CA -0.559 44.520 45.100 -0.036 0.000 0.881 17 G HN 0.256 nan 8.290 nan 0.000 0.535 18 L N 0.768 121.914 121.223 -0.128 0.000 2.295 18 L HA 0.484 4.822 4.340 -0.002 0.000 0.285 18 L C 0.888 177.710 176.870 -0.080 0.000 1.035 18 L CA -0.819 53.935 54.840 -0.142 0.000 0.806 18 L CB 1.848 43.812 42.059 -0.159 0.000 1.214 18 L HN 0.610 nan 8.230 nan 0.000 0.426 19 G N 0.991 109.748 108.800 -0.071 0.000 3.286 19 G HA2 0.209 4.168 3.960 -0.002 0.000 0.303 19 G HA3 0.209 4.168 3.960 -0.002 0.000 0.303 19 G C 0.926 175.797 174.900 -0.048 0.000 0.974 19 G CA -0.261 44.806 45.100 -0.054 0.000 1.635 19 G HN 0.748 nan 8.290 nan 0.000 0.535 20 T N 1.197 115.729 114.554 -0.038 0.000 2.668 20 T HA -0.300 4.048 4.350 -0.002 0.000 0.265 20 T C 2.453 177.140 174.700 -0.022 0.000 1.041 20 T CA 1.509 63.593 62.100 -0.027 0.000 1.160 20 T CB -0.075 68.781 68.868 -0.020 0.000 0.857 20 T HN 0.486 nan 8.240 nan 0.000 0.455 21 R N -0.216 120.272 120.500 -0.020 0.000 2.235 21 R HA 0.135 4.473 4.340 -0.002 0.000 0.213 21 R C 1.267 177.557 176.300 -0.017 0.000 1.059 21 R CA 0.638 56.732 56.100 -0.011 0.000 0.997 21 R CB -0.003 30.296 30.300 -0.002 0.000 0.884 21 R HN 0.317 nan 8.270 nan 0.000 0.462 22 M N 0.371 119.948 119.600 -0.039 0.000 2.404 22 M HA 0.192 4.671 4.480 -0.002 0.000 0.271 22 M C -0.079 176.195 176.300 -0.042 0.000 1.128 22 M CA -0.214 55.053 55.300 -0.056 0.000 0.982 22 M CB -0.069 32.459 32.600 -0.122 0.000 1.445 22 M HN -0.021 nan 8.290 nan 0.000 0.495 23 L N 2.303 123.509 121.223 -0.029 0.000 2.467 23 L HA 0.080 4.419 4.340 -0.002 0.000 0.270 23 L C -0.704 176.159 176.870 -0.011 0.000 1.205 23 L CA -0.848 53.979 54.840 -0.022 0.000 0.828 23 L CB 0.179 42.227 42.059 -0.018 0.000 1.101 23 L HN 0.082 nan 8.230 nan 0.000 0.479 24 P HA 0.037 nan 4.420 nan 0.000 0.249 24 P C 0.912 178.203 177.300 -0.015 0.000 1.229 24 P CA 0.321 63.415 63.100 -0.011 0.000 0.788 24 P CB 0.299 31.995 31.700 -0.005 0.000 1.072 25 A N 1.116 123.926 122.820 -0.017 0.000 1.948 25 A HA -0.163 4.155 4.320 -0.002 0.000 0.220 25 A C 2.001 179.565 177.584 -0.033 0.000 1.177 25 A CA 2.386 54.410 52.037 -0.021 0.000 0.636 25 A CB -1.732 17.252 19.000 -0.027 0.000 0.815 25 A HN 0.384 nan 8.150 nan 0.000 0.449 26 T N -2.790 111.737 114.554 -0.045 0.000 3.188 26 T HA 0.190 4.538 4.350 -0.002 0.000 0.250 26 T C 1.351 176.028 174.700 -0.038 0.000 1.077 26 T CA 0.651 62.721 62.100 -0.050 0.000 0.967 26 T CB 0.175 69.003 68.868 -0.066 0.000 1.006 26 T HN 0.530 nan 8.240 nan 0.000 0.552 27 K N 1.672 122.056 120.400 -0.027 0.000 2.032 27 K HA 0.009 4.328 4.320 -0.002 0.000 0.209 27 K C 1.986 178.577 176.600 -0.015 0.000 1.048 27 K CA 1.505 57.780 56.287 -0.020 0.000 0.927 27 K CB -0.300 32.193 32.500 -0.012 0.000 0.712 27 K HN 0.432 nan 8.250 nan 0.000 0.441 28 A N 0.588 123.402 122.820 -0.010 0.000 2.469 28 A HA 0.270 4.589 4.320 -0.002 0.000 0.245 28 A C 0.561 178.144 177.584 -0.001 0.000 1.221 28 A CA -0.526 51.510 52.037 -0.002 0.000 0.946 28 A CB 0.054 19.056 19.000 0.004 0.000 1.049 28 A HN 0.420 nan 8.150 nan 0.000 0.529 29 I N -3.557 117.005 120.570 -0.012 0.000 2.828 29 I HA 0.668 4.836 4.170 -0.002 0.000 0.302 29 I C -3.327 172.774 176.117 -0.027 0.000 1.101 29 I CA -2.988 58.304 61.300 -0.013 0.000 1.031 29 I CB 2.264 40.256 38.000 -0.013 0.000 1.231 29 I HN -0.243 nan 8.210 nan 0.000 0.427 30 P HA 0.184 nan 4.420 nan 0.000 0.271 30 P C -0.103 177.166 177.300 -0.052 0.000 1.216 30 P CA -0.481 62.600 63.100 -0.030 0.000 0.776 30 P CB 0.760 32.457 31.700 -0.005 0.000 0.881 31 K N 1.719 122.081 120.400 -0.065 0.000 2.209 31 K HA -0.179 4.139 4.320 -0.002 0.000 0.204 31 K C 0.789 177.336 176.600 -0.089 0.000 1.048 31 K CA 1.635 57.864 56.287 -0.097 0.000 0.940 31 K CB -0.336 32.107 32.500 -0.095 0.000 0.729 31 K HN 0.245 nan 8.250 nan 0.000 0.451 32 E N 0.159 120.332 120.200 -0.045 0.000 2.478 32 E HA 0.023 4.372 4.350 -0.002 0.000 0.198 32 E C 1.190 177.770 176.600 -0.033 0.000 1.046 32 E CA 0.660 57.049 56.400 -0.018 0.000 0.870 32 E CB 0.126 29.839 29.700 0.021 0.000 0.818 32 E HN 0.286 nan 8.360 nan 0.000 0.527 33 M N -0.006 119.561 119.600 -0.054 0.000 2.333 33 M HA 0.184 4.662 4.480 -0.002 0.000 0.257 33 M C -0.146 176.115 176.300 -0.065 0.000 1.078 33 M CA -0.021 55.230 55.300 -0.082 0.000 1.005 33 M CB -0.070 32.489 32.600 -0.069 0.000 1.444 33 M HN 0.014 nan 8.290 nan 0.000 0.496 34 L N 3.931 125.110 121.223 -0.073 0.000 2.540 34 L HA 0.059 4.398 4.340 -0.002 0.000 0.276 34 L C -1.827 175.088 176.870 0.075 0.000 1.212 34 L CA -0.974 53.834 54.840 -0.052 0.000 0.893 34 L CB -0.228 41.656 42.059 -0.292 0.000 1.138 34 L HN -0.044 nan 8.230 nan 0.000 0.491 35 P HA 0.201 nan 4.420 nan 0.000 0.282 35 P C -0.904 176.563 177.300 0.278 0.000 1.249 35 P CA -0.444 62.772 63.100 0.193 0.000 0.806 35 P CB 1.356 33.153 31.700 0.162 0.000 0.984 36 L N 4.263 125.528 121.223 0.069 0.000 2.297 36 L HA 0.174 4.513 4.340 -0.002 0.000 0.277 36 L C 0.951 177.611 176.870 -0.350 0.000 1.040 36 L CA -0.388 54.313 54.840 -0.231 0.000 0.867 36 L CB 0.386 42.058 42.059 -0.645 0.000 1.244 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 V N 1.450 120.832 119.914 -0.886 0.000 0.670 37 V HA -0.418 3.701 4.120 -0.002 0.000 0.092 37 V C 0.524 176.449 176.094 -0.282 0.000 1.088 37 V CA 1.982 63.783 62.300 -0.831 0.000 3.165 37 V CB -0.867 30.631 31.823 -0.541 0.000 0.357 37 V HN 1.030 nan 8.190 nan 0.000 0.335 38 D N 0.188 120.533 120.400 -0.093 0.000 2.692 38 D HA 0.389 5.027 4.640 -0.002 0.000 0.290 38 D C -0.216 176.096 176.300 0.019 0.000 1.455 38 D CA -0.097 53.893 54.000 -0.016 0.000 0.796 38 D CB 0.359 41.160 40.800 0.001 0.000 1.131 38 D HN 0.726 nan 8.370 nan 0.000 0.467 39 K N 1.049 121.478 120.400 0.048 0.000 2.464 39 K HA 0.458 4.777 4.320 -0.002 0.000 0.253 39 K C -2.911 173.736 176.600 0.078 0.000 0.933 39 K CA -1.845 54.444 56.287 0.003 0.000 0.801 39 K CB 3.179 35.557 32.500 -0.202 0.000 1.271 39 K HN -0.134 nan 8.250 nan 0.000 0.430 40 P HA 0.074 nan 4.420 nan 0.000 0.274 40 P C 0.577 177.941 177.300 0.106 0.000 1.237 40 P CA -0.272 62.788 63.100 -0.067 0.000 0.793 40 P CB 0.799 32.294 31.700 -0.342 0.000 0.977 41 L N 1.310 122.590 121.223 0.094 0.000 2.043 41 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 41 L C 2.461 179.444 176.870 0.188 0.000 1.075 41 L CA 1.403 56.324 54.840 0.136 0.000 0.752 41 L CB -0.772 41.307 42.059 0.033 0.000 0.891 41 L HN 0.323 nan 8.230 nan 0.000 0.432 42 I N -0.135 120.510 120.570 0.124 0.000 2.454 42 I HA -0.304 3.864 4.170 -0.002 0.000 0.254 42 I C 2.531 178.830 176.117 0.302 0.000 1.156 42 I CA 1.402 62.820 61.300 0.196 0.000 1.433 42 I CB -0.363 37.776 38.000 0.231 0.000 1.082 42 I HN 0.314 nan 8.210 nan 0.000 0.432 43 Q N -0.971 118.955 119.800 0.210 0.000 2.083 43 Q HA -0.236 4.103 4.340 -0.002 0.000 0.198 43 Q C 2.185 178.220 176.000 0.058 0.000 0.969 43 Q CA 1.647 57.569 55.803 0.198 0.000 0.838 43 Q CB -0.259 28.471 28.738 -0.012 0.000 0.900 43 Q HN 0.556 nan 8.270 nan 0.000 0.436 44 Y N -0.396 119.934 120.300 0.051 0.000 2.181 44 Y HA -0.234 4.314 4.550 -0.002 0.000 0.288 44 Y C 2.293 178.218 175.900 0.041 0.000 1.146 44 Y CA 1.271 59.380 58.100 0.016 0.000 1.164 44 Y CB -0.236 38.194 38.460 -0.049 0.000 0.982 44 Y HN -0.015 nan 8.280 nan 0.000 0.515 45 V N -1.239 118.809 119.914 0.223 0.000 2.295 45 V HA -0.266 3.852 4.120 -0.002 0.000 0.246 45 V C 2.216 178.359 176.094 0.081 0.000 1.049 45 V CA 1.646 64.027 62.300 0.136 0.000 1.024 45 V CB -0.921 30.970 31.823 0.112 0.000 0.648 45 V HN 0.215 nan 8.190 nan 0.000 0.447 46 V N 0.616 120.575 119.914 0.075 0.000 2.295 46 V HA -0.244 3.874 4.120 -0.002 0.000 0.246 46 V C 2.372 178.475 176.094 0.015 0.000 1.049 46 V CA 2.163 64.457 62.300 -0.009 0.000 1.024 46 V CB -0.906 30.864 31.823 -0.089 0.000 0.648 46 V HN 0.553 nan 8.190 nan 0.000 0.447 47 N N 0.078 118.811 118.700 0.054 0.000 2.149 47 N HA -0.215 4.523 4.740 -0.002 0.000 0.188 47 N C 1.888 177.417 175.510 0.033 0.000 1.019 47 N CA 1.703 54.772 53.050 0.032 0.000 0.857 47 N CB -0.330 38.158 38.487 0.002 0.000 0.997 47 N HN 0.698 nan 8.380 nan 0.000 0.426 48 E N 0.142 120.372 120.200 0.050 0.000 2.077 48 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 48 E C 1.593 178.208 176.600 0.025 0.000 0.989 48 E CA 1.005 57.432 56.400 0.047 0.000 0.800 48 E CB -0.068 29.673 29.700 0.068 0.000 0.746 48 E HN 0.294 nan 8.360 nan 0.000 0.452 49 C N 0.427 119.735 119.300 0.013 0.000 2.425 49 C HA -0.067 4.391 4.460 -0.002 0.000 0.277 49 C C 2.595 177.587 174.990 0.002 0.000 1.280 49 C CA 0.402 59.418 59.018 -0.003 0.000 1.744 49 C CB -0.834 26.891 27.740 -0.025 0.000 1.989 49 C HN 0.493 nan 8.230 nan 0.000 0.491 50 I N 1.312 121.885 120.570 0.004 0.000 2.252 50 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 50 I C 2.778 178.927 176.117 0.055 0.000 1.102 50 I CA 1.484 62.800 61.300 0.027 0.000 1.385 50 I CB -0.592 37.419 38.000 0.019 0.000 1.064 50 I HN 0.249 nan 8.210 nan 0.000 0.414 51 A N 0.853 123.696 122.820 0.039 0.000 1.948 51 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 51 A C 2.397 179.998 177.584 0.029 0.000 1.177 51 A CA 1.961 54.019 52.037 0.035 0.000 0.636 51 A CB -0.814 18.202 19.000 0.026 0.000 0.815 51 A HN 0.449 nan 8.150 nan 0.000 0.449 52 A N -2.007 120.826 122.820 0.021 0.000 2.239 52 A HA 0.381 4.699 4.320 -0.002 0.000 0.209 52 A C 1.812 179.409 177.584 0.021 0.000 1.171 52 A CA 1.312 53.356 52.037 0.012 0.000 0.768 52 A CB -0.979 18.019 19.000 -0.004 0.000 0.790 52 A HN 1.984 nan 8.150 nan 0.000 0.478 53 G N -1.287 107.537 108.800 0.040 0.000 2.141 53 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.231 53 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.231 53 G C 0.037 174.971 174.900 0.055 0.000 0.984 53 G CA 0.055 45.188 45.100 0.055 0.000 0.660 53 G HN 0.344 nan 8.290 nan 0.000 0.525 54 I N 1.901 122.491 120.570 0.035 0.000 2.474 54 I HA 0.287 4.455 4.170 -0.002 0.000 0.287 54 I C 1.678 177.799 176.117 0.007 0.000 1.048 54 I CA 1.083 62.391 61.300 0.013 0.000 1.383 54 I CB 1.305 39.299 38.000 -0.011 0.000 1.412 54 I HN 0.290 nan 8.210 nan 0.000 0.531 55 T N 1.005 115.562 114.554 0.004 0.000 3.040 55 T HA 0.294 4.643 4.350 -0.002 0.000 0.266 55 T C 0.317 174.978 174.700 -0.065 0.000 1.005 55 T CA -0.258 61.826 62.100 -0.026 0.000 0.906 55 T CB 0.196 69.108 68.868 0.072 0.000 1.082 55 T HN 0.542 nan 8.240 nan 0.000 0.531 56 E N 0.832 121.003 120.200 -0.048 0.000 2.255 56 E HA 0.589 4.938 4.350 -0.002 0.000 0.256 56 E C -1.515 175.050 176.600 -0.059 0.000 0.887 56 E CA -0.433 55.935 56.400 -0.053 0.000 0.782 56 E CB 2.064 31.749 29.700 -0.025 0.000 1.214 56 E HN 0.329 nan 8.360 nan 0.000 0.417 57 I N 2.810 123.325 120.570 -0.091 0.000 2.354 57 I HA 0.266 4.435 4.170 -0.002 0.000 0.292 57 I C -0.732 175.341 176.117 -0.074 0.000 0.989 57 I CA -0.938 60.306 61.300 -0.093 0.000 1.188 57 I CB 1.657 39.561 38.000 -0.159 0.000 1.342 57 I HN 0.238 nan 8.210 nan 0.000 0.457 58 V N 7.609 127.499 119.914 -0.040 0.000 2.311 58 V HA 0.324 4.443 4.120 -0.002 0.000 0.275 58 V C 0.088 176.174 176.094 -0.013 0.000 1.022 58 V CA -0.598 61.689 62.300 -0.021 0.000 0.830 58 V CB 0.783 32.608 31.823 0.003 0.000 1.012 58 V HN 0.452 nan 8.190 nan 0.000 0.452 59 L N 5.335 126.548 121.223 -0.016 0.000 2.313 59 L HA 0.405 4.744 4.340 -0.002 0.000 0.282 59 L C -0.129 176.752 176.870 0.018 0.000 1.092 59 L CA -0.374 54.468 54.840 0.004 0.000 0.831 59 L CB 1.231 43.297 42.059 0.012 0.000 1.159 59 L HN 0.337 nan 8.230 nan 0.000 0.442 60 V N 3.433 123.363 119.914 0.027 0.000 2.334 60 V HA 0.269 4.387 4.120 -0.002 0.000 0.267 60 V C 0.444 176.570 176.094 0.053 0.000 1.040 60 V CA -0.010 62.308 62.300 0.031 0.000 0.866 60 V CB 1.089 32.928 31.823 0.027 0.000 1.019 60 V HN 0.850 nan 8.190 nan 0.000 0.468 61 T N 3.272 117.863 114.554 0.061 0.000 2.768 61 T HA 0.504 4.852 4.350 -0.002 0.000 0.268 61 T C -1.070 173.709 174.700 0.131 0.000 0.969 61 T CA -0.359 61.796 62.100 0.093 0.000 1.008 61 T CB 1.436 70.350 68.868 0.078 0.000 1.371 61 T HN 0.766 nan 8.240 nan 0.000 0.587 62 H N -0.428 118.658 119.070 0.028 0.000 2.928 62 H HA 0.348 4.903 4.556 -0.002 0.000 0.371 62 H C 1.264 176.605 175.328 0.022 0.000 1.186 62 H CA 0.092 56.155 56.048 0.025 0.000 1.134 62 H CB 2.102 31.878 29.762 0.024 0.000 1.824 62 H HN 0.673 nan 8.280 nan 0.000 0.554 63 S N 1.409 116.795 115.700 -0.523 0.000 2.387 63 S HA -0.215 4.253 4.470 -0.002 0.000 0.230 63 S C 1.655 176.255 174.600 0.001 0.000 1.035 63 S CA 1.544 59.605 58.200 -0.232 0.000 1.014 63 S CB -0.501 62.533 63.200 -0.277 0.000 0.836 63 S HN 0.564 nan 8.310 nan 0.000 0.466 64 S N 0.848 116.693 115.700 0.240 0.000 2.701 64 S HA 0.234 4.702 4.470 -0.002 0.000 0.220 64 S C 0.785 175.480 174.600 0.158 0.000 0.954 64 S CA -0.436 57.902 58.200 0.229 0.000 0.936 64 S CB -0.212 63.162 63.200 0.289 0.000 0.777 64 S HN 0.444 nan 8.310 nan 0.000 0.518 65 K N 0.996 121.483 120.400 0.144 0.000 2.618 65 K HA 0.275 4.593 4.320 -0.002 0.000 0.207 65 K C 0.185 176.836 176.600 0.084 0.000 1.058 65 K CA -0.235 56.114 56.287 0.103 0.000 1.086 65 K CB -0.057 32.512 32.500 0.114 0.000 0.827 65 K HN 0.172 nan 8.250 nan 0.000 0.481 66 N N 1.808 120.550 118.700 0.070 0.000 2.430 66 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 66 N C 1.594 177.147 175.510 0.071 0.000 1.032 66 N CA 1.371 54.459 53.050 0.063 0.000 0.893 66 N CB 0.060 38.574 38.487 0.045 0.000 0.957 66 N HN 0.257 nan 8.380 nan 0.000 0.442 67 S N -0.453 115.287 115.700 0.065 0.000 2.399 67 S HA -0.108 4.360 4.470 -0.002 0.000 0.231 67 S C 1.964 176.619 174.600 0.091 0.000 1.022 67 S CA 0.731 58.968 58.200 0.062 0.000 0.983 67 S CB -0.519 62.704 63.200 0.039 0.000 0.803 67 S HN 0.340 nan 8.310 nan 0.000 0.480 68 I N 2.562 123.199 120.570 0.111 0.000 2.202 68 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 68 I C 2.828 179.123 176.117 0.296 0.000 1.091 68 I CA 1.621 63.030 61.300 0.182 0.000 1.368 68 I CB -0.473 37.635 38.000 0.179 0.000 1.058 68 I HN 0.406 nan 8.210 nan 0.000 0.410 69 E N 0.837 121.169 120.200 0.219 0.000 2.077 69 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 69 E C 1.685 178.399 176.600 0.191 0.000 0.989 69 E CA 1.139 57.672 56.400 0.220 0.000 0.800 69 E CB -0.479 29.296 29.700 0.124 0.000 0.746 69 E HN 0.495 nan 8.360 nan 0.000 0.452 70 N N 0.853 119.629 118.700 0.126 0.000 2.223 70 N HA -0.166 4.573 4.740 -0.002 0.000 0.185 70 N C 1.702 177.235 175.510 0.037 0.000 1.016 70 N CA 1.139 54.235 53.050 0.076 0.000 0.863 70 N CB -0.463 38.059 38.487 0.059 0.000 0.983 70 N HN 0.340 nan 8.380 nan 0.000 0.429 71 H N -0.621 118.403 119.070 -0.077 0.000 2.423 71 H HA 0.023 4.578 4.556 -0.002 0.000 0.297 71 H C 1.194 176.284 175.328 -0.397 0.000 1.075 71 H CA 1.506 57.384 56.048 -0.284 0.000 1.342 71 H CB -0.210 29.273 29.762 -0.465 0.000 1.395 71 H HN 0.172 nan 8.280 nan 0.000 0.530 72 F N -0.528 119.411 119.950 -0.018 0.000 2.754 72 F HA 0.112 4.638 4.527 -0.003 0.000 0.297 72 F C 1.113 176.878 175.800 -0.058 0.000 1.122 72 F CA 0.037 58.002 58.000 -0.059 0.000 1.400 72 F CB 0.238 39.243 39.000 0.008 0.000 1.117 72 F HN 0.142 nan 8.300 nan 0.000 0.587 73 D N 0.122 120.577 120.400 0.092 0.000 2.432 73 D HA 0.099 4.738 4.640 -0.002 0.000 0.258 73 D C 0.029 176.336 176.300 0.012 0.000 1.146 73 D CA -0.150 53.885 54.000 0.058 0.000 1.015 73 D CB 1.121 41.957 40.800 0.060 0.000 1.107 73 D HN -0.051 nan 8.370 nan 0.000 0.529 74 T N -0.928 113.642 114.554 0.027 0.000 2.771 74 T HA 0.393 4.741 4.350 -0.002 0.000 0.291 74 T C -0.217 174.515 174.700 0.053 0.000 0.954 74 T CA -0.720 61.393 62.100 0.021 0.000 1.045 74 T CB 0.384 69.274 68.868 0.037 0.000 0.917 74 T HN 0.117 nan 8.240 nan 0.000 0.484 75 S N 4.903 120.620 115.700 0.028 0.000 3.530 75 S HA 0.170 4.639 4.470 -0.002 0.000 0.279 75 S C 0.684 175.340 174.600 0.093 0.000 1.280 75 S CA -0.823 57.411 58.200 0.057 0.000 0.946 75 S CB -0.933 62.272 63.200 0.008 0.000 1.501 75 S HN 0.723 nan 8.310 nan 0.000 0.498 76 F N 3.258 123.198 119.950 -0.017 0.000 2.041 76 F HA -0.343 4.183 4.527 -0.002 0.000 0.296 76 F C 2.416 178.209 175.800 -0.012 0.000 1.147 76 F CA 2.509 60.502 58.000 -0.013 0.000 1.214 76 F CB -0.290 38.705 39.000 -0.009 0.000 0.947 76 F HN 0.573 nan 8.300 nan 0.000 0.511 77 E N -0.197 120.165 120.200 0.269 0.000 2.171 77 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 77 E C 2.095 178.697 176.600 0.002 0.000 0.997 77 E CA 1.332 57.809 56.400 0.129 0.000 0.810 77 E CB -0.341 29.473 29.700 0.188 0.000 0.738 77 E HN 0.478 nan 8.360 nan 0.000 0.467 78 L N 1.243 122.471 121.223 0.009 0.000 2.023 78 L HA -0.118 4.220 4.340 -0.002 0.000 0.205 78 L C 1.943 178.777 176.870 -0.059 0.000 1.073 78 L CA 1.865 56.694 54.840 -0.019 0.000 0.745 78 L CB -0.335 41.717 42.059 -0.012 0.000 0.900 78 L HN 0.079 nan 8.230 nan 0.000 0.435 79 E N -0.325 119.822 120.200 -0.089 0.000 2.150 79 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 79 E C 2.091 178.589 176.600 -0.170 0.000 0.985 79 E CA 0.969 57.296 56.400 -0.122 0.000 0.814 79 E CB -0.214 29.405 29.700 -0.135 0.000 0.752 79 E HN 0.654 nan 8.360 nan 0.000 0.466 80 A N 1.205 123.887 122.820 -0.231 0.000 1.972 80 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 80 A C 2.462 179.972 177.584 -0.123 0.000 1.169 80 A CA 2.240 54.134 52.037 -0.238 0.000 0.635 80 A CB -0.638 18.209 19.000 -0.255 0.000 0.810 80 A HN 0.316 nan 8.150 nan 0.000 0.446 81 M N -0.772 118.776 119.600 -0.087 0.000 2.216 81 M HA 0.504 4.983 4.480 -0.002 0.000 0.264 81 M C 1.737 178.009 176.300 -0.048 0.000 1.080 81 M CA 1.435 56.703 55.300 -0.053 0.000 1.153 81 M CB -1.995 30.585 32.600 -0.033 0.000 1.356 81 M HN 0.869 nan 8.290 nan 0.000 0.432 88 R N 1.330 121.818 120.500 -0.020 0.000 2.122 88 R HA -0.186 4.153 4.340 -0.002 0.000 0.236 88 R C 2.373 178.662 176.300 -0.018 0.000 1.129 88 R CA 2.824 58.913 56.100 -0.019 0.000 0.925 88 R CB -1.715 28.576 30.300 -0.015 0.000 0.850 88 R HN 0.759 nan 8.270 nan 0.000 0.431 89 Q N -0.269 119.522 119.800 -0.014 0.000 1.935 89 Q HA -0.160 4.179 4.340 -0.002 0.000 0.212 89 Q C 2.489 178.479 176.000 -0.016 0.000 1.008 89 Q CA 2.138 57.934 55.803 -0.012 0.000 0.868 89 Q CB -0.362 28.372 28.738 -0.008 0.000 0.946 89 Q HN 0.602 nan 8.270 nan 0.000 0.418 90 L N 0.242 121.455 121.223 -0.017 0.000 1.997 90 L HA -0.270 4.069 4.340 -0.002 0.000 0.216 90 L C 2.503 179.355 176.870 -0.030 0.000 1.074 90 L CA 0.846 55.673 54.840 -0.021 0.000 0.763 90 L CB -0.535 41.512 42.059 -0.020 0.000 0.890 90 L HN 0.398 nan 8.230 nan 0.000 0.434 91 L N 0.007 121.211 121.223 -0.032 0.000 2.089 91 L HA -0.305 4.033 4.340 -0.002 0.000 0.213 91 L C 2.180 179.027 176.870 -0.038 0.000 1.079 91 L CA 1.908 56.725 54.840 -0.039 0.000 0.758 91 L CB -1.143 40.891 42.059 -0.041 0.000 0.891 91 L HN 0.343 nan 8.230 nan 0.000 0.433 92 D N -0.476 119.906 120.400 -0.030 0.000 2.077 92 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 92 D C 1.934 178.216 176.300 -0.031 0.000 0.983 92 D CA 1.269 55.254 54.000 -0.026 0.000 0.841 92 D CB -0.145 40.644 40.800 -0.019 0.000 0.992 92 D HN 0.278 nan 8.370 nan 0.000 0.450 93 E N 0.385 120.566 120.200 -0.031 0.000 2.208 93 E HA -0.155 4.194 4.350 -0.002 0.000 0.202 93 E C 2.112 178.678 176.600 -0.057 0.000 1.014 93 E CA 0.477 56.855 56.400 -0.037 0.000 0.819 93 E CB -0.253 29.428 29.700 -0.032 0.000 0.735 93 E HN 0.094 nan 8.360 nan 0.000 0.469 94 V N -0.107 119.769 119.914 -0.064 0.000 2.535 94 V HA -0.207 3.911 4.120 -0.002 0.000 0.246 94 V C 1.956 177.992 176.094 -0.096 0.000 1.045 94 V CA 1.660 63.904 62.300 -0.093 0.000 1.058 94 V CB -0.216 31.558 31.823 -0.080 0.000 0.689 94 V HN 0.241 nan 8.190 nan 0.000 0.461 95 Q N -0.550 119.212 119.800 -0.062 0.000 2.049 95 Q HA -0.118 4.221 4.340 -0.002 0.000 0.198 95 Q C 2.333 178.311 176.000 -0.038 0.000 0.971 95 Q CA 1.539 57.313 55.803 -0.047 0.000 0.833 95 Q CB -0.416 28.304 28.738 -0.029 0.000 0.896 95 Q HN 0.483 nan 8.270 nan 0.000 0.434 96 S N 0.324 116.006 115.700 -0.030 0.000 2.535 96 S HA -0.181 4.287 4.470 -0.002 0.000 0.259 96 S C 1.567 176.159 174.600 -0.014 0.000 0.977 96 S CA 0.597 58.788 58.200 -0.014 0.000 0.962 96 S CB -0.433 62.757 63.200 -0.017 0.000 0.742 96 S HN 0.283 nan 8.310 nan 0.000 0.530 97 I N -0.359 120.184 120.570 -0.045 0.000 2.179 97 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 97 I C 1.288 177.465 176.117 0.101 0.000 1.088 97 I CA 0.552 61.829 61.300 -0.038 0.000 1.357 97 I CB -0.240 37.621 38.000 -0.231 0.000 1.051 97 I HN 0.368 nan 8.210 nan 0.000 0.409 98 C N 3.478 122.842 119.300 0.107 0.000 2.239 98 C HA 0.421 4.880 4.460 -0.002 0.000 0.323 98 C C -1.802 173.203 174.990 0.025 0.000 1.205 98 C CA -1.963 57.121 59.018 0.111 0.000 1.584 98 C CB 0.021 27.842 27.740 0.136 0.000 2.201 98 C HN 0.163 nan 8.230 nan 0.000 0.475 99 P HA 0.240 nan 4.420 nan 0.000 0.272 99 P C -2.349 174.945 177.300 -0.009 0.000 1.240 99 P CA -0.809 62.303 63.100 0.020 0.000 0.791 99 P CB 0.380 32.123 31.700 0.072 0.000 0.978 100 P HA -0.131 nan 4.420 nan 0.000 0.222 100 P C 1.222 178.561 177.300 0.064 0.000 1.147 100 P CA 1.444 64.579 63.100 0.058 0.000 0.790 100 P CB -0.446 31.300 31.700 0.077 0.000 0.780 101 H N -2.345 116.727 119.070 0.002 0.000 2.539 101 H HA 0.199 4.754 4.556 -0.002 0.000 0.269 101 H C -0.101 175.224 175.328 -0.005 0.000 0.980 101 H CA 0.093 56.140 56.048 -0.001 0.000 1.152 101 H CB -0.483 29.279 29.762 -0.000 0.000 1.407 101 H HN -0.084 nan 8.280 nan 0.000 0.564 102 V N 1.989 121.650 119.914 -0.421 0.000 2.435 102 V HA 0.298 4.416 4.120 -0.002 0.000 0.290 102 V C 0.074 176.066 176.094 -0.170 0.000 1.030 102 V CA -0.566 61.530 62.300 -0.341 0.000 0.881 102 V CB 1.820 33.392 31.823 -0.417 0.000 0.983 102 V HN 0.293 nan 8.190 nan 0.000 0.445 103 T N 5.826 120.303 114.554 -0.129 0.000 2.807 103 T HA 0.659 5.008 4.350 -0.002 0.000 0.279 103 T C -0.407 174.228 174.700 -0.107 0.000 0.993 103 T CA -0.168 61.878 62.100 -0.089 0.000 0.970 103 T CB 1.164 69.999 68.868 -0.056 0.000 0.950 103 T HN 0.375 nan 8.240 nan 0.000 0.441 104 I N 3.871 124.379 120.570 -0.103 0.000 2.321 104 I HA 0.441 4.610 4.170 -0.002 0.000 0.291 104 I C -0.019 176.061 176.117 -0.060 0.000 0.998 104 I CA -0.394 60.833 61.300 -0.120 0.000 1.227 104 I CB 1.131 39.021 38.000 -0.185 0.000 1.368 104 I HN 0.413 nan 8.210 nan 0.000 0.466 105 M N 5.707 125.275 119.600 -0.053 0.000 2.598 105 M HA 0.487 4.966 4.480 -0.002 0.000 0.317 105 M C -0.627 175.660 176.300 -0.022 0.000 1.179 105 M CA -0.605 54.676 55.300 -0.031 0.000 0.936 105 M CB 2.041 34.623 32.600 -0.031 0.000 1.713 105 M HN 0.470 nan 8.290 nan 0.000 0.460 106 Q N 2.202 121.995 119.800 -0.011 0.000 2.305 106 Q HA 0.655 4.993 4.340 -0.002 0.000 0.271 106 Q C -2.342 173.655 176.000 -0.005 0.000 1.046 106 Q CA -0.589 55.214 55.803 -0.001 0.000 0.798 106 Q CB 2.429 31.175 28.738 0.013 0.000 1.286 106 Q HN 0.685 nan 8.270 nan 0.000 0.435 107 V N 3.180 123.093 119.914 -0.002 0.000 2.680 107 V HA 0.590 4.709 4.120 -0.002 0.000 0.309 107 V C -0.223 175.874 176.094 0.004 0.000 1.052 107 V CA -1.104 61.191 62.300 -0.008 0.000 0.908 107 V CB 1.773 33.587 31.823 -0.015 0.000 1.001 107 V HN 0.673 nan 8.190 nan 0.000 0.431 108 R N 2.125 122.627 120.500 0.002 0.000 2.357 108 R HA 0.398 4.737 4.340 -0.002 0.000 0.296 108 R C -0.070 176.247 176.300 0.028 0.000 1.052 108 R CA -0.294 55.813 56.100 0.011 0.000 0.988 108 R CB 0.877 31.173 30.300 -0.007 0.000 1.025 108 R HN 0.810 nan 8.270 nan 0.000 0.469 109 Q N 0.180 120.016 119.800 0.061 0.000 2.368 109 Q HA 0.365 4.704 4.340 -0.002 0.000 0.237 109 Q C 0.283 176.365 176.000 0.136 0.000 0.987 109 Q CA -0.120 55.748 55.803 0.108 0.000 0.896 109 Q CB 1.005 29.835 28.738 0.154 0.000 1.241 109 Q HN 0.766 nan 8.270 nan 0.000 0.485 114 G N -0.482 108.359 108.800 0.069 0.000 2.465 114 G HA2 0.397 4.355 3.960 -0.002 0.000 0.681 114 G HA3 0.397 4.355 3.960 -0.002 0.000 0.681 114 G C 0.175 175.130 174.900 0.092 0.000 1.340 114 G CA 0.323 45.465 45.100 0.069 0.000 0.884 114 G HN 2.042 nan 8.290 nan 0.000 0.650 115 L N 1.784 123.035 121.223 0.046 0.000 2.056 115 L HA 0.246 4.585 4.340 -0.002 0.000 0.207 115 L C 2.646 179.516 176.870 0.000 0.000 1.078 115 L CA 3.479 58.330 54.840 0.019 0.000 0.749 115 L CB -0.754 41.302 42.059 -0.006 0.000 0.901 115 L HN 1.187 nan 8.230 nan 0.000 0.433 116 G N -1.630 107.172 108.800 0.003 0.000 2.418 116 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.217 116 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.217 116 G C 1.548 176.475 174.900 0.046 0.000 1.158 116 G CA 1.052 46.144 45.100 -0.014 0.000 0.771 116 G HN 0.670 nan 8.290 nan 0.000 0.545 117 H N 0.833 119.905 119.070 0.003 0.000 2.389 117 H HA 0.246 4.800 4.556 -0.002 0.000 0.299 117 H C 2.603 177.957 175.328 0.044 0.000 1.081 117 H CA 1.597 57.662 56.048 0.028 0.000 1.345 117 H CB -0.153 29.624 29.762 0.025 0.000 1.393 117 H HN 0.277 nan 8.280 nan 0.000 0.520 118 A N 0.229 123.051 122.820 0.003 0.000 1.877 118 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 118 A C 2.577 180.138 177.584 -0.038 0.000 1.186 118 A CA 1.845 53.865 52.037 -0.029 0.000 0.620 118 A CB -0.947 18.076 19.000 0.038 0.000 0.822 118 A HN 0.338 nan 8.150 nan 0.000 0.443 119 V N -0.285 119.620 119.914 -0.016 0.000 2.407 119 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 119 V C 2.429 178.629 176.094 0.176 0.000 1.055 119 V CA 1.605 63.926 62.300 0.035 0.000 1.049 119 V CB -0.905 30.866 31.823 -0.086 0.000 0.662 119 V HN 0.486 nan 8.190 nan 0.000 0.455 120 L N 0.366 121.646 121.223 0.095 0.000 2.012 120 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 120 L C 2.487 179.402 176.870 0.075 0.000 1.073 120 L CA 1.965 56.905 54.840 0.165 0.000 0.748 120 L CB -1.178 40.901 42.059 0.033 0.000 0.891 120 L HN 0.417 nan 8.230 nan 0.000 0.431 121 C N -0.782 118.459 119.300 -0.099 0.000 2.403 121 C HA -0.157 4.302 4.460 -0.002 0.000 0.282 121 C C 2.742 177.713 174.990 -0.031 0.000 1.297 121 C CA 0.663 59.622 59.018 -0.098 0.000 1.785 121 C CB -1.823 25.830 27.740 -0.146 0.000 1.963 121 C HN 0.636 nan 8.230 nan 0.000 0.507 122 A N -0.860 121.981 122.820 0.035 0.000 2.218 122 A HA -0.035 4.283 4.320 -0.002 0.000 0.209 122 A C 1.772 179.324 177.584 -0.053 0.000 1.168 122 A CA 0.867 52.923 52.037 0.032 0.000 0.804 122 A CB -0.756 18.311 19.000 0.113 0.000 0.834 122 A HN 0.682 nan 8.150 nan 0.000 0.482 123 H N 1.773 120.662 119.070 -0.301 0.000 2.289 123 H HA -0.085 4.470 4.556 -0.002 0.000 0.296 123 H C -0.927 174.092 175.328 -0.516 0.000 1.091 123 H CA 2.187 57.761 56.048 -0.789 0.000 1.274 123 H CB -1.255 28.081 29.762 -0.711 0.000 1.364 123 H HN 0.303 nan 8.280 nan 0.000 0.490 124 P HA -0.140 nan 4.420 nan 0.000 0.217 124 P C 1.734 178.878 177.300 -0.259 0.000 1.148 124 P CA 1.572 64.452 63.100 -0.366 0.000 0.828 124 P CB 0.060 31.630 31.700 -0.217 0.000 0.783 125 V N -1.347 118.459 119.914 -0.180 0.000 2.535 125 V HA -0.100 4.018 4.120 -0.002 0.000 0.246 125 V C 2.321 178.351 176.094 -0.107 0.000 1.045 125 V CA 1.342 63.572 62.300 -0.116 0.000 1.058 125 V CB -0.954 30.830 31.823 -0.065 0.000 0.689 125 V HN -0.049 nan 8.190 nan 0.000 0.461 126 V N -0.047 119.796 119.914 -0.118 0.000 2.591 126 V HA 0.314 4.432 4.120 -0.002 0.000 0.249 126 V C 1.357 177.387 176.094 -0.106 0.000 1.053 126 V CA 1.122 63.387 62.300 -0.057 0.000 1.068 126 V CB -1.019 30.836 31.823 0.053 0.000 0.689 126 V HN 0.764 nan 8.190 nan 0.000 0.462 127 G N 0.455 109.117 108.800 -0.230 0.000 2.828 127 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.463 127 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.463 127 G C -0.525 174.296 174.900 -0.131 0.000 1.394 127 G CA -0.140 44.841 45.100 -0.199 0.000 0.862 127 G HN 0.314 nan 8.290 nan 0.000 0.540 128 D N 2.232 122.632 120.400 -0.000 0.000 2.508 128 D HA 0.292 4.931 4.640 -0.002 0.000 0.224 128 D C 0.619 177.023 176.300 0.174 0.000 1.171 128 D CA 0.803 54.856 54.000 0.089 0.000 1.006 128 D CB 0.205 41.086 40.800 0.135 0.000 1.073 128 D HN 0.428 nan 8.370 nan 0.000 0.513 129 E N 1.446 121.811 120.200 0.275 0.000 2.416 129 E HA 0.359 4.708 4.350 -0.002 0.000 0.273 129 E C -2.521 174.274 176.600 0.325 0.000 0.935 129 E CA -2.035 54.519 56.400 0.257 0.000 0.784 129 E CB 2.843 32.643 29.700 0.165 0.000 1.301 129 E HN 0.090 nan 8.360 nan 0.000 0.454 130 P HA 0.081 nan 4.420 nan 0.000 0.272 130 P C -0.920 176.358 177.300 -0.037 0.000 1.223 130 P CA -0.114 62.978 63.100 -0.013 0.000 0.784 130 P CB 1.073 32.719 31.700 -0.089 0.000 0.923 131 V N 1.393 121.214 119.914 -0.155 0.000 2.888 131 V HA 0.664 4.782 4.120 -0.002 0.000 0.309 131 V C -0.947 175.062 176.094 -0.141 0.000 1.114 131 V CA -0.958 61.298 62.300 -0.074 0.000 0.940 131 V CB 2.060 33.918 31.823 0.058 0.000 1.021 131 V HN 0.780 nan 8.190 nan 0.000 0.426 132 A N 5.128 127.900 122.820 -0.080 0.000 2.310 132 A HA 0.804 5.122 4.320 -0.002 0.000 0.299 132 A C -0.790 176.781 177.584 -0.021 0.000 1.147 132 A CA -0.425 51.573 52.037 -0.064 0.000 0.818 132 A CB 1.328 20.299 19.000 -0.047 0.000 1.096 132 A HN 1.076 nan 8.150 nan 0.000 0.495 133 V N 4.255 124.186 119.914 0.028 0.000 2.378 133 V HA 0.372 4.490 4.120 -0.002 0.000 0.288 133 V C -0.699 175.500 176.094 0.174 0.000 1.016 133 V CA -0.370 61.966 62.300 0.060 0.000 0.840 133 V CB 1.162 32.946 31.823 -0.064 0.000 0.994 133 V HN 0.673 nan 8.190 nan 0.000 0.431 134 I N 5.822 126.453 120.570 0.101 0.000 2.410 134 I HA 0.400 4.569 4.170 -0.002 0.000 0.286 134 I C -0.222 175.947 176.117 0.088 0.000 1.009 134 I CA -0.566 60.788 61.300 0.090 0.000 1.111 134 I CB 1.879 39.907 38.000 0.046 0.000 1.262 134 I HN 0.378 nan 8.210 nan 0.000 0.443 135 L N 8.285 129.569 121.223 0.102 0.000 2.315 135 L HA 0.241 4.579 4.340 -0.002 0.000 0.283 135 L C -1.030 175.879 176.870 0.065 0.000 1.089 135 L CA -1.065 53.828 54.840 0.087 0.000 0.833 135 L CB 0.934 43.053 42.059 0.100 0.000 1.170 135 L HN 0.356 nan 8.230 nan 0.000 0.442 136 P HA -0.062 nan 4.420 nan 0.000 0.245 136 P C 0.289 177.619 177.300 0.049 0.000 1.212 136 P CA 0.397 63.530 63.100 0.055 0.000 0.774 136 P CB 0.182 31.913 31.700 0.052 0.000 0.999 137 D N -0.943 119.484 120.400 0.044 0.000 2.340 137 D HA 0.064 4.702 4.640 -0.002 0.000 0.217 137 D C 0.181 176.516 176.300 0.058 0.000 1.081 137 D CA -0.424 53.598 54.000 0.036 0.000 0.842 137 D CB -0.405 40.405 40.800 0.018 0.000 0.934 137 D HN -0.066 nan 8.370 nan 0.000 0.511 138 V N 1.764 121.717 119.914 0.064 0.000 2.370 138 V HA 0.310 4.428 4.120 -0.002 0.000 0.283 138 V C -0.135 176.009 176.094 0.084 0.000 1.023 138 V CA -0.802 61.543 62.300 0.075 0.000 0.857 138 V CB 1.698 33.553 31.823 0.054 0.000 0.985 138 V HN 0.131 nan 8.190 nan 0.000 0.443 139 I N 5.811 126.452 120.570 0.119 0.000 2.378 139 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 139 I C -0.228 176.003 176.117 0.191 0.000 0.992 139 I CA -0.407 60.979 61.300 0.144 0.000 1.154 139 I CB 1.777 39.832 38.000 0.092 0.000 1.315 139 I HN 0.355 nan 8.210 nan 0.000 0.448 140 L N 5.111 126.427 121.223 0.156 0.000 2.265 140 L HA 0.242 4.581 4.340 -0.002 0.000 0.288 140 L C 0.514 177.504 176.870 0.200 0.000 1.058 140 L CA -0.422 54.494 54.840 0.127 0.000 0.809 140 L CB 1.085 43.195 42.059 0.086 0.000 1.179 140 L HN 0.541 nan 8.230 nan 0.000 0.429 141 D N 4.047 124.574 120.400 0.211 0.000 2.368 141 D HA -0.074 4.565 4.640 -0.002 0.000 0.268 141 D C 1.292 177.685 176.300 0.155 0.000 1.298 141 D CA 0.123 54.295 54.000 0.287 0.000 0.938 141 D CB 0.929 41.873 40.800 0.239 0.000 1.101 141 D HN 0.654 nan 8.370 nan 0.000 0.509 142 E N 3.144 123.395 120.200 0.084 0.000 2.401 142 E HA -0.225 4.123 4.350 -0.002 0.000 0.199 142 E C 0.356 176.867 176.600 -0.148 0.000 1.023 142 E CA 1.103 57.455 56.400 -0.079 0.000 0.859 142 E CB -0.152 29.435 29.700 -0.188 0.000 0.780 142 E HN 0.638 nan 8.360 nan 0.000 0.523 143 Y N 0.220 120.568 120.300 0.080 0.000 2.481 143 Y HA 0.209 4.758 4.550 -0.002 0.000 0.258 143 Y C 1.798 177.715 175.900 0.029 0.000 1.103 143 Y CA -0.091 58.031 58.100 0.037 0.000 1.287 143 Y CB 0.678 39.135 38.460 -0.006 0.000 1.108 143 Y HN -0.017 nan 8.280 nan 0.000 0.529 144 E N -0.049 120.258 120.200 0.178 0.000 2.472 144 E HA 0.197 4.545 4.350 -0.002 0.000 0.196 144 E C 0.072 176.720 176.600 0.080 0.000 1.033 144 E CA 0.243 56.709 56.400 0.109 0.000 0.886 144 E CB 0.648 30.398 29.700 0.083 0.000 0.944 144 E HN 0.113 nan 8.360 nan 0.000 0.492 145 S N 0.273 116.021 115.700 0.080 0.000 2.651 145 S HA 0.285 4.753 4.470 -0.002 0.000 0.279 145 S C -1.273 173.362 174.600 0.059 0.000 1.148 145 S CA -0.846 57.395 58.200 0.068 0.000 0.837 145 S CB 2.243 65.487 63.200 0.074 0.000 1.138 145 S HN -0.028 nan 8.310 nan 0.000 0.478 146 D N 1.574 122.007 120.400 0.055 0.000 2.460 146 D HA 0.317 4.956 4.640 -0.002 0.000 0.232 146 D C 0.816 177.141 176.300 0.042 0.000 1.079 146 D CA -0.428 53.598 54.000 0.043 0.000 0.864 146 D CB 0.291 41.116 40.800 0.041 0.000 1.048 146 D HN 0.398 nan 8.370 nan 0.000 0.523 147 L N 2.336 123.580 121.223 0.034 0.000 2.353 147 L HA -0.123 4.215 4.340 -0.002 0.000 0.220 147 L C 2.058 178.943 176.870 0.025 0.000 1.133 147 L CA 1.065 55.925 54.840 0.033 0.000 0.798 147 L CB -0.335 41.743 42.059 0.032 0.000 0.922 147 L HN 0.374 nan 8.230 nan 0.000 0.445 148 S N -1.912 113.802 115.700 0.023 0.000 2.528 148 S HA -0.042 4.427 4.470 -0.002 0.000 0.219 148 S C 1.633 176.246 174.600 0.021 0.000 0.985 148 S CA 0.092 58.304 58.200 0.020 0.000 0.914 148 S CB 0.372 63.584 63.200 0.019 0.000 0.776 148 S HN 0.484 nan 8.310 nan 0.000 0.526 149 Q N -0.074 119.742 119.800 0.027 0.000 2.342 149 Q HA 0.257 4.595 4.340 -0.002 0.000 0.261 149 Q C -0.505 175.520 176.000 0.041 0.000 0.841 149 Q CA 0.045 55.866 55.803 0.031 0.000 0.969 149 Q CB 0.656 29.414 28.738 0.034 0.000 1.136 149 Q HN 0.514 nan 8.270 nan 0.000 0.528 150 D N -0.186 120.245 120.400 0.051 0.000 2.494 150 D HA 0.219 4.858 4.640 -0.002 0.000 0.259 150 D C 0.335 176.663 176.300 0.046 0.000 1.109 150 D CA -0.470 53.581 54.000 0.085 0.000 1.040 150 D CB 0.703 41.570 40.800 0.112 0.000 1.175 150 D HN -0.084 nan 8.370 nan 0.000 0.584 151 N N -0.624 118.136 118.700 0.099 0.000 1.613 151 N HA -0.294 4.445 4.740 -0.002 0.000 0.146 151 N C 1.259 176.626 175.510 -0.237 0.000 0.527 151 N CA 1.266 54.313 53.050 -0.005 0.000 1.174 151 N CB -1.136 37.413 38.487 0.103 0.000 1.340 151 N HN 0.382 nan 8.380 nan 0.000 0.437 152 L N 1.761 122.916 121.223 -0.113 0.000 2.042 152 L HA -0.033 4.306 4.340 -0.002 0.000 0.210 152 L C 2.564 179.364 176.870 -0.116 0.000 1.076 152 L CA 2.805 57.570 54.840 -0.125 0.000 0.749 152 L CB -0.978 41.046 42.059 -0.058 0.000 0.893 152 L HN 0.531 nan 8.230 nan 0.000 0.432 153 A N -0.606 122.174 122.820 -0.067 0.000 1.869 153 A HA -0.348 3.970 4.320 -0.002 0.000 0.218 153 A C 2.358 179.908 177.584 -0.055 0.000 1.203 153 A CA 2.311 54.326 52.037 -0.036 0.000 0.638 153 A CB -0.894 18.102 19.000 -0.007 0.000 0.831 153 A HN 0.650 nan 8.150 nan 0.000 0.450 154 E N -0.976 119.170 120.200 -0.090 0.000 2.158 154 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 154 E C 1.961 178.452 176.600 -0.181 0.000 0.982 154 E CA 0.840 57.185 56.400 -0.091 0.000 0.823 154 E CB -0.178 29.506 29.700 -0.026 0.000 0.766 154 E HN 0.660 nan 8.360 nan 0.000 0.468 155 M N 0.181 119.559 119.600 -0.369 0.000 2.374 155 M HA -0.048 4.430 4.480 -0.002 0.000 0.264 155 M C 1.975 178.222 176.300 -0.088 0.000 1.067 155 M CA 0.976 56.071 55.300 -0.343 0.000 1.103 155 M CB 0.069 32.426 32.600 -0.405 0.000 1.402 155 M HN 0.199 nan 8.290 nan 0.000 0.444 156 I N -0.122 120.410 120.570 -0.063 0.000 2.400 156 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 156 I C 2.637 178.815 176.117 0.103 0.000 1.109 156 I CA 0.824 62.143 61.300 0.032 0.000 1.425 156 I CB -0.223 37.779 38.000 0.003 0.000 1.094 156 I HN 0.273 nan 8.210 nan 0.000 0.425 157 R N 1.400 121.926 120.500 0.043 0.000 2.127 157 R HA -0.156 4.182 4.340 -0.002 0.000 0.238 157 R C 2.061 178.389 176.300 0.045 0.000 1.134 157 R CA 1.484 57.610 56.100 0.042 0.000 0.975 157 R CB -0.250 30.063 30.300 0.021 0.000 0.865 157 R HN 0.293 nan 8.270 nan 0.000 0.447 158 R N -0.721 119.810 120.500 0.051 0.000 2.161 158 R HA -0.025 4.314 4.340 -0.002 0.000 0.213 158 R C 2.069 178.405 176.300 0.061 0.000 1.055 158 R CA 0.995 57.121 56.100 0.043 0.000 0.996 158 R CB -0.339 29.995 30.300 0.058 0.000 0.901 158 R HN 0.236 nan 8.270 nan 0.000 0.456 159 F N 2.634 122.581 119.950 -0.005 0.000 2.146 159 F HA -0.142 4.383 4.527 -0.002 0.000 0.298 159 F C 1.508 177.317 175.800 0.014 0.000 1.096 159 F CA 1.505 59.517 58.000 0.019 0.000 1.275 159 F CB -0.073 38.936 39.000 0.015 0.000 1.008 159 F HN -0.129 nan 8.300 nan 0.000 0.480 160 D N 0.297 120.735 120.400 0.063 0.000 2.218 160 D HA -0.169 4.469 4.640 -0.002 0.000 0.204 160 D C 1.989 178.229 176.300 -0.100 0.000 0.976 160 D CA 1.339 55.343 54.000 0.006 0.000 0.853 160 D CB -0.206 40.654 40.800 0.100 0.000 0.939 160 D HN 0.515 nan 8.370 nan 0.000 0.481 161 E N -1.456 118.686 120.200 -0.097 0.000 2.400 161 E HA 0.022 4.370 4.350 -0.002 0.000 0.195 161 E C 1.042 177.544 176.600 -0.163 0.000 1.012 161 E CA 0.477 56.818 56.400 -0.100 0.000 0.875 161 E CB 0.546 30.205 29.700 -0.069 0.000 0.859 161 E HN -0.003 nan 8.360 nan 0.000 0.498 162 T N -2.450 111.961 114.554 -0.239 0.000 3.191 162 T HA 0.176 4.525 4.350 -0.002 0.000 0.285 162 T C 0.898 175.408 174.700 -0.317 0.000 0.887 162 T CA 0.716 62.631 62.100 -0.308 0.000 0.881 162 T CB 0.535 69.155 68.868 -0.412 0.000 1.217 162 T HN 0.250 nan 8.240 nan 0.000 0.591 163 G N 1.828 110.315 108.800 -0.521 0.000 2.180 163 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.263 163 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.263 163 G C -0.255 174.508 174.900 -0.227 0.000 0.989 163 G CA 0.703 45.324 45.100 -0.799 0.000 0.692 163 G HN 0.657 nan 8.290 nan 0.000 0.526 164 H N 0.688 119.650 119.070 -0.181 0.000 2.580 164 H HA 0.588 5.143 4.556 -0.002 0.000 0.322 164 H C 0.783 176.253 175.328 0.237 0.000 1.082 164 H CA -0.214 55.857 56.048 0.037 0.000 1.383 164 H CB 1.154 30.931 29.762 0.026 0.000 1.450 164 H HN 0.175 nan 8.280 nan 0.000 0.505 165 S N 3.450 119.338 115.700 0.315 0.000 2.585 165 S HA 0.185 4.654 4.470 -0.002 0.000 0.273 165 S C 0.012 174.728 174.600 0.195 0.000 1.339 165 S CA -0.682 57.685 58.200 0.279 0.000 1.028 165 S CB 0.497 63.777 63.200 0.135 0.000 0.906 165 S HN 0.471 nan 8.310 nan 0.000 0.528 166 Q N 1.590 121.477 119.800 0.145 0.000 2.340 166 Q HA 0.527 4.865 4.340 -0.002 0.000 0.268 166 Q C -0.960 175.077 176.000 0.061 0.000 1.031 166 Q CA -0.285 55.583 55.803 0.108 0.000 0.804 166 Q CB 2.130 30.911 28.738 0.072 0.000 1.286 166 Q HN 0.580 nan 8.270 nan 0.000 0.448 167 I N 2.353 122.956 120.570 0.054 0.000 2.410 167 I HA 0.356 4.524 4.170 -0.002 0.000 0.286 167 I C -0.023 176.063 176.117 -0.051 0.000 1.009 167 I CA -0.691 60.584 61.300 -0.041 0.000 1.111 167 I CB 1.812 39.815 38.000 0.006 0.000 1.262 167 I HN 0.447 nan 8.210 nan 0.000 0.443 168 M N 7.919 127.443 119.600 -0.126 0.000 2.228 168 M HA 0.440 4.919 4.480 -0.002 0.000 0.351 168 M C -0.753 175.482 176.300 -0.108 0.000 1.233 168 M CA 0.006 55.293 55.300 -0.022 0.000 1.129 168 M CB 0.772 33.355 32.600 -0.030 0.000 1.604 168 M HN 0.528 nan 8.290 nan 0.000 0.457 169 V N 2.416 122.267 119.914 -0.104 0.000 3.130 169 V HA 0.863 4.981 4.120 -0.002 0.000 0.310 169 V C -1.440 174.468 176.094 -0.311 0.000 1.158 169 V CA -0.797 61.391 62.300 -0.188 0.000 1.029 169 V CB 2.041 33.756 31.823 -0.179 0.000 1.057 169 V HN 0.970 nan 8.190 nan 0.000 0.436 170 E N 1.372 121.376 120.200 -0.327 0.000 2.366 170 E HA 0.657 5.006 4.350 -0.002 0.000 0.278 170 E C -3.230 173.178 176.600 -0.319 0.000 0.923 170 E CA -2.254 53.911 56.400 -0.391 0.000 0.761 170 E CB 2.608 32.167 29.700 -0.236 0.000 1.231 170 E HN 0.528 nan 8.360 nan 0.000 0.443 171 P HA 0.024 nan 4.420 nan 0.000 0.271 171 P C 0.019 177.224 177.300 -0.159 0.000 1.216 171 P CA -0.263 62.748 63.100 -0.150 0.000 0.776 171 P CB 1.086 32.768 31.700 -0.030 0.000 0.881 172 V N -0.238 119.581 119.914 -0.160 0.000 3.240 172 V HA 0.870 4.989 4.120 -0.002 0.000 0.306 172 V C 0.834 176.905 176.094 -0.038 0.000 1.227 172 V CA 0.010 62.208 62.300 -0.169 0.000 1.047 172 V CB 0.562 32.172 31.823 -0.355 0.000 1.203 172 V HN 0.503 nan 8.190 nan 0.000 0.471 173 A N -0.240 122.599 122.820 0.031 0.000 2.042 173 A HA 0.347 4.666 4.320 -0.002 0.000 0.207 173 A C 0.873 178.514 177.584 0.095 0.000 1.598 173 A CA 1.035 53.107 52.037 0.059 0.000 0.818 173 A CB -0.436 18.601 19.000 0.063 0.000 1.169 173 A HN 0.903 nan 8.150 nan 0.000 0.548 174 D N 0.240 120.739 120.400 0.164 0.000 2.411 174 D HA 0.454 5.093 4.640 -0.002 0.000 0.225 174 D C 0.838 177.266 176.300 0.214 0.000 1.156 174 D CA 0.500 54.582 54.000 0.137 0.000 0.874 174 D CB 1.050 41.900 40.800 0.084 0.000 1.034 174 D HN 0.212 nan 8.370 nan 0.000 0.502 175 V N 3.086 123.086 119.914 0.142 0.000 2.970 175 V HA -0.043 4.075 4.120 -0.002 0.000 0.260 175 V C 2.134 178.297 176.094 0.114 0.000 1.100 175 V CA 2.354 64.742 62.300 0.147 0.000 1.122 175 V CB -1.279 30.590 31.823 0.077 0.000 0.721 175 V HN 0.726 nan 8.190 nan 0.000 0.483 176 T N -0.690 113.904 114.554 0.067 0.000 2.857 176 T HA 0.178 4.527 4.350 -0.002 0.000 0.266 176 T C 2.145 176.833 174.700 -0.020 0.000 1.048 176 T CA 2.116 64.229 62.100 0.022 0.000 1.139 176 T CB -0.284 68.589 68.868 0.008 0.000 0.874 176 T HN 0.882 nan 8.240 nan 0.000 0.455 177 A N -0.656 122.131 122.820 -0.054 0.000 2.015 177 A HA 0.361 4.679 4.320 -0.002 0.000 0.219 177 A C 0.792 178.105 177.584 -0.451 0.000 1.163 177 A CA 0.738 52.605 52.037 -0.283 0.000 0.646 177 A CB -0.267 18.498 19.000 -0.392 0.000 0.806 177 A HN 0.621 nan 8.150 nan 0.000 0.448 178 Y N -1.747 118.553 120.300 0.001 0.000 2.876 178 Y HA 0.594 5.143 4.550 -0.002 0.000 0.318 178 Y C 0.919 176.819 175.900 0.000 0.000 1.275 178 Y CA -0.941 57.159 58.100 0.000 0.000 1.144 178 Y CB 0.402 38.859 38.460 -0.005 0.000 1.376 178 Y HN 0.015 nan 8.280 nan 0.000 0.589 179 G N 0.330 109.263 108.800 0.222 0.000 2.368 179 G HA2 0.545 4.503 3.960 -0.002 0.000 0.320 179 G HA3 0.545 4.503 3.960 -0.002 0.000 0.320 179 G C -1.514 173.436 174.900 0.083 0.000 1.158 179 G CA -0.655 44.512 45.100 0.112 0.000 0.912 179 G HN 0.559 nan 8.290 nan 0.000 0.456 180 V N 1.389 121.335 119.914 0.053 0.000 2.604 180 V HA 0.775 4.894 4.120 -0.002 0.000 0.305 180 V C 0.564 176.666 176.094 0.012 0.000 1.043 180 V CA -1.168 61.145 62.300 0.021 0.000 0.888 180 V CB 0.959 32.795 31.823 0.021 0.000 0.995 180 V HN 0.954 nan 8.190 nan 0.000 0.429 181 V N 0.358 120.270 119.914 -0.004 0.000 2.924 181 V HA 0.474 4.592 4.120 -0.002 0.000 0.305 181 V C 0.041 176.137 176.094 0.004 0.000 1.073 181 V CA 0.061 62.361 62.300 0.001 0.000 1.098 181 V CB 1.313 33.131 31.823 -0.007 0.000 1.000 181 V HN 1.042 nan 8.190 nan 0.000 0.484 182 D N 2.620 123.026 120.400 0.009 0.000 2.373 182 D HA 0.344 4.983 4.640 -0.002 0.000 0.227 182 D C -0.221 176.085 176.300 0.010 0.000 1.091 182 D CA -0.378 53.628 54.000 0.009 0.000 0.840 182 D CB 0.947 41.753 40.800 0.010 0.000 1.060 182 D HN 0.720 nan 8.370 nan 0.000 0.502 183 C N 5.339 124.644 119.300 0.009 0.000 2.470 183 C HA 0.234 4.692 4.460 -0.002 0.000 0.311 183 C C 0.820 175.818 174.990 0.012 0.000 1.387 183 C CA -0.615 58.410 59.018 0.013 0.000 1.783 183 C CB -1.314 26.434 27.740 0.014 0.000 2.416 183 C HN 0.679 nan 8.230 nan 0.000 0.558 184 K N 0.702 121.109 120.400 0.011 0.000 3.003 184 K HA -0.255 4.063 4.320 -0.002 0.000 0.257 184 K C 1.185 177.790 176.600 0.009 0.000 0.958 184 K CA 0.828 57.121 56.287 0.010 0.000 0.707 184 K CB -1.714 30.791 32.500 0.010 0.000 1.279 184 K HN 1.021 nan 8.250 nan 0.000 0.479 185 G N -0.980 107.826 108.800 0.009 0.000 2.168 185 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.263 185 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.263 185 G C 0.233 175.138 174.900 0.009 0.000 0.977 185 G CA 0.240 45.345 45.100 0.009 0.000 0.659 185 G HN 0.258 nan 8.290 nan 0.000 0.533 186 V N 1.568 121.489 119.914 0.011 0.000 2.470 186 V HA 0.284 4.403 4.120 -0.002 0.000 0.276 186 V C 0.737 176.838 176.094 0.011 0.000 1.040 186 V CA -0.680 61.626 62.300 0.011 0.000 1.008 186 V CB 1.300 33.131 31.823 0.013 0.000 0.990 186 V HN 0.296 nan 8.190 nan 0.000 0.477 187 E N 4.459 124.663 120.200 0.007 0.000 2.417 187 E HA 0.179 4.528 4.350 -0.002 0.000 0.261 187 E C -0.442 176.161 176.600 0.005 0.000 1.000 187 E CA 0.224 56.628 56.400 0.006 0.000 0.919 187 E CB 0.729 30.427 29.700 -0.004 0.000 0.955 187 E HN 0.451 nan 8.360 nan 0.000 0.455 188 L N 1.777 123.016 121.223 0.026 0.000 2.334 188 L HA 0.630 4.968 4.340 -0.002 0.000 0.276 188 L C -0.185 176.666 176.870 -0.032 0.000 1.014 188 L CA -0.638 54.224 54.840 0.037 0.000 0.815 188 L CB 1.674 43.803 42.059 0.116 0.000 1.268 188 L HN 0.513 nan 8.230 nan 0.000 0.428 189 A N 5.121 127.825 122.820 -0.193 0.000 2.430 189 A HA 0.843 5.162 4.320 -0.002 0.000 0.300 189 A C -2.638 174.530 177.584 -0.693 0.000 1.124 189 A CA -1.734 50.027 52.037 -0.461 0.000 0.766 189 A CB 1.477 20.325 19.000 -0.254 0.000 1.328 189 A HN 0.422 nan 8.150 nan 0.000 0.424 190 P HA 0.190 nan 4.420 nan 0.000 0.264 190 P C 1.088 178.208 177.300 -0.300 0.000 1.179 190 P CA 2.524 65.309 63.100 -0.525 0.000 0.763 190 P CB 0.506 32.030 31.700 -0.293 0.000 0.806 191 G N 1.585 110.207 108.800 -0.296 0.000 2.234 191 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.260 191 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.260 191 G C 0.022 174.784 174.900 -0.231 0.000 0.987 191 G CA -0.034 44.938 45.100 -0.215 0.000 0.625 191 G HN 0.567 nan 8.290 nan 0.000 0.532 192 E N 0.170 120.206 120.200 -0.273 0.000 2.222 192 E HA 0.682 5.031 4.350 -0.002 0.000 0.267 192 E C -0.461 176.089 176.600 -0.084 0.000 0.963 192 E CA -0.373 55.957 56.400 -0.117 0.000 0.837 192 E CB 1.640 31.292 29.700 -0.081 0.000 1.183 192 E HN 0.211 nan 8.360 nan 0.000 0.403 193 S N 0.457 116.193 115.700 0.059 0.000 2.600 193 S HA 0.689 5.158 4.470 -0.002 0.000 0.300 193 S C -1.130 173.518 174.600 0.081 0.000 1.087 193 S CA -0.812 57.458 58.200 0.117 0.000 0.965 193 S CB 2.084 65.408 63.200 0.206 0.000 1.089 193 S HN 0.281 nan 8.310 nan 0.000 0.496 194 V N 2.098 122.061 119.914 0.083 0.000 2.966 194 V HA 0.403 4.521 4.120 -0.002 0.000 0.288 194 V C -2.865 173.270 176.094 0.067 0.000 1.380 194 V CA -1.937 60.403 62.300 0.067 0.000 0.966 194 V CB 2.317 34.166 31.823 0.043 0.000 1.115 194 V HN 0.652 nan 8.190 nan 0.000 0.436 195 P HA 0.125 nan 4.420 nan 0.000 0.266 195 P C -0.851 176.469 177.300 0.033 0.000 1.180 195 P CA 0.604 63.732 63.100 0.048 0.000 0.765 195 P CB 0.148 31.869 31.700 0.035 0.000 0.806 196 M N 1.124 120.740 119.600 0.026 0.000 2.465 196 M HA 0.422 4.901 4.480 -0.002 0.000 0.316 196 M C 0.138 176.445 176.300 0.012 0.000 1.121 196 M CA -0.873 54.440 55.300 0.020 0.000 0.934 196 M CB 2.260 34.874 32.600 0.023 0.000 1.692 196 M HN -0.056 nan 8.290 nan 0.000 0.444 197 V N 1.275 121.195 119.914 0.010 0.000 3.621 197 V HA 0.589 4.707 4.120 -0.002 0.000 0.285 197 V C 0.447 176.546 176.094 0.007 0.000 1.346 197 V CA 1.450 63.753 62.300 0.006 0.000 1.104 197 V CB 0.017 31.843 31.823 0.006 0.000 0.913 197 V HN 1.171 nan 8.190 nan 0.000 0.432 198 G N -0.657 108.150 108.800 0.011 0.000 2.339 198 G HA2 0.299 4.258 3.960 -0.002 0.000 0.275 198 G HA3 0.299 4.258 3.960 -0.002 0.000 0.275 198 G C -1.561 173.350 174.900 0.017 0.000 1.323 198 G CA 0.032 45.140 45.100 0.013 0.000 0.927 198 G HN 0.476 nan 8.290 nan 0.000 0.486 199 V N -0.740 119.186 119.914 0.019 0.000 2.888 199 V HA 0.723 4.842 4.120 -0.002 0.000 0.309 199 V C -0.425 175.682 176.094 0.023 0.000 1.114 199 V CA -0.790 61.524 62.300 0.023 0.000 0.940 199 V CB 1.870 33.712 31.823 0.031 0.000 1.021 199 V HN 0.953 nan 8.190 nan 0.000 0.426 200 V N 2.463 122.392 119.914 0.024 0.000 2.448 200 V HA 0.764 4.883 4.120 -0.002 0.000 0.295 200 V C 0.430 176.543 176.094 0.031 0.000 1.025 200 V CA 0.000 62.315 62.300 0.024 0.000 0.859 200 V CB 1.503 33.338 31.823 0.020 0.000 0.988 200 V HN 1.149 nan 8.190 nan 0.000 0.431 210 S N 0.453 116.158 115.700 0.007 0.000 2.636 210 S HA 0.402 4.870 4.470 -0.002 0.000 0.266 210 S C -1.058 173.541 174.600 -0.001 0.000 1.147 210 S CA -0.206 57.995 58.200 0.002 0.000 0.815 210 S CB 0.752 63.950 63.200 -0.004 0.000 1.119 210 S HN 0.038 nan 8.310 nan 0.000 0.470 211 N N 0.824 119.518 118.700 -0.010 0.000 2.321 211 N HA 0.221 4.960 4.740 -0.002 0.000 0.242 211 N C -0.673 174.797 175.510 -0.067 0.000 1.141 211 N CA -0.314 52.724 53.050 -0.021 0.000 0.864 211 N CB -0.313 38.168 38.487 -0.011 0.000 1.100 211 N HN 0.621 nan 8.380 nan 0.000 0.510 212 L N 1.003 122.181 121.223 -0.075 0.000 2.282 212 L HA 0.691 5.029 4.340 -0.002 0.000 0.288 212 L C 0.098 176.890 176.870 -0.130 0.000 1.033 212 L CA -0.833 53.927 54.840 -0.134 0.000 0.807 212 L CB 1.605 43.584 42.059 -0.133 0.000 1.209 212 L HN 0.079 nan 8.230 nan 0.000 0.423 213 A N 4.055 126.761 122.820 -0.191 0.000 2.337 213 A HA 0.714 5.032 4.320 -0.002 0.000 0.331 213 A C -0.430 177.066 177.584 -0.147 0.000 1.137 213 A CA -0.695 51.247 52.037 -0.158 0.000 0.807 213 A CB 0.845 19.699 19.000 -0.243 0.000 1.250 213 A HN 0.637 nan 8.150 nan 0.000 0.468 214 I N 2.069 122.587 120.570 -0.087 0.000 2.662 214 I HA -0.023 4.146 4.170 -0.002 0.000 0.285 214 I C 1.091 177.139 176.117 -0.115 0.000 1.161 214 I CA 0.340 61.579 61.300 -0.102 0.000 1.415 214 I CB 0.888 38.868 38.000 -0.033 0.000 1.385 214 I HN 0.437 nan 8.210 nan 0.000 0.552 215 V N 5.192 125.011 119.914 -0.159 0.000 3.052 215 V HA 0.130 4.249 4.120 -0.002 0.000 0.254 215 V C 1.499 177.526 176.094 -0.111 0.000 1.100 215 V CA 1.144 63.371 62.300 -0.122 0.000 1.112 215 V CB -0.407 31.348 31.823 -0.115 0.000 0.738 215 V HN 1.155 nan 8.190 nan 0.000 0.469 216 G N 0.614 109.277 108.800 -0.229 0.000 2.155 216 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.135 216 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.135 216 G C -0.153 174.636 174.900 -0.185 0.000 1.023 216 G CA -0.646 44.371 45.100 -0.140 0.000 0.688 216 G HN 0.252 nan 8.290 nan 0.000 0.499 217 R N -0.381 119.855 120.500 -0.441 0.000 2.532 217 R HA 0.660 4.998 4.340 -0.002 0.000 0.297 217 R C -1.374 174.669 176.300 -0.429 0.000 0.984 217 R CA -0.610 55.343 56.100 -0.244 0.000 0.884 217 R CB 1.347 31.565 30.300 -0.137 0.000 1.182 217 R HN 0.237 nan 8.270 nan 0.000 0.442 218 Y N 0.016 120.281 120.300 -0.059 0.000 2.477 218 Y HA 0.459 5.007 4.550 -0.002 0.000 0.347 218 Y C 0.050 175.878 175.900 -0.120 0.000 0.981 218 Y CA -1.035 57.017 58.100 -0.079 0.000 1.033 218 Y CB 2.246 40.650 38.460 -0.093 0.000 1.245 218 Y HN 0.108 nan 8.280 nan 0.000 0.455 219 V N 5.215 125.141 119.914 0.020 0.000 2.304 219 V HA 0.426 4.545 4.120 -0.002 0.000 0.278 219 V C -0.724 175.243 176.094 -0.211 0.000 1.018 219 V CA -0.624 61.596 62.300 -0.134 0.000 0.814 219 V CB 0.484 32.210 31.823 -0.161 0.000 1.021 219 V HN 0.544 nan 8.190 nan 0.000 0.440 220 L N 3.636 124.687 121.223 -0.288 0.000 2.329 220 L HA 0.672 5.010 4.340 -0.002 0.000 0.279 220 L C 0.701 177.362 176.870 -0.350 0.000 1.014 220 L CA -0.493 54.179 54.840 -0.280 0.000 0.814 220 L CB 1.835 43.739 42.059 -0.258 0.000 1.257 220 L HN 0.592 nan 8.230 nan 0.000 0.424 221 S N 1.829 117.465 115.700 -0.107 0.000 2.573 221 S HA 0.246 4.715 4.470 -0.002 0.000 0.277 221 S C 1.386 175.975 174.600 -0.018 0.000 1.346 221 S CA 0.004 58.272 58.200 0.113 0.000 1.034 221 S CB 1.341 64.744 63.200 0.338 0.000 0.879 221 S HN 0.802 nan 8.310 nan 0.000 0.528 222 A N 2.380 125.265 122.820 0.108 0.000 2.139 222 A HA -0.099 4.220 4.320 -0.002 0.000 0.221 222 A C 1.585 179.240 177.584 0.118 0.000 1.159 222 A CA 1.768 53.913 52.037 0.180 0.000 0.662 222 A CB -0.940 18.220 19.000 0.267 0.000 0.796 222 A HN 0.906 nan 8.150 nan 0.000 0.463 223 D N 0.026 120.458 120.400 0.054 0.000 2.309 223 D HA -0.116 4.522 4.640 -0.002 0.000 0.212 223 D C 1.506 177.767 176.300 -0.066 0.000 0.968 223 D CA 1.205 55.219 54.000 0.024 0.000 0.882 223 D CB -0.339 40.478 40.800 0.029 0.000 0.918 223 D HN 0.668 nan 8.370 nan 0.000 0.503 224 I N -2.094 118.336 120.570 -0.234 0.000 2.546 224 I HA -0.074 4.094 4.170 -0.002 0.000 0.255 224 I C 2.047 177.981 176.117 -0.305 0.000 1.163 224 I CA 0.321 61.426 61.300 -0.326 0.000 1.457 224 I CB -0.908 36.786 38.000 -0.509 0.000 1.092 224 I HN -0.007 nan 8.210 nan 0.000 0.434 225 W N 1.859 123.055 121.300 -0.174 0.000 2.315 225 W HA -0.155 4.505 4.660 -0.002 0.000 0.323 225 W C -0.047 176.360 176.519 -0.188 0.000 1.233 225 W CA 1.093 58.261 57.345 -0.295 0.000 1.267 225 W CB -2.111 27.036 29.460 -0.522 0.000 1.160 225 W HN 0.166 nan 8.180 nan 0.000 0.474 226 P HA -0.159 nan 4.420 nan 0.000 0.218 226 P C 1.339 178.671 177.300 0.053 0.000 1.149 226 P CA 1.625 64.783 63.100 0.098 0.000 0.817 226 P CB -0.296 31.455 31.700 0.084 0.000 0.785 227 L N -1.689 119.543 121.223 0.016 0.000 2.109 227 L HA -0.097 4.241 4.340 -0.002 0.000 0.207 227 L C 2.336 179.196 176.870 -0.016 0.000 1.086 227 L CA 0.777 55.609 54.840 -0.012 0.000 0.760 227 L CB -1.092 40.940 42.059 -0.044 0.000 0.910 227 L HN -0.044 nan 8.230 nan 0.000 0.437 228 L N 0.258 121.464 121.223 -0.027 0.000 2.141 228 L HA -0.045 4.293 4.340 -0.002 0.000 0.209 228 L C 2.568 179.465 176.870 0.046 0.000 1.094 228 L CA 1.753 56.584 54.840 -0.015 0.000 0.763 228 L CB -0.747 41.283 42.059 -0.048 0.000 0.908 228 L HN 0.156 nan 8.230 nan 0.000 0.437 229 A N -1.076 121.789 122.820 0.075 0.000 1.929 229 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 229 A C 2.228 179.847 177.584 0.058 0.000 1.176 229 A CA 1.319 53.407 52.037 0.085 0.000 0.628 229 A CB -0.344 18.718 19.000 0.104 0.000 0.816 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 K N -0.022 120.404 120.400 0.043 0.000 2.459 230 K HA 0.045 4.363 4.320 -0.002 0.000 0.193 230 K C 0.160 176.774 176.600 0.022 0.000 1.030 230 K CA 0.402 56.707 56.287 0.031 0.000 1.026 230 K CB -0.077 32.436 32.500 0.022 0.000 0.809 230 K HN 0.472 nan 8.250 nan 0.000 0.504 235 A N 0.048 122.868 122.820 -0.001 0.000 1.944 235 A HA 0.069 4.387 4.320 -0.002 0.000 0.222 235 A C 2.117 179.699 177.584 -0.003 0.000 1.237 235 A CA 3.239 55.275 52.037 -0.001 0.000 0.668 235 A CB -0.480 18.520 19.000 0.001 0.000 0.830 235 A HN 2.115 nan 8.150 nan 0.000 0.471 236 G N -3.004 105.793 108.800 -0.006 0.000 3.839 236 G HA2 0.402 4.360 3.960 -0.002 0.000 0.286 236 G HA3 0.402 4.360 3.960 -0.002 0.000 0.286 236 G C 0.050 174.941 174.900 -0.014 0.000 1.005 236 G CA 1.169 46.264 45.100 -0.009 0.000 0.824 236 G HN 0.648 nan 8.290 nan 0.000 0.489 237 D N -1.760 118.632 120.400 -0.014 0.000 3.082 237 D HA -0.072 4.567 4.640 -0.002 0.000 0.216 237 D C 0.457 176.740 176.300 -0.029 0.000 1.114 237 D CA 1.470 55.458 54.000 -0.019 0.000 0.886 237 D CB -1.383 39.403 40.800 -0.022 0.000 1.096 237 D HN 0.699 nan 8.370 nan 0.000 0.431 238 E N -0.273 119.916 120.200 -0.019 0.000 2.227 238 E HA 0.672 5.021 4.350 -0.002 0.000 0.268 238 E C 0.206 176.809 176.600 0.005 0.000 0.990 238 E CA -0.271 56.120 56.400 -0.016 0.000 0.856 238 E CB 0.839 30.536 29.700 -0.006 0.000 1.159 238 E HN 0.343 nan 8.360 nan 0.000 0.401 239 I N 1.661 122.249 120.570 0.030 0.000 2.325 239 I HA 0.212 4.381 4.170 -0.002 0.000 0.291 239 I C 0.474 176.606 176.117 0.025 0.000 1.019 239 I CA -0.126 61.199 61.300 0.041 0.000 1.302 239 I CB 1.592 39.645 38.000 0.089 0.000 1.401 239 I HN 0.550 nan 8.210 nan 0.000 0.485 240 Q N 4.023 123.825 119.800 0.004 0.000 2.257 240 Q HA 0.300 4.638 4.340 -0.002 0.000 0.255 240 Q C 0.914 176.890 176.000 -0.041 0.000 0.920 240 Q CA -0.475 55.321 55.803 -0.012 0.000 0.927 240 Q CB 1.854 30.588 28.738 -0.007 0.000 1.229 240 Q HN 0.713 nan 8.270 nan 0.000 0.433 241 L N 2.428 123.608 121.223 -0.071 0.000 2.313 241 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 241 L C 1.624 178.425 176.870 -0.115 0.000 1.119 241 L CA 1.757 56.515 54.840 -0.137 0.000 0.809 241 L CB -0.178 41.738 42.059 -0.238 0.000 0.933 241 L HN 0.787 nan 8.230 nan 0.000 0.449 242 T N -2.168 112.351 114.554 -0.058 0.000 2.684 242 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 242 T C 1.517 176.200 174.700 -0.028 0.000 1.036 242 T CA 1.373 63.461 62.100 -0.021 0.000 1.148 242 T CB -0.732 68.140 68.868 0.006 0.000 0.863 242 T HN 0.362 nan 8.240 nan 0.000 0.436 243 D N 2.235 122.619 120.400 -0.027 0.000 2.106 243 D HA -0.107 4.532 4.640 -0.002 0.000 0.191 243 D C 2.498 178.777 176.300 -0.036 0.000 0.997 243 D CA 1.705 55.691 54.000 -0.023 0.000 0.834 243 D CB -0.697 40.094 40.800 -0.015 0.000 0.956 243 D HN 0.535 nan 8.370 nan 0.000 0.448 244 A N 0.431 123.216 122.820 -0.058 0.000 1.930 244 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 244 A C 2.392 179.929 177.584 -0.080 0.000 1.175 244 A CA 0.762 52.754 52.037 -0.076 0.000 0.627 244 A CB -0.702 18.229 19.000 -0.116 0.000 0.815 244 A HN 0.154 nan 8.150 nan 0.000 0.443 245 I N 0.952 121.472 120.570 -0.083 0.000 2.069 245 I HA -0.351 3.818 4.170 -0.002 0.000 0.237 245 I C 2.105 178.203 176.117 -0.032 0.000 1.053 245 I CA 2.291 63.554 61.300 -0.060 0.000 1.311 245 I CB -0.458 37.520 38.000 -0.036 0.000 1.030 245 I HN 0.494 nan 8.210 nan 0.000 0.398 246 D N -0.013 120.375 120.400 -0.020 0.000 2.182 246 D HA -0.242 4.397 4.640 -0.002 0.000 0.201 246 D C 2.095 178.385 176.300 -0.018 0.000 0.986 246 D CA 1.335 55.328 54.000 -0.012 0.000 0.847 246 D CB -0.429 40.368 40.800 -0.005 0.000 0.942 246 D HN 0.357 nan 8.370 nan 0.000 0.467 247 M N -0.293 119.292 119.600 -0.025 0.000 2.086 247 M HA -0.085 4.394 4.480 -0.002 0.000 0.261 247 M C 1.990 178.274 176.300 -0.027 0.000 1.067 247 M CA 0.913 56.199 55.300 -0.023 0.000 1.116 247 M CB -0.247 32.337 32.600 -0.027 0.000 1.348 247 M HN 0.095 nan 8.290 nan 0.000 0.407 248 L N 0.651 121.850 121.223 -0.039 0.000 2.187 248 L HA -0.155 4.183 4.340 -0.002 0.000 0.213 248 L C 2.004 178.856 176.870 -0.030 0.000 1.100 248 L CA 1.657 56.473 54.840 -0.040 0.000 0.765 248 L CB -0.446 41.579 42.059 -0.056 0.000 0.904 248 L HN 0.226 nan 8.230 nan 0.000 0.437 249 I N -0.413 120.142 120.570 -0.025 0.000 2.163 249 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 249 I C 2.098 178.202 176.117 -0.022 0.000 1.081 249 I CA 1.570 62.857 61.300 -0.021 0.000 1.353 249 I CB -0.250 37.743 38.000 -0.012 0.000 1.054 249 I HN 0.293 nan 8.210 nan 0.000 0.407 250 E N 0.493 120.683 120.200 -0.016 0.000 2.463 250 E HA -0.190 4.159 4.350 -0.002 0.000 0.201 250 E C 1.524 178.116 176.600 -0.014 0.000 1.045 250 E CA 0.670 57.062 56.400 -0.013 0.000 0.872 250 E CB 0.032 29.727 29.700 -0.009 0.000 0.797 250 E HN 0.295 nan 8.360 nan 0.000 0.538 251 K N 0.114 120.503 120.400 -0.018 0.000 2.335 251 K HA 0.302 4.620 4.320 -0.002 0.000 0.195 251 K C 0.301 176.886 176.600 -0.025 0.000 1.058 251 K CA 0.377 56.655 56.287 -0.016 0.000 0.988 251 K CB 0.785 33.278 32.500 -0.012 0.000 0.880 251 K HN 0.034 nan 8.250 nan 0.000 0.513 252 E N -1.305 118.873 120.200 -0.037 0.000 2.456 252 E HA 0.288 4.636 4.350 -0.002 0.000 0.278 252 E C -1.290 175.254 176.600 -0.093 0.000 1.034 252 E CA -0.527 55.834 56.400 -0.065 0.000 0.846 252 E CB 1.731 31.396 29.700 -0.058 0.000 1.460 252 E HN -0.264 nan 8.360 nan 0.000 0.463 253 T N 1.290 115.736 114.554 -0.179 0.000 2.738 253 T HA 0.313 4.661 4.350 -0.002 0.000 0.294 253 T C -0.677 173.896 174.700 -0.212 0.000 0.914 253 T CA -0.184 61.765 62.100 -0.251 0.000 1.052 253 T CB -0.089 68.477 68.868 -0.503 0.000 0.897 253 T HN 0.083 nan 8.240 nan 0.000 0.522 254 V N 4.630 124.496 119.914 -0.081 0.000 2.513 254 V HA 0.430 4.548 4.120 -0.002 0.000 0.299 254 V C 0.181 176.293 176.094 0.029 0.000 1.035 254 V CA -0.939 61.357 62.300 -0.006 0.000 0.889 254 V CB 1.963 33.792 31.823 0.011 0.000 0.988 254 V HN 0.779 nan 8.190 nan 0.000 0.440 255 E N 2.082 122.330 120.200 0.081 0.000 2.221 255 E HA 0.751 5.100 4.350 -0.002 0.000 0.268 255 E C -0.536 176.124 176.600 0.101 0.000 0.933 255 E CA -0.820 55.641 56.400 0.101 0.000 0.809 255 E CB 2.423 32.216 29.700 0.155 0.000 1.190 255 E HN 0.791 nan 8.360 nan 0.000 0.406 256 A N 2.062 124.935 122.820 0.088 0.000 2.310 256 A HA 0.365 4.684 4.320 -0.002 0.000 0.299 256 A C -1.424 176.242 177.584 0.137 0.000 1.147 256 A CA -0.294 51.788 52.037 0.075 0.000 0.818 256 A CB 0.273 19.289 19.000 0.027 0.000 1.096 256 A HN 0.640 nan 8.150 nan 0.000 0.495 257 Y N 2.653 122.952 120.300 -0.002 0.000 2.341 257 Y HA 0.370 4.919 4.550 -0.002 0.000 0.338 257 Y C 0.032 175.945 175.900 0.021 0.000 0.965 257 Y CA -0.651 57.464 58.100 0.025 0.000 1.108 257 Y CB 1.002 39.473 38.460 0.019 0.000 1.180 257 Y HN 0.768 nan 8.280 nan 0.000 0.458 258 H N 8.388 127.103 119.070 -0.592 0.000 2.944 258 H HA 0.124 4.679 4.556 -0.002 0.000 0.278 258 H C 0.047 175.053 175.328 -0.536 0.000 1.083 258 H CA 0.102 55.891 56.048 -0.431 0.000 1.479 258 H CB 0.404 29.969 29.762 -0.328 0.000 1.486 258 H HN 0.974 nan 8.280 nan 0.000 0.493 259 M N 4.725 124.276 119.600 -0.083 0.000 2.246 259 M HA 0.022 4.500 4.480 -0.002 0.000 0.327 259 M C -0.606 175.772 176.300 0.129 0.000 1.090 259 M CA 0.808 56.166 55.300 0.098 0.000 1.087 259 M CB 0.305 32.925 32.600 0.034 0.000 1.587 259 M HN 0.499 nan 8.290 nan 0.000 0.444 260 K N 3.020 123.499 120.400 0.132 0.000 2.203 260 K HA 0.692 5.011 4.320 -0.002 0.000 0.251 260 K C 0.147 176.789 176.600 0.071 0.000 0.944 260 K CA -0.080 56.258 56.287 0.084 0.000 0.829 260 K CB 1.747 34.300 32.500 0.089 0.000 1.125 260 K HN 1.020 nan 8.250 nan 0.000 0.430 261 G N 2.119 110.946 108.800 0.046 0.000 2.496 261 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.243 261 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.243 261 G C -0.932 173.975 174.900 0.012 0.000 1.176 261 G CA -0.224 44.898 45.100 0.038 0.000 0.940 261 G HN 0.556 nan 8.290 nan 0.000 0.573 262 K N 0.086 120.481 120.400 -0.008 0.000 2.422 262 K HA 0.649 4.967 4.320 -0.002 0.000 0.251 262 K C 0.085 176.584 176.600 -0.169 0.000 0.933 262 K CA 0.043 56.274 56.287 -0.093 0.000 0.798 262 K CB 1.767 34.196 32.500 -0.119 0.000 1.238 262 K HN 1.165 nan 8.250 nan 0.000 0.428 263 S N 1.911 117.480 115.700 -0.218 0.000 2.664 263 S HA 0.512 4.980 4.470 -0.002 0.000 0.304 263 S C -0.922 173.447 174.600 -0.386 0.000 1.099 263 S CA -0.718 57.364 58.200 -0.197 0.000 1.003 263 S CB 1.096 64.249 63.200 -0.079 0.000 1.092 263 S HN 0.649 nan 8.310 nan 0.000 0.525 264 H N 1.323 120.444 119.070 0.085 0.000 2.970 264 H HA 0.329 4.884 4.556 -0.002 0.000 0.315 264 H C -1.417 173.959 175.328 0.081 0.000 0.992 264 H CA -0.510 55.597 56.048 0.098 0.000 1.363 264 H CB 1.326 31.170 29.762 0.137 0.000 1.532 264 H HN 0.751 nan 8.280 nan 0.000 0.514 265 D N 2.786 123.289 120.400 0.172 0.000 2.344 265 D HA 0.034 4.673 4.640 -0.002 0.000 0.253 265 D C 0.326 176.721 176.300 0.160 0.000 1.255 265 D CA -0.210 53.872 54.000 0.136 0.000 0.894 265 D CB 0.316 41.184 40.800 0.113 0.000 1.067 265 D HN 0.405 nan 8.370 nan 0.000 0.492 266 C N 3.109 122.495 119.300 0.143 0.000 2.780 266 C HA 0.355 4.813 4.460 -0.002 0.000 0.287 266 C C 1.990 177.023 174.990 0.071 0.000 1.288 266 C CA -0.070 59.042 59.018 0.157 0.000 1.713 266 C CB -0.563 27.265 27.740 0.147 0.000 1.955 266 C HN 0.767 nan 8.230 nan 0.000 0.613 267 G N 1.259 110.095 108.800 0.061 0.000 2.939 267 G HA2 0.006 3.964 3.960 -0.002 0.000 0.210 267 G HA3 0.006 3.964 3.960 -0.002 0.000 0.210 267 G C 0.386 175.306 174.900 0.033 0.000 1.160 267 G CA -0.018 45.096 45.100 0.024 0.000 0.770 267 G HN 0.673 nan 8.290 nan 0.000 0.543 268 N N -0.615 118.128 118.700 0.072 0.000 2.314 268 N HA 0.225 4.963 4.740 -0.002 0.000 0.304 268 N C 0.635 176.213 175.510 0.113 0.000 1.073 268 N CA -0.644 52.450 53.050 0.074 0.000 0.822 268 N CB 2.387 40.918 38.487 0.074 0.000 1.280 268 N HN -0.096 nan 8.380 nan 0.000 0.489 269 K N 0.881 121.339 120.400 0.097 0.000 2.044 269 K HA -0.179 4.139 4.320 -0.002 0.000 0.210 269 K C 1.750 178.452 176.600 0.169 0.000 1.049 269 K CA 1.317 57.688 56.287 0.141 0.000 0.927 269 K CB -0.110 32.444 32.500 0.090 0.000 0.713 269 K HN 0.533 nan 8.250 nan 0.000 0.443 270 L N 0.623 121.915 121.223 0.116 0.000 2.027 270 L HA -0.013 4.325 4.340 -0.002 0.000 0.206 270 L C 2.202 179.148 176.870 0.126 0.000 1.074 270 L CA 2.255 57.156 54.840 0.102 0.000 0.745 270 L CB -1.057 41.049 42.059 0.078 0.000 0.898 270 L HN 0.322 nan 8.230 nan 0.000 0.433 271 G N -1.730 107.157 108.800 0.145 0.000 2.442 271 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.219 271 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.219 271 G C 1.575 176.601 174.900 0.210 0.000 1.141 271 G CA 1.021 46.223 45.100 0.169 0.000 0.763 271 G HN 0.527 nan 8.290 nan 0.000 0.554 272 Y N 1.006 121.353 120.300 0.078 0.000 2.200 272 Y HA 0.017 4.566 4.550 -0.002 0.000 0.290 272 Y C 2.754 178.716 175.900 0.104 0.000 1.137 272 Y CA 1.579 59.723 58.100 0.073 0.000 1.163 272 Y CB -0.232 38.259 38.460 0.051 0.000 0.988 272 Y HN 0.188 nan 8.280 nan 0.000 0.518 273 M N -0.092 119.477 119.600 -0.052 0.000 2.175 273 M HA -0.240 4.238 4.480 -0.002 0.000 0.264 273 M C 2.110 178.397 176.300 -0.022 0.000 1.063 273 M CA 1.853 57.062 55.300 -0.152 0.000 1.119 273 M CB -0.275 32.306 32.600 -0.033 0.000 1.377 273 M HN 0.299 nan 8.290 nan 0.000 0.415 274 Q N -0.062 119.767 119.800 0.049 0.000 2.083 274 Q HA -0.053 4.286 4.340 -0.002 0.000 0.198 274 Q C 2.300 178.364 176.000 0.107 0.000 0.969 274 Q CA 1.455 57.317 55.803 0.097 0.000 0.838 274 Q CB -0.262 28.548 28.738 0.120 0.000 0.900 274 Q HN 0.584 nan 8.270 nan 0.000 0.436 275 A N 0.607 123.470 122.820 0.072 0.000 1.930 275 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 275 A C 1.849 179.483 177.584 0.083 0.000 1.175 275 A CA 0.788 52.822 52.037 -0.005 0.000 0.627 275 A CB -0.786 18.135 19.000 -0.132 0.000 0.815 275 A HN 0.447 nan 8.150 nan 0.000 0.443 276 F N 0.645 120.492 119.950 -0.171 0.000 2.091 276 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 276 F C 2.228 178.018 175.800 -0.016 0.000 1.103 276 F CA 2.136 60.025 58.000 -0.186 0.000 1.228 276 F CB -0.068 38.692 39.000 -0.400 0.000 0.984 276 F HN 0.069 nan 8.300 nan 0.000 0.477 277 V N 0.790 120.925 119.914 0.367 0.000 2.307 277 V HA -0.293 3.826 4.120 -0.002 0.000 0.245 277 V C 2.144 178.409 176.094 0.285 0.000 1.045 277 V CA 2.331 64.879 62.300 0.414 0.000 1.024 277 V CB -0.836 31.184 31.823 0.329 0.000 0.651 277 V HN 0.383 nan 8.190 nan 0.000 0.449 278 E N -0.759 119.535 120.200 0.156 0.000 2.097 278 E HA -0.267 4.081 4.350 -0.002 0.000 0.196 278 E C 2.139 178.691 176.600 -0.079 0.000 1.000 278 E CA 1.906 58.325 56.400 0.032 0.000 0.804 278 E CB -0.326 29.367 29.700 -0.012 0.000 0.740 278 E HN 0.697 nan 8.360 nan 0.000 0.454 279 Y N 0.640 120.914 120.300 -0.043 0.000 2.314 279 Y HA -0.030 4.518 4.550 -0.002 0.000 0.293 279 Y C 2.612 178.483 175.900 -0.048 0.000 1.129 279 Y CA 1.111 59.194 58.100 -0.029 0.000 1.201 279 Y CB -0.359 38.020 38.460 -0.136 0.000 0.999 279 Y HN 0.085 nan 8.280 nan 0.000 0.541 280 G N -0.173 108.626 108.800 -0.001 0.000 2.408 280 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 280 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 280 G C 1.642 176.605 174.900 0.106 0.000 1.150 280 G CA 0.903 45.863 45.100 -0.233 0.000 0.776 280 G HN 0.396 nan 8.290 nan 0.000 0.542 281 I N -0.057 120.711 120.570 0.330 0.000 2.394 281 I HA -0.068 4.101 4.170 -0.002 0.000 0.251 281 I C 2.713 178.899 176.117 0.114 0.000 1.136 281 I CA 0.741 62.242 61.300 0.334 0.000 1.425 281 I CB 0.007 38.130 38.000 0.205 0.000 1.079 281 I HN 0.063 nan 8.210 nan 0.000 0.425 282 R N -0.817 119.669 120.500 -0.022 0.000 2.310 282 R HA 0.026 4.365 4.340 -0.002 0.000 0.202 282 R C 0.730 177.011 176.300 -0.033 0.000 0.933 282 R CA -0.121 55.865 56.100 -0.190 0.000 1.054 282 R CB -0.240 29.660 30.300 -0.666 0.000 0.985 282 R HN 0.339 nan 8.270 nan 0.000 0.489 283 H N 2.553 121.626 119.070 0.005 0.000 3.094 283 H HA -0.093 4.462 4.556 -0.002 0.000 0.320 283 H C 1.128 176.480 175.328 0.040 0.000 1.000 283 H CA 0.664 56.736 56.048 0.040 0.000 1.413 283 H CB 0.677 30.423 29.762 -0.027 0.000 1.405 283 H HN 0.276 nan 8.280 nan 0.000 0.586 284 N N 3.042 121.539 118.700 -0.338 0.000 2.223 284 N HA -0.150 4.589 4.740 -0.002 0.000 0.185 284 N C 0.921 176.401 175.510 -0.051 0.000 1.016 284 N CA 1.803 54.753 53.050 -0.166 0.000 0.863 284 N CB -0.008 38.383 38.487 -0.160 0.000 0.983 284 N HN 0.442 nan 8.380 nan 0.000 0.429 285 T N -0.312 114.261 114.554 0.031 0.000 2.978 285 T HA 0.368 4.717 4.350 -0.002 0.000 0.248 285 T C 1.512 176.359 174.700 0.244 0.000 1.018 285 T CA -0.172 62.023 62.100 0.158 0.000 1.026 285 T CB 0.522 69.496 68.868 0.177 0.000 1.032 285 T HN 0.109 nan 8.240 nan 0.000 0.485 286 L N -0.249 121.244 121.223 0.450 0.000 2.817 286 L HA 0.411 4.750 4.340 -0.002 0.000 0.248 286 L C 2.541 179.529 176.870 0.197 0.000 1.133 286 L CA 0.079 55.030 54.840 0.186 0.000 0.935 286 L CB -0.074 41.949 42.059 -0.060 0.000 1.266 286 L HN 0.218 nan 8.230 nan 0.000 0.535 287 G N 0.445 109.390 108.800 0.242 0.000 2.505 287 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.220 287 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.220 287 G C 1.522 176.548 174.900 0.209 0.000 1.145 287 G CA 1.866 47.100 45.100 0.224 0.000 0.761 287 G HN 0.236 nan 8.290 nan 0.000 0.571 288 T N -0.230 114.413 114.554 0.148 0.000 2.857 288 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 288 T C 2.150 176.930 174.700 0.133 0.000 1.048 288 T CA 1.483 63.652 62.100 0.115 0.000 1.139 288 T CB -0.013 68.901 68.868 0.078 0.000 0.874 288 T HN 0.592 nan 8.240 nan 0.000 0.455 289 E N -0.084 120.211 120.200 0.157 0.000 2.072 289 E HA -0.085 4.263 4.350 -0.002 0.000 0.190 289 E C 1.908 178.658 176.600 0.249 0.000 0.982 289 E CA 0.681 57.180 56.400 0.165 0.000 0.803 289 E CB -0.219 29.559 29.700 0.131 0.000 0.755 289 E HN 0.469 nan 8.360 nan 0.000 0.453 290 F N 2.145 122.163 119.950 0.114 0.000 2.134 290 F HA -0.145 4.380 4.527 -0.002 0.000 0.299 290 F C 2.189 178.154 175.800 0.275 0.000 1.097 290 F CA 1.867 59.974 58.000 0.179 0.000 1.264 290 F CB -0.207 38.847 39.000 0.090 0.000 1.001 290 F HN -0.114 nan 8.300 nan 0.000 0.479 291 K N 0.325 120.799 120.400 0.124 0.000 2.057 291 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 291 K C 2.165 178.746 176.600 -0.033 0.000 1.049 291 K CA 1.293 57.570 56.287 -0.016 0.000 0.931 291 K CB -0.434 32.103 32.500 0.061 0.000 0.714 291 K HN 0.345 nan 8.250 nan 0.000 0.440 292 A N 0.544 123.390 122.820 0.044 0.000 1.897 292 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 292 A C 1.893 179.487 177.584 0.017 0.000 1.181 292 A CA 1.200 53.251 52.037 0.025 0.000 0.620 292 A CB -1.048 17.986 19.000 0.057 0.000 0.821 292 A HN 0.722 nan 8.150 nan 0.000 0.443 293 W N 0.550 121.791 121.300 -0.098 0.000 2.338 293 W HA -0.187 4.472 4.660 -0.002 0.000 0.304 293 W C 1.711 178.131 176.519 -0.164 0.000 1.212 293 W CA 1.873 59.157 57.345 -0.102 0.000 1.264 293 W CB -0.260 29.163 29.460 -0.062 0.000 1.142 293 W HN 0.248 nan 8.180 nan 0.000 0.512 294 L N 0.452 121.469 121.223 -0.343 0.000 2.027 294 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 294 L C 2.502 179.103 176.870 -0.448 0.000 1.074 294 L CA 2.077 56.567 54.840 -0.584 0.000 0.745 294 L CB -0.693 41.101 42.059 -0.441 0.000 0.898 294 L HN 0.016 nan 8.230 nan 0.000 0.433 295 E N -0.449 119.585 120.200 -0.277 0.000 2.118 295 E HA -0.302 4.046 4.350 -0.002 0.000 0.195 295 E C 1.881 178.347 176.600 -0.223 0.000 0.992 295 E CA 1.716 57.994 56.400 -0.203 0.000 0.804 295 E CB 0.093 29.719 29.700 -0.124 0.000 0.741 295 E HN 0.482 nan 8.360 nan 0.000 0.458 296 E N 0.635 120.676 120.200 -0.265 0.000 2.011 296 E HA -0.207 4.141 4.350 -0.002 0.000 0.191 296 E C 2.047 178.446 176.600 -0.336 0.000 0.979 296 E CA 0.617 56.870 56.400 -0.246 0.000 0.822 296 E CB -0.099 29.480 29.700 -0.202 0.000 0.782 296 E HN 0.039 nan 8.360 nan 0.000 0.459 297 E N 0.083 119.952 120.200 -0.552 0.000 2.132 297 E HA -0.234 4.114 4.350 -0.002 0.000 0.218 297 E C 1.077 177.441 176.600 -0.393 0.000 1.058 297 E CA 1.298 57.350 56.400 -0.579 0.000 0.882 297 E CB -0.095 28.922 29.700 -1.140 0.000 0.774 297 E HN 0.291 nan 8.360 nan 0.000 0.467 298 M N 0.000 119.362 119.600 -0.397 0.000 2.572 298 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 298 M CA 0.000 55.152 55.300 -0.246 0.000 0.988 298 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411