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 2gqd_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKRVVITGMG ALSPIGNDVK TTWENALKGV NGIDKITRID TEPYSVHLAG DATA SEQUENCE ELKNFNIEDH IDKKEARRMD RFTQYAIVAA REAVKDAQLD INENTADRIG DATA SEQUENCE VWIGSGIGGM ETFEIAHKQL MDKGPRRVSP FFVPMLIPDM ATGQVSIDLG DATA SEQUENCE AKGPNGATVT ACATGTNSIG EAFKIVQRGD ADAMITGGTE APITHMAIAG DATA SEQUENCE FSASRALSTN DDIETACRPF QEGRDGFVMG EGAGILVIES LESAQARGAN DATA SEQUENCE IYAEIVGYGT TGDAYHITAP APEGEGGSRA MQAAMDDAGI EPKDVQYLNA DATA SEQUENCE HGTSTPVGDL NEVKAIKNTF GEAAKHLKVS STKSMTGHLL GATGGIEAIF DATA SEQUENCE SALSIKDSKV APTIHAVTPD PECDLDIVPN EAQDLDITYA MSNSLGFGGH DATA SEQUENCE NAVLVFKKFE A 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.516 175.510 0.010 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 4 N CB 0.000 38.488 38.487 0.002 0.000 1.341 5 K N 1.241 121.643 120.400 0.003 0.000 2.118 5 K HA 0.494 4.814 4.320 0.000 0.000 0.267 5 K C -0.151 176.490 176.600 0.068 0.000 0.991 5 K CA -0.545 55.759 56.287 0.028 0.000 0.916 5 K CB 1.699 34.206 32.500 0.012 0.000 1.041 5 K HN 0.542 nan 8.250 nan 0.000 0.455 6 R N 1.319 121.873 120.500 0.090 0.000 2.389 6 R HA 0.195 4.535 4.340 0.000 0.000 0.295 6 R C -0.526 175.856 176.300 0.136 0.000 1.075 6 R CA -0.413 55.767 56.100 0.133 0.000 1.005 6 R CB 0.698 31.082 30.300 0.140 0.000 0.987 6 R HN 0.259 nan 8.270 nan 0.000 0.452 7 V N 4.711 124.739 119.914 0.191 0.000 2.417 7 V HA 0.351 4.471 4.120 0.000 0.000 0.291 7 V C 0.090 176.247 176.094 0.105 0.000 1.024 7 V CA -0.736 61.669 62.300 0.176 0.000 0.861 7 V CB 1.532 33.565 31.823 0.350 0.000 0.985 7 V HN 0.573 nan 8.190 nan 0.000 0.436 8 V N 2.905 122.850 119.914 0.052 0.000 2.864 8 V HA 0.682 4.803 4.120 0.000 0.000 0.314 8 V C -0.466 175.640 176.094 0.019 0.000 1.073 8 V CA -0.972 61.332 62.300 0.007 0.000 0.956 8 V CB 2.164 33.918 31.823 -0.115 0.000 1.023 8 V HN 0.644 nan 8.190 nan 0.000 0.435 9 I N 3.309 123.905 120.570 0.043 0.000 2.304 9 I HA 0.374 4.544 4.170 0.000 0.000 0.291 9 I C 1.312 177.512 176.117 0.140 0.000 1.018 9 I CA 0.163 61.509 61.300 0.078 0.000 1.260 9 I CB 1.825 39.866 38.000 0.069 0.000 1.390 9 I HN 0.997 nan 8.210 nan 0.000 0.475 10 T N 0.842 115.464 114.554 0.113 0.000 2.990 10 T HA 0.310 4.660 4.350 0.000 0.000 0.250 10 T C 0.628 175.459 174.700 0.218 0.000 1.041 10 T CA -0.113 62.050 62.100 0.105 0.000 1.010 10 T CB 0.541 69.411 68.868 0.003 0.000 1.003 10 T HN 0.627 nan 8.240 nan 0.000 0.499 11 G N 0.659 109.572 108.800 0.189 0.000 2.706 11 G HA2 0.679 4.639 3.960 0.000 0.000 0.297 11 G HA3 0.679 4.639 3.960 0.000 0.000 0.297 11 G C -1.570 173.322 174.900 -0.013 0.000 1.403 11 G CA -1.014 44.175 45.100 0.149 0.000 0.954 11 G HN 0.273 nan 8.290 nan 0.000 0.500 12 M N 0.549 120.105 119.600 -0.074 0.000 2.446 12 M HA 0.633 5.113 4.480 0.000 0.000 0.294 12 M C -0.156 176.079 176.300 -0.108 0.000 1.158 12 M CA -0.586 54.599 55.300 -0.191 0.000 0.899 12 M CB 3.012 35.363 32.600 -0.416 0.000 1.687 12 M HN 0.765 nan 8.290 nan 0.000 0.455 13 G N 1.319 110.054 108.800 -0.110 0.000 2.682 13 G HA2 0.897 4.857 3.960 0.000 0.000 0.300 13 G HA3 0.897 4.857 3.960 0.000 0.000 0.300 13 G C -2.085 172.752 174.900 -0.106 0.000 1.391 13 G CA -0.586 44.467 45.100 -0.079 0.000 0.990 13 G HN 0.890 nan 8.290 nan 0.000 0.501 14 A N 1.380 124.140 122.820 -0.100 0.000 2.547 14 A HA 0.784 5.104 4.320 0.000 0.000 0.297 14 A C -1.464 176.038 177.584 -0.137 0.000 1.056 14 A CA -0.491 51.469 52.037 -0.128 0.000 0.688 14 A CB 1.336 20.247 19.000 -0.149 0.000 1.282 14 A HN 0.776 nan 8.150 nan 0.000 0.400 15 L N 2.366 123.472 121.223 -0.195 0.000 2.376 15 L HA 0.720 5.060 4.340 0.000 0.000 0.275 15 L C 0.109 176.814 176.870 -0.275 0.000 0.987 15 L CA -0.372 54.289 54.840 -0.298 0.000 0.828 15 L CB 2.049 43.790 42.059 -0.530 0.000 1.249 15 L HN 0.952 nan 8.230 nan 0.000 0.409 16 S N 2.047 117.625 115.700 -0.203 0.000 2.618 16 S HA 0.592 5.062 4.470 0.000 0.000 0.277 16 S C -2.574 171.969 174.600 -0.095 0.000 1.138 16 S CA -1.296 56.828 58.200 -0.126 0.000 0.844 16 S CB 2.241 65.418 63.200 -0.038 0.000 1.127 16 S HN 0.259 nan 8.310 nan 0.000 0.474 17 P HA 0.078 nan 4.420 nan 0.000 0.226 17 P C 0.800 178.103 177.300 0.006 0.000 1.146 17 P CA 0.875 63.963 63.100 -0.020 0.000 0.773 17 P CB -0.328 31.377 31.700 0.007 0.000 0.772 18 I N -5.644 114.942 120.570 0.026 0.000 3.654 18 I HA 0.647 4.817 4.170 0.000 0.000 0.337 18 I C 0.138 176.282 176.117 0.045 0.000 1.568 18 I CA -0.556 60.767 61.300 0.039 0.000 1.115 18 I CB 0.364 38.395 38.000 0.051 0.000 1.300 18 I HN -0.180 nan 8.210 nan 0.000 0.471 19 G N 1.220 110.035 108.800 0.024 0.000 2.322 19 G HA2 -0.012 3.948 3.960 0.000 0.000 0.289 19 G HA3 -0.012 3.948 3.960 0.000 0.000 0.289 19 G C -0.897 174.002 174.900 -0.001 0.000 1.687 19 G CA -0.712 44.407 45.100 0.031 0.000 0.944 19 G HN 0.051 nan 8.290 nan 0.000 0.718 20 N N 0.544 119.260 118.700 0.026 0.000 2.314 20 N HA 0.217 4.957 4.740 0.000 0.000 0.200 20 N C -0.187 175.342 175.510 0.031 0.000 1.135 20 N CA 0.878 53.942 53.050 0.024 0.000 0.835 20 N CB 0.547 39.120 38.487 0.144 0.000 0.989 20 N HN 0.871 nan 8.380 nan 0.000 0.478 21 D N -3.755 116.662 120.400 0.028 0.000 2.692 21 D HA 0.119 4.760 4.640 0.000 0.000 0.290 21 D C 0.782 177.102 176.300 0.035 0.000 1.281 21 D CA -0.737 53.279 54.000 0.027 0.000 0.804 21 D CB 0.771 41.606 40.800 0.058 0.000 1.331 21 D HN -0.289 nan 8.370 nan 0.000 0.432 22 V N 0.287 120.216 119.914 0.024 0.000 2.261 22 V HA -0.241 3.880 4.120 0.000 0.000 0.246 22 V C 2.535 178.710 176.094 0.135 0.000 1.047 22 V CA 2.486 64.807 62.300 0.035 0.000 1.015 22 V CB -0.783 31.019 31.823 -0.035 0.000 0.642 22 V HN 0.753 nan 8.190 nan 0.000 0.446 23 K N -0.230 120.248 120.400 0.129 0.000 2.044 23 K HA -0.234 4.086 4.320 0.000 0.000 0.210 23 K C 2.152 178.847 176.600 0.159 0.000 1.049 23 K CA 2.306 58.694 56.287 0.169 0.000 0.927 23 K CB -0.436 32.138 32.500 0.122 0.000 0.713 23 K HN 0.542 nan 8.250 nan 0.000 0.443 24 T N 0.316 114.938 114.554 0.113 0.000 2.643 24 T HA -0.136 4.214 4.350 0.000 0.000 0.264 24 T C 1.878 176.645 174.700 0.111 0.000 1.045 24 T CA 1.987 64.140 62.100 0.088 0.000 1.155 24 T CB -0.660 68.248 68.868 0.068 0.000 0.863 24 T HN 0.368 nan 8.240 nan 0.000 0.420 25 T N 0.849 115.489 114.554 0.144 0.000 2.665 25 T HA -0.165 4.185 4.350 0.000 0.000 0.268 25 T C 1.507 176.408 174.700 0.335 0.000 1.035 25 T CA 1.400 63.625 62.100 0.209 0.000 1.151 25 T CB -0.448 68.534 68.868 0.189 0.000 0.862 25 T HN 0.569 nan 8.240 nan 0.000 0.438 26 W N 1.627 123.014 121.300 0.145 0.000 2.379 26 W HA -0.091 4.569 4.660 0.001 0.000 0.307 26 W C 2.104 178.632 176.519 0.015 0.000 1.200 26 W CA 0.951 58.370 57.345 0.124 0.000 1.297 26 W CB -0.074 29.451 29.460 0.108 0.000 1.140 26 W HN 0.384 nan 8.180 nan 0.000 0.507 27 E N 0.429 120.604 120.200 -0.042 0.000 2.023 27 E HA -0.274 4.076 4.350 0.000 0.000 0.196 27 E C 1.811 178.294 176.600 -0.195 0.000 1.003 27 E CA 1.499 57.783 56.400 -0.193 0.000 0.809 27 E CB -0.542 29.125 29.700 -0.055 0.000 0.755 27 E HN 0.164 nan 8.360 nan 0.000 0.449 28 N N 0.483 119.133 118.700 -0.083 0.000 2.192 28 N HA -0.171 4.569 4.740 0.000 0.000 0.188 28 N C 1.554 176.985 175.510 -0.131 0.000 1.013 28 N CA 1.243 54.247 53.050 -0.077 0.000 0.863 28 N CB -0.290 38.189 38.487 -0.013 0.000 0.990 28 N HN 0.161 nan 8.380 nan 0.000 0.430 29 A N 0.509 123.228 122.820 -0.167 0.000 1.930 29 A HA 0.007 4.327 4.320 0.000 0.000 0.217 29 A C 2.169 179.509 177.584 -0.408 0.000 1.175 29 A CA 0.714 52.582 52.037 -0.281 0.000 0.627 29 A CB -0.463 18.323 19.000 -0.357 0.000 0.815 29 A HN 0.248 nan 8.150 nan 0.000 0.443 30 L N -1.532 119.374 121.223 -0.530 0.000 2.610 30 L HA 0.025 4.365 4.340 0.000 0.000 0.232 30 L C 1.687 178.369 176.870 -0.314 0.000 1.149 30 L CA 0.758 55.284 54.840 -0.523 0.000 0.872 30 L CB -0.078 41.565 42.059 -0.694 0.000 0.992 30 L HN 0.274 nan 8.230 nan 0.000 0.447 31 K N -0.256 119.999 120.400 -0.242 0.000 2.358 31 K HA 0.224 4.544 4.320 0.000 0.000 0.200 31 K C 0.970 177.491 176.600 -0.132 0.000 1.030 31 K CA 0.359 56.549 56.287 -0.161 0.000 1.097 31 K CB 0.798 33.223 32.500 -0.125 0.000 0.862 31 K HN 0.178 nan 8.250 nan 0.000 0.534 32 G N 1.644 110.351 108.800 -0.156 0.000 2.295 32 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 32 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 32 G C 0.021 174.860 174.900 -0.102 0.000 1.055 32 G CA 0.003 45.023 45.100 -0.134 0.000 0.922 32 G HN 0.104 nan 8.290 nan 0.000 0.503 33 V N 0.372 120.232 119.914 -0.091 0.000 2.715 33 V HA 0.255 4.375 4.120 0.000 0.000 0.299 33 V C 0.890 176.956 176.094 -0.047 0.000 1.054 33 V CA -0.657 61.611 62.300 -0.052 0.000 1.077 33 V CB 1.561 33.362 31.823 -0.037 0.000 0.972 33 V HN 0.503 nan 8.190 nan 0.000 0.484 34 N N 3.152 121.843 118.700 -0.014 0.000 2.408 34 N HA 0.246 4.986 4.740 0.000 0.000 0.257 34 N C 0.865 176.388 175.510 0.022 0.000 1.064 34 N CA 0.381 53.435 53.050 0.006 0.000 0.952 34 N CB 1.713 40.243 38.487 0.071 0.000 1.093 34 N HN 0.776 nan 8.380 nan 0.000 0.490 35 G N 3.532 112.345 108.800 0.021 0.000 2.683 35 G HA2 0.050 4.010 3.960 0.000 0.000 0.213 35 G HA3 0.050 4.010 3.960 0.000 0.000 0.213 35 G C 0.736 175.661 174.900 0.042 0.000 1.142 35 G CA -0.001 45.118 45.100 0.031 0.000 0.793 35 G HN 0.550 nan 8.290 nan 0.000 0.534 36 I N 1.367 121.971 120.570 0.057 0.000 2.496 36 I HA 0.440 4.611 4.170 0.000 0.000 0.285 36 I C -0.437 175.719 176.117 0.065 0.000 1.080 36 I CA -0.253 61.088 61.300 0.069 0.000 1.404 36 I CB 0.751 38.808 38.000 0.095 0.000 1.403 36 I HN -0.030 nan 8.210 nan 0.000 0.539 37 D N 3.777 124.211 120.400 0.057 0.000 2.692 37 D HA 0.265 4.905 4.640 0.000 0.000 0.290 37 D C -0.846 175.487 176.300 0.055 0.000 1.281 37 D CA -0.700 53.332 54.000 0.054 0.000 0.804 37 D CB 1.564 42.392 40.800 0.047 0.000 1.331 37 D HN 0.294 nan 8.370 nan 0.000 0.432 38 K N 0.834 121.268 120.400 0.057 0.000 2.485 38 K HA 0.213 4.533 4.320 0.000 0.000 0.277 38 K C -0.109 176.528 176.600 0.062 0.000 0.990 38 K CA 0.197 56.525 56.287 0.068 0.000 0.994 38 K CB 0.380 32.918 32.500 0.062 0.000 0.906 38 K HN 0.312 nan 8.250 nan 0.000 0.488 39 I N 2.686 123.296 120.570 0.067 0.000 2.533 39 I HA -0.092 4.078 4.170 0.000 0.000 0.284 39 I C 1.561 177.708 176.117 0.051 0.000 1.109 39 I CA 0.419 61.745 61.300 0.044 0.000 1.412 39 I CB 0.836 38.844 38.000 0.014 0.000 1.396 39 I HN 0.800 nan 8.210 nan 0.000 0.543 40 T N 1.873 116.454 114.554 0.044 0.000 2.975 40 T HA 0.150 4.500 4.350 0.000 0.000 0.257 40 T C 1.764 176.490 174.700 0.044 0.000 1.003 40 T CA -0.357 61.773 62.100 0.049 0.000 0.932 40 T CB 0.170 69.069 68.868 0.052 0.000 1.087 40 T HN 0.393 nan 8.240 nan 0.000 0.512 41 R N 1.594 122.112 120.500 0.030 0.000 2.091 41 R HA 0.173 4.513 4.340 0.000 0.000 0.238 41 R C 1.095 177.391 176.300 -0.007 0.000 1.136 41 R CA 1.048 57.159 56.100 0.019 0.000 0.959 41 R CB -0.516 29.787 30.300 0.005 0.000 0.856 41 R HN 0.684 nan 8.270 nan 0.000 0.437 42 I N -3.213 117.335 120.570 -0.036 0.000 2.994 42 I HA 0.313 4.484 4.170 0.000 0.000 0.306 42 I C -0.854 175.295 176.117 0.052 0.000 1.195 42 I CA -1.360 59.909 61.300 -0.052 0.000 1.001 42 I CB 2.006 39.794 38.000 -0.353 0.000 1.244 42 I HN -0.315 nan 8.210 nan 0.000 0.437 43 D N 2.225 122.721 120.400 0.160 0.000 2.382 43 D HA 0.072 4.712 4.640 0.000 0.000 0.259 43 D C 0.595 177.081 176.300 0.310 0.000 1.224 43 D CA 0.470 54.597 54.000 0.211 0.000 0.894 43 D CB 1.076 42.002 40.800 0.210 0.000 1.127 43 D HN 0.712 nan 8.370 nan 0.000 0.487 44 T N 2.959 117.680 114.554 0.278 0.000 3.163 44 T HA -0.014 4.336 4.350 0.000 0.000 0.252 44 T C 1.223 176.184 174.700 0.434 0.000 1.056 44 T CA -0.175 62.146 62.100 0.368 0.000 0.947 44 T CB -0.122 68.868 68.868 0.202 0.000 1.016 44 T HN 0.410 nan 8.240 nan 0.000 0.554 45 E N 2.410 122.796 120.200 0.310 0.000 2.038 45 E HA -0.069 4.281 4.350 0.000 0.000 0.195 45 E C -0.629 176.042 176.600 0.119 0.000 1.000 45 E CA 1.437 57.966 56.400 0.215 0.000 0.803 45 E CB -0.664 29.108 29.700 0.121 0.000 0.750 45 E HN 0.480 nan 8.360 nan 0.000 0.448 46 P HA -0.031 nan 4.420 nan 0.000 0.237 46 P C -0.179 176.904 177.300 -0.361 0.000 1.178 46 P CA 0.555 63.490 63.100 -0.275 0.000 0.766 46 P CB -0.236 31.193 31.700 -0.453 0.000 0.876 47 Y N -0.841 119.464 120.300 0.009 0.000 2.458 47 Y HA 0.326 4.876 4.550 0.000 0.000 0.322 47 Y C 2.001 177.822 175.900 -0.131 0.000 1.259 47 Y CA -0.613 57.439 58.100 -0.080 0.000 1.302 47 Y CB 0.513 38.886 38.460 -0.144 0.000 1.314 47 Y HN -0.327 nan 8.280 nan 0.000 0.509 48 S N -0.352 115.376 115.700 0.046 0.000 2.511 48 S HA 0.160 4.630 4.470 0.000 0.000 0.214 48 S C -0.063 174.502 174.600 -0.059 0.000 0.997 48 S CA -0.110 58.126 58.200 0.059 0.000 0.908 48 S CB 0.124 63.368 63.200 0.073 0.000 0.803 48 S HN 0.290 nan 8.310 nan 0.000 0.504 49 V N 2.112 121.879 119.914 -0.244 0.000 2.435 49 V HA 0.398 4.518 4.120 0.000 0.000 0.290 49 V C -0.122 175.688 176.094 -0.474 0.000 1.030 49 V CA -0.467 61.703 62.300 -0.217 0.000 0.881 49 V CB 1.204 32.942 31.823 -0.143 0.000 0.983 49 V HN 0.362 nan 8.190 nan 0.000 0.445 50 H N 2.809 121.896 119.070 0.029 0.000 3.398 50 H HA 0.481 5.038 4.556 0.000 0.000 0.260 50 H C -0.218 175.121 175.328 0.017 0.000 1.189 50 H CA -0.215 55.852 56.048 0.032 0.000 1.145 50 H CB 0.482 30.272 29.762 0.047 0.000 1.599 50 H HN 0.398 nan 8.280 nan 0.000 0.615 51 L N 0.613 121.887 121.223 0.085 0.000 2.322 51 L HA 0.875 5.216 4.340 0.000 0.000 0.269 51 L C -0.302 176.584 176.870 0.027 0.000 1.012 51 L CA -1.068 53.808 54.840 0.061 0.000 0.815 51 L CB 1.921 44.020 42.059 0.066 0.000 1.295 51 L HN 0.180 nan 8.230 nan 0.000 0.438 52 A N 0.325 123.167 122.820 0.036 0.000 2.567 52 A HA 0.610 4.931 4.320 0.000 0.000 0.291 52 A C -0.636 176.973 177.584 0.041 0.000 1.048 52 A CA -0.143 51.913 52.037 0.031 0.000 0.661 52 A CB 1.049 20.054 19.000 0.010 0.000 1.288 52 A HN 0.743 nan 8.150 nan 0.000 0.424 53 G N 1.037 109.863 108.800 0.043 0.000 2.857 53 G HA2 0.518 4.478 3.960 0.000 0.000 0.326 53 G HA3 0.518 4.478 3.960 0.000 0.000 0.326 53 G C -0.291 174.620 174.900 0.018 0.000 0.950 53 G CA -0.156 44.966 45.100 0.036 0.000 1.400 53 G HN 0.653 nan 8.290 nan 0.000 0.473 54 E N 1.327 121.538 120.200 0.018 0.000 2.283 54 E HA 0.320 4.670 4.350 0.000 0.000 0.271 54 E C 0.120 176.708 176.600 -0.020 0.000 1.031 54 E CA -0.658 55.747 56.400 0.009 0.000 0.868 54 E CB 1.866 31.587 29.700 0.034 0.000 1.094 54 E HN 0.321 nan 8.360 nan 0.000 0.401 55 L N 2.071 123.252 121.223 -0.070 0.000 2.453 55 L HA 0.129 4.469 4.340 0.000 0.000 0.272 55 L C 0.299 177.178 176.870 0.015 0.000 1.182 55 L CA 0.304 55.080 54.840 -0.107 0.000 0.858 55 L CB -0.027 41.844 42.059 -0.312 0.000 1.120 55 L HN 0.313 nan 8.230 nan 0.000 0.474 56 K N 3.045 123.466 120.400 0.034 0.000 2.185 56 K HA 0.246 4.566 4.320 0.000 0.000 0.269 56 K C -0.178 176.488 176.600 0.111 0.000 0.987 56 K CA -0.628 55.700 56.287 0.069 0.000 0.865 56 K CB 0.910 33.439 32.500 0.048 0.000 1.090 56 K HN 0.570 nan 8.250 nan 0.000 0.450 57 N N 1.885 120.652 118.700 0.112 0.000 2.725 57 N HA -0.260 4.480 4.740 0.000 0.000 0.251 57 N C -1.106 174.503 175.510 0.165 0.000 1.031 57 N CA 0.842 53.956 53.050 0.107 0.000 0.720 57 N CB -1.298 37.234 38.487 0.075 0.000 0.930 57 N HN 0.412 nan 8.380 nan 0.000 0.543 58 F N 1.336 121.308 119.950 0.037 0.000 2.402 58 F HA 0.466 4.993 4.527 0.000 0.000 0.355 58 F C -0.059 175.789 175.800 0.080 0.000 1.123 58 F CA -1.170 56.864 58.000 0.057 0.000 1.021 58 F CB 0.915 39.924 39.000 0.016 0.000 1.160 58 F HN -0.020 nan 8.300 nan 0.000 0.451 59 N N 5.752 124.129 118.700 -0.538 0.000 2.407 59 N HA 0.217 4.957 4.740 0.000 0.000 0.277 59 N C 0.445 175.558 175.510 -0.662 0.000 0.995 59 N CA -0.512 52.270 53.050 -0.447 0.000 0.903 59 N CB 1.296 39.659 38.487 -0.207 0.000 1.218 59 N HN 0.719 nan 8.380 nan 0.000 0.487 60 I N 3.014 123.301 120.570 -0.471 0.000 2.614 60 I HA -0.055 4.116 4.170 0.000 0.000 0.258 60 I C 1.341 177.401 176.117 -0.095 0.000 1.189 60 I CA 1.427 62.587 61.300 -0.234 0.000 1.462 60 I CB -0.073 37.943 38.000 0.028 0.000 1.092 60 I HN 0.690 nan 8.210 nan 0.000 0.442 61 E N 0.001 120.130 120.200 -0.119 0.000 2.418 61 E HA -0.171 4.180 4.350 0.000 0.000 0.197 61 E C 1.134 177.660 176.600 -0.123 0.000 1.026 61 E CA 0.692 57.039 56.400 -0.088 0.000 0.862 61 E CB -0.065 29.591 29.700 -0.074 0.000 0.799 61 E HN 0.531 nan 8.360 nan 0.000 0.518 62 D N -0.413 119.862 120.400 -0.207 0.000 2.277 62 D HA -0.075 4.565 4.640 0.000 0.000 0.208 62 D C 1.462 177.503 176.300 -0.431 0.000 0.962 62 D CA 0.984 54.784 54.000 -0.334 0.000 0.865 62 D CB 0.129 40.653 40.800 -0.460 0.000 0.939 62 D HN 0.377 nan 8.370 nan 0.000 0.510 63 H N -1.156 117.866 119.070 -0.080 0.000 2.594 63 H HA 0.329 4.885 4.556 0.000 0.000 0.274 63 H C 0.581 175.898 175.328 -0.018 0.000 0.982 63 H CA 0.225 56.258 56.048 -0.026 0.000 1.228 63 H CB 1.852 31.625 29.762 0.019 0.000 1.447 63 H HN 0.032 nan 8.280 nan 0.000 0.485 64 I N 1.540 122.163 120.570 0.087 0.000 2.582 64 I HA 0.089 4.259 4.170 0.000 0.000 0.292 64 I C -0.175 175.940 176.117 -0.003 0.000 1.066 64 I CA -0.909 60.414 61.300 0.038 0.000 1.053 64 I CB 2.892 40.916 38.000 0.039 0.000 1.241 64 I HN -0.060 nan 8.210 nan 0.000 0.421 65 D N 4.923 125.314 120.400 -0.015 0.000 2.472 65 D HA -0.061 4.579 4.640 0.000 0.000 0.237 65 D C 0.993 177.274 176.300 -0.032 0.000 1.141 65 D CA 0.500 54.484 54.000 -0.026 0.000 0.875 65 D CB 1.239 42.023 40.800 -0.026 0.000 1.192 65 D HN 0.574 nan 8.370 nan 0.000 0.450 66 K N 3.139 123.520 120.400 -0.033 0.000 2.152 66 K HA -0.202 4.119 4.320 0.000 0.000 0.206 66 K C 1.518 178.090 176.600 -0.047 0.000 1.048 66 K CA 1.239 57.505 56.287 -0.034 0.000 0.933 66 K CB 0.171 32.654 32.500 -0.027 0.000 0.721 66 K HN 0.327 nan 8.250 nan 0.000 0.447 67 K N 0.229 120.599 120.400 -0.050 0.000 2.148 67 K HA -0.115 4.206 4.320 0.000 0.000 0.204 67 K C 1.897 178.431 176.600 -0.109 0.000 1.050 67 K CA 1.383 57.629 56.287 -0.069 0.000 0.942 67 K CB 0.075 32.543 32.500 -0.053 0.000 0.724 67 K HN 0.265 nan 8.250 nan 0.000 0.446 68 E N 0.056 120.200 120.200 -0.093 0.000 2.216 68 E HA 0.009 4.359 4.350 0.000 0.000 0.192 68 E C 1.962 178.494 176.600 -0.113 0.000 0.973 68 E CA 0.446 56.778 56.400 -0.113 0.000 0.851 68 E CB 0.199 29.852 29.700 -0.078 0.000 0.804 68 E HN 0.281 nan 8.360 nan 0.000 0.477 69 A N 1.656 124.430 122.820 -0.077 0.000 1.968 69 A HA -0.118 4.202 4.320 0.000 0.000 0.217 69 A C 1.976 179.516 177.584 -0.073 0.000 1.169 69 A CA 0.776 52.777 52.037 -0.060 0.000 0.638 69 A CB -0.175 18.810 19.000 -0.025 0.000 0.812 69 A HN -0.005 nan 8.150 nan 0.000 0.446 70 R N 0.038 120.488 120.500 -0.082 0.000 2.193 70 R HA -0.041 4.299 4.340 0.000 0.000 0.229 70 R C 1.031 177.261 176.300 -0.117 0.000 1.110 70 R CA 1.010 57.064 56.100 -0.077 0.000 0.988 70 R CB -0.491 29.767 30.300 -0.071 0.000 0.871 70 R HN 0.558 nan 8.270 nan 0.000 0.458 71 R N -0.355 120.026 120.500 -0.197 0.000 2.480 71 R HA 0.319 4.659 4.340 0.000 0.000 0.277 71 R C 0.045 176.248 176.300 -0.162 0.000 1.008 71 R CA 0.052 55.991 56.100 -0.269 0.000 1.090 71 R CB 0.362 30.341 30.300 -0.535 0.000 1.234 71 R HN -0.007 nan 8.270 nan 0.000 0.549 72 M N 0.399 119.924 119.600 -0.126 0.000 2.267 72 M HA 0.199 4.679 4.480 0.000 0.000 0.289 72 M C -0.939 175.282 176.300 -0.131 0.000 1.043 72 M CA -0.738 54.473 55.300 -0.149 0.000 0.928 72 M CB 2.440 34.941 32.600 -0.166 0.000 1.613 72 M HN -0.016 nan 8.290 nan 0.000 0.450 73 D N 2.162 122.475 120.400 -0.145 0.000 2.400 73 D HA 0.082 4.722 4.640 0.000 0.000 0.238 73 D C 0.787 176.955 176.300 -0.220 0.000 1.157 73 D CA 0.404 54.356 54.000 -0.080 0.000 0.889 73 D CB 1.204 42.068 40.800 0.107 0.000 1.199 73 D HN 0.644 nan 8.370 nan 0.000 0.436 74 R N 1.446 121.834 120.500 -0.187 0.000 2.119 74 R HA -0.233 4.107 4.340 0.000 0.000 0.246 74 R C 2.251 178.065 176.300 -0.809 0.000 1.146 74 R CA 2.166 57.968 56.100 -0.496 0.000 0.962 74 R CB -0.540 29.493 30.300 -0.445 0.000 0.863 74 R HN 0.623 nan 8.270 nan 0.000 0.442 75 F N 0.379 120.036 119.950 -0.487 0.000 2.202 75 F HA -0.119 4.408 4.527 0.000 0.000 0.301 75 F C 1.854 177.530 175.800 -0.207 0.000 1.082 75 F CA 1.422 59.225 58.000 -0.329 0.000 1.313 75 F CB -0.901 38.013 39.000 -0.142 0.000 1.024 75 F HN -0.219 nan 8.300 nan 0.000 0.495 76 T N 0.194 114.072 114.554 -1.126 0.000 2.851 76 T HA -0.128 4.222 4.350 0.000 0.000 0.262 76 T C 1.783 176.269 174.700 -0.357 0.000 1.043 76 T CA 1.411 63.036 62.100 -0.791 0.000 1.140 76 T CB -0.309 68.086 68.868 -0.788 0.000 0.872 76 T HN 0.416 nan 8.240 nan 0.000 0.446 77 Q N -0.077 119.536 119.800 -0.312 0.000 2.112 77 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 77 Q C 2.078 178.131 176.000 0.089 0.000 0.987 77 Q CA 1.597 57.348 55.803 -0.086 0.000 0.858 77 Q CB -0.293 28.427 28.738 -0.030 0.000 0.905 77 Q HN 0.559 nan 8.270 nan 0.000 0.420 78 Y N -0.254 119.997 120.300 -0.081 0.000 2.242 78 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 78 Y C 2.360 178.197 175.900 -0.105 0.000 1.137 78 Y CA 0.549 58.574 58.100 -0.125 0.000 1.181 78 Y CB -1.158 37.220 38.460 -0.136 0.000 0.989 78 Y HN 0.121 nan 8.280 nan 0.000 0.527 79 A N 0.507 123.360 122.820 0.054 0.000 1.902 79 A HA -0.133 4.187 4.320 0.000 0.000 0.217 79 A C 2.290 179.866 177.584 -0.014 0.000 1.181 79 A CA 1.530 53.570 52.037 0.005 0.000 0.623 79 A CB -0.858 18.122 19.000 -0.033 0.000 0.818 79 A HN 0.296 nan 8.150 nan 0.000 0.443 80 I N -0.040 120.512 120.570 -0.029 0.000 2.127 80 I HA -0.209 3.962 4.170 0.000 0.000 0.241 80 I C 2.525 178.639 176.117 -0.006 0.000 1.075 80 I CA 1.466 62.754 61.300 -0.020 0.000 1.334 80 I CB -1.277 36.709 38.000 -0.023 0.000 1.040 80 I HN 0.154 nan 8.210 nan 0.000 0.405 81 V N 1.276 121.188 119.914 -0.005 0.000 2.343 81 V HA -0.238 3.882 4.120 0.000 0.000 0.247 81 V C 2.752 178.811 176.094 -0.058 0.000 1.051 81 V CA 1.842 64.106 62.300 -0.059 0.000 1.036 81 V CB -1.057 30.679 31.823 -0.144 0.000 0.654 81 V HN 0.477 nan 8.190 nan 0.000 0.451 82 A N -0.293 122.498 122.820 -0.049 0.000 1.930 82 A HA 0.072 4.392 4.320 0.000 0.000 0.215 82 A C 2.394 179.960 177.584 -0.029 0.000 1.176 82 A CA 1.602 53.608 52.037 -0.051 0.000 0.632 82 A CB -0.598 18.366 19.000 -0.061 0.000 0.819 82 A HN 0.527 nan 8.150 nan 0.000 0.445 83 A N 0.091 122.901 122.820 -0.016 0.000 1.898 83 A HA -0.147 4.173 4.320 0.000 0.000 0.216 83 A C 2.212 179.797 177.584 0.002 0.000 1.181 83 A CA 1.473 53.507 52.037 -0.006 0.000 0.620 83 A CB -0.478 18.521 19.000 -0.002 0.000 0.819 83 A HN 0.521 nan 8.150 nan 0.000 0.442 84 R N -0.631 119.872 120.500 0.005 0.000 2.103 84 R HA -0.188 4.152 4.340 0.000 0.000 0.242 84 R C 2.329 178.642 176.300 0.022 0.000 1.142 84 R CA 1.666 57.777 56.100 0.018 0.000 0.960 84 R CB -0.322 29.997 30.300 0.031 0.000 0.858 84 R HN 0.769 nan 8.270 nan 0.000 0.439 85 E N 0.288 120.497 120.200 0.015 0.000 2.077 85 E HA -0.185 4.165 4.350 0.000 0.000 0.193 85 E C 1.912 178.522 176.600 0.016 0.000 0.989 85 E CA 1.175 57.587 56.400 0.020 0.000 0.800 85 E CB -0.010 29.694 29.700 0.008 0.000 0.746 85 E HN 0.379 nan 8.360 nan 0.000 0.452 86 A N 0.479 123.301 122.820 0.002 0.000 1.930 86 A HA -0.112 4.208 4.320 0.000 0.000 0.217 86 A C 2.377 179.974 177.584 0.022 0.000 1.175 86 A CA 1.244 53.284 52.037 0.004 0.000 0.627 86 A CB -0.515 18.476 19.000 -0.015 0.000 0.815 86 A HN 0.213 nan 8.150 nan 0.000 0.443 87 V N 0.085 120.011 119.914 0.019 0.000 2.307 87 V HA -0.243 3.877 4.120 0.000 0.000 0.245 87 V C 2.469 178.578 176.094 0.024 0.000 1.045 87 V CA 2.235 64.548 62.300 0.021 0.000 1.024 87 V CB -0.615 31.219 31.823 0.018 0.000 0.651 87 V HN 0.516 nan 8.190 nan 0.000 0.449 88 K N -0.232 120.184 120.400 0.027 0.000 2.063 88 K HA -0.272 4.049 4.320 0.000 0.000 0.208 88 K C 1.991 178.610 176.600 0.032 0.000 1.048 88 K CA 2.048 58.352 56.287 0.028 0.000 0.928 88 K CB -0.371 32.149 32.500 0.034 0.000 0.713 88 K HN 0.479 nan 8.250 nan 0.000 0.442 89 D N 0.275 120.701 120.400 0.043 0.000 2.097 89 D HA -0.129 4.511 4.640 0.000 0.000 0.195 89 D C 1.543 177.876 176.300 0.056 0.000 0.989 89 D CA 1.500 55.538 54.000 0.063 0.000 0.827 89 D CB 0.010 40.867 40.800 0.096 0.000 0.966 89 D HN 0.204 nan 8.370 nan 0.000 0.456 90 A N -0.476 122.375 122.820 0.052 0.000 2.167 90 A HA 0.010 4.331 4.320 0.000 0.000 0.214 90 A C 0.946 178.535 177.584 0.008 0.000 1.151 90 A CA 0.812 52.868 52.037 0.032 0.000 0.735 90 A CB -0.354 18.668 19.000 0.036 0.000 0.802 90 A HN 0.378 nan 8.150 nan 0.000 0.467 91 Q N -2.150 117.657 119.800 0.012 0.000 2.461 91 Q HA -0.211 4.129 4.340 0.000 0.000 0.273 91 Q C -0.327 175.675 176.000 0.004 0.000 1.163 91 Q CA 0.501 56.307 55.803 0.006 0.000 0.929 91 Q CB -1.922 26.815 28.738 -0.002 0.000 1.334 91 Q HN 0.583 nan 8.270 nan 0.000 0.499 92 L N 2.451 123.679 121.223 0.008 0.000 2.410 92 L HA 0.110 4.451 4.340 0.000 0.000 0.273 92 L C 0.251 177.126 176.870 0.008 0.000 1.144 92 L CA 0.352 55.197 54.840 0.008 0.000 0.863 92 L CB 0.580 42.647 42.059 0.012 0.000 1.140 92 L HN 0.084 nan 8.230 nan 0.000 0.463 93 D N 5.970 126.374 120.400 0.006 0.000 2.274 93 D HA 0.219 4.859 4.640 0.000 0.000 0.239 93 D C -0.382 175.923 176.300 0.008 0.000 1.104 93 D CA -0.189 53.816 54.000 0.007 0.000 0.840 93 D CB 1.220 42.022 40.800 0.005 0.000 1.100 93 D HN 0.481 nan 8.370 nan 0.000 0.477 94 I N 2.666 123.241 120.570 0.009 0.000 2.330 94 I HA 0.217 4.388 4.170 0.000 0.000 0.286 94 I C -0.119 176.003 176.117 0.008 0.000 1.025 94 I CA -0.508 60.798 61.300 0.010 0.000 1.197 94 I CB 0.464 38.470 38.000 0.011 0.000 1.358 94 I HN 0.424 nan 8.210 nan 0.000 0.467 95 N N 3.409 122.113 118.700 0.007 0.000 3.278 95 N HA 0.275 5.015 4.740 0.000 0.000 0.307 95 N C 0.394 175.908 175.510 0.006 0.000 1.551 95 N CA -0.811 52.243 53.050 0.006 0.000 0.794 95 N CB 0.582 39.072 38.487 0.005 0.000 1.770 95 N HN 0.149 nan 8.380 nan 0.000 0.612 96 E N -0.420 119.783 120.200 0.006 0.000 2.187 96 E HA -0.176 4.174 4.350 0.000 0.000 0.199 96 E C 0.290 176.894 176.600 0.006 0.000 1.004 96 E CA 1.359 57.762 56.400 0.005 0.000 0.813 96 E CB -0.322 29.381 29.700 0.005 0.000 0.736 96 E HN 0.491 nan 8.360 nan 0.000 0.468 97 N N -0.532 118.171 118.700 0.006 0.000 2.405 97 N HA -0.044 4.696 4.740 0.000 0.000 0.175 97 N C 1.799 177.313 175.510 0.007 0.000 1.051 97 N CA 1.386 54.439 53.050 0.006 0.000 0.899 97 N CB 0.249 38.739 38.487 0.005 0.000 1.000 97 N HN 0.298 nan 8.380 nan 0.000 0.451 98 T N -2.669 111.889 114.554 0.007 0.000 3.056 98 T HA 0.332 4.682 4.350 0.000 0.000 0.241 98 T C 2.050 176.757 174.700 0.011 0.000 1.006 98 T CA 0.562 62.667 62.100 0.009 0.000 1.115 98 T CB -0.266 68.607 68.868 0.008 0.000 0.939 98 T HN 0.007 nan 8.240 nan 0.000 0.462 99 A N 2.829 125.656 122.820 0.011 0.000 1.954 99 A HA -0.300 4.020 4.320 0.000 0.000 0.222 99 A C 1.796 179.390 177.584 0.016 0.000 1.199 99 A CA 2.556 54.601 52.037 0.013 0.000 0.657 99 A CB -1.360 17.647 19.000 0.011 0.000 0.823 99 A HN 0.700 nan 8.150 nan 0.000 0.463 100 D N -1.217 119.192 120.400 0.015 0.000 2.263 100 D HA -0.084 4.556 4.640 0.000 0.000 0.208 100 D C 1.748 178.060 176.300 0.020 0.000 0.971 100 D CA 1.028 55.038 54.000 0.017 0.000 0.867 100 D CB -0.082 40.726 40.800 0.013 0.000 0.929 100 D HN 0.458 nan 8.370 nan 0.000 0.492 101 R N -0.039 120.472 120.500 0.018 0.000 2.509 101 R HA 0.327 4.668 4.340 0.000 0.000 0.300 101 R C -0.222 176.092 176.300 0.024 0.000 0.985 101 R CA -0.114 55.997 56.100 0.019 0.000 1.092 101 R CB 0.855 31.163 30.300 0.013 0.000 1.237 101 R HN 0.215 nan 8.270 nan 0.000 0.546 102 I N 0.801 121.387 120.570 0.027 0.000 2.382 102 I HA 0.306 4.476 4.170 0.000 0.000 0.285 102 I C 0.477 176.621 176.117 0.044 0.000 1.007 102 I CA -0.607 60.712 61.300 0.032 0.000 1.142 102 I CB 1.897 39.913 38.000 0.026 0.000 1.289 102 I HN -0.021 nan 8.210 nan 0.000 0.453 103 G N 5.065 113.902 108.800 0.062 0.000 2.601 103 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 103 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 103 G C -1.011 173.952 174.900 0.105 0.000 1.246 103 G CA -0.494 44.661 45.100 0.091 0.000 1.012 103 G HN 0.287 nan 8.290 nan 0.000 0.494 104 V N -0.147 119.843 119.914 0.128 0.000 2.656 104 V HA 0.588 4.709 4.120 0.000 0.000 0.307 104 V C -1.229 174.987 176.094 0.203 0.000 1.051 104 V CA -0.690 61.682 62.300 0.120 0.000 0.893 104 V CB 2.232 34.080 31.823 0.041 0.000 0.999 104 V HN 0.766 nan 8.190 nan 0.000 0.426 105 W N 6.581 127.881 121.300 0.000 0.000 2.258 105 W HA 0.585 5.245 4.660 -0.000 0.000 0.287 105 W C -1.833 174.687 176.519 0.002 0.000 1.024 105 W CA -0.477 56.868 57.345 -0.000 0.000 1.377 105 W CB 1.338 30.794 29.460 -0.007 0.000 1.351 105 W HN 0.450 nan 8.180 nan 0.000 0.334 106 I N 3.222 123.797 120.570 0.009 0.000 2.389 106 I HA 0.474 4.644 4.170 0.000 0.000 0.288 106 I C 0.799 176.913 176.117 -0.004 0.000 0.999 106 I CA -0.484 60.840 61.300 0.041 0.000 1.129 106 I CB 1.641 39.660 38.000 0.031 0.000 1.288 106 I HN 0.211 nan 8.210 nan 0.000 0.444 107 G N 2.988 111.818 108.800 0.050 0.000 2.434 107 G HA2 0.566 4.527 3.960 0.000 0.000 0.330 107 G HA3 0.566 4.527 3.960 0.000 0.000 0.330 107 G C -1.071 173.860 174.900 0.052 0.000 1.155 107 G CA -0.392 44.727 45.100 0.031 0.000 0.917 107 G HN 0.465 nan 8.290 nan 0.000 0.493 108 S N -0.769 114.938 115.700 0.012 0.000 2.677 108 S HA 0.514 4.984 4.470 0.000 0.000 0.283 108 S C 1.147 175.692 174.600 -0.091 0.000 1.159 108 S CA 0.162 58.339 58.200 -0.038 0.000 1.001 108 S CB 1.265 64.389 63.200 -0.126 0.000 1.032 108 S HN 0.994 nan 8.310 nan 0.000 0.487 109 G N 3.704 112.473 108.800 -0.052 0.000 2.422 109 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 109 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 109 G C 0.889 175.755 174.900 -0.057 0.000 1.140 109 G CA 0.713 45.799 45.100 -0.024 0.000 0.775 109 G HN 0.669 nan 8.290 nan 0.000 0.545 110 I N -0.124 120.370 120.570 -0.126 0.000 4.244 110 I HA 0.254 4.424 4.170 0.000 0.000 0.318 110 I C 1.776 177.719 176.117 -0.289 0.000 1.282 110 I CA 0.919 62.139 61.300 -0.133 0.000 1.276 110 I CB -0.693 37.279 38.000 -0.047 0.000 1.183 110 I HN 0.319 nan 8.210 nan 0.000 0.431 111 G N 1.382 109.807 108.800 -0.625 0.000 2.569 111 G HA2 -0.239 3.722 3.960 0.000 0.000 0.259 111 G HA3 -0.239 3.722 3.960 0.000 0.000 0.259 111 G C 0.622 174.995 174.900 -0.878 0.000 1.263 111 G CA -0.186 44.204 45.100 -1.183 0.000 0.928 111 G HN 0.593 nan 8.290 nan 0.000 0.572 112 G N -1.101 107.491 108.800 -0.347 0.000 3.213 112 G HA2 0.469 4.430 3.960 0.000 0.000 0.263 112 G HA3 0.469 4.430 3.960 0.000 0.000 0.263 112 G C 1.307 176.290 174.900 0.137 0.000 0.829 112 G CA 0.613 45.785 45.100 0.120 0.000 1.983 112 G HN 0.486 nan 8.290 nan 0.000 0.616 113 M N 0.416 120.069 119.600 0.088 0.000 2.080 113 M HA -0.121 4.359 4.480 0.000 0.000 0.260 113 M C 2.185 178.598 176.300 0.189 0.000 1.068 113 M CA 1.427 56.807 55.300 0.134 0.000 1.109 113 M CB -0.696 31.947 32.600 0.072 0.000 1.342 113 M HN 0.671 nan 8.290 nan 0.000 0.405 114 E N -0.507 119.790 120.200 0.162 0.000 2.051 114 E HA -0.159 4.192 4.350 0.000 0.000 0.192 114 E C 1.726 178.459 176.600 0.221 0.000 0.991 114 E CA 1.846 58.347 56.400 0.169 0.000 0.799 114 E CB 0.137 29.912 29.700 0.125 0.000 0.748 114 E HN 0.431 nan 8.360 nan 0.000 0.449 115 T N 0.621 115.314 114.554 0.233 0.000 2.699 115 T HA -0.201 4.149 4.350 0.000 0.000 0.268 115 T C 1.441 176.389 174.700 0.414 0.000 1.036 115 T CA 1.436 63.701 62.100 0.275 0.000 1.147 115 T CB -0.498 68.505 68.868 0.225 0.000 0.862 115 T HN 0.267 nan 8.240 nan 0.000 0.446 116 F N 1.375 121.490 119.950 0.276 0.000 2.102 116 F HA -0.143 4.385 4.527 0.000 0.000 0.298 116 F C 2.597 178.527 175.800 0.215 0.000 1.105 116 F CA 1.135 59.325 58.000 0.317 0.000 1.239 116 F CB 0.026 39.144 39.000 0.198 0.000 0.991 116 F HN 0.214 nan 8.300 nan 0.000 0.474 117 E N 0.529 120.971 120.200 0.403 0.000 2.085 117 E HA -0.256 4.095 4.350 0.000 0.000 0.194 117 E C 2.100 178.839 176.600 0.233 0.000 0.994 117 E CA 1.750 58.307 56.400 0.262 0.000 0.801 117 E CB -0.180 29.647 29.700 0.212 0.000 0.743 117 E HN 0.506 nan 8.360 nan 0.000 0.453 118 I N 0.897 121.600 120.570 0.222 0.000 2.163 118 I HA -0.247 3.923 4.170 0.000 0.000 0.240 118 I C 2.535 178.724 176.117 0.120 0.000 1.081 118 I CA 1.042 62.435 61.300 0.157 0.000 1.353 118 I CB -0.277 37.813 38.000 0.151 0.000 1.054 118 I HN 0.077 nan 8.210 nan 0.000 0.407 119 A N -0.521 122.376 122.820 0.128 0.000 1.930 119 A HA -0.268 4.052 4.320 0.000 0.000 0.217 119 A C 2.306 179.877 177.584 -0.021 0.000 1.175 119 A CA 1.568 53.574 52.037 -0.052 0.000 0.627 119 A CB -1.085 17.684 19.000 -0.385 0.000 0.815 119 A HN 0.536 nan 8.150 nan 0.000 0.443 120 H N -0.426 118.666 119.070 0.037 0.000 2.389 120 H HA -0.033 4.524 4.556 0.000 0.000 0.299 120 H C 1.984 177.321 175.328 0.015 0.000 1.081 120 H CA 1.501 57.584 56.048 0.058 0.000 1.345 120 H CB 0.060 29.913 29.762 0.152 0.000 1.393 120 H HN 0.437 nan 8.280 nan 0.000 0.520 121 K N 0.357 120.743 120.400 -0.023 0.000 2.026 121 K HA -0.161 4.160 4.320 0.000 0.000 0.208 121 K C 2.400 178.948 176.600 -0.088 0.000 1.048 121 K CA 1.469 57.703 56.287 -0.088 0.000 0.929 121 K CB 0.005 32.498 32.500 -0.012 0.000 0.713 121 K HN 0.473 nan 8.250 nan 0.000 0.439 122 Q N 0.519 120.290 119.800 -0.048 0.000 2.084 122 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 122 Q C 2.231 178.189 176.000 -0.069 0.000 0.978 122 Q CA 1.151 56.926 55.803 -0.048 0.000 0.844 122 Q CB -0.161 28.558 28.738 -0.032 0.000 0.898 122 Q HN 0.205 nan 8.270 nan 0.000 0.426 123 L N 0.146 121.317 121.223 -0.086 0.000 2.042 123 L HA -0.213 4.127 4.340 0.000 0.000 0.210 123 L C 2.110 178.924 176.870 -0.093 0.000 1.076 123 L CA 1.703 56.495 54.840 -0.079 0.000 0.749 123 L CB -0.157 41.875 42.059 -0.045 0.000 0.893 123 L HN 0.221 nan 8.230 nan 0.000 0.432 124 M N -0.471 119.034 119.600 -0.158 0.000 2.073 124 M HA -0.121 4.360 4.480 0.000 0.000 0.259 124 M C 1.555 177.796 176.300 -0.098 0.000 1.079 124 M CA 2.089 57.293 55.300 -0.160 0.000 1.131 124 M CB -0.435 32.006 32.600 -0.265 0.000 1.316 124 M HN 0.447 nan 8.290 nan 0.000 0.415 125 D N -1.017 119.330 120.400 -0.089 0.000 2.339 125 D HA -0.009 4.631 4.640 0.000 0.000 0.217 125 D C 1.323 177.597 176.300 -0.042 0.000 1.050 125 D CA 0.598 54.563 54.000 -0.058 0.000 0.856 125 D CB 0.171 40.940 40.800 -0.052 0.000 0.922 125 D HN 0.238 nan 8.370 nan 0.000 0.518 126 K N -0.802 119.572 120.400 -0.044 0.000 2.431 126 K HA 0.468 4.788 4.320 0.000 0.000 0.213 126 K C 0.532 177.113 176.600 -0.031 0.000 1.258 126 K CA 0.390 56.658 56.287 -0.032 0.000 0.845 126 K CB 1.399 33.883 32.500 -0.026 0.000 1.498 126 K HN 0.136 nan 8.250 nan 0.000 0.451 127 G N 0.700 109.477 108.800 -0.037 0.000 2.333 127 G HA2 -0.031 3.929 3.960 0.000 0.000 0.330 127 G HA3 -0.031 3.929 3.960 0.000 0.000 0.330 127 G C -2.728 172.150 174.900 -0.037 0.000 1.465 127 G CA -0.846 44.234 45.100 -0.033 0.000 0.996 127 G HN -0.178 nan 8.290 nan 0.000 0.655 128 P HA -0.124 nan 4.420 nan 0.000 0.219 128 P C 1.443 178.720 177.300 -0.038 0.000 1.146 128 P CA 0.937 64.015 63.100 -0.037 0.000 0.808 128 P CB 0.168 31.854 31.700 -0.023 0.000 0.779 129 R N -0.884 119.599 120.500 -0.029 0.000 2.276 129 R HA 0.036 4.376 4.340 0.000 0.000 0.203 129 R C 2.055 178.340 176.300 -0.026 0.000 1.017 129 R CA 0.367 56.452 56.100 -0.026 0.000 1.010 129 R CB -0.214 30.074 30.300 -0.019 0.000 0.900 129 R HN -0.047 nan 8.270 nan 0.000 0.469 130 R N 0.225 120.708 120.500 -0.028 0.000 2.317 130 R HA 0.115 4.455 4.340 0.000 0.000 0.208 130 R C -0.507 175.776 176.300 -0.028 0.000 0.914 130 R CA 0.115 56.202 56.100 -0.022 0.000 1.060 130 R CB 0.415 30.704 30.300 -0.018 0.000 1.015 130 R HN -0.123 nan 8.270 nan 0.000 0.498 131 V N 1.107 120.991 119.914 -0.051 0.000 2.508 131 V HA 0.083 4.204 4.120 0.000 0.000 0.281 131 V C 0.496 176.573 176.094 -0.028 0.000 1.041 131 V CA -0.242 62.010 62.300 -0.080 0.000 1.016 131 V CB 1.236 32.966 31.823 -0.155 0.000 0.984 131 V HN 0.241 nan 8.190 nan 0.000 0.478 132 S N 7.416 123.130 115.700 0.023 0.000 2.549 132 S HA 0.133 4.603 4.470 0.000 0.000 0.286 132 S C -0.730 173.890 174.600 0.034 0.000 1.314 132 S CA -0.855 57.389 58.200 0.074 0.000 1.062 132 S CB 0.749 64.062 63.200 0.189 0.000 0.865 132 S HN 0.733 nan 8.310 nan 0.000 0.498 133 P HA -0.004 nan 4.420 nan 0.000 0.234 133 P C 0.290 177.371 177.300 -0.367 0.000 1.167 133 P CA 0.897 63.817 63.100 -0.299 0.000 0.763 133 P CB -0.093 31.303 31.700 -0.507 0.000 0.835 134 F N -2.420 117.574 119.950 0.074 0.000 2.664 134 F HA 0.199 4.726 4.527 0.000 0.000 0.303 134 F C 1.933 177.773 175.800 0.067 0.000 1.092 134 F CA -0.639 57.390 58.000 0.047 0.000 1.305 134 F CB -0.849 38.170 39.000 0.031 0.000 1.054 134 F HN -0.201 nan 8.300 nan 0.000 0.565 135 F N 0.833 120.832 119.950 0.081 0.000 2.046 135 F HA -0.229 4.298 4.527 0.000 0.000 0.297 135 F C 2.068 177.861 175.800 -0.012 0.000 1.123 135 F CA 1.763 59.779 58.000 0.026 0.000 1.199 135 F CB -0.797 38.191 39.000 -0.019 0.000 0.972 135 F HN -0.173 nan 8.300 nan 0.000 0.474 136 V N 2.350 122.011 119.914 -0.422 0.000 2.233 136 V HA -0.243 3.878 4.120 0.000 0.000 0.247 136 V C -0.336 175.580 176.094 -0.297 0.000 1.050 136 V CA 2.655 64.647 62.300 -0.513 0.000 1.010 136 V CB -2.263 29.423 31.823 -0.227 0.000 0.637 136 V HN 0.320 nan 8.190 nan 0.000 0.444 137 P HA -0.114 nan 4.420 nan 0.000 0.230 137 P C 1.559 178.828 177.300 -0.052 0.000 1.158 137 P CA 1.439 64.504 63.100 -0.058 0.000 0.769 137 P CB -0.009 31.702 31.700 0.019 0.000 0.807 138 M N -1.474 118.088 119.600 -0.063 0.000 2.435 138 M HA 0.016 4.497 4.480 0.000 0.000 0.265 138 M C 2.053 178.360 176.300 0.012 0.000 1.104 138 M CA 0.788 56.072 55.300 -0.027 0.000 1.140 138 M CB -0.211 32.407 32.600 0.030 0.000 1.372 138 M HN -0.082 nan 8.290 nan 0.000 0.456 139 L N 1.517 122.642 121.223 -0.163 0.000 2.084 139 L HA 0.145 4.485 4.340 0.000 0.000 0.202 139 L C 1.116 177.940 176.870 -0.077 0.000 1.074 139 L CA 0.943 55.664 54.840 -0.198 0.000 0.757 139 L CB -0.313 41.333 42.059 -0.688 0.000 0.918 139 L HN 0.170 nan 8.230 nan 0.000 0.444 140 I N -1.669 118.834 120.570 -0.111 0.000 2.754 140 I HA 0.109 4.280 4.170 0.000 0.000 0.285 140 I C -1.543 174.604 176.117 0.051 0.000 1.166 140 I CA -1.394 59.865 61.300 -0.069 0.000 1.417 140 I CB -0.195 37.745 38.000 -0.099 0.000 1.382 140 I HN -0.059 nan 8.210 nan 0.000 0.588 141 P HA -0.154 nan 4.420 nan 0.000 0.220 141 P C 0.734 178.086 177.300 0.086 0.000 1.148 141 P CA 1.227 64.298 63.100 -0.048 0.000 0.803 141 P CB -0.116 31.511 31.700 -0.122 0.000 0.782 142 D N -1.796 118.610 120.400 0.011 0.000 2.363 142 D HA -0.058 4.582 4.640 0.000 0.000 0.226 142 D C 1.397 177.687 176.300 -0.016 0.000 1.020 142 D CA 0.572 54.547 54.000 -0.042 0.000 0.892 142 D CB -0.497 40.243 40.800 -0.101 0.000 0.900 142 D HN 0.091 nan 8.370 nan 0.000 0.531 143 M N 0.920 120.550 119.600 0.050 0.000 2.319 143 M HA 0.066 4.546 4.480 0.000 0.000 0.265 143 M C 2.294 178.544 176.300 -0.083 0.000 1.068 143 M CA 0.613 55.905 55.300 -0.013 0.000 1.118 143 M CB -0.812 31.785 32.600 -0.005 0.000 1.395 143 M HN 0.164 nan 8.290 nan 0.000 0.435 144 A N -0.085 122.709 122.820 -0.044 0.000 1.902 144 A HA -0.133 4.188 4.320 0.000 0.000 0.217 144 A C 2.360 179.902 177.584 -0.071 0.000 1.181 144 A CA 2.215 54.180 52.037 -0.120 0.000 0.623 144 A CB -1.055 17.950 19.000 0.008 0.000 0.818 144 A HN 0.418 nan 8.150 nan 0.000 0.443 145 T N -0.373 114.149 114.554 -0.054 0.000 2.746 145 T HA -0.022 4.329 4.350 0.000 0.000 0.267 145 T C 1.951 176.607 174.700 -0.073 0.000 1.039 145 T CA 1.487 63.540 62.100 -0.078 0.000 1.142 145 T CB -0.582 68.195 68.868 -0.150 0.000 0.866 145 T HN 0.591 nan 8.240 nan 0.000 0.444 146 G N 1.038 109.793 108.800 -0.075 0.000 2.433 146 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 146 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 146 G C 1.585 176.450 174.900 -0.057 0.000 1.186 146 G CA 0.494 45.556 45.100 -0.063 0.000 0.779 146 G HN 0.386 nan 8.290 nan 0.000 0.543 147 Q N 0.030 119.785 119.800 -0.074 0.000 2.119 147 Q HA -0.011 4.330 4.340 0.000 0.000 0.201 147 Q C 2.948 178.913 176.000 -0.060 0.000 0.972 147 Q CA 0.867 56.624 55.803 -0.076 0.000 0.847 147 Q CB -0.427 28.243 28.738 -0.114 0.000 0.903 147 Q HN 0.418 nan 8.270 nan 0.000 0.433 148 V N 1.614 121.494 119.914 -0.057 0.000 2.358 148 V HA -0.243 3.878 4.120 0.000 0.000 0.246 148 V C 2.620 178.701 176.094 -0.021 0.000 1.047 148 V CA 2.020 64.298 62.300 -0.036 0.000 1.035 148 V CB -0.761 31.044 31.823 -0.029 0.000 0.658 148 V HN 0.454 nan 8.190 nan 0.000 0.452 149 S N 0.062 115.749 115.700 -0.022 0.000 2.368 149 S HA -0.143 4.328 4.470 0.000 0.000 0.224 149 S C 1.968 176.561 174.600 -0.011 0.000 1.029 149 S CA 1.543 59.736 58.200 -0.011 0.000 0.988 149 S CB -0.643 62.551 63.200 -0.011 0.000 0.838 149 S HN 0.510 nan 8.310 nan 0.000 0.462 150 I N 2.531 123.090 120.570 -0.018 0.000 2.127 150 I HA -0.208 3.962 4.170 0.000 0.000 0.241 150 I C 2.635 178.744 176.117 -0.012 0.000 1.075 150 I CA 2.064 63.355 61.300 -0.015 0.000 1.334 150 I CB -0.607 37.381 38.000 -0.020 0.000 1.040 150 I HN 0.361 nan 8.210 nan 0.000 0.405 151 D N 0.720 121.110 120.400 -0.016 0.000 2.182 151 D HA -0.168 4.472 4.640 0.000 0.000 0.201 151 D C 2.012 178.310 176.300 -0.003 0.000 0.986 151 D CA 1.243 55.236 54.000 -0.012 0.000 0.847 151 D CB 0.079 40.870 40.800 -0.015 0.000 0.942 151 D HN 0.282 nan 8.370 nan 0.000 0.467 152 L N -1.690 119.532 121.223 -0.002 0.000 2.556 152 L HA 0.337 4.677 4.340 0.000 0.000 0.226 152 L C 1.700 178.573 176.870 0.005 0.000 1.089 152 L CA 0.351 55.194 54.840 0.004 0.000 0.864 152 L CB 0.329 42.392 42.059 0.007 0.000 1.067 152 L HN 0.268 nan 8.230 nan 0.000 0.477 153 G N 0.804 109.606 108.800 0.003 0.000 2.148 153 G HA2 -0.291 3.670 3.960 0.000 0.000 0.254 153 G HA3 -0.291 3.670 3.960 0.000 0.000 0.254 153 G C 0.407 175.312 174.900 0.008 0.000 0.981 153 G CA 0.108 45.211 45.100 0.005 0.000 0.670 153 G HN 0.474 nan 8.290 nan 0.000 0.528 154 A N -0.269 122.557 122.820 0.010 0.000 2.454 154 A HA 0.661 4.981 4.320 0.000 0.000 0.260 154 A C 1.036 178.631 177.584 0.018 0.000 1.106 154 A CA 0.949 52.996 52.037 0.017 0.000 0.780 154 A CB 0.296 19.310 19.000 0.022 0.000 1.044 154 A HN 0.444 nan 8.150 nan 0.000 0.498 155 K N 2.510 122.923 120.400 0.022 0.000 2.438 155 K HA 0.162 4.482 4.320 0.000 0.000 0.206 155 K C 1.142 177.760 176.600 0.031 0.000 1.081 155 K CA 0.332 56.632 56.287 0.021 0.000 1.053 155 K CB 0.998 33.508 32.500 0.016 0.000 0.908 155 K HN 0.810 nan 8.250 nan 0.000 0.556 156 G N 2.450 111.275 108.800 0.041 0.000 2.486 156 G HA2 0.106 4.066 3.960 0.000 0.000 0.272 156 G HA3 0.106 4.066 3.960 0.000 0.000 0.272 156 G C -2.408 172.539 174.900 0.079 0.000 1.426 156 G CA -0.860 44.272 45.100 0.053 0.000 1.058 156 G HN -0.116 nan 8.290 nan 0.000 0.531 157 P HA -0.016 nan 4.420 nan 0.000 0.261 157 P C -0.494 176.952 177.300 0.243 0.000 1.165 157 P CA 0.630 63.839 63.100 0.181 0.000 0.759 157 P CB 0.300 32.111 31.700 0.185 0.000 0.772 158 N N 2.261 121.071 118.700 0.183 0.000 2.448 158 N HA 0.572 5.312 4.740 0.000 0.000 0.279 158 N C -0.592 174.765 175.510 -0.255 0.000 1.025 158 N CA -0.315 52.747 53.050 0.019 0.000 0.898 158 N CB 1.366 39.841 38.487 -0.019 0.000 1.303 158 N HN 0.515 nan 8.380 nan 0.000 0.495 159 G N 1.019 109.393 108.800 -0.710 0.000 2.554 159 G HA2 0.736 4.696 3.960 0.000 0.000 0.306 159 G HA3 0.736 4.696 3.960 0.000 0.000 0.306 159 G C -2.106 171.837 174.900 -1.594 0.000 1.320 159 G CA -0.399 43.776 45.100 -1.541 0.000 0.800 159 G HN 0.629 nan 8.290 nan 0.000 0.481 160 A N -0.657 121.319 122.820 -1.406 0.000 2.532 160 A HA 0.731 5.051 4.320 0.000 0.000 0.296 160 A C -0.713 176.718 177.584 -0.255 0.000 1.058 160 A CA -0.322 51.291 52.037 -0.705 0.000 0.729 160 A CB 1.440 20.237 19.000 -0.338 0.000 1.285 160 A HN 1.027 nan 8.150 nan 0.000 0.396 161 T N 2.190 116.802 114.554 0.096 0.000 2.753 161 T HA 0.461 4.811 4.350 0.000 0.000 0.297 161 T C -0.368 174.376 174.700 0.073 0.000 0.981 161 T CA -0.190 62.034 62.100 0.207 0.000 0.956 161 T CB 0.762 69.848 68.868 0.362 0.000 0.936 161 T HN 0.529 nan 8.240 nan 0.000 0.463 162 V N 5.219 125.140 119.914 0.012 0.000 2.304 162 V HA 0.392 4.513 4.120 0.000 0.000 0.269 162 V C 0.846 176.893 176.094 -0.078 0.000 1.036 162 V CA -0.499 61.786 62.300 -0.024 0.000 0.840 162 V CB 0.573 32.375 31.823 -0.036 0.000 1.036 162 V HN 1.082 nan 8.190 nan 0.000 0.466 163 T N 1.679 116.178 114.554 -0.091 0.000 3.697 163 T HA 0.672 5.023 4.350 0.000 0.000 0.260 163 T C 0.490 175.178 174.700 -0.020 0.000 0.998 163 T CA 0.418 62.355 62.100 -0.272 0.000 1.128 163 T CB 0.678 69.332 68.868 -0.356 0.000 1.082 163 T HN 1.391 nan 8.240 nan 0.000 0.541 164 A N 0.751 123.623 122.820 0.087 0.000 5.382 164 A HA -0.304 4.016 4.320 0.000 0.000 0.307 164 A C 1.963 179.661 177.584 0.190 0.000 1.937 164 A CA 1.218 53.379 52.037 0.207 0.000 0.715 164 A CB -2.028 17.203 19.000 0.385 0.000 1.293 164 A HN 1.098 nan 8.150 nan 0.000 0.374 165 C N 0.148 119.610 119.300 0.271 0.000 2.419 165 C HA 0.298 4.758 4.460 0.000 0.000 0.283 165 C C 2.921 178.046 174.990 0.224 0.000 1.373 165 C CA 1.422 60.609 59.018 0.282 0.000 1.781 165 C CB -1.813 26.191 27.740 0.440 0.000 1.886 165 C HN 1.474 nan 8.230 nan 0.000 0.520 166 A N 0.231 123.140 122.820 0.148 0.000 2.251 166 A HA 0.079 4.400 4.320 0.000 0.000 0.209 166 A C 1.956 179.598 177.584 0.097 0.000 1.187 166 A CA 1.049 53.146 52.037 0.101 0.000 0.823 166 A CB -0.651 18.401 19.000 0.086 0.000 0.846 166 A HN 0.510 nan 8.150 nan 0.000 0.486 167 T N 0.221 114.828 114.554 0.090 0.000 2.635 167 T HA -0.159 4.192 4.350 0.000 0.000 0.267 167 T C 2.058 176.811 174.700 0.090 0.000 1.040 167 T CA 1.931 64.075 62.100 0.074 0.000 1.156 167 T CB -0.539 68.362 68.868 0.056 0.000 0.863 167 T HN 0.582 nan 8.240 nan 0.000 0.430 168 G N 0.820 109.673 108.800 0.089 0.000 2.440 168 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 168 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 168 G C 1.717 176.664 174.900 0.078 0.000 1.154 168 G CA 1.577 46.725 45.100 0.081 0.000 0.767 168 G HN 0.489 nan 8.290 nan 0.000 0.552 169 T N 0.994 115.602 114.554 0.090 0.000 2.812 169 T HA -0.068 4.282 4.350 0.000 0.000 0.264 169 T C 2.333 177.060 174.700 0.045 0.000 1.042 169 T CA 0.950 63.102 62.100 0.085 0.000 1.140 169 T CB -0.202 68.740 68.868 0.123 0.000 0.870 169 T HN 0.179 nan 8.240 nan 0.000 0.445 170 N N 1.242 120.000 118.700 0.098 0.000 2.084 170 N HA -0.037 4.703 4.740 0.000 0.000 0.190 170 N C 2.223 177.729 175.510 -0.007 0.000 1.030 170 N CA 1.065 54.179 53.050 0.107 0.000 0.849 170 N CB -0.415 38.170 38.487 0.163 0.000 1.012 170 N HN 0.233 nan 8.380 nan 0.000 0.423 171 S N 1.391 117.153 115.700 0.103 0.000 2.365 171 S HA -0.078 4.393 4.470 0.000 0.000 0.225 171 S C 2.133 176.749 174.600 0.026 0.000 1.039 171 S CA 0.858 59.197 58.200 0.231 0.000 1.033 171 S CB -0.246 63.133 63.200 0.299 0.000 0.887 171 S HN 0.281 nan 8.310 nan 0.000 0.447 172 I N 1.222 121.770 120.570 -0.035 0.000 2.226 172 I HA -0.132 4.039 4.170 0.000 0.000 0.245 172 I C 2.664 178.625 176.117 -0.260 0.000 1.100 172 I CA 1.101 62.347 61.300 -0.091 0.000 1.374 172 I CB -0.794 37.186 38.000 -0.033 0.000 1.057 172 I HN 0.370 nan 8.210 nan 0.000 0.413 173 G N 0.166 108.626 108.800 -0.566 0.000 2.418 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 173 G C 1.520 175.962 174.900 -0.764 0.000 1.158 173 G CA 0.688 45.037 45.100 -1.251 0.000 0.771 173 G HN 0.262 nan 8.290 nan 0.000 0.545 174 E N 0.665 120.514 120.200 -0.584 0.000 2.051 174 E HA 0.049 4.399 4.350 0.000 0.000 0.192 174 E C 2.854 179.084 176.600 -0.616 0.000 0.991 174 E CA 1.193 57.243 56.400 -0.585 0.000 0.799 174 E CB -0.556 28.623 29.700 -0.868 0.000 0.748 174 E HN 0.312 nan 8.360 nan 0.000 0.449 175 A N 0.239 122.738 122.820 -0.534 0.000 1.908 175 A HA -0.197 4.123 4.320 0.000 0.000 0.218 175 A C 2.135 179.640 177.584 -0.132 0.000 1.181 175 A CA 1.518 53.381 52.037 -0.289 0.000 0.627 175 A CB -0.890 18.056 19.000 -0.091 0.000 0.818 175 A HN 0.399 nan 8.150 nan 0.000 0.445 176 F N 0.905 120.701 119.950 -0.256 0.000 2.095 176 F HA -0.161 4.366 4.527 0.001 0.000 0.298 176 F C 1.953 177.664 175.800 -0.148 0.000 1.104 176 F CA 2.099 59.989 58.000 -0.183 0.000 1.232 176 F CB -0.198 38.674 39.000 -0.214 0.000 0.987 176 F HN 0.036 nan 8.300 nan 0.000 0.475 177 K N 0.625 120.732 120.400 -0.488 0.000 2.211 177 K HA -0.039 4.281 4.320 0.000 0.000 0.203 177 K C 2.314 178.711 176.600 -0.339 0.000 1.050 177 K CA 1.275 57.252 56.287 -0.516 0.000 0.945 177 K CB -0.649 31.663 32.500 -0.313 0.000 0.732 177 K HN 0.408 nan 8.250 nan 0.000 0.451 178 I N 0.463 120.861 120.570 -0.287 0.000 2.252 178 I HA -0.245 3.926 4.170 0.000 0.000 0.245 178 I C 2.162 178.195 176.117 -0.140 0.000 1.102 178 I CA 0.839 62.014 61.300 -0.207 0.000 1.385 178 I CB -0.170 37.700 38.000 -0.216 0.000 1.064 178 I HN -0.176 nan 8.210 nan 0.000 0.414 179 V N 0.150 119.992 119.914 -0.120 0.000 2.358 179 V HA -0.299 3.821 4.120 0.000 0.000 0.246 179 V C 2.409 178.452 176.094 -0.084 0.000 1.047 179 V CA 1.818 64.081 62.300 -0.061 0.000 1.035 179 V CB -0.718 31.107 31.823 0.003 0.000 0.658 179 V HN 0.479 nan 8.190 nan 0.000 0.452 180 Q N 0.661 120.357 119.800 -0.173 0.000 2.096 180 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 180 Q C 2.358 178.274 176.000 -0.140 0.000 0.982 180 Q CA 2.116 57.804 55.803 -0.192 0.000 0.850 180 Q CB -0.098 28.378 28.738 -0.437 0.000 0.901 180 Q HN 0.774 nan 8.270 nan 0.000 0.422 181 R N -1.298 119.112 120.500 -0.151 0.000 2.299 181 R HA 0.100 4.441 4.340 0.000 0.000 0.197 181 R C 0.877 177.136 176.300 -0.068 0.000 0.971 181 R CA 0.836 56.873 56.100 -0.104 0.000 1.030 181 R CB -0.017 30.218 30.300 -0.109 0.000 0.932 181 R HN 0.240 nan 8.270 nan 0.000 0.477 182 G N 1.230 109.993 108.800 -0.062 0.000 2.171 182 G HA2 -0.195 3.765 3.960 0.000 0.000 0.238 182 G HA3 -0.195 3.765 3.960 0.000 0.000 0.238 182 G C -0.193 174.689 174.900 -0.030 0.000 1.039 182 G CA 0.225 45.303 45.100 -0.036 0.000 0.759 182 G HN 0.420 nan 8.290 nan 0.000 0.501 183 D N 0.063 120.440 120.400 -0.039 0.000 2.339 183 D HA 0.500 5.140 4.640 0.000 0.000 0.217 183 D C 1.263 177.557 176.300 -0.010 0.000 1.050 183 D CA 1.383 55.368 54.000 -0.025 0.000 0.856 183 D CB 0.605 41.385 40.800 -0.034 0.000 0.922 183 D HN 1.110 nan 8.370 nan 0.000 0.518 184 A N -0.213 122.600 122.820 -0.011 0.000 2.612 184 A HA 0.382 4.703 4.320 0.000 0.000 0.293 184 A C -0.272 177.314 177.584 0.003 0.000 1.075 184 A CA -0.602 51.437 52.037 0.004 0.000 0.680 184 A CB 1.086 20.094 19.000 0.013 0.000 1.279 184 A HN -0.227 nan 8.150 nan 0.000 0.411 185 D N 0.090 120.496 120.400 0.010 0.000 2.277 185 D HA 0.377 5.017 4.640 0.000 0.000 0.209 185 D C 0.739 177.048 176.300 0.015 0.000 0.970 185 D CA 1.801 55.807 54.000 0.010 0.000 0.874 185 D CB 0.621 41.427 40.800 0.010 0.000 0.982 185 D HN 0.864 nan 8.370 nan 0.000 0.504 186 A N 0.185 123.017 122.820 0.020 0.000 2.572 186 A HA 0.690 5.010 4.320 0.000 0.000 0.295 186 A C -1.223 176.382 177.584 0.036 0.000 1.072 186 A CA -0.572 51.480 52.037 0.026 0.000 0.691 186 A CB 2.107 21.121 19.000 0.022 0.000 1.291 186 A HN -0.086 nan 8.150 nan 0.000 0.404 187 M N 1.661 121.287 119.600 0.043 0.000 2.386 187 M HA 0.443 4.923 4.480 0.000 0.000 0.293 187 M C -1.333 175.004 176.300 0.062 0.000 1.120 187 M CA -0.191 55.147 55.300 0.062 0.000 0.909 187 M CB 1.433 34.070 32.600 0.061 0.000 1.661 187 M HN 0.590 nan 8.290 nan 0.000 0.452 188 I N 1.704 122.317 120.570 0.072 0.000 2.307 188 I HA 0.469 4.639 4.170 0.000 0.000 0.289 188 I C 0.346 176.514 176.117 0.085 0.000 1.021 188 I CA -0.145 61.190 61.300 0.059 0.000 1.224 188 I CB 1.500 39.526 38.000 0.043 0.000 1.376 188 I HN 0.625 nan 8.210 nan 0.000 0.470 189 T N 3.652 118.251 114.554 0.075 0.000 2.883 189 T HA 0.896 5.247 4.350 0.000 0.000 0.301 189 T C -0.370 174.372 174.700 0.070 0.000 1.158 189 T CA 0.064 62.229 62.100 0.109 0.000 1.007 189 T CB 1.900 70.842 68.868 0.123 0.000 1.186 189 T HN 0.955 nan 8.240 nan 0.000 0.499 190 G N 0.563 109.417 108.800 0.090 0.000 2.373 190 G HA2 0.467 4.427 3.960 0.000 0.000 0.250 190 G HA3 0.467 4.427 3.960 0.000 0.000 0.250 190 G C -0.431 174.511 174.900 0.069 0.000 1.304 190 G CA -0.028 45.106 45.100 0.058 0.000 0.948 190 G HN 1.221 nan 8.290 nan 0.000 0.474 191 G N -1.376 107.453 108.800 0.048 0.000 2.563 191 G HA2 0.797 4.757 3.960 0.000 0.000 0.302 191 G HA3 0.797 4.757 3.960 0.000 0.000 0.302 191 G C -1.017 173.921 174.900 0.064 0.000 1.301 191 G CA 0.554 45.690 45.100 0.060 0.000 0.965 191 G HN 1.312 nan 8.290 nan 0.000 0.480 192 T N -0.756 113.858 114.554 0.099 0.000 2.894 192 T HA 0.657 5.008 4.350 0.000 0.000 0.309 192 T C -1.824 172.975 174.700 0.165 0.000 1.208 192 T CA -0.435 61.754 62.100 0.147 0.000 1.016 192 T CB 2.216 71.196 68.868 0.187 0.000 1.192 192 T HN 0.637 nan 8.240 nan 0.000 0.491 193 E N 0.990 121.309 120.200 0.199 0.000 2.451 193 E HA 0.625 4.975 4.350 0.000 0.000 0.295 193 E C -1.494 175.229 176.600 0.204 0.000 0.966 193 E CA -0.403 56.082 56.400 0.142 0.000 0.808 193 E CB 1.714 31.444 29.700 0.049 0.000 1.242 193 E HN 0.777 nan 8.360 nan 0.000 0.412 194 A N 5.189 128.094 122.820 0.142 0.000 3.064 194 A HA 0.455 4.775 4.320 0.000 0.000 0.339 194 A C -2.059 175.572 177.584 0.078 0.000 1.078 194 A CA -1.052 51.063 52.037 0.131 0.000 0.869 194 A CB 0.432 19.439 19.000 0.013 0.000 1.067 194 A HN 0.454 nan 8.150 nan 0.000 0.480 195 P HA 0.111 nan 4.420 nan 0.000 0.251 195 P C 0.213 177.536 177.300 0.040 0.000 1.223 195 P CA 0.285 63.416 63.100 0.052 0.000 0.796 195 P CB 0.033 31.754 31.700 0.035 0.000 1.068 196 I N 1.982 122.571 120.570 0.031 0.000 2.472 196 I HA 0.074 4.244 4.170 0.000 0.000 0.305 196 I C 0.625 176.712 176.117 -0.050 0.000 1.196 196 I CA 0.356 61.647 61.300 -0.014 0.000 1.613 196 I CB -0.786 37.214 38.000 -0.001 0.000 1.501 196 I HN 0.018 nan 8.210 nan 0.000 0.754 197 T N -1.114 113.395 114.554 -0.074 0.000 2.864 197 T HA 0.346 4.696 4.350 0.000 0.000 0.299 197 T C 1.088 175.697 174.700 -0.150 0.000 1.166 197 T CA -0.758 61.282 62.100 -0.100 0.000 1.007 197 T CB 1.593 70.468 68.868 0.013 0.000 1.219 197 T HN 0.257 nan 8.240 nan 0.000 0.506 198 H N 0.581 119.636 119.070 -0.025 0.000 2.265 198 H HA -0.097 4.459 4.556 0.000 0.000 0.295 198 H C 1.853 177.181 175.328 0.000 0.000 1.084 198 H CA 2.283 58.323 56.048 -0.014 0.000 1.261 198 H CB -0.197 29.640 29.762 0.124 0.000 1.360 198 H HN 0.469 nan 8.280 nan 0.000 0.487 199 M N 0.579 120.271 119.600 0.153 0.000 2.296 199 M HA -0.007 4.473 4.480 0.000 0.000 0.265 199 M C 2.262 178.579 176.300 0.027 0.000 1.064 199 M CA 1.260 56.602 55.300 0.070 0.000 1.109 199 M CB -0.337 32.273 32.600 0.016 0.000 1.396 199 M HN 0.248 nan 8.290 nan 0.000 0.430 200 A N -0.759 122.086 122.820 0.042 0.000 1.935 200 A HA 0.054 4.374 4.320 0.000 0.000 0.214 200 A C 2.115 179.796 177.584 0.161 0.000 1.178 200 A CA 0.986 53.092 52.037 0.115 0.000 0.640 200 A CB -0.649 18.444 19.000 0.155 0.000 0.825 200 A HN 0.499 nan 8.150 nan 0.000 0.447 201 I N -0.239 120.331 120.570 -0.001 0.000 2.286 201 I HA -0.197 3.974 4.170 0.000 0.000 0.245 201 I C 2.927 179.041 176.117 -0.004 0.000 1.104 201 I CA 0.996 62.246 61.300 -0.084 0.000 1.397 201 I CB -0.300 37.468 38.000 -0.387 0.000 1.072 201 I HN 0.327 nan 8.210 nan 0.000 0.417 202 A N 0.961 123.810 122.820 0.048 0.000 1.933 202 A HA -0.094 4.227 4.320 0.000 0.000 0.218 202 A C 2.406 180.023 177.584 0.056 0.000 1.175 202 A CA 1.825 53.959 52.037 0.162 0.000 0.628 202 A CB -1.315 17.837 19.000 0.253 0.000 0.814 202 A HN 0.459 nan 8.150 nan 0.000 0.444 203 G N -1.520 107.275 108.800 -0.008 0.000 2.402 203 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 203 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 203 G C 1.314 176.096 174.900 -0.197 0.000 1.162 203 G CA 1.012 46.027 45.100 -0.142 0.000 0.777 203 G HN 0.417 nan 8.290 nan 0.000 0.539 204 F N 1.873 121.786 119.950 -0.063 0.000 2.335 204 F HA 0.027 4.554 4.527 0.000 0.000 0.296 204 F C 3.074 178.819 175.800 -0.093 0.000 1.091 204 F CA 1.273 59.222 58.000 -0.085 0.000 1.399 204 F CB 0.057 39.011 39.000 -0.077 0.000 1.067 204 F HN 0.235 nan 8.300 nan 0.000 0.520 205 S N -0.157 115.600 115.700 0.095 0.000 2.414 205 S HA -0.041 4.430 4.470 0.000 0.000 0.227 205 S C 2.268 176.890 174.600 0.036 0.000 1.022 205 S CA 0.605 58.831 58.200 0.042 0.000 0.958 205 S CB -0.846 62.379 63.200 0.040 0.000 0.797 205 S HN 0.200 nan 8.310 nan 0.000 0.493 206 A N 2.451 125.286 122.820 0.025 0.000 1.940 206 A HA -0.044 4.277 4.320 0.000 0.000 0.219 206 A C 2.332 179.918 177.584 0.004 0.000 1.176 206 A CA 1.875 53.916 52.037 0.008 0.000 0.631 206 A CB -1.106 17.886 19.000 -0.013 0.000 0.814 206 A HN 0.838 nan 8.150 nan 0.000 0.446 207 S N -1.883 113.814 115.700 -0.005 0.000 2.671 207 S HA 0.271 4.741 4.470 0.000 0.000 0.220 207 S C 0.681 175.326 174.600 0.074 0.000 0.951 207 S CA 0.359 58.569 58.200 0.017 0.000 0.932 207 S CB -0.184 62.994 63.200 -0.036 0.000 0.777 207 S HN 0.477 nan 8.310 nan 0.000 0.508 208 R N -0.422 120.116 120.500 0.062 0.000 3.641 208 R HA -0.213 4.128 4.340 0.000 0.000 0.286 208 R C 0.952 177.305 176.300 0.088 0.000 1.153 208 R CA 0.724 56.862 56.100 0.063 0.000 0.775 208 R CB -2.207 28.130 30.300 0.060 0.000 1.215 208 R HN 0.628 nan 8.270 nan 0.000 0.474 209 A N -0.420 122.467 122.820 0.111 0.000 2.169 209 A HA 0.288 4.608 4.320 0.000 0.000 0.210 209 A C 0.674 178.119 177.584 -0.231 0.000 1.168 209 A CA 0.234 52.357 52.037 0.144 0.000 0.813 209 A CB 0.457 19.749 19.000 0.487 0.000 0.861 209 A HN 0.169 nan 8.150 nan 0.000 0.481 210 L N 0.419 121.478 121.223 -0.274 0.000 2.334 210 L HA 0.367 4.707 4.340 0.000 0.000 0.275 210 L C 0.091 176.853 176.870 -0.180 0.000 1.036 210 L CA -0.629 53.967 54.840 -0.407 0.000 0.807 210 L CB 1.771 43.633 42.059 -0.329 0.000 1.231 210 L HN -0.009 nan 8.230 nan 0.000 0.438 211 S N -0.125 115.484 115.700 -0.151 0.000 2.564 211 S HA 0.103 4.573 4.470 0.000 0.000 0.278 211 S C 0.928 175.511 174.600 -0.029 0.000 1.333 211 S CA -0.376 57.791 58.200 -0.054 0.000 1.048 211 S CB 1.070 64.258 63.200 -0.020 0.000 0.900 211 S HN 0.805 nan 8.310 nan 0.000 0.505 212 T N -0.609 113.948 114.554 0.005 0.000 3.105 212 T HA 0.126 4.476 4.350 0.000 0.000 0.253 212 T C 0.434 175.174 174.700 0.066 0.000 1.047 212 T CA -0.517 61.607 62.100 0.039 0.000 0.944 212 T CB -0.241 68.654 68.868 0.045 0.000 1.016 212 T HN 0.397 nan 8.240 nan 0.000 0.544 213 N N 2.273 120.999 118.700 0.044 0.000 2.458 213 N HA 0.052 4.792 4.740 0.000 0.000 0.258 213 N C -0.152 175.394 175.510 0.061 0.000 1.219 213 N CA 0.273 53.349 53.050 0.043 0.000 0.902 213 N CB 1.087 39.590 38.487 0.027 0.000 1.076 213 N HN 0.159 nan 8.380 nan 0.000 0.455 214 D N -0.197 120.233 120.400 0.051 0.000 2.417 214 D HA 0.006 4.646 4.640 0.000 0.000 0.207 214 D C -0.440 175.874 176.300 0.025 0.000 1.075 214 D CA 0.194 54.224 54.000 0.050 0.000 0.851 214 D CB 0.047 40.861 40.800 0.023 0.000 0.976 214 D HN 0.521 nan 8.370 nan 0.000 0.505 215 D N 1.349 121.754 120.400 0.009 0.000 2.398 215 D HA 0.010 4.650 4.640 0.000 0.000 0.250 215 D C 1.504 177.796 176.300 -0.014 0.000 1.287 215 D CA -0.062 53.931 54.000 -0.011 0.000 0.992 215 D CB 0.245 41.028 40.800 -0.028 0.000 1.071 215 D HN 0.117 nan 8.370 nan 0.000 0.514 216 I N 2.447 123.020 120.570 0.004 0.000 2.367 216 I HA -0.270 3.900 4.170 0.000 0.000 0.256 216 I C 1.998 178.122 176.117 0.012 0.000 1.132 216 I CA 1.249 62.565 61.300 0.027 0.000 1.397 216 I CB 0.211 38.233 38.000 0.036 0.000 1.074 216 I HN 0.374 nan 8.210 nan 0.000 0.435 217 E N -0.657 119.487 120.200 -0.094 0.000 2.474 217 E HA 0.048 4.398 4.350 0.000 0.000 0.195 217 E C 1.218 177.396 176.600 -0.703 0.000 1.039 217 E CA 0.922 57.124 56.400 -0.330 0.000 0.881 217 E CB 0.368 29.945 29.700 -0.205 0.000 0.970 217 E HN 0.588 nan 8.360 nan 0.000 0.486 218 T N -4.372 109.993 114.554 -0.316 0.000 3.130 218 T HA 0.334 4.684 4.350 0.000 0.000 0.288 218 T C 1.771 176.452 174.700 -0.031 0.000 0.936 218 T CA 0.338 62.315 62.100 -0.205 0.000 0.897 218 T CB 0.408 69.203 68.868 -0.122 0.000 1.178 218 T HN 0.022 nan 8.240 nan 0.000 0.543 219 A N 0.989 123.815 122.820 0.010 0.000 1.873 219 A HA -0.015 4.305 4.320 0.000 0.000 0.218 219 A C 1.593 179.231 177.584 0.091 0.000 1.193 219 A CA 1.360 53.430 52.037 0.054 0.000 0.629 219 A CB -1.109 17.930 19.000 0.065 0.000 0.826 219 A HN 0.718 nan 8.150 nan 0.000 0.447 220 C N 1.098 120.495 119.300 0.162 0.000 2.203 220 C HA 0.672 5.132 4.460 0.000 0.000 0.325 220 C C 0.238 175.364 174.990 0.227 0.000 1.156 220 C CA -0.815 58.305 59.018 0.170 0.000 1.597 220 C CB -1.376 26.454 27.740 0.150 0.000 2.148 220 C HN 0.429 nan 8.230 nan 0.000 0.472 221 R N 5.342 125.934 120.500 0.154 0.000 2.587 221 R HA 0.282 4.622 4.340 0.000 0.000 0.283 221 R C -2.750 173.627 176.300 0.128 0.000 1.472 221 R CA -1.480 54.714 56.100 0.157 0.000 1.578 221 R CB 1.002 31.371 30.300 0.115 0.000 1.130 221 R HN 0.509 nan 8.270 nan 0.000 0.602 222 P HA -0.002 nan 4.420 nan 0.000 0.265 222 P C -0.213 177.289 177.300 0.337 0.000 1.193 222 P CA 0.254 63.464 63.100 0.183 0.000 0.765 222 P CB 0.222 32.099 31.700 0.296 0.000 0.823 223 F N -1.784 118.173 119.950 0.010 0.000 2.778 223 F HA -0.304 4.223 4.527 0.000 0.000 0.399 223 F C 1.186 176.994 175.800 0.013 0.000 0.604 223 F CA 1.048 59.052 58.000 0.007 0.000 1.106 223 F CB -1.328 37.672 39.000 0.000 0.000 1.643 223 F HN 0.361 nan 8.300 nan 0.000 0.290 224 Q N 0.379 120.276 119.800 0.162 0.000 2.162 224 Q HA 0.243 4.583 4.340 0.000 0.000 0.197 224 Q C 1.542 177.580 176.000 0.064 0.000 1.013 224 Q CA -0.077 55.791 55.803 0.108 0.000 1.040 224 Q CB 0.504 29.302 28.738 0.100 0.000 1.114 224 Q HN 0.376 nan 8.270 nan 0.000 0.547 225 E N 0.161 120.391 120.200 0.050 0.000 2.028 225 E HA -0.108 4.242 4.350 0.000 0.000 0.191 225 E C 1.443 178.059 176.600 0.026 0.000 0.988 225 E CA 1.233 57.653 56.400 0.033 0.000 0.799 225 E CB -0.284 29.433 29.700 0.028 0.000 0.755 225 E HN 0.791 nan 8.360 nan 0.000 0.447 226 G N 1.139 109.955 108.800 0.026 0.000 2.985 226 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 226 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 226 G C 0.074 174.987 174.900 0.022 0.000 1.165 226 G CA -0.291 44.821 45.100 0.020 0.000 0.776 226 G HN 0.199 nan 8.290 nan 0.000 0.541 227 R N 1.127 121.643 120.500 0.026 0.000 2.494 227 R HA 0.051 4.391 4.340 0.000 0.000 0.291 227 R C -0.696 175.616 176.300 0.020 0.000 0.953 227 R CA 0.875 56.990 56.100 0.025 0.000 1.098 227 R CB 0.325 30.634 30.300 0.014 0.000 0.911 227 R HN 0.214 nan 8.270 nan 0.000 0.407 228 D N 2.005 122.419 120.400 0.023 0.000 2.819 228 D HA 0.246 4.886 4.640 0.000 0.000 0.326 228 D C 0.237 176.547 176.300 0.017 0.000 1.408 228 D CA 0.023 54.035 54.000 0.020 0.000 0.811 228 D CB 0.523 41.333 40.800 0.016 0.000 1.148 228 D HN 0.891 nan 8.370 nan 0.000 0.457 229 G N 0.618 109.438 108.800 0.033 0.000 2.479 229 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 229 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 229 G C -0.559 174.377 174.900 0.060 0.000 1.295 229 G CA -0.709 44.414 45.100 0.039 0.000 0.922 229 G HN 0.320 nan 8.290 nan 0.000 0.582 230 F N -0.554 119.432 119.950 0.061 0.000 2.380 230 F HA 0.795 5.322 4.527 0.000 0.000 0.325 230 F C 0.329 176.151 175.800 0.037 0.000 1.136 230 F CA -1.367 56.662 58.000 0.049 0.000 1.171 230 F CB 1.190 40.250 39.000 0.099 0.000 1.230 230 F HN 0.421 nan 8.300 nan 0.000 0.554 231 V N 4.537 124.625 119.914 0.290 0.000 2.398 231 V HA 0.244 4.365 4.120 0.000 0.000 0.286 231 V C 0.231 176.509 176.094 0.307 0.000 1.026 231 V CA -0.886 61.515 62.300 0.168 0.000 0.868 231 V CB 1.309 33.203 31.823 0.118 0.000 0.982 231 V HN 0.989 nan 8.190 nan 0.000 0.443 232 M N 3.747 123.460 119.600 0.189 0.000 2.238 232 M HA 0.566 5.046 4.480 0.000 0.000 0.347 232 M C 0.361 176.715 176.300 0.089 0.000 1.173 232 M CA 0.364 55.766 55.300 0.170 0.000 1.147 232 M CB 0.707 33.341 32.600 0.056 0.000 1.547 232 M HN 0.853 nan 8.290 nan 0.000 0.455 233 G N 3.399 112.233 108.800 0.057 0.000 2.642 233 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 233 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 233 G C -1.907 173.007 174.900 0.023 0.000 1.341 233 G CA -0.715 44.409 45.100 0.039 0.000 0.916 233 G HN 0.787 nan 8.290 nan 0.000 0.474 234 E N -0.990 119.223 120.200 0.020 0.000 2.320 234 E HA 0.841 5.191 4.350 0.000 0.000 0.264 234 E C 0.076 176.649 176.600 -0.045 0.000 0.923 234 E CA -0.744 55.686 56.400 0.051 0.000 0.796 234 E CB 2.521 32.305 29.700 0.140 0.000 1.262 234 E HN 1.500 nan 8.360 nan 0.000 0.428 235 G N -0.385 108.405 108.800 -0.017 0.000 2.350 235 G HA2 0.458 4.418 3.960 0.000 0.000 0.282 235 G HA3 0.458 4.418 3.960 0.000 0.000 0.282 235 G C -1.756 173.138 174.900 -0.010 0.000 1.314 235 G CA -0.382 44.613 45.100 -0.174 0.000 0.915 235 G HN 1.054 nan 8.290 nan 0.000 0.499 236 A N -1.280 121.492 122.820 -0.079 0.000 2.513 236 A HA 0.891 5.211 4.320 0.000 0.000 0.296 236 A C -0.218 177.319 177.584 -0.077 0.000 1.052 236 A CA 0.476 52.500 52.037 -0.022 0.000 0.714 236 A CB 1.583 20.598 19.000 0.026 0.000 1.279 236 A HN 2.365 nan 8.150 nan 0.000 0.397 237 G N 2.033 110.794 108.800 -0.065 0.000 2.660 237 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 237 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 237 G C -0.818 174.038 174.900 -0.074 0.000 1.329 237 G CA -0.236 44.798 45.100 -0.110 0.000 1.000 237 G HN 0.484 nan 8.290 nan 0.000 0.514 238 I N 2.587 123.109 120.570 -0.079 0.000 2.433 238 I HA 0.480 4.650 4.170 0.000 0.000 0.292 238 I C -0.783 175.293 176.117 -0.067 0.000 1.001 238 I CA -1.179 60.092 61.300 -0.048 0.000 1.119 238 I CB 1.741 39.725 38.000 -0.026 0.000 1.289 238 I HN 0.156 nan 8.210 nan 0.000 0.438 239 L N 5.968 127.166 121.223 -0.041 0.000 2.334 239 L HA 0.539 4.879 4.340 0.000 0.000 0.276 239 L C -0.213 176.654 176.870 -0.006 0.000 1.014 239 L CA -0.695 54.117 54.840 -0.045 0.000 0.815 239 L CB 2.057 44.097 42.059 -0.032 0.000 1.268 239 L HN 0.215 nan 8.230 nan 0.000 0.428 240 V N 4.772 124.687 119.914 0.001 0.000 2.350 240 V HA 0.461 4.581 4.120 0.000 0.000 0.276 240 V C 0.020 176.132 176.094 0.031 0.000 1.028 240 V CA -0.493 61.820 62.300 0.023 0.000 0.860 240 V CB 1.124 32.963 31.823 0.028 0.000 0.990 240 V HN 0.627 nan 8.190 nan 0.000 0.453 241 I N 1.996 122.587 120.570 0.036 0.000 2.562 241 I HA 0.900 5.070 4.170 0.000 0.000 0.301 241 I C -0.487 175.654 176.117 0.039 0.000 1.003 241 I CA -0.460 60.865 61.300 0.043 0.000 1.127 241 I CB 2.112 40.146 38.000 0.056 0.000 1.304 241 I HN 0.581 nan 8.210 nan 0.000 0.446 242 E N 2.435 122.656 120.200 0.035 0.000 2.413 242 E HA 0.396 4.746 4.350 0.000 0.000 0.277 242 E C -1.034 175.583 176.600 0.028 0.000 0.958 242 E CA -0.813 55.600 56.400 0.023 0.000 0.779 242 E CB 2.188 31.890 29.700 0.003 0.000 1.278 242 E HN 0.893 nan 8.360 nan 0.000 0.456 243 S N 1.742 117.457 115.700 0.024 0.000 2.579 243 S HA 0.031 4.501 4.470 0.000 0.000 0.275 243 S C 1.076 175.685 174.600 0.016 0.000 1.345 243 S CA -0.511 57.706 58.200 0.029 0.000 1.031 243 S CB 0.966 64.179 63.200 0.021 0.000 0.892 243 S HN 0.595 nan 8.310 nan 0.000 0.529 244 L N 1.537 122.778 121.223 0.031 0.000 2.017 244 L HA -0.058 4.283 4.340 0.000 0.000 0.208 244 L C 2.521 179.400 176.870 0.016 0.000 1.073 244 L CA 1.878 56.731 54.840 0.023 0.000 0.745 244 L CB -1.181 40.930 42.059 0.087 0.000 0.894 244 L HN 0.826 nan 8.230 nan 0.000 0.432 245 E N -0.863 119.353 120.200 0.026 0.000 2.097 245 E HA -0.248 4.103 4.350 0.000 0.000 0.196 245 E C 2.282 178.887 176.600 0.007 0.000 1.000 245 E CA 1.528 57.940 56.400 0.020 0.000 0.804 245 E CB -0.679 29.034 29.700 0.020 0.000 0.740 245 E HN 0.554 nan 8.360 nan 0.000 0.454 246 S N 0.336 116.037 115.700 0.003 0.000 2.355 246 S HA -0.051 4.419 4.470 0.000 0.000 0.222 246 S C 2.100 176.691 174.600 -0.015 0.000 1.031 246 S CA 1.133 59.332 58.200 -0.003 0.000 0.993 246 S CB -0.126 63.074 63.200 0.001 0.000 0.859 246 S HN 0.350 nan 8.310 nan 0.000 0.453 247 A N 0.947 123.750 122.820 -0.029 0.000 1.908 247 A HA -0.157 4.163 4.320 0.000 0.000 0.218 247 A C 2.120 179.670 177.584 -0.056 0.000 1.181 247 A CA 1.678 53.682 52.037 -0.056 0.000 0.627 247 A CB -0.689 18.251 19.000 -0.100 0.000 0.818 247 A HN 0.702 nan 8.150 nan 0.000 0.445 248 Q N -0.870 118.905 119.800 -0.040 0.000 2.123 248 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 248 Q C 2.445 178.440 176.000 -0.009 0.000 0.966 248 Q CA 1.054 56.845 55.803 -0.020 0.000 0.845 248 Q CB -0.339 28.404 28.738 0.009 0.000 0.907 248 Q HN 0.675 nan 8.270 nan 0.000 0.439 249 A N 2.242 125.059 122.820 -0.006 0.000 1.902 249 A HA -0.213 4.107 4.320 0.000 0.000 0.217 249 A C 2.038 179.618 177.584 -0.006 0.000 1.181 249 A CA 1.690 53.726 52.037 -0.002 0.000 0.623 249 A CB -0.468 18.532 19.000 0.001 0.000 0.818 249 A HN 0.398 nan 8.150 nan 0.000 0.443 250 R N -1.010 119.483 120.500 -0.011 0.000 2.317 250 R HA 0.329 4.670 4.340 0.000 0.000 0.208 250 R C 0.810 177.099 176.300 -0.018 0.000 0.914 250 R CA 0.607 56.700 56.100 -0.012 0.000 1.060 250 R CB -0.609 29.684 30.300 -0.011 0.000 1.015 250 R HN 0.879 nan 8.270 nan 0.000 0.498 251 G N 0.884 109.670 108.800 -0.024 0.000 2.462 251 G HA2 -0.135 3.825 3.960 0.000 0.000 0.283 251 G HA3 -0.135 3.825 3.960 0.000 0.000 0.283 251 G C -0.213 174.660 174.900 -0.045 0.000 1.043 251 G CA 0.066 45.148 45.100 -0.030 0.000 1.300 251 G HN 0.662 nan 8.290 nan 0.000 0.518 252 A N 1.264 124.044 122.820 -0.066 0.000 2.350 252 A HA 0.793 5.113 4.320 0.000 0.000 0.324 252 A C 0.322 177.826 177.584 -0.132 0.000 1.118 252 A CA -0.626 51.359 52.037 -0.086 0.000 0.783 252 A CB 0.892 19.846 19.000 -0.076 0.000 1.236 252 A HN 0.653 nan 8.150 nan 0.000 0.457 253 N N 0.492 119.099 118.700 -0.154 0.000 2.492 253 N HA 0.319 5.060 4.740 0.000 0.000 0.262 253 N C -0.826 174.507 175.510 -0.295 0.000 1.202 253 N CA 0.389 53.307 53.050 -0.219 0.000 0.926 253 N CB 0.543 38.878 38.487 -0.253 0.000 1.078 253 N HN 0.561 nan 8.380 nan 0.000 0.454 254 I N 2.563 122.946 120.570 -0.311 0.000 2.354 254 I HA 0.105 4.276 4.170 0.000 0.000 0.292 254 I C 0.110 176.090 176.117 -0.229 0.000 0.989 254 I CA -0.467 60.642 61.300 -0.318 0.000 1.188 254 I CB 0.977 38.620 38.000 -0.594 0.000 1.342 254 I HN 0.653 nan 8.210 nan 0.000 0.457 255 Y N 4.880 125.118 120.300 -0.104 0.000 2.176 255 Y HA 0.289 4.839 4.550 0.000 0.000 0.291 255 Y C 1.239 177.115 175.900 -0.040 0.000 1.122 255 Y CA 0.939 58.992 58.100 -0.078 0.000 1.128 255 Y CB 0.204 38.599 38.460 -0.109 0.000 1.005 255 Y HN 0.674 nan 8.280 nan 0.000 0.509 256 A N -0.783 122.128 122.820 0.151 0.000 2.540 256 A HA 0.414 4.734 4.320 0.000 0.000 0.291 256 A C -1.586 176.079 177.584 0.134 0.000 1.083 256 A CA -0.815 51.307 52.037 0.142 0.000 0.650 256 A CB 0.831 19.902 19.000 0.119 0.000 1.292 256 A HN 0.068 nan 8.150 nan 0.000 0.435 257 E N 0.215 120.512 120.200 0.162 0.000 2.191 257 E HA 0.643 4.994 4.350 0.000 0.000 0.274 257 E C -1.218 175.423 176.600 0.068 0.000 0.948 257 E CA -0.603 55.873 56.400 0.127 0.000 0.802 257 E CB 1.042 30.846 29.700 0.173 0.000 1.137 257 E HN 0.490 nan 8.360 nan 0.000 0.397 258 I N 4.928 125.450 120.570 -0.081 0.000 2.315 258 I HA 0.096 4.266 4.170 0.000 0.000 0.291 258 I C 0.933 176.744 176.117 -0.509 0.000 1.006 258 I CA -0.320 60.706 61.300 -0.456 0.000 1.265 258 I CB 1.286 38.807 38.000 -0.798 0.000 1.387 258 I HN 0.490 nan 8.210 nan 0.000 0.475 259 V N 2.140 121.820 119.914 -0.390 0.000 3.562 259 V HA 0.563 4.683 4.120 0.000 0.000 0.270 259 V C 0.589 176.703 176.094 0.035 0.000 1.418 259 V CA 0.123 62.390 62.300 -0.056 0.000 1.033 259 V CB 0.387 32.270 31.823 0.100 0.000 0.820 259 V HN 0.722 nan 8.190 nan 0.000 0.441 260 G N -0.532 108.186 108.800 -0.137 0.000 2.706 260 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 260 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 260 G C -2.370 172.580 174.900 0.084 0.000 1.403 260 G CA -0.732 44.399 45.100 0.052 0.000 0.954 260 G HN 0.405 nan 8.290 nan 0.000 0.500 261 Y N 0.577 120.919 120.300 0.071 0.000 2.399 261 Y HA 0.655 5.205 4.550 0.000 0.000 0.327 261 Y C -0.322 175.594 175.900 0.028 0.000 1.111 261 Y CA -0.971 57.156 58.100 0.046 0.000 1.047 261 Y CB 1.793 40.364 38.460 0.185 0.000 1.259 261 Y HN 0.923 nan 8.280 nan 0.000 0.434 262 G N 2.545 111.144 108.800 -0.335 0.000 2.542 262 G HA2 0.551 4.511 3.960 0.000 0.000 0.311 262 G HA3 0.551 4.511 3.960 0.000 0.000 0.311 262 G C -1.552 173.059 174.900 -0.481 0.000 1.298 262 G CA -0.912 43.942 45.100 -0.411 0.000 0.973 262 G HN 0.727 nan 8.290 nan 0.000 0.487 263 T N -0.426 113.871 114.554 -0.428 0.000 2.971 263 T HA 0.760 5.110 4.350 0.000 0.000 0.304 263 T C -0.156 174.472 174.700 -0.121 0.000 1.038 263 T CA -0.035 61.924 62.100 -0.234 0.000 1.007 263 T CB 1.566 70.302 68.868 -0.221 0.000 1.055 263 T HN 1.176 nan 8.240 nan 0.000 0.451 264 T N 1.007 115.531 114.554 -0.050 0.000 2.865 264 T HA 0.846 5.196 4.350 0.000 0.000 0.294 264 T C 0.047 174.758 174.700 0.017 0.000 1.119 264 T CA -0.776 61.309 62.100 -0.025 0.000 1.007 264 T CB 1.634 70.479 68.868 -0.038 0.000 1.225 264 T HN 0.921 nan 8.240 nan 0.000 0.515 265 G N -0.042 108.768 108.800 0.016 0.000 2.461 265 G HA2 0.504 4.464 3.960 0.000 0.000 0.323 265 G HA3 0.504 4.464 3.960 0.000 0.000 0.323 265 G C -0.023 174.881 174.900 0.007 0.000 1.229 265 G CA -0.676 44.437 45.100 0.021 0.000 0.941 265 G HN 0.661 nan 8.290 nan 0.000 0.477 266 D N 2.178 122.579 120.400 0.002 0.000 2.117 266 D HA -0.041 4.599 4.640 0.000 0.000 0.197 266 D C 2.213 178.557 176.300 0.072 0.000 0.987 266 D CA 1.740 55.758 54.000 0.030 0.000 0.829 266 D CB -0.042 40.789 40.800 0.052 0.000 0.961 266 D HN 0.919 nan 8.370 nan 0.000 0.460 267 A N -1.046 121.810 122.820 0.060 0.000 2.745 267 A HA -0.287 4.033 4.320 0.000 0.000 0.296 267 A C 0.609 178.275 177.584 0.137 0.000 1.500 267 A CA 1.538 53.615 52.037 0.067 0.000 0.766 267 A CB -2.237 16.793 19.000 0.050 0.000 1.030 267 A HN 0.492 nan 8.150 nan 0.000 0.489 268 Y N -0.979 119.328 120.300 0.011 0.000 3.059 268 Y HA 0.435 4.985 4.550 0.000 0.000 0.212 268 Y C 0.975 176.934 175.900 0.098 0.000 0.947 268 Y CA 1.246 59.375 58.100 0.048 0.000 1.571 268 Y CB 0.524 39.015 38.460 0.051 0.000 1.432 268 Y HN 0.626 nan 8.280 nan 0.000 0.450 269 H N 0.472 119.554 119.070 0.020 0.000 2.895 269 H HA 0.300 4.857 4.556 0.001 0.000 0.373 269 H C 0.940 176.288 175.328 0.034 0.000 1.174 269 H CA 0.161 56.172 56.048 -0.061 0.000 1.144 269 H CB 2.221 31.964 29.762 -0.032 0.000 1.793 269 H HN 0.383 nan 8.280 nan 0.000 0.551 270 I N 0.201 120.589 120.570 -0.303 0.000 2.493 270 I HA -0.094 4.076 4.170 0.000 0.000 0.254 270 I C 1.416 177.652 176.117 0.199 0.000 1.160 270 I CA 1.792 63.051 61.300 -0.068 0.000 1.445 270 I CB -0.210 37.702 38.000 -0.147 0.000 1.086 270 I HN 0.486 nan 8.210 nan 0.000 0.433 271 T N -1.958 112.859 114.554 0.438 0.000 3.057 271 T HA 0.501 4.851 4.350 0.000 0.000 0.254 271 T C 0.933 175.881 174.700 0.414 0.000 0.965 271 T CA 0.272 62.712 62.100 0.567 0.000 0.978 271 T CB -0.315 68.894 68.868 0.567 0.000 1.169 271 T HN 0.298 nan 8.240 nan 0.000 0.489 272 A N 4.361 127.428 122.820 0.412 0.000 2.366 272 A HA 0.640 4.960 4.320 0.000 0.000 0.272 272 A C -2.359 175.348 177.584 0.206 0.000 1.135 272 A CA -1.573 50.561 52.037 0.161 0.000 0.804 272 A CB -0.102 18.829 19.000 -0.116 0.000 1.064 272 A HN 0.355 nan 8.150 nan 0.000 0.499 273 P HA 0.229 nan 4.420 nan 0.000 0.269 273 P C 0.098 177.375 177.300 -0.038 0.000 1.209 273 P CA 0.088 63.201 63.100 0.023 0.000 0.776 273 P CB 0.606 32.283 31.700 -0.038 0.000 0.876 274 A N 4.940 127.692 122.820 -0.113 0.000 2.520 274 A HA 0.249 4.569 4.320 0.000 0.000 0.235 274 A C -1.853 175.498 177.584 -0.389 0.000 1.065 274 A CA -0.879 50.922 52.037 -0.394 0.000 0.764 274 A CB -1.468 17.402 19.000 -0.216 0.000 1.002 274 A HN 0.441 nan 8.150 nan 0.000 0.502 275 P HA 0.098 nan 4.420 nan 0.000 0.265 275 P C -0.300 176.890 177.300 -0.184 0.000 1.193 275 P CA 0.352 63.266 63.100 -0.310 0.000 0.765 275 P CB 0.257 31.775 31.700 -0.303 0.000 0.823 276 E N 1.247 121.377 120.200 -0.117 0.000 2.791 276 E HA -0.237 4.113 4.350 0.000 0.000 0.271 276 E C 0.830 177.391 176.600 -0.065 0.000 1.044 276 E CA 0.534 56.891 56.400 -0.072 0.000 0.814 276 E CB -2.237 27.427 29.700 -0.060 0.000 1.400 276 E HN 0.920 nan 8.360 nan 0.000 0.423 277 G N 0.927 109.678 108.800 -0.080 0.000 2.379 277 G HA2 -0.414 3.546 3.960 0.000 0.000 0.297 277 G HA3 -0.414 3.546 3.960 0.000 0.000 0.297 277 G C 0.729 175.594 174.900 -0.057 0.000 1.004 277 G CA 0.957 46.019 45.100 -0.063 0.000 0.921 277 G HN 0.502 nan 8.290 nan 0.000 0.511 278 E N 0.069 120.222 120.200 -0.078 0.000 2.085 278 E HA -0.157 4.193 4.350 0.000 0.000 0.194 278 E C 2.594 179.161 176.600 -0.054 0.000 0.994 278 E CA 2.043 58.403 56.400 -0.066 0.000 0.801 278 E CB -0.777 28.875 29.700 -0.080 0.000 0.743 278 E HN 0.582 nan 8.360 nan 0.000 0.453 279 G N 0.377 109.143 108.800 -0.056 0.000 2.418 279 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 279 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 279 G C 1.680 176.555 174.900 -0.040 0.000 1.158 279 G CA 0.960 46.035 45.100 -0.042 0.000 0.771 279 G HN 0.442 nan 8.290 nan 0.000 0.545 280 G N 0.636 109.412 108.800 -0.040 0.000 2.440 280 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 280 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 280 G C 2.127 177.015 174.900 -0.021 0.000 1.154 280 G CA 1.478 46.561 45.100 -0.029 0.000 0.767 280 G HN 0.424 nan 8.290 nan 0.000 0.552 281 S N 0.042 115.726 115.700 -0.025 0.000 2.368 281 S HA -0.053 4.418 4.470 0.000 0.000 0.224 281 S C 2.402 176.967 174.600 -0.059 0.000 1.029 281 S CA 0.909 59.089 58.200 -0.035 0.000 0.988 281 S CB -0.180 62.999 63.200 -0.034 0.000 0.838 281 S HN 0.388 nan 8.310 nan 0.000 0.462 282 R N 1.008 121.475 120.500 -0.055 0.000 2.096 282 R HA -0.026 4.314 4.340 0.000 0.000 0.235 282 R C 2.532 178.789 176.300 -0.072 0.000 1.127 282 R CA 1.244 57.307 56.100 -0.063 0.000 0.968 282 R CB -0.451 29.818 30.300 -0.053 0.000 0.861 282 R HN 0.403 nan 8.270 nan 0.000 0.440 283 A N 0.859 123.641 122.820 -0.064 0.000 1.898 283 A HA -0.144 4.177 4.320 0.000 0.000 0.216 283 A C 2.145 179.688 177.584 -0.069 0.000 1.181 283 A CA 1.225 53.219 52.037 -0.072 0.000 0.620 283 A CB -0.340 18.628 19.000 -0.052 0.000 0.819 283 A HN 0.180 nan 8.150 nan 0.000 0.442 284 M N -1.495 118.072 119.600 -0.056 0.000 2.175 284 M HA -0.171 4.309 4.480 0.000 0.000 0.264 284 M C 2.455 178.682 176.300 -0.121 0.000 1.063 284 M CA 1.877 57.139 55.300 -0.064 0.000 1.119 284 M CB -0.234 32.340 32.600 -0.044 0.000 1.377 284 M HN 0.530 nan 8.290 nan 0.000 0.415 285 Q N 0.648 120.370 119.800 -0.130 0.000 2.079 285 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 285 Q C 1.946 177.879 176.000 -0.112 0.000 0.974 285 Q CA 2.228 57.947 55.803 -0.140 0.000 0.840 285 Q CB -0.317 28.348 28.738 -0.122 0.000 0.898 285 Q HN 0.457 nan 8.270 nan 0.000 0.430 286 A N 0.354 123.114 122.820 -0.100 0.000 1.908 286 A HA -0.096 4.224 4.320 0.000 0.000 0.218 286 A C 2.295 179.826 177.584 -0.089 0.000 1.181 286 A CA 1.989 53.967 52.037 -0.098 0.000 0.627 286 A CB -1.233 17.696 19.000 -0.118 0.000 0.818 286 A HN 0.525 nan 8.150 nan 0.000 0.445 287 A N -0.829 121.940 122.820 -0.085 0.000 1.933 287 A HA -0.079 4.241 4.320 0.000 0.000 0.218 287 A C 2.245 179.800 177.584 -0.049 0.000 1.175 287 A CA 1.756 53.763 52.037 -0.050 0.000 0.628 287 A CB -0.485 18.495 19.000 -0.033 0.000 0.814 287 A HN 0.543 nan 8.150 nan 0.000 0.444 288 M N -0.647 118.903 119.600 -0.083 0.000 2.200 288 M HA -0.093 4.387 4.480 0.000 0.000 0.265 288 M C 1.253 177.498 176.300 -0.091 0.000 1.066 288 M CA 1.220 56.456 55.300 -0.108 0.000 1.127 288 M CB -0.418 32.086 32.600 -0.161 0.000 1.379 288 M HN 0.291 nan 8.290 nan 0.000 0.420 289 D N 0.529 120.881 120.400 -0.080 0.000 2.144 289 D HA -0.165 4.475 4.640 0.000 0.000 0.200 289 D C 1.476 177.755 176.300 -0.034 0.000 0.978 289 D CA 1.316 55.279 54.000 -0.061 0.000 0.833 289 D CB -0.424 40.338 40.800 -0.062 0.000 0.961 289 D HN 0.324 nan 8.370 nan 0.000 0.470 290 D N 0.475 120.863 120.400 -0.020 0.000 2.097 290 D HA -0.059 4.581 4.640 0.000 0.000 0.197 290 D C 1.911 178.240 176.300 0.048 0.000 0.984 290 D CA 1.513 55.527 54.000 0.023 0.000 0.826 290 D CB -0.099 40.735 40.800 0.057 0.000 0.973 290 D HN 0.078 nan 8.370 nan 0.000 0.460 291 A N -0.618 122.220 122.820 0.030 0.000 2.066 291 A HA 0.298 4.618 4.320 0.000 0.000 0.218 291 A C 1.755 179.350 177.584 0.019 0.000 1.157 291 A CA 1.366 53.429 52.037 0.042 0.000 0.670 291 A CB -0.663 18.345 19.000 0.014 0.000 0.804 291 A HN 0.548 nan 8.150 nan 0.000 0.453 292 G N -0.464 108.323 108.800 -0.021 0.000 2.248 292 G HA2 -0.176 3.784 3.960 0.000 0.000 0.263 292 G HA3 -0.176 3.784 3.960 0.000 0.000 0.263 292 G C 0.002 174.853 174.900 -0.082 0.000 1.082 292 G CA 0.453 45.534 45.100 -0.031 0.000 0.863 292 G HN 1.522 nan 8.290 nan 0.000 0.495 293 I N -4.638 115.843 120.570 -0.148 0.000 3.174 293 I HA 0.931 5.101 4.170 0.000 0.000 0.313 293 I C -0.243 175.764 176.117 -0.183 0.000 1.155 293 I CA -1.617 59.543 61.300 -0.233 0.000 0.977 293 I CB 1.886 39.579 38.000 -0.513 0.000 1.248 293 I HN 0.023 nan 8.210 nan 0.000 0.453 294 E N 1.915 122.013 120.200 -0.170 0.000 2.264 294 E HA 0.377 4.727 4.350 0.000 0.000 0.260 294 E C -2.151 174.369 176.600 -0.133 0.000 0.961 294 E CA -1.783 54.536 56.400 -0.134 0.000 0.834 294 E CB 1.641 31.291 29.700 -0.085 0.000 1.230 294 E HN 0.424 nan 8.360 nan 0.000 0.412 295 P HA -0.169 nan 4.420 nan 0.000 0.220 295 P C 0.602 177.980 177.300 0.130 0.000 1.144 295 P CA 1.352 64.387 63.100 -0.108 0.000 0.800 295 P CB 0.191 31.760 31.700 -0.219 0.000 0.772 296 K N -0.564 119.875 120.400 0.065 0.000 2.209 296 K HA -0.127 4.194 4.320 0.000 0.000 0.204 296 K C 1.189 177.845 176.600 0.093 0.000 1.048 296 K CA 1.197 57.539 56.287 0.091 0.000 0.940 296 K CB -0.339 32.192 32.500 0.052 0.000 0.729 296 K HN 0.241 nan 8.250 nan 0.000 0.451 297 D N 0.240 120.663 120.400 0.039 0.000 2.347 297 D HA -0.026 4.614 4.640 0.000 0.000 0.213 297 D C 0.087 176.481 176.300 0.157 0.000 0.985 297 D CA 0.452 54.474 54.000 0.037 0.000 0.879 297 D CB 0.337 40.995 40.800 -0.237 0.000 0.919 297 D HN -0.085 nan 8.370 nan 0.000 0.526 298 V N 1.850 121.871 119.914 0.179 0.000 2.406 298 V HA 0.067 4.188 4.120 0.000 0.000 0.272 298 V C 0.848 177.069 176.094 0.212 0.000 1.043 298 V CA -0.153 62.300 62.300 0.256 0.000 0.915 298 V CB 1.624 33.651 31.823 0.340 0.000 0.988 298 V HN -0.173 nan 8.190 nan 0.000 0.466 299 Q N 2.839 122.770 119.800 0.218 0.000 2.349 299 Q HA 0.198 4.538 4.340 0.000 0.000 0.209 299 Q C -0.166 175.956 176.000 0.202 0.000 0.920 299 Q CA 0.743 56.650 55.803 0.174 0.000 0.901 299 Q CB 0.402 29.236 28.738 0.161 0.000 1.021 299 Q HN 0.781 nan 8.270 nan 0.000 0.519 300 Y N -0.187 120.158 120.300 0.074 0.000 2.477 300 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 300 Y C -1.825 174.114 175.900 0.065 0.000 0.981 300 Y CA -1.999 56.129 58.100 0.046 0.000 1.033 300 Y CB 1.340 39.836 38.460 0.059 0.000 1.245 300 Y HN -0.047 nan 8.280 nan 0.000 0.455 301 L N 6.273 127.036 121.223 -0.766 0.000 2.457 301 L HA 0.481 4.821 4.340 0.000 0.000 0.266 301 L C -1.459 174.908 176.870 -0.838 0.000 0.979 301 L CA -0.525 53.953 54.840 -0.603 0.000 0.857 301 L CB 1.078 42.959 42.059 -0.296 0.000 1.213 301 L HN 0.815 nan 8.230 nan 0.000 0.418 302 N N 3.872 122.146 118.700 -0.710 0.000 2.406 302 N HA 0.426 5.166 4.740 0.000 0.000 0.265 302 N C 0.079 175.554 175.510 -0.059 0.000 1.203 302 N CA 0.210 53.094 53.050 -0.278 0.000 0.945 302 N CB 0.950 39.454 38.487 0.027 0.000 1.165 302 N HN 0.728 nan 8.380 nan 0.000 0.485 303 A N 2.788 125.602 122.820 -0.010 0.000 2.313 303 A HA 0.115 4.435 4.320 0.000 0.000 0.261 303 A C 0.955 178.641 177.584 0.170 0.000 1.090 303 A CA -0.201 51.905 52.037 0.114 0.000 0.807 303 A CB 0.314 19.445 19.000 0.219 0.000 1.055 303 A HN 0.957 nan 8.150 nan 0.000 0.492 304 H N 1.165 120.269 119.070 0.058 0.000 2.333 304 H HA 0.136 4.692 4.556 0.000 0.000 0.302 304 H C 1.607 176.902 175.328 -0.055 0.000 1.075 304 H CA 1.430 57.463 56.048 -0.025 0.000 1.348 304 H CB -0.572 29.150 29.762 -0.067 0.000 1.393 304 H HN 1.078 nan 8.280 nan 0.000 0.509 305 G N 0.847 109.641 108.800 -0.011 0.000 2.167 305 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 305 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 305 G C 0.856 175.615 174.900 -0.235 0.000 0.493 305 G CA 0.968 45.974 45.100 -0.158 0.000 1.034 305 G HN 0.718 nan 8.290 nan 0.000 0.410 306 T N -1.174 113.174 114.554 -0.343 0.000 3.107 306 T HA 0.430 4.780 4.350 0.000 0.000 0.249 306 T C 1.282 175.945 174.700 -0.063 0.000 1.096 306 T CA 0.949 62.866 62.100 -0.306 0.000 1.012 306 T CB 0.376 68.974 68.868 -0.451 0.000 0.977 306 T HN 1.959 nan 8.240 nan 0.000 0.527 307 S N 1.019 116.663 115.700 -0.094 0.000 3.787 307 S HA -0.148 4.323 4.470 0.000 0.000 0.321 307 S C 0.218 174.820 174.600 0.004 0.000 1.119 307 S CA 0.629 58.814 58.200 -0.025 0.000 0.918 307 S CB -2.161 61.069 63.200 0.050 0.000 0.913 307 S HN 1.234 nan 8.310 nan 0.000 0.506 308 T N -1.136 113.400 114.554 -0.030 0.000 2.888 308 T HA 0.712 5.062 4.350 0.000 0.000 0.284 308 T C -1.493 173.185 174.700 -0.037 0.000 1.017 308 T CA -1.616 60.491 62.100 0.012 0.000 1.022 308 T CB 1.767 70.674 68.868 0.065 0.000 1.013 308 T HN -0.036 nan 8.240 nan 0.000 0.465 309 P HA -0.140 nan 4.420 nan 0.000 0.212 309 P C 1.761 179.038 177.300 -0.038 0.000 1.178 309 P CA 0.850 63.937 63.100 -0.021 0.000 0.915 309 P CB -0.150 31.551 31.700 0.002 0.000 0.788 310 V N -0.487 119.414 119.914 -0.021 0.000 2.358 310 V HA -0.118 4.002 4.120 0.000 0.000 0.246 310 V C 2.578 178.639 176.094 -0.055 0.000 1.047 310 V CA 2.318 64.601 62.300 -0.029 0.000 1.035 310 V CB -2.093 29.725 31.823 -0.008 0.000 0.658 310 V HN 0.190 nan 8.190 nan 0.000 0.452 311 G N 0.381 109.143 108.800 -0.063 0.000 2.480 311 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 311 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 311 G C 1.175 175.981 174.900 -0.157 0.000 1.200 311 G CA 1.216 46.261 45.100 -0.092 0.000 0.782 311 G HN 0.502 nan 8.290 nan 0.000 0.554 312 D N 0.007 120.253 120.400 -0.256 0.000 2.149 312 D HA -0.090 4.550 4.640 0.000 0.000 0.198 312 D C 2.350 178.463 176.300 -0.311 0.000 0.990 312 D CA 0.445 54.143 54.000 -0.503 0.000 0.839 312 D CB -0.285 40.109 40.800 -0.677 0.000 0.948 312 D HN 0.300 nan 8.370 nan 0.000 0.460 313 L N 0.421 121.549 121.223 -0.158 0.000 2.027 313 L HA -0.104 4.236 4.340 0.000 0.000 0.206 313 L C 1.841 178.687 176.870 -0.040 0.000 1.074 313 L CA 1.258 56.059 54.840 -0.066 0.000 0.745 313 L CB -0.106 41.927 42.059 -0.043 0.000 0.898 313 L HN -0.014 nan 8.230 nan 0.000 0.433 314 N N -0.441 118.226 118.700 -0.055 0.000 2.244 314 N HA -0.246 4.494 4.740 0.000 0.000 0.183 314 N C 1.654 177.151 175.510 -0.020 0.000 1.016 314 N CA 1.464 54.489 53.050 -0.042 0.000 0.866 314 N CB 0.070 38.523 38.487 -0.058 0.000 0.980 314 N HN 0.502 nan 8.380 nan 0.000 0.430 315 E N 1.122 121.308 120.200 -0.022 0.000 2.028 315 E HA -0.111 4.239 4.350 0.000 0.000 0.191 315 E C 1.963 178.617 176.600 0.091 0.000 0.988 315 E CA 0.917 57.337 56.400 0.033 0.000 0.799 315 E CB 0.049 29.772 29.700 0.038 0.000 0.755 315 E HN -0.050 nan 8.360 nan 0.000 0.447 316 V N 1.605 121.592 119.914 0.121 0.000 2.282 316 V HA -0.323 3.797 4.120 0.000 0.000 0.249 316 V C 2.432 178.577 176.094 0.084 0.000 1.057 316 V CA 2.260 64.647 62.300 0.145 0.000 1.032 316 V CB -0.555 31.368 31.823 0.166 0.000 0.645 316 V HN 0.295 nan 8.190 nan 0.000 0.447 317 K N -0.208 120.222 120.400 0.050 0.000 2.032 317 K HA -0.199 4.122 4.320 0.000 0.000 0.209 317 K C 2.332 178.955 176.600 0.039 0.000 1.048 317 K CA 1.607 57.912 56.287 0.031 0.000 0.927 317 K CB -0.472 32.031 32.500 0.004 0.000 0.712 317 K HN 0.499 nan 8.250 nan 0.000 0.441 318 A N 1.607 124.451 122.820 0.041 0.000 1.883 318 A HA -0.175 4.145 4.320 0.000 0.000 0.217 318 A C 2.153 179.802 177.584 0.108 0.000 1.186 318 A CA 1.424 53.490 52.037 0.049 0.000 0.624 318 A CB -0.642 18.381 19.000 0.037 0.000 0.822 318 A HN 0.198 nan 8.150 nan 0.000 0.444 319 I N -0.557 120.105 120.570 0.154 0.000 2.163 319 I HA -0.307 3.864 4.170 0.000 0.000 0.243 319 I C 2.568 178.848 176.117 0.271 0.000 1.085 319 I CA 1.769 63.230 61.300 0.267 0.000 1.347 319 I CB -0.333 37.740 38.000 0.122 0.000 1.044 319 I HN 0.304 nan 8.210 nan 0.000 0.408 320 K N 0.486 120.967 120.400 0.136 0.000 2.032 320 K HA -0.189 4.131 4.320 0.000 0.000 0.209 320 K C 1.971 178.628 176.600 0.095 0.000 1.048 320 K CA 1.533 57.880 56.287 0.100 0.000 0.927 320 K CB -0.264 32.268 32.500 0.054 0.000 0.712 320 K HN 0.296 nan 8.250 nan 0.000 0.441 321 N N 0.049 118.790 118.700 0.068 0.000 2.166 321 N HA -0.108 4.632 4.740 0.000 0.000 0.186 321 N C 1.728 177.248 175.510 0.016 0.000 1.019 321 N CA 1.339 54.408 53.050 0.031 0.000 0.856 321 N CB -0.215 38.278 38.487 0.010 0.000 0.993 321 N HN 0.139 nan 8.380 nan 0.000 0.426 322 T N -0.195 114.375 114.554 0.027 0.000 2.894 322 T HA 0.107 4.457 4.350 0.000 0.000 0.258 322 T C 1.528 176.119 174.700 -0.182 0.000 1.043 322 T CA 0.547 62.586 62.100 -0.103 0.000 1.141 322 T CB -0.025 68.739 68.868 -0.172 0.000 0.873 322 T HN 0.080 nan 8.240 nan 0.000 0.449 323 F N 0.937 120.879 119.950 -0.013 0.000 2.270 323 F HA 0.281 4.808 4.527 0.000 0.000 0.295 323 F C 2.133 177.926 175.800 -0.011 0.000 1.087 323 F CA 0.647 58.641 58.000 -0.010 0.000 1.365 323 F CB -0.670 38.327 39.000 -0.004 0.000 1.056 323 F HN 0.376 nan 8.300 nan 0.000 0.506 324 G N 0.426 109.323 108.800 0.160 0.000 2.609 324 G HA2 -0.328 3.632 3.960 0.000 0.000 0.288 324 G HA3 -0.328 3.632 3.960 0.000 0.000 0.288 324 G C 1.196 176.131 174.900 0.060 0.000 1.211 324 G CA 0.383 45.528 45.100 0.076 0.000 0.963 324 G HN 0.189 nan 8.290 nan 0.000 0.541 325 E N 1.001 121.227 120.200 0.044 0.000 2.072 325 E HA 0.017 4.367 4.350 0.000 0.000 0.191 325 E C 2.930 179.536 176.600 0.009 0.000 0.985 325 E CA 1.593 58.002 56.400 0.015 0.000 0.801 325 E CB -0.558 29.158 29.700 0.028 0.000 0.750 325 E HN 0.892 nan 8.360 nan 0.000 0.452 326 A N 1.308 124.184 122.820 0.093 0.000 2.172 326 A HA 0.034 4.355 4.320 0.000 0.000 0.216 326 A C 2.319 179.950 177.584 0.079 0.000 1.154 326 A CA 1.265 53.388 52.037 0.142 0.000 0.701 326 A CB -0.361 18.773 19.000 0.224 0.000 0.789 326 A HN 0.233 nan 8.150 nan 0.000 0.465 327 A N 0.012 122.863 122.820 0.051 0.000 1.908 327 A HA -0.162 4.158 4.320 0.000 0.000 0.218 327 A C 1.873 179.395 177.584 -0.104 0.000 1.181 327 A CA 2.039 54.056 52.037 -0.034 0.000 0.627 327 A CB -0.261 18.749 19.000 0.017 0.000 0.818 327 A HN 0.323 nan 8.150 nan 0.000 0.445 328 K N -0.801 119.516 120.400 -0.138 0.000 2.458 328 K HA 0.155 4.475 4.320 0.000 0.000 0.194 328 K C 0.496 177.006 176.600 -0.151 0.000 1.024 328 K CA 0.473 56.660 56.287 -0.166 0.000 1.108 328 K CB -0.291 32.090 32.500 -0.198 0.000 0.846 328 K HN 0.788 nan 8.250 nan 0.000 0.518 329 H N -1.340 117.715 119.070 -0.025 0.000 2.784 329 H HA 0.238 4.794 4.556 0.000 0.000 0.273 329 H C -0.458 174.852 175.328 -0.029 0.000 1.112 329 H CA -0.418 55.621 56.048 -0.014 0.000 1.162 329 H CB 0.901 30.669 29.762 0.010 0.000 1.586 329 H HN -0.026 nan 8.280 nan 0.000 0.548 330 L N 1.996 123.229 121.223 0.016 0.000 2.307 330 L HA 0.281 4.621 4.340 0.000 0.000 0.282 330 L C -0.451 176.383 176.870 -0.059 0.000 1.051 330 L CA -0.834 53.959 54.840 -0.078 0.000 0.804 330 L CB 0.665 42.533 42.059 -0.318 0.000 1.197 330 L HN -0.030 nan 8.230 nan 0.000 0.431 331 K N 4.838 125.241 120.400 0.006 0.000 2.263 331 K HA 0.320 4.641 4.320 0.000 0.000 0.282 331 K C -0.864 175.772 176.600 0.061 0.000 1.089 331 K CA -0.291 56.032 56.287 0.060 0.000 0.907 331 K CB 1.339 33.922 32.500 0.139 0.000 1.148 331 K HN 0.326 nan 8.250 nan 0.000 0.470 332 V N 1.872 121.746 119.914 -0.066 0.000 2.612 332 V HA 0.480 4.601 4.120 0.000 0.000 0.301 332 V C 0.174 176.212 176.094 -0.093 0.000 1.046 332 V CA -0.631 61.572 62.300 -0.163 0.000 0.946 332 V CB 1.734 33.401 31.823 -0.259 0.000 1.003 332 V HN 0.881 nan 8.190 nan 0.000 0.459 333 S N 1.839 117.500 115.700 -0.065 0.000 2.537 333 S HA 0.555 5.026 4.470 0.000 0.000 0.271 333 S C -0.867 173.741 174.600 0.014 0.000 1.148 333 S CA -0.546 57.652 58.200 -0.002 0.000 0.868 333 S CB 1.923 65.234 63.200 0.187 0.000 1.115 333 S HN 0.831 nan 8.310 nan 0.000 0.461 334 S N 1.758 117.469 115.700 0.018 0.000 2.532 334 S HA 0.439 4.909 4.470 0.000 0.000 0.318 334 S C 1.032 175.672 174.600 0.068 0.000 1.083 334 S CA -0.031 58.231 58.200 0.105 0.000 1.131 334 S CB 0.152 63.504 63.200 0.253 0.000 0.973 334 S HN 1.028 nan 8.310 nan 0.000 0.468 335 T N 2.377 116.983 114.554 0.087 0.000 3.160 335 T HA 0.097 4.448 4.350 0.000 0.000 0.257 335 T C 1.319 176.070 174.700 0.085 0.000 1.147 335 T CA 0.369 62.498 62.100 0.049 0.000 1.064 335 T CB -0.212 68.695 68.868 0.066 0.000 0.949 335 T HN 0.611 nan 8.240 nan 0.000 0.526 336 K N 1.833 122.278 120.400 0.075 0.000 2.283 336 K HA -0.043 4.278 4.320 0.000 0.000 0.202 336 K C 2.630 179.250 176.600 0.034 0.000 1.048 336 K CA 1.190 57.508 56.287 0.051 0.000 0.948 336 K CB -0.219 32.266 32.500 -0.025 0.000 0.742 336 K HN 0.606 nan 8.250 nan 0.000 0.458 337 S N 0.881 116.587 115.700 0.010 0.000 2.420 337 S HA -0.175 4.295 4.470 0.000 0.000 0.237 337 S C 1.875 176.404 174.600 -0.118 0.000 1.023 337 S CA 1.253 59.424 58.200 -0.048 0.000 0.991 337 S CB -0.250 62.905 63.200 -0.076 0.000 0.792 337 S HN 0.270 nan 8.310 nan 0.000 0.488 338 M N 1.026 120.585 119.600 -0.068 0.000 2.800 338 M HA 0.102 4.583 4.480 0.000 0.000 0.257 338 M C 2.472 178.778 176.300 0.011 0.000 1.309 338 M CA 1.248 56.510 55.300 -0.064 0.000 1.202 338 M CB -0.483 32.072 32.600 -0.076 0.000 1.273 338 M HN 0.521 nan 8.290 nan 0.000 0.528 339 T N -1.731 112.859 114.554 0.060 0.000 3.051 339 T HA 0.473 4.824 4.350 0.000 0.000 0.255 339 T C 1.113 175.860 174.700 0.078 0.000 1.085 339 T CA 0.529 62.680 62.100 0.085 0.000 1.109 339 T CB -0.043 68.909 68.868 0.141 0.000 0.921 339 T HN 0.581 nan 8.240 nan 0.000 0.488 340 G N 1.166 110.017 108.800 0.084 0.000 2.698 340 G HA2 -0.114 3.846 3.960 0.000 0.000 0.225 340 G HA3 -0.114 3.846 3.960 0.000 0.000 0.225 340 G C -0.875 174.111 174.900 0.143 0.000 1.345 340 G CA -0.317 44.852 45.100 0.116 0.000 0.871 340 G HN 0.845 nan 8.290 nan 0.000 0.540 341 H N 0.485 119.571 119.070 0.027 0.000 2.690 341 H HA 0.578 5.134 4.556 0.000 0.000 0.289 341 H C 1.165 176.436 175.328 -0.095 0.000 1.089 341 H CA -1.042 54.944 56.048 -0.104 0.000 1.299 341 H CB 0.678 30.251 29.762 -0.315 0.000 1.405 341 H HN 0.357 nan 8.280 nan 0.000 0.463 342 L N 6.298 127.582 121.223 0.102 0.000 2.627 342 L HA 0.069 4.409 4.340 0.000 0.000 0.233 342 L C 1.497 178.290 176.870 -0.128 0.000 1.144 342 L CA 0.518 55.347 54.840 -0.019 0.000 0.892 342 L CB -1.128 40.950 42.059 0.031 0.000 1.039 342 L HN 0.771 nan 8.230 nan 0.000 0.442 343 L N -1.326 119.651 121.223 -0.409 0.000 4.932 343 L HA -0.429 3.911 4.340 0.000 0.000 0.053 343 L C 1.996 178.844 176.870 -0.037 0.000 3.391 343 L CA 1.437 56.047 54.840 -0.383 0.000 1.344 343 L CB -1.808 40.061 42.059 -0.316 0.000 3.088 343 L HN 0.277 nan 8.230 nan 0.000 0.942 344 G N -1.355 107.436 108.800 -0.015 0.000 2.418 344 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 344 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 344 G C 1.387 176.318 174.900 0.051 0.000 1.158 344 G CA 1.593 46.712 45.100 0.033 0.000 0.771 344 G HN 0.862 nan 8.290 nan 0.000 0.545 345 A N -0.355 122.490 122.820 0.041 0.000 2.014 345 A HA 0.080 4.400 4.320 0.000 0.000 0.218 345 A C 2.380 179.979 177.584 0.027 0.000 1.163 345 A CA 2.128 54.185 52.037 0.034 0.000 0.652 345 A CB -0.802 18.216 19.000 0.029 0.000 0.808 345 A HN 0.312 nan 8.150 nan 0.000 0.449 346 T N -0.422 114.170 114.554 0.063 0.000 2.759 346 T HA -0.086 4.264 4.350 0.000 0.000 0.269 346 T C 1.835 176.583 174.700 0.080 0.000 1.042 346 T CA 1.979 64.132 62.100 0.089 0.000 1.140 346 T CB -0.467 68.516 68.868 0.191 0.000 0.864 346 T HN 0.533 nan 8.240 nan 0.000 0.455 347 G N -0.128 108.732 108.800 0.099 0.000 2.422 347 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 347 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 347 G C 1.639 176.566 174.900 0.046 0.000 1.146 347 G CA 0.973 46.130 45.100 0.096 0.000 0.769 347 G HN 0.582 nan 8.290 nan 0.000 0.547 348 G N 0.942 109.746 108.800 0.007 0.000 2.394 348 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 348 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 348 G C 1.650 176.459 174.900 -0.152 0.000 1.176 348 G CA 0.598 45.671 45.100 -0.046 0.000 0.786 348 G HN 0.275 nan 8.290 nan 0.000 0.533 349 I N 1.218 121.673 120.570 -0.192 0.000 2.264 349 I HA -0.115 4.056 4.170 0.000 0.000 0.248 349 I C 2.506 178.274 176.117 -0.581 0.000 1.111 349 I CA 1.292 62.343 61.300 -0.414 0.000 1.382 349 I CB -0.777 37.026 38.000 -0.329 0.000 1.060 349 I HN 0.350 nan 8.210 nan 0.000 0.418 350 E N 0.409 120.478 120.200 -0.218 0.000 2.230 350 E HA -0.031 4.319 4.350 0.000 0.000 0.192 350 E C 2.311 178.871 176.600 -0.066 0.000 0.987 350 E CA 0.865 57.249 56.400 -0.026 0.000 0.841 350 E CB -0.011 29.765 29.700 0.127 0.000 0.783 350 E HN 0.433 nan 8.360 nan 0.000 0.481 351 A N 1.188 123.947 122.820 -0.102 0.000 1.933 351 A HA -0.165 4.156 4.320 0.000 0.000 0.218 351 A C 2.123 179.417 177.584 -0.484 0.000 1.175 351 A CA 0.956 52.871 52.037 -0.202 0.000 0.628 351 A CB -0.497 18.538 19.000 0.057 0.000 0.814 351 A HN 0.125 nan 8.150 nan 0.000 0.444 352 I N -1.473 118.854 120.570 -0.404 0.000 2.113 352 I HA -0.279 3.891 4.170 0.000 0.000 0.238 352 I C 2.380 178.228 176.117 -0.449 0.000 1.070 352 I CA 1.659 62.670 61.300 -0.482 0.000 1.332 352 I CB -0.525 37.176 38.000 -0.498 0.000 1.044 352 I HN 0.389 nan 8.210 nan 0.000 0.402 353 F N 0.636 120.402 119.950 -0.307 0.000 2.091 353 F HA -0.296 4.232 4.527 0.001 0.000 0.299 353 F C 2.850 178.465 175.800 -0.309 0.000 1.103 353 F CA 1.223 59.057 58.000 -0.277 0.000 1.228 353 F CB -0.443 38.578 39.000 0.035 0.000 0.984 353 F HN 0.046 nan 8.300 nan 0.000 0.477 354 S N 0.110 115.776 115.700 -0.057 0.000 2.356 354 S HA -0.208 4.262 4.470 0.000 0.000 0.223 354 S C 2.226 176.628 174.600 -0.329 0.000 1.032 354 S CA 1.090 59.227 58.200 -0.105 0.000 1.005 354 S CB -0.590 62.448 63.200 -0.269 0.000 0.867 354 S HN 0.404 nan 8.310 nan 0.000 0.449 355 A N 1.196 123.654 122.820 -0.604 0.000 1.898 355 A HA 0.070 4.391 4.320 0.000 0.000 0.216 355 A C 2.078 179.457 177.584 -0.341 0.000 1.181 355 A CA 0.999 52.758 52.037 -0.463 0.000 0.620 355 A CB -0.648 18.050 19.000 -0.503 0.000 0.819 355 A HN 0.451 nan 8.150 nan 0.000 0.442 356 L N -0.413 120.495 121.223 -0.524 0.000 2.201 356 L HA -0.111 4.229 4.340 0.000 0.000 0.212 356 L C 2.651 179.224 176.870 -0.495 0.000 1.105 356 L CA 1.098 55.526 54.840 -0.688 0.000 0.775 356 L CB -0.268 40.919 42.059 -1.454 0.000 0.913 356 L HN 0.304 nan 8.230 nan 0.000 0.440 357 S N -0.065 115.421 115.700 -0.356 0.000 2.406 357 S HA -0.040 4.430 4.470 0.000 0.000 0.228 357 S C 1.926 176.499 174.600 -0.046 0.000 1.020 357 S CA 0.952 59.092 58.200 -0.101 0.000 0.965 357 S CB -0.068 63.024 63.200 -0.180 0.000 0.798 357 S HN 0.308 nan 8.310 nan 0.000 0.488 358 I N 1.171 121.712 120.570 -0.049 0.000 2.353 358 I HA -0.120 4.050 4.170 0.000 0.000 0.248 358 I C 2.487 178.611 176.117 0.012 0.000 1.119 358 I CA 1.004 62.305 61.300 0.002 0.000 1.417 358 I CB -0.187 37.825 38.000 0.020 0.000 1.078 358 I HN 0.215 nan 8.210 nan 0.000 0.421 359 K N 0.884 121.286 120.400 0.004 0.000 2.031 359 K HA -0.170 4.151 4.320 0.000 0.000 0.205 359 K C 1.028 177.662 176.600 0.057 0.000 1.049 359 K CA 1.647 57.957 56.287 0.039 0.000 0.939 359 K CB 0.100 32.640 32.500 0.067 0.000 0.717 359 K HN 0.168 nan 8.250 nan 0.000 0.438 360 D N 0.553 121.005 120.400 0.087 0.000 2.339 360 D HA 0.011 4.651 4.640 0.000 0.000 0.217 360 D C -0.278 176.085 176.300 0.106 0.000 1.050 360 D CA 0.581 54.668 54.000 0.144 0.000 0.856 360 D CB 0.397 41.386 40.800 0.314 0.000 0.922 360 D HN 0.239 nan 8.370 nan 0.000 0.518 361 S N -0.138 115.601 115.700 0.065 0.000 3.491 361 S HA -0.281 4.190 4.470 0.000 0.000 0.371 361 S C 0.200 174.812 174.600 0.020 0.000 0.980 361 S CA 0.653 58.872 58.200 0.031 0.000 1.204 361 S CB -1.987 61.225 63.200 0.020 0.000 0.915 361 S HN 0.374 nan 8.310 nan 0.000 0.482 362 K N 0.211 120.640 120.400 0.048 0.000 2.482 362 K HA 0.606 4.926 4.320 0.000 0.000 0.251 362 K C -0.294 176.280 176.600 -0.044 0.000 0.936 362 K CA -0.769 55.519 56.287 0.002 0.000 0.791 362 K CB 2.496 35.006 32.500 0.016 0.000 1.213 362 K HN 0.292 nan 8.250 nan 0.000 0.428 363 V N 0.012 119.819 119.914 -0.178 0.000 2.427 363 V HA 0.728 4.848 4.120 0.000 0.000 0.286 363 V C 0.172 176.119 176.094 -0.244 0.000 1.034 363 V CA -0.988 61.113 62.300 -0.332 0.000 0.893 363 V CB 1.180 32.759 31.823 -0.408 0.000 0.982 363 V HN 0.838 nan 8.190 nan 0.000 0.452 364 A N 7.053 129.739 122.820 -0.224 0.000 2.445 364 A HA 0.709 5.029 4.320 0.000 0.000 0.242 364 A C -1.890 175.596 177.584 -0.163 0.000 1.075 364 A CA -1.086 50.798 52.037 -0.255 0.000 0.777 364 A CB -0.136 18.674 19.000 -0.317 0.000 1.013 364 A HN 0.860 nan 8.150 nan 0.000 0.493 365 P HA 0.318 nan 4.420 nan 0.000 0.280 365 P C -0.660 176.581 177.300 -0.098 0.000 1.272 365 P CA -0.289 62.741 63.100 -0.118 0.000 0.819 365 P CB 0.830 32.456 31.700 -0.124 0.000 1.122 366 T N 1.522 116.030 114.554 -0.076 0.000 2.910 366 T HA 0.422 4.773 4.350 0.000 0.000 0.323 366 T C 0.680 175.344 174.700 -0.060 0.000 1.091 366 T CA -0.443 61.622 62.100 -0.058 0.000 0.960 366 T CB -0.845 67.991 68.868 -0.054 0.000 1.024 366 T HN 0.311 nan 8.240 nan 0.000 0.509 367 I N 0.015 120.517 120.570 -0.113 0.000 2.882 367 I HA 0.321 4.491 4.170 0.000 0.000 0.286 367 I C 0.655 176.726 176.117 -0.076 0.000 1.139 367 I CA -0.259 60.954 61.300 -0.145 0.000 1.379 367 I CB -0.016 37.815 38.000 -0.282 0.000 1.410 367 I HN 0.844 nan 8.210 nan 0.000 0.594 368 H N 1.244 120.317 119.070 0.006 0.000 3.022 368 H HA -0.137 4.419 4.556 0.000 0.000 0.258 368 H C 0.611 175.953 175.328 0.022 0.000 1.212 368 H CA 0.181 56.238 56.048 0.015 0.000 1.126 368 H CB -1.397 28.380 29.762 0.024 0.000 1.267 368 H HN 0.848 nan 8.280 nan 0.000 0.345 369 A N 1.159 124.051 122.820 0.119 0.000 2.958 369 A HA 0.318 4.638 4.320 0.000 0.000 0.247 369 A C 1.592 179.211 177.584 0.058 0.000 1.679 369 A CA 0.415 52.497 52.037 0.075 0.000 1.345 369 A CB -0.427 18.593 19.000 0.032 0.000 1.013 369 A HN 0.254 nan 8.150 nan 0.000 0.641 370 V N 0.321 120.274 119.914 0.064 0.000 2.255 370 V HA -0.092 4.028 4.120 0.000 0.000 0.243 370 V C 1.660 177.772 176.094 0.030 0.000 1.038 370 V CA 2.291 64.613 62.300 0.037 0.000 1.008 370 V CB -0.395 31.442 31.823 0.023 0.000 0.645 370 V HN 0.795 nan 8.190 nan 0.000 0.449 371 T N -0.116 114.460 114.554 0.037 0.000 3.149 371 T HA 0.363 4.713 4.350 0.000 0.000 0.373 371 T C -2.700 172.023 174.700 0.040 0.000 1.364 371 T CA -1.996 60.122 62.100 0.031 0.000 1.110 371 T CB 0.951 69.834 68.868 0.026 0.000 1.127 371 T HN 0.215 nan 8.240 nan 0.000 0.576 372 P HA 0.123 nan 4.420 nan 0.000 0.260 372 P C -0.332 176.992 177.300 0.040 0.000 1.207 372 P CA 0.041 63.164 63.100 0.039 0.000 0.780 372 P CB 0.348 32.063 31.700 0.025 0.000 0.789 373 D N 5.586 126.019 120.400 0.054 0.000 2.371 373 D HA 0.091 4.731 4.640 0.000 0.000 0.256 373 D C -1.257 175.069 176.300 0.043 0.000 1.193 373 D CA -1.968 52.060 54.000 0.047 0.000 0.881 373 D CB 0.591 41.424 40.800 0.055 0.000 1.143 373 D HN 0.156 nan 8.370 nan 0.000 0.473 374 P HA -0.130 nan 4.420 nan 0.000 0.221 374 P C 0.636 177.952 177.300 0.027 0.000 1.145 374 P CA 0.984 64.099 63.100 0.024 0.000 0.795 374 P CB 0.251 31.962 31.700 0.017 0.000 0.775 375 E N -1.436 118.782 120.200 0.031 0.000 2.158 375 E HA -0.035 4.315 4.350 0.000 0.000 0.191 375 E C 0.175 176.805 176.600 0.051 0.000 0.982 375 E CA 0.648 57.067 56.400 0.032 0.000 0.823 375 E CB -0.179 29.535 29.700 0.023 0.000 0.766 375 E HN 0.210 nan 8.360 nan 0.000 0.468 376 C N 3.724 123.070 119.300 0.077 0.000 2.138 376 C HA 0.137 4.597 4.460 0.000 0.000 0.398 376 C C 0.352 175.401 174.990 0.099 0.000 1.029 376 C CA -1.041 58.060 59.018 0.138 0.000 1.426 376 C CB -1.300 26.587 27.740 0.245 0.000 1.652 376 C HN 0.268 nan 8.230 nan 0.000 0.486 377 D N 1.719 122.152 120.400 0.055 0.000 3.179 377 D HA 0.202 4.842 4.640 0.000 0.000 0.267 377 D C -0.004 176.289 176.300 -0.012 0.000 1.348 377 D CA -0.003 54.007 54.000 0.017 0.000 0.897 377 D CB 0.200 41.005 40.800 0.009 0.000 1.062 377 D HN 0.436 nan 8.370 nan 0.000 0.494 378 L N -0.350 120.853 121.223 -0.033 0.000 2.334 378 L HA 0.269 4.609 4.340 0.000 0.000 0.270 378 L C 0.533 177.329 176.870 -0.124 0.000 1.018 378 L CA -1.051 53.735 54.840 -0.090 0.000 0.811 378 L CB 1.669 43.654 42.059 -0.124 0.000 1.271 378 L HN -0.084 nan 8.230 nan 0.000 0.443 379 D N 2.397 122.728 120.400 -0.116 0.000 2.429 379 D HA 0.057 4.697 4.640 0.000 0.000 0.253 379 D C 0.880 177.093 176.300 -0.145 0.000 1.294 379 D CA 0.146 54.086 54.000 -0.100 0.000 1.063 379 D CB 0.336 41.099 40.800 -0.062 0.000 1.096 379 D HN 0.420 nan 8.370 nan 0.000 0.516 380 I N -0.191 120.271 120.570 -0.180 0.000 3.812 380 I HA 0.066 4.236 4.170 0.000 0.000 0.320 380 I C 0.336 176.368 176.117 -0.141 0.000 1.276 380 I CA -0.481 60.669 61.300 -0.251 0.000 1.164 380 I CB 0.145 37.919 38.000 -0.377 0.000 1.009 380 I HN -0.088 nan 8.210 nan 0.000 0.431 381 V N 0.552 120.414 119.914 -0.086 0.000 6.016 381 V HA -0.179 3.941 4.120 0.000 0.000 0.265 381 V C -2.224 173.829 176.094 -0.067 0.000 0.621 381 V CA -0.086 62.176 62.300 -0.062 0.000 0.592 381 V CB -2.024 29.773 31.823 -0.044 0.000 0.298 381 V HN 0.476 nan 8.190 nan 0.000 0.615 382 P HA 0.157 nan 4.420 nan 0.000 0.263 382 P C 1.155 178.431 177.300 -0.041 0.000 1.195 382 P CA 0.661 63.735 63.100 -0.043 0.000 0.762 382 P CB 0.316 31.999 31.700 -0.029 0.000 0.799 383 N N -0.009 118.670 118.700 -0.036 0.000 2.844 383 N HA -0.283 4.457 4.740 0.000 0.000 0.230 383 N C 0.224 175.699 175.510 -0.059 0.000 0.821 383 N CA 1.784 54.813 53.050 -0.036 0.000 1.228 383 N CB -0.673 37.810 38.487 -0.007 0.000 0.992 383 N HN 0.613 nan 8.380 nan 0.000 0.622 384 E N 0.227 120.388 120.200 -0.066 0.000 2.224 384 E HA 0.586 4.937 4.350 0.000 0.000 0.265 384 E C -0.818 175.722 176.600 -0.099 0.000 0.878 384 E CA -0.395 55.958 56.400 -0.079 0.000 0.759 384 E CB 1.581 31.244 29.700 -0.061 0.000 1.164 384 E HN 0.279 nan 8.360 nan 0.000 0.414 385 A N 4.070 126.811 122.820 -0.131 0.000 2.546 385 A HA 0.087 4.407 4.320 0.000 0.000 0.243 385 A C -0.136 177.371 177.584 -0.127 0.000 1.063 385 A CA 0.387 52.328 52.037 -0.160 0.000 0.757 385 A CB 0.310 19.174 19.000 -0.226 0.000 0.991 385 A HN 0.670 nan 8.150 nan 0.000 0.503 386 Q N 1.049 120.778 119.800 -0.119 0.000 2.297 386 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 386 Q C -0.994 174.952 176.000 -0.091 0.000 1.045 386 Q CA -0.972 54.777 55.803 -0.090 0.000 0.861 386 Q CB 1.576 30.272 28.738 -0.069 0.000 1.344 386 Q HN 0.745 nan 8.270 nan 0.000 0.452 387 D N 0.917 121.277 120.400 -0.066 0.000 2.313 387 D HA 0.531 5.172 4.640 0.000 0.000 0.247 387 D C -0.913 175.361 176.300 -0.043 0.000 1.094 387 D CA -0.081 53.888 54.000 -0.051 0.000 0.925 387 D CB 1.389 42.166 40.800 -0.037 0.000 1.188 387 D HN 0.178 nan 8.370 nan 0.000 0.430 388 L N 1.374 122.577 121.223 -0.033 0.000 2.902 388 L HA 0.099 4.439 4.340 0.000 0.000 0.261 388 L C -1.328 175.537 176.870 -0.007 0.000 0.928 388 L CA -0.576 54.251 54.840 -0.021 0.000 1.024 388 L CB 1.814 43.855 42.059 -0.029 0.000 1.629 388 L HN 0.222 nan 8.230 nan 0.000 0.478 389 D N 5.456 125.859 120.400 0.005 0.000 2.343 389 D HA 0.339 4.979 4.640 0.000 0.000 0.255 389 D C -0.763 175.556 176.300 0.032 0.000 1.187 389 D CA 0.165 54.173 54.000 0.014 0.000 0.875 389 D CB 0.750 41.556 40.800 0.011 0.000 1.136 389 D HN 0.537 nan 8.370 nan 0.000 0.469 390 I N 2.754 123.345 120.570 0.036 0.000 2.509 390 I HA 0.134 4.304 4.170 0.000 0.000 0.293 390 I C 1.152 177.294 176.117 0.042 0.000 1.020 390 I CA -0.558 60.783 61.300 0.069 0.000 1.088 390 I CB 2.332 40.387 38.000 0.091 0.000 1.267 390 I HN 0.310 nan 8.210 nan 0.000 0.430 391 T N 2.635 117.219 114.554 0.051 0.000 3.026 391 T HA 0.216 4.566 4.350 0.000 0.000 0.245 391 T C -0.373 174.186 174.700 -0.234 0.000 1.004 391 T CA 0.621 62.669 62.100 -0.088 0.000 1.069 391 T CB 0.120 68.957 68.868 -0.053 0.000 1.005 391 T HN 0.304 nan 8.240 nan 0.000 0.472 392 Y N 0.863 121.233 120.300 0.118 0.000 2.406 392 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 392 Y C -0.293 175.718 175.900 0.185 0.000 0.975 392 Y CA -1.387 56.797 58.100 0.140 0.000 1.056 392 Y CB 1.636 40.165 38.460 0.115 0.000 1.210 392 Y HN 0.129 nan 8.280 nan 0.000 0.448 393 A N 4.601 127.650 122.820 0.381 0.000 2.350 393 A HA 0.857 5.177 4.320 0.000 0.000 0.324 393 A C -0.921 176.886 177.584 0.373 0.000 1.118 393 A CA -0.800 51.461 52.037 0.373 0.000 0.783 393 A CB 1.277 20.513 19.000 0.393 0.000 1.236 393 A HN 0.785 nan 8.150 nan 0.000 0.457 394 M N 1.226 120.966 119.600 0.234 0.000 2.508 394 M HA 0.503 4.983 4.480 0.000 0.000 0.327 394 M C -0.342 176.055 176.300 0.161 0.000 1.160 394 M CA -0.392 55.025 55.300 0.194 0.000 0.980 394 M CB 2.187 34.883 32.600 0.159 0.000 1.693 394 M HN 0.684 nan 8.290 nan 0.000 0.452 395 S N 2.240 118.070 115.700 0.217 0.000 2.647 395 S HA 0.521 4.991 4.470 0.000 0.000 0.300 395 S C -1.211 173.476 174.600 0.146 0.000 1.129 395 S CA -0.785 57.532 58.200 0.194 0.000 1.029 395 S CB 0.767 64.165 63.200 0.330 0.000 1.007 395 S HN 0.694 nan 8.310 nan 0.000 0.484 396 N N 1.942 120.713 118.700 0.118 0.000 2.443 396 N HA 0.566 5.306 4.740 0.000 0.000 0.295 396 N C -1.300 174.262 175.510 0.087 0.000 1.076 396 N CA -0.319 52.786 53.050 0.091 0.000 0.919 396 N CB 1.805 40.345 38.487 0.087 0.000 1.176 396 N HN 0.413 nan 8.380 nan 0.000 0.487 397 S N 1.535 117.214 115.700 -0.034 0.000 2.775 397 S HA 0.472 4.942 4.470 0.000 0.000 0.277 397 S C -0.923 173.422 174.600 -0.424 0.000 1.156 397 S CA -0.588 57.469 58.200 -0.237 0.000 1.081 397 S CB 0.227 63.424 63.200 -0.005 0.000 1.054 397 S HN 0.313 nan 8.310 nan 0.000 0.482 398 L N 2.979 123.638 121.223 -0.940 0.000 2.417 398 L HA 0.721 5.062 4.340 0.000 0.000 0.259 398 L C 0.505 177.102 176.870 -0.456 0.000 1.023 398 L CA -0.576 53.976 54.840 -0.480 0.000 0.901 398 L CB 1.176 43.067 42.059 -0.280 0.000 1.227 398 L HN 0.685 nan 8.230 nan 0.000 0.454 399 G N 0.512 109.191 108.800 -0.202 0.000 2.644 399 G HA2 0.681 4.641 3.960 0.000 0.000 0.307 399 G HA3 0.681 4.641 3.960 0.000 0.000 0.307 399 G C -0.595 174.297 174.900 -0.012 0.000 1.250 399 G CA -0.777 44.276 45.100 -0.079 0.000 0.996 399 G HN 0.158 nan 8.290 nan 0.000 0.489 400 F N 0.191 120.253 119.950 0.187 0.000 2.637 400 F HA 0.268 4.795 4.527 0.000 0.000 0.372 400 F C 1.765 177.619 175.800 0.090 0.000 1.107 400 F CA 1.964 60.062 58.000 0.163 0.000 1.325 400 F CB 0.387 39.518 39.000 0.219 0.000 1.016 400 F HN 0.948 nan 8.300 nan 0.000 0.593 401 G N 0.532 109.429 108.800 0.161 0.000 2.195 401 G HA2 0.051 4.011 3.960 0.000 0.000 0.246 401 G HA3 0.051 4.011 3.960 0.000 0.000 0.246 401 G C 0.969 175.604 174.900 -0.442 0.000 0.984 401 G CA 0.227 45.242 45.100 -0.142 0.000 0.633 401 G HN 2.001 nan 8.290 nan 0.000 0.525 402 G N -0.587 108.067 108.800 -0.243 0.000 2.137 402 G HA2 -0.231 3.730 3.960 0.000 0.000 0.237 402 G HA3 -0.231 3.730 3.960 0.000 0.000 0.237 402 G C 0.089 174.866 174.900 -0.205 0.000 1.002 402 G CA 0.675 45.672 45.100 -0.172 0.000 0.702 402 G HN 1.413 nan 8.290 nan 0.000 0.515 403 H N 0.894 119.989 119.070 0.041 0.000 2.690 403 H HA 0.357 4.913 4.556 0.000 0.000 0.314 403 H C 0.126 175.442 175.328 -0.019 0.000 1.069 403 H CA -0.115 55.947 56.048 0.024 0.000 1.436 403 H CB 0.607 30.399 29.762 0.050 0.000 1.462 403 H HN 0.280 nan 8.280 nan 0.000 0.511 404 N N 1.501 120.251 118.700 0.083 0.000 2.314 404 N HA 0.519 5.259 4.740 0.000 0.000 0.294 404 N C -0.830 174.695 175.510 0.026 0.000 1.029 404 N CA -0.554 52.502 53.050 0.011 0.000 0.845 404 N CB 2.726 41.200 38.487 -0.022 0.000 1.321 404 N HN 0.647 nan 8.380 nan 0.000 0.481 405 A N 1.435 124.273 122.820 0.029 0.000 2.398 405 A HA 0.696 5.017 4.320 0.000 0.000 0.301 405 A C -1.027 176.612 177.584 0.092 0.000 1.041 405 A CA -0.561 51.532 52.037 0.094 0.000 0.711 405 A CB 1.178 20.288 19.000 0.184 0.000 1.240 405 A HN 0.332 nan 8.150 nan 0.000 0.420 406 V N 3.100 123.077 119.914 0.105 0.000 2.638 406 V HA 0.521 4.641 4.120 0.000 0.000 0.306 406 V C -0.517 175.655 176.094 0.130 0.000 1.052 406 V CA -0.359 61.996 62.300 0.092 0.000 0.885 406 V CB 1.650 33.494 31.823 0.035 0.000 0.999 406 V HN 0.825 nan 8.190 nan 0.000 0.424 407 L N 4.076 125.329 121.223 0.050 0.000 2.334 407 L HA 0.757 5.097 4.340 0.000 0.000 0.273 407 L C -0.817 175.887 176.870 -0.278 0.000 1.013 407 L CA -0.930 53.806 54.840 -0.174 0.000 0.816 407 L CB 2.282 44.104 42.059 -0.395 0.000 1.278 407 L HN 0.374 nan 8.230 nan 0.000 0.431 408 V N 2.323 121.996 119.914 -0.402 0.000 2.409 408 V HA 0.456 4.576 4.120 0.000 0.000 0.291 408 V C -0.565 175.277 176.094 -0.420 0.000 1.020 408 V CA -0.478 61.683 62.300 -0.232 0.000 0.848 408 V CB 1.414 33.216 31.823 -0.035 0.000 0.990 408 V HN 0.371 nan 8.190 nan 0.000 0.430 409 F N 2.972 122.956 119.950 0.056 0.000 2.483 409 F HA 0.724 5.251 4.527 0.001 0.000 0.329 409 F C 0.215 176.052 175.800 0.061 0.000 1.064 409 F CA -0.751 57.261 58.000 0.020 0.000 0.986 409 F CB 1.590 40.593 39.000 0.005 0.000 1.218 409 F HN 0.286 nan 8.300 nan 0.000 0.484 410 K N 1.731 122.235 120.400 0.172 0.000 2.501 410 K HA 0.261 4.581 4.320 0.000 0.000 0.252 410 K C -1.046 175.550 176.600 -0.006 0.000 0.934 410 K CA -0.938 55.325 56.287 -0.039 0.000 0.797 410 K CB 1.892 34.316 32.500 -0.127 0.000 1.270 410 K HN 0.671 nan 8.250 nan 0.000 0.431 411 K N 3.813 124.166 120.400 -0.078 0.000 2.491 411 K HA -0.067 4.253 4.320 0.000 0.000 0.279 411 K C -0.529 176.089 176.600 0.030 0.000 1.026 411 K CA -0.121 56.160 56.287 -0.010 0.000 1.070 411 K CB 0.195 32.660 32.500 -0.058 0.000 0.887 411 K HN 0.431 nan 8.250 nan 0.000 0.481 412 F N 5.569 125.499 119.950 -0.033 0.000 2.571 412 F HA -0.019 4.508 4.527 0.000 0.000 0.384 412 F C 0.880 176.663 175.800 -0.029 0.000 1.058 412 F CA 0.034 58.020 58.000 -0.023 0.000 1.200 412 F CB 0.469 39.463 39.000 -0.011 0.000 1.077 412 F HN 0.729 nan 8.300 nan 0.000 0.558 413 E N 5.493 125.245 120.200 -0.747 0.000 2.040 413 E HA 0.543 4.893 4.350 0.000 0.000 0.205 413 E C 0.084 176.071 176.600 -1.021 0.000 0.936 413 E CA 0.125 56.128 56.400 -0.661 0.000 0.900 413 E CB -0.213 29.274 29.700 -0.356 0.000 0.889 413 E HN 0.611 nan 8.360 nan 0.000 0.503 414 A N 0.000 122.295 122.820 -0.874 0.000 2.254 414 A HA 0.000 4.320 4.320 0.000 0.000 0.244 414 A CA 0.000 51.727 52.037 -0.517 0.000 0.836 414 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 414 A HN 0.000 nan 8.150 nan 0.000 0.486