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 2q6o_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNLIAFLSDV GSADEAHALC KGVMYGVAPA ATIVDITHDV APFDVREGAL DATA SEQUENCE FLADVPHSFP AHTVICATVY PETGTATHTI AVRNEKGQLL VGPNNGLLSF DATA SEQUENCE ALDASPAVEC HEVLSPDVMN QPVTPTWYGK DIVAACAAHL AAGTDLAAVG DATA SEQUENCE PRIDPKQIVR LPYASASEVE GGIRGEVVRI DRAFGNVWTN IPTHLIGSML DATA SEQUENCE QDGERLEVKI EALSDTVLEL PFCKTFGEVD EGQPLLYLNS RGRLALGLNQ DATA SEQUENCE SNFIEKWPVV PGDSITVSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.388 175.328 0.100 0.000 0.993 3 H CA 0.000 56.111 56.048 0.104 0.000 1.023 3 H CB 0.000 29.799 29.762 0.062 0.000 1.292 4 N N 0.973 119.794 118.700 0.201 0.000 2.398 4 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 4 N C -0.332 175.286 175.510 0.180 0.000 1.122 4 N CA 0.014 53.156 53.050 0.154 0.000 0.866 4 N CB 0.696 39.236 38.487 0.089 0.000 0.970 4 N HN 0.134 nan 8.380 nan 0.000 0.462 5 L N 1.593 122.956 121.223 0.233 0.000 2.313 5 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 5 L C -1.175 175.744 176.870 0.083 0.000 1.013 5 L CA -0.462 54.476 54.840 0.164 0.000 0.816 5 L CB 1.055 43.213 42.059 0.165 0.000 1.236 5 L HN -0.066 nan 8.230 nan 0.000 0.419 6 I N 5.223 125.813 120.570 0.035 0.000 2.389 6 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 6 I C -0.201 175.901 176.117 -0.025 0.000 0.999 6 I CA -0.665 60.617 61.300 -0.030 0.000 1.129 6 I CB 1.776 39.713 38.000 -0.106 0.000 1.288 6 I HN 0.749 nan 8.210 nan 0.000 0.444 7 A N 6.805 129.567 122.820 -0.098 0.000 2.304 7 A HA 0.757 5.077 4.320 -0.000 0.000 0.323 7 A C -1.271 176.318 177.584 0.009 0.000 1.195 7 A CA -0.298 51.640 52.037 -0.166 0.000 0.826 7 A CB 0.924 19.504 19.000 -0.701 0.000 1.184 7 A HN 0.531 nan 8.150 nan 0.000 0.496 8 F N 3.113 123.000 119.950 -0.104 0.000 2.536 8 F HA 0.668 5.195 4.527 -0.000 0.000 0.322 8 F C -1.142 174.597 175.800 -0.102 0.000 1.144 8 F CA -1.497 56.488 58.000 -0.026 0.000 0.924 8 F CB 1.542 40.596 39.000 0.089 0.000 1.181 8 F HN 0.609 nan 8.300 nan 0.000 0.438 9 L N 5.547 126.624 121.223 -0.243 0.000 2.371 9 L HA 0.921 5.261 4.340 -0.000 0.000 0.262 9 L C -1.091 175.551 176.870 -0.380 0.000 1.006 9 L CA -0.134 54.449 54.840 -0.428 0.000 0.818 9 L CB 2.113 44.086 42.059 -0.143 0.000 1.354 9 L HN 0.761 nan 8.230 nan 0.000 0.415 10 S N 0.283 115.782 115.700 -0.335 0.000 2.703 10 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 10 S C -1.037 173.545 174.600 -0.030 0.000 1.178 10 S CA -0.034 58.124 58.200 -0.069 0.000 0.838 10 S CB 1.276 64.529 63.200 0.089 0.000 1.178 10 S HN 0.767 nan 8.310 nan 0.000 0.494 11 D N 0.304 120.712 120.400 0.014 0.000 2.440 11 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 11 D C 1.543 177.822 176.300 -0.034 0.000 1.150 11 D CA 0.431 54.410 54.000 -0.035 0.000 0.832 11 D CB -0.120 40.630 40.800 -0.085 0.000 0.992 11 D HN 0.692 nan 8.370 nan 0.000 0.502 12 V N -2.472 117.462 119.914 0.035 0.000 3.573 12 V HA 0.427 4.547 4.120 -0.000 0.000 0.270 12 V C 1.093 177.178 176.094 -0.015 0.000 1.221 12 V CA 0.565 62.866 62.300 0.002 0.000 1.163 12 V CB -1.191 30.662 31.823 0.049 0.000 0.847 12 V HN 0.448 nan 8.190 nan 0.000 0.468 13 G N 0.768 109.563 108.800 -0.009 0.000 2.758 13 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 13 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 13 G C 0.180 174.977 174.900 -0.171 0.000 1.389 13 G CA 0.247 45.313 45.100 -0.057 0.000 0.845 13 G HN 1.687 nan 8.290 nan 0.000 0.572 14 S N -0.796 114.769 115.700 -0.225 0.000 2.593 14 S HA 0.577 5.047 4.470 -0.000 0.000 0.236 14 S C 1.740 176.230 174.600 -0.183 0.000 0.991 14 S CA 0.876 58.788 58.200 -0.480 0.000 0.963 14 S CB 0.888 63.867 63.200 -0.368 0.000 0.865 14 S HN 2.165 nan 8.310 nan 0.000 0.488 15 A N 1.374 124.152 122.820 -0.070 0.000 2.267 15 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 15 A C 0.679 178.284 177.584 0.035 0.000 1.192 15 A CA 0.425 52.457 52.037 -0.010 0.000 0.851 15 A CB -0.144 18.843 19.000 -0.021 0.000 0.881 15 A HN 0.730 nan 8.150 nan 0.000 0.494 16 D N -1.969 118.476 120.400 0.074 0.000 2.758 16 D HA 0.174 4.814 4.640 -0.000 0.000 0.279 16 D C 0.705 177.113 176.300 0.180 0.000 1.111 16 D CA 0.070 54.129 54.000 0.098 0.000 1.109 16 D CB 0.081 40.910 40.800 0.048 0.000 1.428 16 D HN -0.058 nan 8.370 nan 0.000 0.586 17 E N -0.009 120.261 120.200 0.116 0.000 2.482 17 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 17 E C 1.519 178.164 176.600 0.075 0.000 1.047 17 E CA 0.730 57.173 56.400 0.072 0.000 0.869 17 E CB -0.395 29.339 29.700 0.056 0.000 0.836 17 E HN 0.455 nan 8.360 nan 0.000 0.520 18 A N 3.216 126.142 122.820 0.176 0.000 1.851 18 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 18 A C 2.255 180.048 177.584 0.348 0.000 1.195 18 A CA 1.996 54.212 52.037 0.299 0.000 0.622 18 A CB -1.383 17.692 19.000 0.125 0.000 0.831 18 A HN 0.640 nan 8.150 nan 0.000 0.444 19 H N -0.818 118.325 119.070 0.122 0.000 2.489 19 H HA 0.108 4.664 4.556 -0.000 0.000 0.293 19 H C 1.918 177.320 175.328 0.125 0.000 1.066 19 H CA 1.554 57.604 56.048 0.004 0.000 1.305 19 H CB -0.748 28.648 29.762 -0.611 0.000 1.386 19 H HN 0.413 nan 8.280 nan 0.000 0.551 20 A N 1.895 124.332 122.820 -0.638 0.000 1.975 20 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 20 A C 2.817 180.346 177.584 -0.092 0.000 1.170 20 A CA 0.410 52.229 52.037 -0.362 0.000 0.656 20 A CB -0.608 18.171 19.000 -0.370 0.000 0.821 20 A HN 0.320 nan 8.150 nan 0.000 0.449 21 L N -0.484 120.725 121.223 -0.023 0.000 2.013 21 L HA -0.322 4.018 4.340 -0.000 0.000 0.212 21 L C 2.725 179.539 176.870 -0.093 0.000 1.073 21 L CA 1.631 56.466 54.840 -0.008 0.000 0.753 21 L CB -0.961 41.147 42.059 0.082 0.000 0.890 21 L HN 0.484 nan 8.230 nan 0.000 0.432 22 C N -0.099 119.155 119.300 -0.077 0.000 2.432 22 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 22 C C 2.801 177.653 174.990 -0.231 0.000 1.249 22 C CA 0.619 59.537 59.018 -0.166 0.000 1.725 22 C CB -0.713 27.079 27.740 0.086 0.000 2.028 22 C HN 0.446 nan 8.230 nan 0.000 0.477 23 K N 0.628 120.938 120.400 -0.150 0.000 2.074 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 23 K C 2.231 178.758 176.600 -0.122 0.000 1.048 23 K CA 1.783 57.938 56.287 -0.220 0.000 0.926 23 K CB -0.630 31.845 32.500 -0.042 0.000 0.713 23 K HN 0.617 nan 8.250 nan 0.000 0.444 24 G N 1.285 110.090 108.800 0.009 0.000 2.459 24 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 24 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 24 G C 1.617 176.512 174.900 -0.007 0.000 1.183 24 G CA 0.936 46.080 45.100 0.074 0.000 0.776 24 G HN 0.115 nan 8.290 nan 0.000 0.552 25 V N 1.026 120.879 119.914 -0.101 0.000 2.324 25 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 25 V C 2.929 178.916 176.094 -0.178 0.000 1.060 25 V CA 2.255 64.470 62.300 -0.142 0.000 1.042 25 V CB -0.403 31.303 31.823 -0.194 0.000 0.650 25 V HN 0.402 nan 8.190 nan 0.000 0.450 26 M N -1.854 117.593 119.600 -0.256 0.000 2.099 26 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 26 M C 2.317 178.469 176.300 -0.246 0.000 1.067 26 M CA 2.021 57.127 55.300 -0.323 0.000 1.124 26 M CB -0.547 31.773 32.600 -0.467 0.000 1.353 26 M HN 0.297 nan 8.290 nan 0.000 0.410 27 Y N 0.551 120.776 120.300 -0.125 0.000 2.207 27 Y HA -0.146 4.404 4.550 0.000 0.000 0.287 27 Y C 2.629 178.477 175.900 -0.087 0.000 1.156 27 Y CA 1.497 59.543 58.100 -0.089 0.000 1.182 27 Y CB -1.507 36.914 38.460 -0.066 0.000 0.979 27 Y HN 0.265 nan 8.280 nan 0.000 0.521 28 G N -1.041 107.799 108.800 0.066 0.000 2.422 28 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 28 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 28 G C 1.794 176.669 174.900 -0.041 0.000 1.146 28 G CA 1.353 46.456 45.100 0.005 0.000 0.769 28 G HN 0.320 nan 8.290 nan 0.000 0.547 29 V N 0.322 120.170 119.914 -0.109 0.000 2.446 29 V HA 0.344 4.464 4.120 -0.000 0.000 0.244 29 V C 1.677 177.684 176.094 -0.145 0.000 1.039 29 V CA 1.545 63.725 62.300 -0.200 0.000 1.045 29 V CB 0.052 31.623 31.823 -0.421 0.000 0.681 29 V HN 0.438 nan 8.190 nan 0.000 0.459 30 A N 0.467 123.225 122.820 -0.103 0.000 3.159 30 A HA 0.525 4.845 4.320 -0.000 0.000 0.330 30 A C -1.440 176.162 177.584 0.031 0.000 1.032 30 A CA -0.900 51.107 52.037 -0.051 0.000 0.841 30 A CB 0.386 19.336 19.000 -0.083 0.000 1.093 30 A HN 0.282 nan 8.150 nan 0.000 0.478 31 P HA -0.138 nan 4.420 nan 0.000 0.220 31 P C 1.330 178.681 177.300 0.086 0.000 1.148 31 P CA 1.602 64.755 63.100 0.088 0.000 0.803 31 P CB 0.298 32.019 31.700 0.035 0.000 0.782 32 A N 0.013 122.868 122.820 0.058 0.000 2.119 32 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 32 A C 1.480 179.110 177.584 0.077 0.000 1.152 32 A CA 0.512 52.582 52.037 0.053 0.000 0.708 32 A CB -0.992 18.027 19.000 0.032 0.000 0.805 32 A HN 0.293 nan 8.150 nan 0.000 0.460 33 A N -0.008 122.865 122.820 0.088 0.000 2.445 33 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 33 A C 0.391 178.066 177.584 0.153 0.000 1.075 33 A CA 0.203 52.292 52.037 0.086 0.000 0.777 33 A CB -0.115 18.888 19.000 0.006 0.000 1.013 33 A HN 0.249 nan 8.150 nan 0.000 0.493 34 T N 2.508 117.139 114.554 0.129 0.000 2.799 34 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 34 T C -0.128 174.630 174.700 0.097 0.000 0.973 34 T CA 0.231 62.423 62.100 0.153 0.000 1.035 34 T CB 0.227 69.184 68.868 0.147 0.000 0.932 34 T HN 0.412 nan 8.240 nan 0.000 0.469 35 I N 2.654 123.285 120.570 0.102 0.000 2.509 35 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 35 I C -0.659 175.544 176.117 0.144 0.000 1.020 35 I CA -1.191 60.132 61.300 0.037 0.000 1.088 35 I CB 2.070 39.972 38.000 -0.163 0.000 1.267 35 I HN 0.268 nan 8.210 nan 0.000 0.430 36 V N 5.267 125.281 119.914 0.167 0.000 2.638 36 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 36 V C -0.978 175.252 176.094 0.227 0.000 1.052 36 V CA -0.472 61.956 62.300 0.212 0.000 0.885 36 V CB 2.252 34.227 31.823 0.254 0.000 0.999 36 V HN 0.626 nan 8.190 nan 0.000 0.424 37 D N 5.567 126.112 120.400 0.243 0.000 2.350 37 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 37 D C 0.989 177.335 176.300 0.075 0.000 1.119 37 D CA 0.162 54.281 54.000 0.199 0.000 0.886 37 D CB 2.154 43.104 40.800 0.250 0.000 1.195 37 D HN 0.482 nan 8.370 nan 0.000 0.437 38 I N 0.418 120.959 120.570 -0.048 0.000 2.201 38 I HA -0.091 4.079 4.170 -0.000 0.000 0.233 38 I C 1.335 177.385 176.117 -0.112 0.000 1.067 38 I CA 0.919 62.188 61.300 -0.052 0.000 1.354 38 I CB 0.202 38.160 38.000 -0.069 0.000 1.108 38 I HN 0.307 nan 8.210 nan 0.000 0.411 39 T N -1.698 112.706 114.554 -0.251 0.000 2.886 39 T HA 0.296 4.646 4.350 -0.000 0.000 0.330 39 T C -0.416 173.970 174.700 -0.523 0.000 1.488 39 T CA -0.592 61.357 62.100 -0.251 0.000 1.054 39 T CB 0.823 69.627 68.868 -0.107 0.000 1.348 39 T HN 0.204 nan 8.240 nan 0.000 0.489 40 H N 1.630 120.627 119.070 -0.122 0.000 2.594 40 H HA 0.252 4.808 4.556 0.000 0.000 0.279 40 H C 0.218 175.485 175.328 -0.102 0.000 1.042 40 H CA -0.093 55.861 56.048 -0.157 0.000 1.177 40 H CB 0.716 30.329 29.762 -0.248 0.000 1.524 40 H HN 0.521 nan 8.280 nan 0.000 0.537 41 D N 1.148 121.543 120.400 -0.008 0.000 2.328 41 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 41 D C 0.684 177.026 176.300 0.069 0.000 1.072 41 D CA 0.019 54.030 54.000 0.018 0.000 0.850 41 D CB 0.877 41.681 40.800 0.006 0.000 0.922 41 D HN 0.013 nan 8.370 nan 0.000 0.516 42 V N 1.845 121.806 119.914 0.078 0.000 2.872 42 V HA -0.052 4.068 4.120 -0.000 0.000 0.302 42 V C 1.118 177.160 176.094 -0.088 0.000 1.166 42 V CA -0.393 61.891 62.300 -0.027 0.000 1.298 42 V CB 0.066 31.825 31.823 -0.105 0.000 0.894 42 V HN 0.208 nan 8.190 nan 0.000 0.509 43 A N 8.378 131.126 122.820 -0.121 0.000 2.531 43 A HA 0.363 4.683 4.320 -0.000 0.000 0.236 43 A C -1.768 175.679 177.584 -0.228 0.000 1.062 43 A CA -0.876 51.075 52.037 -0.143 0.000 0.760 43 A CB -0.430 18.504 19.000 -0.111 0.000 0.995 43 A HN 0.752 nan 8.150 nan 0.000 0.501 44 P HA 0.155 nan 4.420 nan 0.000 0.264 44 P C -0.202 176.622 177.300 -0.793 0.000 1.193 44 P CA 0.377 63.039 63.100 -0.730 0.000 0.763 44 P CB -0.157 30.911 31.700 -1.054 0.000 0.810 45 F N -0.762 119.178 119.950 -0.017 0.000 2.871 45 F HA -0.216 4.311 4.527 -0.000 0.000 0.326 45 F C 0.398 176.182 175.800 -0.027 0.000 0.675 45 F CA 0.403 58.396 58.000 -0.012 0.000 1.188 45 F CB -2.649 36.345 39.000 -0.011 0.000 1.567 45 F HN 0.272 nan 8.300 nan 0.000 0.325 46 D N 1.345 121.749 120.400 0.008 0.000 2.479 46 D HA 0.464 5.104 4.640 -0.000 0.000 0.218 46 D C 0.986 177.250 176.300 -0.060 0.000 1.131 46 D CA 0.121 54.108 54.000 -0.022 0.000 0.916 46 D CB 1.009 41.762 40.800 -0.078 0.000 1.022 46 D HN 0.052 nan 8.370 nan 0.000 0.515 47 V N 4.314 124.211 119.914 -0.029 0.000 2.788 47 V HA -0.040 4.080 4.120 -0.000 0.000 0.251 47 V C 2.479 178.515 176.094 -0.096 0.000 1.068 47 V CA 0.902 63.166 62.300 -0.060 0.000 1.090 47 V CB -0.295 31.500 31.823 -0.046 0.000 0.710 47 V HN 0.459 nan 8.190 nan 0.000 0.467 48 R N 0.286 120.749 120.500 -0.062 0.000 2.115 48 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 48 R C 2.278 178.552 176.300 -0.044 0.000 1.100 48 R CA 1.603 57.688 56.100 -0.025 0.000 0.980 48 R CB -0.021 30.308 30.300 0.049 0.000 0.875 48 R HN 0.670 nan 8.270 nan 0.000 0.445 49 E N -0.661 119.449 120.200 -0.150 0.000 2.047 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 49 E C 1.785 178.028 176.600 -0.594 0.000 0.987 49 E CA 1.368 57.549 56.400 -0.364 0.000 0.799 49 E CB -0.300 29.136 29.700 -0.440 0.000 0.752 49 E HN 0.465 nan 8.360 nan 0.000 0.449 50 G N 0.632 109.187 108.800 -0.408 0.000 2.442 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 50 G C 1.649 176.495 174.900 -0.091 0.000 1.141 50 G CA 0.942 45.883 45.100 -0.265 0.000 0.763 50 G HN 0.428 nan 8.290 nan 0.000 0.554 51 A N 0.578 123.343 122.820 -0.091 0.000 1.902 51 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 51 A C 2.430 180.151 177.584 0.229 0.000 1.181 51 A CA 1.263 53.257 52.037 -0.071 0.000 0.623 51 A CB -0.400 18.366 19.000 -0.391 0.000 0.818 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 L N -1.512 119.912 121.223 0.335 0.000 2.083 52 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 52 L C 2.383 179.527 176.870 0.456 0.000 1.083 52 L CA 0.890 55.990 54.840 0.434 0.000 0.752 52 L CB -0.530 41.734 42.059 0.343 0.000 0.899 52 L HN 0.315 nan 8.230 nan 0.000 0.433 53 F N 0.039 120.081 119.950 0.153 0.000 2.216 53 F HA -0.144 4.383 4.527 0.000 0.000 0.300 53 F C 2.207 178.074 175.800 0.112 0.000 1.085 53 F CA 0.950 59.018 58.000 0.113 0.000 1.326 53 F CB -0.835 38.196 39.000 0.051 0.000 1.027 53 F HN 0.040 nan 8.300 nan 0.000 0.497 54 L N -0.960 120.432 121.223 0.282 0.000 2.558 54 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 54 L C 2.459 179.438 176.870 0.182 0.000 1.128 54 L CA 0.463 55.410 54.840 0.178 0.000 0.868 54 L CB -0.713 41.406 42.059 0.100 0.000 1.006 54 L HN 0.017 nan 8.230 nan 0.000 0.454 55 A N 0.162 123.120 122.820 0.230 0.000 1.908 55 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 55 A C 1.758 179.432 177.584 0.150 0.000 1.181 55 A CA 1.988 54.144 52.037 0.198 0.000 0.627 55 A CB -0.267 18.843 19.000 0.182 0.000 0.818 55 A HN 0.343 nan 8.150 nan 0.000 0.445 56 D N -1.058 119.444 120.400 0.171 0.000 2.349 56 D HA 0.149 4.789 4.640 -0.000 0.000 0.214 56 D C 1.746 178.179 176.300 0.222 0.000 1.063 56 D CA 0.240 54.343 54.000 0.172 0.000 0.847 56 D CB 0.400 41.295 40.800 0.158 0.000 0.933 56 D HN 0.224 nan 8.370 nan 0.000 0.513 57 V N 2.078 122.121 119.914 0.215 0.000 2.307 57 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 57 V C -0.625 175.636 176.094 0.278 0.000 1.045 57 V CA 1.578 64.037 62.300 0.265 0.000 1.024 57 V CB -1.312 30.586 31.823 0.125 0.000 0.651 57 V HN 0.137 nan 8.190 nan 0.000 0.449 58 P HA -0.222 nan 4.420 nan 0.000 0.216 58 P C 1.549 178.969 177.300 0.200 0.000 1.153 58 P CA 2.019 65.222 63.100 0.172 0.000 0.858 58 P CB -0.112 31.662 31.700 0.124 0.000 0.789 59 H N -0.849 118.287 119.070 0.111 0.000 2.363 59 H HA 0.056 4.612 4.556 0.000 0.000 0.301 59 H C 1.912 177.279 175.328 0.065 0.000 1.074 59 H CA 1.926 58.019 56.048 0.075 0.000 1.354 59 H CB -0.392 29.401 29.762 0.051 0.000 1.397 59 H HN -0.104 nan 8.280 nan 0.000 0.516 60 S N -0.589 115.129 115.700 0.030 0.000 2.406 60 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 60 S C 0.000 174.462 174.600 -0.230 0.000 1.020 60 S CA 0.202 58.328 58.200 -0.123 0.000 0.965 60 S CB -0.127 63.066 63.200 -0.013 0.000 0.798 60 S HN 0.213 nan 8.310 nan 0.000 0.488 61 F N 2.436 122.353 119.950 -0.055 0.000 2.375 61 F HA 0.345 4.872 4.527 -0.000 0.000 0.333 61 F C -1.886 173.851 175.800 -0.106 0.000 1.104 61 F CA -2.435 55.523 58.000 -0.070 0.000 1.149 61 F CB 0.446 39.421 39.000 -0.042 0.000 1.190 61 F HN -0.007 nan 8.300 nan 0.000 0.533 62 P HA -0.001 nan 4.420 nan 0.000 0.271 62 P C -0.130 177.123 177.300 -0.078 0.000 1.244 62 P CA -0.004 63.027 63.100 -0.115 0.000 0.793 62 P CB 0.568 32.084 31.700 -0.306 0.000 0.984 63 A N 1.070 123.880 122.820 -0.016 0.000 2.067 63 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 63 A C 1.322 178.927 177.584 0.034 0.000 1.158 63 A CA 1.517 53.579 52.037 0.042 0.000 0.661 63 A CB -1.674 17.362 19.000 0.059 0.000 0.801 63 A HN 0.806 nan 8.150 nan 0.000 0.452 64 H N -1.651 117.411 119.070 -0.013 0.000 2.660 64 H HA 0.447 5.003 4.556 -0.000 0.000 0.310 64 H C -0.427 174.965 175.328 0.106 0.000 1.080 64 H CA 0.335 56.303 56.048 -0.134 0.000 1.145 64 H CB -0.802 28.871 29.762 -0.149 0.000 1.432 64 H HN 0.046 nan 8.280 nan 0.000 0.542 65 T N 1.005 115.630 114.554 0.117 0.000 2.824 65 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 65 T C -0.267 174.529 174.700 0.160 0.000 0.995 65 T CA -0.828 61.332 62.100 0.099 0.000 1.009 65 T CB 2.072 70.968 68.868 0.046 0.000 0.955 65 T HN 0.159 nan 8.240 nan 0.000 0.452 66 V N 4.315 124.268 119.914 0.064 0.000 2.350 66 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 66 V C 0.084 176.140 176.094 -0.064 0.000 1.028 66 V CA -0.706 61.578 62.300 -0.027 0.000 0.860 66 V CB 0.754 32.551 31.823 -0.044 0.000 0.990 66 V HN 0.791 nan 8.190 nan 0.000 0.453 67 I N 4.969 125.496 120.570 -0.072 0.000 2.291 67 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 67 I C 0.163 176.264 176.117 -0.026 0.000 1.050 67 I CA 0.081 61.328 61.300 -0.089 0.000 1.245 67 I CB 0.777 38.725 38.000 -0.087 0.000 1.405 67 I HN 0.639 nan 8.210 nan 0.000 0.478 68 C N 7.120 126.433 119.300 0.023 0.000 2.273 68 C HA 0.870 5.330 4.460 -0.000 0.000 0.328 68 C C 0.302 175.422 174.990 0.218 0.000 1.275 68 C CA -0.136 58.942 59.018 0.099 0.000 1.704 68 C CB -0.534 27.241 27.740 0.058 0.000 2.326 68 C HN 0.848 nan 8.230 nan 0.000 0.517 69 A N 4.345 127.263 122.820 0.163 0.000 2.486 69 A HA 0.813 5.133 4.320 -0.000 0.000 0.300 69 A C -0.472 177.201 177.584 0.149 0.000 1.048 69 A CA -0.281 51.840 52.037 0.141 0.000 0.696 69 A CB 1.839 20.865 19.000 0.044 0.000 1.278 69 A HN 0.858 nan 8.150 nan 0.000 0.405 70 T N 1.482 116.137 114.554 0.168 0.000 3.355 70 T HA 0.514 4.864 4.350 -0.000 0.000 0.324 70 T C -1.833 172.981 174.700 0.190 0.000 0.932 70 T CA -0.133 62.104 62.100 0.229 0.000 1.032 70 T CB 0.355 69.466 68.868 0.406 0.000 1.027 70 T HN 0.926 nan 8.240 nan 0.000 0.456 71 V N 6.762 126.755 119.914 0.132 0.000 2.380 71 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 71 V C -0.950 175.259 176.094 0.192 0.000 1.015 71 V CA -0.637 61.740 62.300 0.128 0.000 0.834 71 V CB 1.350 33.193 31.823 0.034 0.000 1.009 71 V HN 0.922 nan 8.190 nan 0.000 0.428 72 Y N 6.927 127.298 120.300 0.118 0.000 2.569 72 Y HA 0.283 4.833 4.550 0.000 0.000 0.310 72 Y C -1.702 174.253 175.900 0.092 0.000 1.021 72 Y CA -1.531 56.636 58.100 0.113 0.000 1.152 72 Y CB 2.225 40.781 38.460 0.161 0.000 1.140 72 Y HN 0.544 nan 8.280 nan 0.000 0.621 73 P HA -0.106 nan 4.420 nan 0.000 0.230 73 P C 0.196 177.537 177.300 0.069 0.000 1.158 73 P CA 1.075 64.264 63.100 0.148 0.000 0.769 73 P CB 0.333 32.095 31.700 0.104 0.000 0.807 74 E N -0.483 119.830 120.200 0.189 0.000 2.463 74 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 74 E C 0.757 177.347 176.600 -0.016 0.000 1.083 74 E CA 0.065 56.542 56.400 0.128 0.000 0.872 74 E CB -0.983 28.834 29.700 0.195 0.000 0.966 74 E HN 0.092 nan 8.360 nan 0.000 0.491 75 T N -0.097 114.301 114.554 -0.261 0.000 2.928 75 T HA 0.268 4.618 4.350 -0.000 0.000 0.305 75 T C 1.248 175.458 174.700 -0.817 0.000 1.035 75 T CA 1.059 62.650 62.100 -0.848 0.000 1.145 75 T CB 0.248 68.714 68.868 -0.670 0.000 0.963 75 T HN 0.523 nan 8.240 nan 0.000 0.545 76 G N 3.186 111.077 108.800 -1.515 0.000 2.147 76 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 76 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 76 G C 0.276 174.998 174.900 -0.298 0.000 1.005 76 G CA 0.823 45.367 45.100 -0.927 0.000 0.713 76 G HN 1.346 nan 8.290 nan 0.000 0.515 77 T N -4.385 110.064 114.554 -0.174 0.000 2.718 77 T HA 0.796 5.146 4.350 -0.000 0.000 0.267 77 T C 1.652 176.375 174.700 0.040 0.000 0.957 77 T CA 0.439 62.518 62.100 -0.036 0.000 1.025 77 T CB 1.174 70.016 68.868 -0.043 0.000 1.355 77 T HN 1.317 nan 8.240 nan 0.000 0.572 78 A N 0.566 123.376 122.820 -0.017 0.000 2.178 78 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 78 A C 1.560 178.954 177.584 -0.318 0.000 1.157 78 A CA 1.298 53.258 52.037 -0.128 0.000 0.689 78 A CB -1.426 17.517 19.000 -0.095 0.000 0.787 78 A HN 1.051 nan 8.150 nan 0.000 0.465 79 T N 0.914 115.413 114.554 -0.092 0.000 2.743 79 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 79 T C 0.026 174.803 174.700 0.129 0.000 0.908 79 T CA -0.640 61.440 62.100 -0.034 0.000 1.092 79 T CB -0.339 68.564 68.868 0.059 0.000 0.882 79 T HN 0.386 nan 8.240 nan 0.000 0.531 80 H N 3.147 122.333 119.070 0.194 0.000 2.546 80 H HA 0.304 4.860 4.556 -0.000 0.000 0.365 80 H C 0.809 176.239 175.328 0.169 0.000 1.220 80 H CA -0.505 55.664 56.048 0.201 0.000 1.386 80 H CB 0.710 30.537 29.762 0.108 0.000 1.510 80 H HN 0.579 nan 8.280 nan 0.000 0.591 81 T N 3.044 117.801 114.554 0.338 0.000 2.897 81 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 81 T C 0.964 175.730 174.700 0.111 0.000 1.004 81 T CA -0.504 61.705 62.100 0.181 0.000 1.106 81 T CB 0.119 69.114 68.868 0.212 0.000 0.949 81 T HN 0.445 nan 8.240 nan 0.000 0.520 82 I N -0.694 119.911 120.570 0.059 0.000 2.846 82 I HA 0.938 5.108 4.170 -0.000 0.000 0.307 82 I C -0.740 175.396 176.117 0.032 0.000 1.053 82 I CA -1.631 59.697 61.300 0.047 0.000 1.050 82 I CB 2.093 40.115 38.000 0.036 0.000 1.239 82 I HN 0.622 nan 8.210 nan 0.000 0.439 83 A N 4.139 126.984 122.820 0.042 0.000 2.356 83 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 83 A C -1.068 176.540 177.584 0.040 0.000 1.075 83 A CA -0.565 51.483 52.037 0.019 0.000 0.746 83 A CB 1.717 20.712 19.000 -0.008 0.000 1.221 83 A HN 0.560 nan 8.150 nan 0.000 0.443 84 V N 2.192 122.112 119.914 0.010 0.000 2.709 84 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 84 V C 0.019 176.110 176.094 -0.004 0.000 1.062 84 V CA -0.710 61.603 62.300 0.021 0.000 0.901 84 V CB 1.931 33.761 31.823 0.012 0.000 1.003 84 V HN 0.967 nan 8.190 nan 0.000 0.425 85 R N 3.469 123.977 120.500 0.013 0.000 2.265 85 R HA 0.434 4.774 4.340 -0.000 0.000 0.319 85 R C -0.046 176.271 176.300 0.028 0.000 1.006 85 R CA -0.430 55.674 56.100 0.007 0.000 0.880 85 R CB 0.877 31.186 30.300 0.016 0.000 1.077 85 R HN 0.954 nan 8.270 nan 0.000 0.454 86 N N 1.957 120.677 118.700 0.034 0.000 2.448 86 N HA 0.008 4.748 4.740 -0.000 0.000 0.274 86 N C 0.162 175.703 175.510 0.052 0.000 1.239 86 N CA -0.318 52.758 53.050 0.043 0.000 0.982 86 N CB 0.499 39.012 38.487 0.044 0.000 1.199 86 N HN 0.566 nan 8.380 nan 0.000 0.576 87 E N -0.873 119.356 120.200 0.050 0.000 2.265 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 87 E C 1.025 177.659 176.600 0.057 0.000 0.996 87 E CA 0.836 57.265 56.400 0.049 0.000 0.832 87 E CB -0.018 29.707 29.700 0.042 0.000 0.756 87 E HN 0.637 nan 8.360 nan 0.000 0.491 88 K N -0.423 120.016 120.400 0.066 0.000 2.366 88 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 88 K C 1.059 177.710 176.600 0.085 0.000 1.044 88 K CA 0.891 57.221 56.287 0.073 0.000 0.973 88 K CB 0.297 32.845 32.500 0.080 0.000 0.767 88 K HN 0.195 nan 8.250 nan 0.000 0.475 89 G N 0.709 109.569 108.800 0.099 0.000 2.175 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 89 G C -0.378 174.674 174.900 0.253 0.000 0.982 89 G CA 0.141 45.328 45.100 0.145 0.000 0.641 89 G HN 0.420 nan 8.290 nan 0.000 0.527 90 Q N -0.432 119.476 119.800 0.179 0.000 2.417 90 Q HA 0.670 5.010 4.340 -0.000 0.000 0.241 90 Q C 0.522 176.537 176.000 0.024 0.000 1.008 90 Q CA 0.039 55.944 55.803 0.170 0.000 0.901 90 Q CB 0.966 29.767 28.738 0.104 0.000 1.259 90 Q HN 0.453 nan 8.270 nan 0.000 0.489 91 L N 1.754 122.908 121.223 -0.114 0.000 2.330 91 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 91 L C -1.021 175.798 176.870 -0.085 0.000 1.013 91 L CA -0.876 53.864 54.840 -0.168 0.000 0.816 91 L CB 1.031 42.887 42.059 -0.338 0.000 1.287 91 L HN 0.400 nan 8.230 nan 0.000 0.435 92 L N 2.502 123.689 121.223 -0.060 0.000 2.470 92 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 92 L C -0.900 175.953 176.870 -0.027 0.000 0.964 92 L CA -0.354 54.465 54.840 -0.035 0.000 0.839 92 L CB 2.035 44.083 42.059 -0.019 0.000 1.276 92 L HN 0.137 nan 8.230 nan 0.000 0.403 93 V N 1.458 121.362 119.914 -0.016 0.000 2.540 93 V HA 1.026 5.146 4.120 -0.000 0.000 0.302 93 V C 0.298 176.403 176.094 0.017 0.000 1.035 93 V CA -0.259 62.041 62.300 0.001 0.000 0.873 93 V CB 1.405 33.228 31.823 0.001 0.000 0.992 93 V HN 0.930 nan 8.190 nan 0.000 0.428 94 G N 4.704 113.507 108.800 0.005 0.000 2.451 94 G HA2 0.600 4.560 3.960 -0.000 0.000 0.292 94 G HA3 0.600 4.560 3.960 -0.000 0.000 0.292 94 G C -3.483 171.343 174.900 -0.123 0.000 1.427 94 G CA -0.919 44.164 45.100 -0.029 0.000 0.792 94 G HN 0.458 nan 8.290 nan 0.000 0.498 95 P HA 0.111 nan 4.420 nan 0.000 0.269 95 P C -0.479 176.656 177.300 -0.276 0.000 1.209 95 P CA -0.230 62.491 63.100 -0.632 0.000 0.776 95 P CB 0.810 31.713 31.700 -1.329 0.000 0.876 96 N N 2.838 121.444 118.700 -0.156 0.000 3.124 96 N HA -0.012 4.728 4.740 -0.000 0.000 0.284 96 N C 0.102 175.558 175.510 -0.090 0.000 1.209 96 N CA -0.194 52.810 53.050 -0.077 0.000 1.149 96 N CB -1.191 37.296 38.487 0.000 0.000 1.434 96 N HN 0.271 nan 8.380 nan 0.000 0.529 97 N N 0.485 119.109 118.700 -0.126 0.000 2.194 97 N HA 0.207 4.947 4.740 -0.000 0.000 0.231 97 N C 0.907 176.358 175.510 -0.099 0.000 1.247 97 N CA 0.110 53.100 53.050 -0.099 0.000 0.884 97 N CB 0.224 38.648 38.487 -0.105 0.000 1.146 97 N HN 0.238 nan 8.380 nan 0.000 0.516 98 G N 0.475 109.206 108.800 -0.116 0.000 2.194 98 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 98 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 98 G C 0.653 175.425 174.900 -0.214 0.000 0.987 98 G CA 0.309 45.317 45.100 -0.155 0.000 0.635 98 G HN 0.338 nan 8.290 nan 0.000 0.520 99 L N 0.764 121.883 121.223 -0.172 0.000 2.083 99 L HA 0.258 4.598 4.340 -0.000 0.000 0.209 99 L C 2.357 179.121 176.870 -0.177 0.000 1.083 99 L CA 2.358 57.095 54.840 -0.171 0.000 0.752 99 L CB -0.257 41.727 42.059 -0.125 0.000 0.899 99 L HN 0.382 nan 8.230 nan 0.000 0.433 100 L N -0.917 120.219 121.223 -0.144 0.000 2.627 100 L HA -0.001 4.339 4.340 -0.000 0.000 0.233 100 L C 2.136 178.929 176.870 -0.129 0.000 1.144 100 L CA 0.169 54.945 54.840 -0.106 0.000 0.892 100 L CB -0.473 41.548 42.059 -0.063 0.000 1.039 100 L HN 0.212 nan 8.230 nan 0.000 0.442 101 S N 0.242 115.788 115.700 -0.257 0.000 2.370 101 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 101 S C 1.565 176.096 174.600 -0.115 0.000 1.033 101 S CA 1.514 59.548 58.200 -0.275 0.000 1.011 101 S CB -0.220 62.653 63.200 -0.545 0.000 0.852 101 S HN 0.365 nan 8.310 nan 0.000 0.457 102 F N 1.348 121.285 119.950 -0.021 0.000 2.473 102 F HA 0.405 4.932 4.527 -0.000 0.000 0.294 102 F C 2.456 178.239 175.800 -0.028 0.000 1.103 102 F CA -0.437 57.532 58.000 -0.052 0.000 1.442 102 F CB -1.370 37.588 39.000 -0.070 0.000 1.097 102 F HN 0.144 nan 8.300 nan 0.000 0.547 103 A N 0.658 123.557 122.820 0.131 0.000 1.908 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 103 A C 2.209 179.833 177.584 0.066 0.000 1.181 103 A CA 1.554 53.644 52.037 0.088 0.000 0.627 103 A CB -1.114 17.916 19.000 0.050 0.000 0.818 103 A HN 0.398 nan 8.150 nan 0.000 0.445 104 L N -0.825 120.427 121.223 0.048 0.000 2.395 104 L HA -0.072 4.268 4.340 -0.000 0.000 0.218 104 L C 1.558 178.457 176.870 0.047 0.000 1.130 104 L CA 0.590 55.453 54.840 0.039 0.000 0.826 104 L CB -0.451 41.620 42.059 0.019 0.000 0.941 104 L HN 0.261 nan 8.230 nan 0.000 0.451 105 D N 0.618 121.059 120.400 0.068 0.000 2.178 105 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 105 D C 2.142 178.457 176.300 0.025 0.000 0.974 105 D CA 1.345 55.375 54.000 0.049 0.000 0.841 105 D CB 0.255 41.086 40.800 0.052 0.000 0.953 105 D HN 0.287 nan 8.370 nan 0.000 0.478 106 A N -0.745 122.098 122.820 0.038 0.000 2.030 106 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 106 A C 1.102 178.712 177.584 0.043 0.000 1.164 106 A CA 0.406 52.461 52.037 0.031 0.000 0.697 106 A CB 0.420 19.450 19.000 0.050 0.000 0.827 106 A HN 0.078 nan 8.150 nan 0.000 0.457 107 S N 0.364 116.093 115.700 0.049 0.000 2.446 107 S HA 0.484 4.954 4.470 -0.000 0.000 0.230 107 S C -3.183 171.443 174.600 0.042 0.000 1.051 107 S CA -1.339 56.891 58.200 0.050 0.000 1.113 107 S CB 0.822 64.061 63.200 0.066 0.000 1.184 107 S HN 0.010 nan 8.310 nan 0.000 0.435 108 P HA 0.219 nan 4.420 nan 0.000 0.268 108 P C -0.513 176.804 177.300 0.029 0.000 1.208 108 P CA -0.193 62.924 63.100 0.030 0.000 0.777 108 P CB 0.365 32.080 31.700 0.025 0.000 0.875 109 A N 2.261 125.095 122.820 0.025 0.000 2.546 109 A HA 0.128 4.448 4.320 -0.000 0.000 0.243 109 A C 1.188 178.788 177.584 0.025 0.000 1.063 109 A CA 0.166 52.218 52.037 0.024 0.000 0.757 109 A CB -0.550 18.461 19.000 0.019 0.000 0.991 109 A HN 0.411 nan 8.150 nan 0.000 0.503 110 V N 1.876 121.809 119.914 0.031 0.000 3.048 110 V HA 0.189 4.309 4.120 -0.000 0.000 0.241 110 V C 0.797 176.912 176.094 0.035 0.000 1.129 110 V CA 1.484 63.802 62.300 0.032 0.000 1.128 110 V CB -0.306 31.540 31.823 0.037 0.000 0.849 110 V HN 0.937 nan 8.190 nan 0.000 0.475 111 E N -1.087 119.141 120.200 0.048 0.000 2.356 111 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 111 E C -1.924 174.730 176.600 0.091 0.000 0.904 111 E CA -0.419 56.024 56.400 0.071 0.000 0.757 111 E CB 2.521 32.292 29.700 0.119 0.000 1.232 111 E HN 0.220 nan 8.360 nan 0.000 0.442 112 C N 4.133 123.476 119.300 0.071 0.000 2.782 112 C HA 0.612 5.072 4.460 -0.000 0.000 0.328 112 C C -1.585 173.400 174.990 -0.009 0.000 1.145 112 C CA -0.261 58.801 59.018 0.073 0.000 1.358 112 C CB 0.799 28.548 27.740 0.016 0.000 1.841 112 C HN 0.843 nan 8.230 nan 0.000 0.477 113 H N 2.215 121.276 119.070 -0.015 0.000 2.768 113 H HA 0.377 4.933 4.556 0.000 0.000 0.371 113 H C -0.878 174.438 175.328 -0.021 0.000 1.151 113 H CA -0.470 55.566 56.048 -0.021 0.000 1.165 113 H CB 2.093 31.838 29.762 -0.028 0.000 1.722 113 H HN 0.660 nan 8.280 nan 0.000 0.543 114 E N 1.443 121.680 120.200 0.062 0.000 2.301 114 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 114 E C -0.469 176.131 176.600 0.001 0.000 1.030 114 E CA -0.691 55.719 56.400 0.017 0.000 0.852 114 E CB 1.884 31.551 29.700 -0.054 0.000 1.060 114 E HN 0.160 nan 8.360 nan 0.000 0.401 115 V N 5.522 125.435 119.914 -0.003 0.000 2.356 115 V HA 0.045 4.165 4.120 -0.000 0.000 0.258 115 V C 0.706 176.753 176.094 -0.078 0.000 1.065 115 V CA 0.385 62.669 62.300 -0.026 0.000 0.935 115 V CB -0.208 31.610 31.823 -0.008 0.000 1.061 115 V HN 0.685 nan 8.190 nan 0.000 0.484 116 L N 2.610 123.779 121.223 -0.091 0.000 2.902 116 L HA 0.254 4.594 4.340 -0.000 0.000 0.254 116 L C 1.306 178.120 176.870 -0.093 0.000 1.115 116 L CA 0.229 54.999 54.840 -0.117 0.000 0.947 116 L CB 0.536 42.513 42.059 -0.137 0.000 1.369 116 L HN 0.591 nan 8.230 nan 0.000 0.538 117 S N 1.579 117.229 115.700 -0.084 0.000 2.498 117 S HA 0.139 4.609 4.470 -0.000 0.000 0.281 117 S C -1.476 173.064 174.600 -0.099 0.000 1.265 117 S CA -1.080 57.069 58.200 -0.086 0.000 1.071 117 S CB 0.929 64.077 63.200 -0.087 0.000 0.894 117 S HN -0.071 nan 8.310 nan 0.000 0.491 118 P HA -0.076 nan 4.420 nan 0.000 0.218 118 P C 0.439 177.677 177.300 -0.102 0.000 1.146 118 P CA 0.979 64.029 63.100 -0.083 0.000 0.813 118 P CB 0.083 31.746 31.700 -0.061 0.000 0.778 119 D N -1.451 118.870 120.400 -0.132 0.000 2.363 119 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 119 D C 1.376 177.460 176.300 -0.360 0.000 0.994 119 D CA 0.731 54.619 54.000 -0.186 0.000 0.890 119 D CB 0.063 40.759 40.800 -0.173 0.000 0.906 119 D HN 0.189 nan 8.370 nan 0.000 0.530 120 V N -3.055 116.671 119.914 -0.312 0.000 3.380 120 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 120 V C 0.482 176.538 176.094 -0.064 0.000 1.434 120 V CA -0.312 61.747 62.300 -0.402 0.000 1.075 120 V CB -0.343 31.343 31.823 -0.229 0.000 0.954 120 V HN -0.158 nan 8.190 nan 0.000 0.444 121 M N 1.564 121.125 119.600 -0.064 0.000 2.654 121 M HA 0.471 4.951 4.480 -0.000 0.000 0.310 121 M C -0.367 175.937 176.300 0.008 0.000 1.211 121 M CA -0.409 54.874 55.300 -0.029 0.000 0.947 121 M CB 1.519 34.071 32.600 -0.080 0.000 1.647 121 M HN 0.157 nan 8.290 nan 0.000 0.481 122 N N 1.554 120.242 118.700 -0.019 0.000 2.420 122 N HA 0.130 4.870 4.740 -0.000 0.000 0.249 122 N C -1.408 174.085 175.510 -0.029 0.000 1.033 122 N CA -0.124 52.911 53.050 -0.025 0.000 0.944 122 N CB 0.825 39.270 38.487 -0.069 0.000 1.113 122 N HN 0.401 nan 8.380 nan 0.000 0.502 123 Q N 2.610 122.400 119.800 -0.016 0.000 2.235 123 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 123 Q C -2.026 173.972 176.000 -0.004 0.000 0.951 123 Q CA -1.626 54.169 55.803 -0.012 0.000 0.890 123 Q CB 1.096 29.826 28.738 -0.013 0.000 1.279 123 Q HN 0.624 nan 8.270 nan 0.000 0.444 124 P HA 0.151 nan 4.420 nan 0.000 0.276 124 P C -0.459 176.854 177.300 0.022 0.000 1.235 124 P CA -0.310 62.798 63.100 0.013 0.000 0.772 124 P CB 0.636 32.349 31.700 0.022 0.000 0.871 125 V N 3.774 123.701 119.914 0.021 0.000 2.485 125 V HA 0.032 4.152 4.120 -0.000 0.000 0.287 125 V C 0.888 177.055 176.094 0.121 0.000 1.022 125 V CA 0.415 62.742 62.300 0.044 0.000 1.067 125 V CB -0.103 31.715 31.823 -0.008 0.000 0.967 125 V HN 0.639 nan 8.190 nan 0.000 0.479 126 T N 8.414 123.061 114.554 0.154 0.000 2.806 126 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 126 T C -1.614 173.218 174.700 0.220 0.000 0.966 126 T CA -1.097 61.106 62.100 0.171 0.000 1.060 126 T CB 1.556 70.526 68.868 0.171 0.000 0.927 126 T HN 0.466 nan 8.240 nan 0.000 0.485 127 P HA -0.100 nan 4.420 nan 0.000 0.219 127 P C 1.575 178.758 177.300 -0.195 0.000 1.146 127 P CA 0.951 64.041 63.100 -0.016 0.000 0.808 127 P CB -0.040 31.641 31.700 -0.031 0.000 0.779 128 T N -7.710 106.822 114.554 -0.037 0.000 3.107 128 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 128 T C 0.308 175.058 174.700 0.083 0.000 1.096 128 T CA -0.115 61.954 62.100 -0.051 0.000 1.012 128 T CB -0.403 68.442 68.868 -0.039 0.000 0.977 128 T HN 0.032 nan 8.240 nan 0.000 0.527 129 W N 1.352 122.636 121.300 -0.026 0.000 1.290 129 W HA 0.462 5.122 4.660 -0.000 0.000 0.304 129 W C -0.550 176.054 176.519 0.141 0.000 0.858 129 W CA -2.616 54.753 57.345 0.040 0.000 1.894 129 W CB -0.364 29.133 29.460 0.062 0.000 1.934 129 W HN 0.043 nan 8.180 nan 0.000 0.472 130 Y N 0.346 120.682 120.300 0.061 0.000 2.241 130 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 130 Y C 2.399 178.353 175.900 0.090 0.000 1.166 130 Y CA 1.784 59.853 58.100 -0.051 0.000 1.203 130 Y CB -1.346 36.888 38.460 -0.377 0.000 0.977 130 Y HN 0.271 nan 8.280 nan 0.000 0.529 131 G N -0.620 108.440 108.800 0.433 0.000 2.505 131 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 131 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 131 G C 1.867 176.846 174.900 0.132 0.000 1.145 131 G CA 1.409 46.788 45.100 0.464 0.000 0.761 131 G HN 0.395 nan 8.290 nan 0.000 0.571 132 K N -0.382 119.817 120.400 -0.335 0.000 2.121 132 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 132 K C 1.726 178.134 176.600 -0.320 0.000 1.041 132 K CA 0.828 56.750 56.287 -0.608 0.000 0.969 132 K CB 0.156 31.715 32.500 -1.569 0.000 0.799 132 K HN 0.041 nan 8.250 nan 0.000 0.456 133 D N 0.396 120.661 120.400 -0.226 0.000 2.347 133 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 133 D C 1.622 177.865 176.300 -0.094 0.000 0.976 133 D CA 0.801 54.724 54.000 -0.129 0.000 0.884 133 D CB 0.441 41.201 40.800 -0.067 0.000 0.915 133 D HN 0.315 nan 8.370 nan 0.000 0.526 134 I N -0.883 119.648 120.570 -0.066 0.000 3.534 134 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 134 I C 2.137 178.261 176.117 0.011 0.000 1.136 134 I CA 0.121 61.385 61.300 -0.060 0.000 1.475 134 I CB -0.135 37.773 38.000 -0.154 0.000 1.526 134 I HN -0.232 nan 8.210 nan 0.000 0.454 135 V N 1.849 121.817 119.914 0.090 0.000 2.233 135 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 135 V C 2.738 178.843 176.094 0.018 0.000 1.050 135 V CA 2.487 64.851 62.300 0.107 0.000 1.010 135 V CB -1.167 30.792 31.823 0.227 0.000 0.637 135 V HN 0.506 nan 8.190 nan 0.000 0.444 136 A N -0.190 122.609 122.820 -0.034 0.000 1.873 136 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 136 A C 2.436 179.919 177.584 -0.168 0.000 1.186 136 A CA 2.064 53.998 52.037 -0.171 0.000 0.616 136 A CB -0.933 17.900 19.000 -0.279 0.000 0.823 136 A HN 0.585 nan 8.150 nan 0.000 0.442 137 A N -0.867 121.879 122.820 -0.124 0.000 1.873 137 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 137 A C 2.450 180.043 177.584 0.014 0.000 1.193 137 A CA 1.915 53.902 52.037 -0.084 0.000 0.629 137 A CB -1.544 17.444 19.000 -0.019 0.000 0.826 137 A HN 0.845 nan 8.150 nan 0.000 0.447 138 C N -0.765 118.564 119.300 0.048 0.000 2.413 138 C HA 0.032 4.492 4.460 -0.000 0.000 0.276 138 C C 3.181 178.181 174.990 0.017 0.000 1.248 138 C CA 1.366 60.425 59.018 0.068 0.000 1.742 138 C CB -1.418 26.331 27.740 0.014 0.000 2.017 138 C HN 0.677 nan 8.230 nan 0.000 0.481 139 A N 0.122 122.917 122.820 -0.042 0.000 1.930 139 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 139 A C 2.466 179.990 177.584 -0.100 0.000 1.175 139 A CA 2.067 54.059 52.037 -0.074 0.000 0.627 139 A CB -1.090 17.852 19.000 -0.097 0.000 0.815 139 A HN 0.827 nan 8.150 nan 0.000 0.443 140 A N -1.060 121.667 122.820 -0.155 0.000 1.902 140 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 140 A C 2.047 179.522 177.584 -0.182 0.000 1.181 140 A CA 1.592 53.506 52.037 -0.205 0.000 0.623 140 A CB -0.942 17.881 19.000 -0.296 0.000 0.818 140 A HN 0.655 nan 8.150 nan 0.000 0.443 141 H N -0.370 118.654 119.070 -0.076 0.000 2.387 141 H HA -0.043 4.513 4.556 0.000 0.000 0.299 141 H C 2.065 177.362 175.328 -0.052 0.000 1.090 141 H CA 1.674 57.687 56.048 -0.059 0.000 1.332 141 H CB -0.223 29.501 29.762 -0.063 0.000 1.386 141 H HN 0.423 nan 8.280 nan 0.000 0.516 142 L N -0.041 121.208 121.223 0.043 0.000 2.072 142 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 142 L C 2.895 179.772 176.870 0.011 0.000 1.079 142 L CA 0.810 55.647 54.840 -0.005 0.000 0.752 142 L CB -0.429 41.592 42.059 -0.064 0.000 0.906 142 L HN 0.183 nan 8.230 nan 0.000 0.436 143 A N 0.105 122.927 122.820 0.003 0.000 1.940 143 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 143 A C 2.358 179.965 177.584 0.038 0.000 1.176 143 A CA 1.685 53.745 52.037 0.038 0.000 0.631 143 A CB -0.613 18.384 19.000 -0.005 0.000 0.814 143 A HN 0.403 nan 8.150 nan 0.000 0.446 144 A N -2.099 120.728 122.820 0.011 0.000 2.235 144 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 144 A C 1.725 179.332 177.584 0.038 0.000 1.172 144 A CA 1.356 53.403 52.037 0.016 0.000 0.786 144 A CB -0.764 18.233 19.000 -0.005 0.000 0.804 144 A HN 1.862 nan 8.150 nan 0.000 0.479 145 G N -2.122 106.707 108.800 0.048 0.000 2.192 145 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 145 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 145 G C 0.300 175.220 174.900 0.033 0.000 0.999 145 G CA 0.062 45.190 45.100 0.047 0.000 0.659 145 G HN 0.518 nan 8.290 nan 0.000 0.503 146 T N 2.265 116.839 114.554 0.033 0.000 2.928 146 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 146 T C 0.188 174.874 174.700 -0.024 0.000 1.035 146 T CA 0.282 62.385 62.100 0.006 0.000 1.145 146 T CB 0.853 69.730 68.868 0.015 0.000 0.963 146 T HN 0.215 nan 8.240 nan 0.000 0.545 147 D N 1.853 122.228 120.400 -0.042 0.000 2.455 147 D HA 0.036 4.676 4.640 -0.000 0.000 0.241 147 D C 1.207 177.433 176.300 -0.125 0.000 1.138 147 D CA -0.378 53.582 54.000 -0.066 0.000 0.877 147 D CB 0.788 41.551 40.800 -0.063 0.000 1.187 147 D HN 0.308 nan 8.370 nan 0.000 0.451 148 L N 3.529 124.654 121.223 -0.163 0.000 2.079 148 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 148 L C 1.957 178.510 176.870 -0.528 0.000 1.081 148 L CA 1.869 56.540 54.840 -0.282 0.000 0.752 148 L CB -0.438 41.468 42.059 -0.255 0.000 0.896 148 L HN 0.508 nan 8.230 nan 0.000 0.433 149 A N -0.945 121.610 122.820 -0.441 0.000 2.121 149 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 149 A C 2.244 179.718 177.584 -0.183 0.000 1.154 149 A CA 1.154 52.956 52.037 -0.393 0.000 0.679 149 A CB -0.834 18.116 19.000 -0.084 0.000 0.795 149 A HN 0.511 nan 8.150 nan 0.000 0.458 150 A N -0.187 122.536 122.820 -0.162 0.000 2.238 150 A HA 0.256 4.576 4.320 -0.000 0.000 0.208 150 A C 1.917 179.439 177.584 -0.104 0.000 1.177 150 A CA 1.047 53.022 52.037 -0.102 0.000 0.804 150 A CB -0.673 18.272 19.000 -0.092 0.000 0.823 150 A HN 1.052 nan 8.150 nan 0.000 0.482 151 V N -3.916 115.923 119.914 -0.125 0.000 2.951 151 V HA 0.537 4.657 4.120 -0.000 0.000 0.255 151 V C 0.929 176.998 176.094 -0.043 0.000 1.088 151 V CA 0.844 63.090 62.300 -0.091 0.000 1.109 151 V CB -0.777 30.992 31.823 -0.089 0.000 0.724 151 V HN 1.123 nan 8.190 nan 0.000 0.471 152 G N 0.037 108.844 108.800 0.012 0.000 2.359 152 G HA2 0.277 4.237 3.960 -0.000 0.000 0.293 152 G HA3 0.277 4.237 3.960 -0.000 0.000 0.293 152 G C -3.469 171.517 174.900 0.143 0.000 1.300 152 G CA -0.320 44.801 45.100 0.035 0.000 0.888 152 G HN 0.198 nan 8.290 nan 0.000 0.541 153 P HA 0.317 nan 4.420 nan 0.000 0.271 153 P C -0.029 177.186 177.300 -0.142 0.000 1.216 153 P CA -0.197 62.900 63.100 -0.006 0.000 0.771 153 P CB 1.008 32.684 31.700 -0.041 0.000 0.864 154 R N 3.086 123.376 120.500 -0.350 0.000 2.679 154 R HA 0.309 4.649 4.340 -0.000 0.000 0.268 154 R C 0.267 176.399 176.300 -0.281 0.000 1.044 154 R CA 0.064 55.773 56.100 -0.653 0.000 1.105 154 R CB -0.165 29.818 30.300 -0.528 0.000 0.989 154 R HN 0.539 nan 8.270 nan 0.000 0.447 155 I N -0.987 119.450 120.570 -0.223 0.000 2.934 155 I HA 0.444 4.614 4.170 -0.000 0.000 0.306 155 I C -1.049 175.019 176.117 -0.081 0.000 1.110 155 I CA -1.368 59.870 61.300 -0.104 0.000 1.019 155 I CB 2.171 40.141 38.000 -0.051 0.000 1.227 155 I HN 0.376 nan 8.210 nan 0.000 0.434 156 D N 4.245 124.616 120.400 -0.048 0.000 2.382 156 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 156 D C -1.779 174.510 176.300 -0.019 0.000 1.120 156 D CA -1.444 52.537 54.000 -0.031 0.000 0.890 156 D CB 1.202 41.990 40.800 -0.020 0.000 1.201 156 D HN 0.385 nan 8.370 nan 0.000 0.433 157 P HA -0.175 nan 4.420 nan 0.000 0.218 157 P C 1.253 178.553 177.300 -0.000 0.000 1.146 157 P CA 1.531 64.629 63.100 -0.003 0.000 0.813 157 P CB 0.145 31.847 31.700 0.003 0.000 0.778 158 K N -0.141 120.259 120.400 -0.000 0.000 2.365 158 K HA -0.103 4.217 4.320 -0.000 0.000 0.199 158 K C 1.537 178.138 176.600 0.002 0.000 1.045 158 K CA 1.053 57.342 56.287 0.003 0.000 0.962 158 K CB -0.487 32.016 32.500 0.004 0.000 0.759 158 K HN 0.181 nan 8.250 nan 0.000 0.469 159 Q N 0.783 120.583 119.800 0.001 0.000 2.444 159 Q HA 0.176 4.516 4.340 -0.000 0.000 0.206 159 Q C -0.171 175.833 176.000 0.006 0.000 0.948 159 Q CA 0.080 55.886 55.803 0.005 0.000 0.946 159 Q CB 0.062 28.805 28.738 0.008 0.000 1.027 159 Q HN 0.373 nan 8.270 nan 0.000 0.513 160 I N 1.274 121.844 120.570 -0.000 0.000 2.337 160 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 160 I C -0.101 176.007 176.117 -0.015 0.000 1.046 160 I CA -0.536 60.759 61.300 -0.008 0.000 1.324 160 I CB 1.075 39.069 38.000 -0.010 0.000 1.409 160 I HN -0.175 nan 8.210 nan 0.000 0.494 161 V N 7.983 127.882 119.914 -0.024 0.000 2.599 161 V HA 0.089 4.209 4.120 -0.000 0.000 0.300 161 V C 0.503 176.569 176.094 -0.046 0.000 1.034 161 V CA -0.016 62.266 62.300 -0.030 0.000 1.115 161 V CB 0.043 31.843 31.823 -0.038 0.000 0.934 161 V HN 0.597 nan 8.190 nan 0.000 0.485 162 R N 4.935 125.417 120.500 -0.031 0.000 2.637 162 R HA 0.607 4.947 4.340 -0.000 0.000 0.291 162 R C -0.934 175.353 176.300 -0.022 0.000 0.963 162 R CA -0.811 55.267 56.100 -0.036 0.000 0.901 162 R CB 1.775 32.081 30.300 0.010 0.000 1.160 162 R HN 0.557 nan 8.270 nan 0.000 0.457 163 L N 4.103 125.293 121.223 -0.056 0.000 2.289 163 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 163 L C -1.696 175.300 176.870 0.211 0.000 1.049 163 L CA -2.009 52.843 54.840 0.020 0.000 0.804 163 L CB 1.119 43.116 42.059 -0.103 0.000 1.195 163 L HN 0.245 nan 8.230 nan 0.000 0.428 164 P HA 0.022 nan 4.420 nan 0.000 0.268 164 P C -1.480 176.006 177.300 0.310 0.000 1.204 164 P CA 0.118 63.346 63.100 0.213 0.000 0.768 164 P CB 0.529 32.301 31.700 0.120 0.000 0.842 165 Y N 1.914 122.293 120.300 0.132 0.000 2.354 165 Y HA 0.535 5.085 4.550 -0.000 0.000 0.330 165 Y C -0.709 175.190 175.900 -0.000 0.000 1.011 165 Y CA -0.946 57.178 58.100 0.041 0.000 1.099 165 Y CB 1.517 39.920 38.460 -0.095 0.000 1.179 165 Y HN 0.603 nan 8.280 nan 0.000 0.442 166 A N 3.768 126.319 122.820 -0.449 0.000 2.407 166 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 166 A C -0.287 177.073 177.584 -0.374 0.000 1.082 166 A CA -0.196 51.656 52.037 -0.308 0.000 0.785 166 A CB 0.238 19.097 19.000 -0.235 0.000 1.020 166 A HN 0.699 nan 8.150 nan 0.000 0.489 167 S N 0.105 115.725 115.700 -0.133 0.000 2.509 167 S HA 0.626 5.096 4.470 -0.000 0.000 0.297 167 S C 0.358 174.917 174.600 -0.069 0.000 1.118 167 S CA -0.079 58.092 58.200 -0.049 0.000 1.074 167 S CB 1.474 64.691 63.200 0.027 0.000 1.038 167 S HN 1.217 nan 8.310 nan 0.000 0.498 168 A N 2.540 125.323 122.820 -0.062 0.000 2.351 168 A HA 0.669 4.989 4.320 -0.000 0.000 0.257 168 A C 0.385 177.935 177.584 -0.056 0.000 1.087 168 A CA -0.398 51.597 52.037 -0.071 0.000 0.798 168 A CB 0.119 19.067 19.000 -0.087 0.000 1.033 168 A HN 0.904 nan 8.150 nan 0.000 0.488 169 S N 0.785 116.452 115.700 -0.055 0.000 2.667 169 S HA 0.582 5.052 4.470 -0.000 0.000 0.292 169 S C -0.833 173.737 174.600 -0.050 0.000 1.126 169 S CA -0.957 57.217 58.200 -0.044 0.000 0.881 169 S CB 1.042 64.226 63.200 -0.027 0.000 1.132 169 S HN 0.684 nan 8.310 nan 0.000 0.492 170 E N 0.702 120.878 120.200 -0.041 0.000 2.316 170 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 170 E C 0.335 176.916 176.600 -0.030 0.000 1.029 170 E CA -0.616 55.761 56.400 -0.039 0.000 0.871 170 E CB 1.090 30.772 29.700 -0.030 0.000 1.022 170 E HN 0.554 nan 8.360 nan 0.000 0.418 171 V N 0.139 120.034 119.914 -0.032 0.000 5.502 171 V HA 0.271 4.391 4.120 -0.000 0.000 0.283 171 V C 1.306 177.386 176.094 -0.023 0.000 1.523 171 V CA -0.551 61.734 62.300 -0.025 0.000 0.749 171 V CB -0.026 31.782 31.823 -0.026 0.000 1.393 171 V HN 0.658 nan 8.190 nan 0.000 0.425 172 E N 1.231 121.419 120.200 -0.021 0.000 2.039 172 E HA -0.191 4.159 4.350 -0.000 0.000 0.238 172 E C 1.324 177.912 176.600 -0.020 0.000 0.952 172 E CA 2.271 58.660 56.400 -0.018 0.000 0.894 172 E CB -0.705 28.984 29.700 -0.017 0.000 0.839 172 E HN 0.963 nan 8.360 nan 0.000 0.567 173 G N -0.468 108.319 108.800 -0.023 0.000 4.100 173 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 173 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 173 G C -0.230 174.652 174.900 -0.031 0.000 1.040 173 G CA 0.277 45.361 45.100 -0.025 0.000 0.829 173 G HN 0.436 nan 8.290 nan 0.000 0.505 174 G N -0.258 108.521 108.800 -0.034 0.000 3.086 174 G HA2 0.621 4.581 3.960 -0.000 0.000 0.282 174 G HA3 0.621 4.581 3.960 -0.000 0.000 0.282 174 G C -1.518 173.352 174.900 -0.050 0.000 1.343 174 G CA -0.703 44.372 45.100 -0.042 0.000 0.895 174 G HN 0.020 nan 8.290 nan 0.000 0.557 175 I N 0.123 120.658 120.570 -0.058 0.000 2.608 175 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 175 I C -0.285 175.796 176.117 -0.060 0.000 1.049 175 I CA -0.803 60.456 61.300 -0.068 0.000 1.063 175 I CB 1.946 39.891 38.000 -0.091 0.000 1.248 175 I HN 0.542 nan 8.210 nan 0.000 0.424 176 R N 2.980 123.445 120.500 -0.058 0.000 2.514 176 R HA 0.715 5.055 4.340 -0.000 0.000 0.296 176 R C -0.824 175.441 176.300 -0.059 0.000 1.012 176 R CA -0.362 55.707 56.100 -0.051 0.000 0.897 176 R CB 2.144 32.420 30.300 -0.040 0.000 1.184 176 R HN 0.916 nan 8.270 nan 0.000 0.440 177 G N 2.107 110.870 108.800 -0.061 0.000 3.021 177 G HA2 0.465 4.425 3.960 -0.000 0.000 0.290 177 G HA3 0.465 4.425 3.960 -0.000 0.000 0.290 177 G C -1.368 173.493 174.900 -0.065 0.000 1.291 177 G CA -0.594 44.462 45.100 -0.073 0.000 0.834 177 G HN 0.637 nan 8.290 nan 0.000 0.564 178 E N -1.704 118.451 120.200 -0.075 0.000 2.449 178 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 178 E C -1.391 175.191 176.600 -0.031 0.000 0.992 178 E CA -0.894 55.474 56.400 -0.054 0.000 0.807 178 E CB 1.835 31.493 29.700 -0.070 0.000 1.350 178 E HN 0.301 nan 8.360 nan 0.000 0.462 179 V N 2.242 122.157 119.914 0.001 0.000 2.479 179 V HA -0.005 4.115 4.120 -0.000 0.000 0.281 179 V C 0.926 177.042 176.094 0.037 0.000 1.031 179 V CA -0.067 62.256 62.300 0.038 0.000 1.038 179 V CB 0.878 32.736 31.823 0.058 0.000 0.981 179 V HN 0.679 nan 8.190 nan 0.000 0.478 180 V N 5.251 125.213 119.914 0.080 0.000 2.492 180 V HA 0.163 4.283 4.120 -0.000 0.000 0.241 180 V C 0.817 176.997 176.094 0.144 0.000 1.041 180 V CA 1.325 63.683 62.300 0.097 0.000 1.057 180 V CB -0.174 31.736 31.823 0.145 0.000 0.711 180 V HN 1.058 nan 8.190 nan 0.000 0.468 181 R N -1.100 119.512 120.500 0.185 0.000 2.728 181 R HA 0.490 4.830 4.340 -0.000 0.000 0.274 181 R C -2.007 174.328 176.300 0.058 0.000 1.030 181 R CA -0.942 55.242 56.100 0.141 0.000 0.876 181 R CB 1.206 31.625 30.300 0.198 0.000 1.259 181 R HN -0.047 nan 8.270 nan 0.000 0.468 182 I N 1.345 121.899 120.570 -0.026 0.000 2.377 182 I HA 0.197 4.367 4.170 -0.000 0.000 0.293 182 I C -0.363 175.577 176.117 -0.294 0.000 0.987 182 I CA -0.839 60.395 61.300 -0.110 0.000 1.185 182 I CB 1.315 39.305 38.000 -0.017 0.000 1.341 182 I HN 0.656 nan 8.210 nan 0.000 0.455 183 D N 6.050 126.138 120.400 -0.520 0.000 2.470 183 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 183 D C 1.378 177.540 176.300 -0.228 0.000 1.196 183 D CA -0.237 53.454 54.000 -0.516 0.000 0.979 183 D CB 0.567 41.000 40.800 -0.612 0.000 1.059 183 D HN 0.412 nan 8.370 nan 0.000 0.515 184 R N 3.302 123.673 120.500 -0.215 0.000 2.189 184 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 184 R C 1.519 177.666 176.300 -0.256 0.000 1.092 184 R CA 1.470 57.472 56.100 -0.164 0.000 0.989 184 R CB -0.767 29.469 30.300 -0.107 0.000 0.876 184 R HN 0.175 nan 8.270 nan 0.000 0.457 185 A N -0.237 122.309 122.820 -0.457 0.000 2.019 185 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 185 A C 1.111 178.135 177.584 -0.932 0.000 1.164 185 A CA 1.148 52.714 52.037 -0.784 0.000 0.644 185 A CB -0.424 17.870 19.000 -1.175 0.000 0.805 185 A HN 0.409 nan 8.150 nan 0.000 0.449 186 F N -2.341 117.560 119.950 -0.083 0.000 2.752 186 F HA 0.394 4.921 4.527 -0.000 0.000 0.310 186 F C 1.772 177.563 175.800 -0.016 0.000 1.097 186 F CA -0.039 57.920 58.000 -0.068 0.000 1.238 186 F CB -0.152 38.788 39.000 -0.100 0.000 1.061 186 F HN 0.286 nan 8.300 nan 0.000 0.591 187 G N 1.036 109.900 108.800 0.108 0.000 2.153 187 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 187 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 187 G C 0.059 175.090 174.900 0.218 0.000 0.994 187 G CA -0.002 45.184 45.100 0.143 0.000 0.698 187 G HN 0.272 nan 8.290 nan 0.000 0.521 188 N N -0.424 118.391 118.700 0.192 0.000 2.525 188 N HA 0.444 5.184 4.740 -0.000 0.000 0.271 188 N C 0.202 175.753 175.510 0.069 0.000 1.194 188 N CA -0.060 53.118 53.050 0.214 0.000 0.964 188 N CB 1.665 40.369 38.487 0.362 0.000 1.126 188 N HN 0.103 nan 8.380 nan 0.000 0.452 189 V N 2.018 121.969 119.914 0.062 0.000 2.435 189 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 189 V C -0.694 175.551 176.094 0.252 0.000 1.030 189 V CA -0.707 61.630 62.300 0.061 0.000 0.881 189 V CB 0.947 32.755 31.823 -0.026 0.000 0.983 189 V HN 0.527 nan 8.190 nan 0.000 0.445 190 W N 3.292 124.575 121.300 -0.027 0.000 2.475 190 W HA 0.651 5.311 4.660 0.000 0.000 0.317 190 W C 0.582 177.074 176.519 -0.046 0.000 1.046 190 W CA -0.917 56.399 57.345 -0.048 0.000 1.215 190 W CB 1.688 31.158 29.460 0.016 0.000 1.335 190 W HN 0.698 nan 8.180 nan 0.000 0.471 191 T N -0.587 114.024 114.554 0.095 0.000 2.910 191 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 191 T C 0.578 175.276 174.700 -0.004 0.000 0.989 191 T CA -0.695 61.414 62.100 0.015 0.000 0.968 191 T CB 1.296 70.137 68.868 -0.045 0.000 1.135 191 T HN 0.344 nan 8.240 nan 0.000 0.562 192 N N -0.180 118.501 118.700 -0.033 0.000 2.279 192 N HA 0.148 4.888 4.740 -0.000 0.000 0.226 192 N C -0.348 175.137 175.510 -0.041 0.000 1.126 192 N CA -0.443 52.596 53.050 -0.018 0.000 0.846 192 N CB -0.530 37.879 38.487 -0.130 0.000 1.050 192 N HN 0.684 nan 8.380 nan 0.000 0.502 193 I N 1.471 121.996 120.570 -0.075 0.000 2.322 193 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 193 I C -2.148 173.896 176.117 -0.122 0.000 1.060 193 I CA -2.077 59.159 61.300 -0.106 0.000 1.309 193 I CB 0.910 38.844 38.000 -0.110 0.000 1.415 193 I HN -0.187 nan 8.210 nan 0.000 0.492 194 P HA 0.080 nan 4.420 nan 0.000 0.272 194 P C 0.809 178.024 177.300 -0.140 0.000 1.230 194 P CA -0.148 62.882 63.100 -0.117 0.000 0.788 194 P CB 0.547 32.159 31.700 -0.147 0.000 0.949 195 T N 0.262 114.791 114.554 -0.042 0.000 2.737 195 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 195 T C 1.440 176.112 174.700 -0.048 0.000 1.040 195 T CA 2.264 64.345 62.100 -0.032 0.000 1.142 195 T CB -1.110 67.764 68.868 0.010 0.000 0.861 195 T HN 0.699 nan 8.240 nan 0.000 0.456 196 H N 0.267 119.300 119.070 -0.061 0.000 2.462 196 H HA 0.220 4.776 4.556 -0.000 0.000 0.292 196 H C 2.015 177.304 175.328 -0.065 0.000 1.049 196 H CA 0.608 56.621 56.048 -0.060 0.000 1.334 196 H CB -0.645 29.089 29.762 -0.047 0.000 1.404 196 H HN 0.249 nan 8.280 nan 0.000 0.544 197 L N 0.676 121.616 121.223 -0.471 0.000 2.275 197 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 197 L C 1.668 178.428 176.870 -0.183 0.000 1.119 197 L CA 1.057 55.706 54.840 -0.319 0.000 0.790 197 L CB -0.114 41.731 42.059 -0.357 0.000 0.919 197 L HN 0.552 nan 8.230 nan 0.000 0.443 198 I N -5.510 114.949 120.570 -0.185 0.000 4.082 198 I HA 0.292 4.462 4.170 -0.000 0.000 0.337 198 I C 2.090 178.089 176.117 -0.196 0.000 1.352 198 I CA 0.264 61.454 61.300 -0.184 0.000 1.097 198 I CB -0.403 37.471 38.000 -0.211 0.000 1.048 198 I HN -0.086 nan 8.210 nan 0.000 0.393 199 G N 1.032 109.738 108.800 -0.158 0.000 2.499 199 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 199 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 199 G C 1.639 176.467 174.900 -0.121 0.000 1.109 199 G CA 1.237 46.253 45.100 -0.141 0.000 0.749 199 G HN 0.434 nan 8.290 nan 0.000 0.568 200 S N 0.393 116.031 115.700 -0.103 0.000 2.371 200 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 200 S C 2.402 176.948 174.600 -0.090 0.000 1.029 200 S CA 1.417 59.568 58.200 -0.080 0.000 0.978 200 S CB -0.230 62.932 63.200 -0.064 0.000 0.833 200 S HN 0.562 nan 8.310 nan 0.000 0.466 201 M N -0.529 119.004 119.600 -0.112 0.000 2.595 201 M HA 0.216 4.696 4.480 -0.000 0.000 0.248 201 M C 1.288 177.507 176.300 -0.135 0.000 1.119 201 M CA 0.608 55.844 55.300 -0.106 0.000 1.079 201 M CB -0.285 32.256 32.600 -0.098 0.000 1.472 201 M HN 0.130 nan 8.290 nan 0.000 0.501 202 L N 1.222 122.329 121.223 -0.192 0.000 2.217 202 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 202 L C 2.651 179.442 176.870 -0.132 0.000 1.107 202 L CA 1.652 56.348 54.840 -0.240 0.000 0.783 202 L CB -1.072 40.782 42.059 -0.343 0.000 0.919 202 L HN 0.367 nan 8.230 nan 0.000 0.442 203 Q N 0.573 120.314 119.800 -0.099 0.000 2.082 203 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 203 Q C 1.359 177.334 176.000 -0.041 0.000 1.002 203 Q CA 2.311 58.076 55.803 -0.062 0.000 0.868 203 Q CB -0.276 28.431 28.738 -0.051 0.000 0.931 203 Q HN 0.672 nan 8.270 nan 0.000 0.414 204 D N -2.211 118.167 120.400 -0.036 0.000 2.328 204 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 204 D C 0.854 177.149 176.300 -0.008 0.000 1.066 204 D CA 0.698 54.686 54.000 -0.020 0.000 0.861 204 D CB -0.565 40.224 40.800 -0.017 0.000 0.912 204 D HN 0.442 nan 8.370 nan 0.000 0.521 205 G N 0.523 109.320 108.800 -0.006 0.000 2.269 205 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.277 205 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.277 205 G C 0.032 174.947 174.900 0.024 0.000 1.008 205 G CA 0.290 45.401 45.100 0.019 0.000 0.774 205 G HN 0.372 nan 8.290 nan 0.000 0.511 206 E N 0.103 120.310 120.200 0.011 0.000 2.343 206 E HA 0.283 4.633 4.350 -0.000 0.000 0.269 206 E C 1.172 177.786 176.600 0.023 0.000 1.047 206 E CA -0.661 55.747 56.400 0.014 0.000 0.874 206 E CB 0.660 30.361 29.700 0.002 0.000 1.033 206 E HN 0.392 nan 8.360 nan 0.000 0.409 207 R N 1.276 121.793 120.500 0.029 0.000 2.758 207 R HA 0.066 4.406 4.340 -0.000 0.000 0.263 207 R C 0.168 176.481 176.300 0.022 0.000 1.010 207 R CA 0.335 56.456 56.100 0.036 0.000 1.114 207 R CB 0.265 30.584 30.300 0.031 0.000 0.985 207 R HN 0.333 nan 8.270 nan 0.000 0.439 208 L N 1.075 122.315 121.223 0.028 0.000 2.322 208 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 208 L C 0.284 177.154 176.870 0.000 0.000 1.012 208 L CA -0.622 54.223 54.840 0.008 0.000 0.815 208 L CB 1.705 43.771 42.059 0.011 0.000 1.295 208 L HN 0.568 nan 8.230 nan 0.000 0.438 209 E N 1.444 121.637 120.200 -0.012 0.000 2.200 209 E HA 0.360 4.710 4.350 -0.000 0.000 0.283 209 E C -1.445 175.139 176.600 -0.026 0.000 1.015 209 E CA -0.437 55.952 56.400 -0.018 0.000 0.819 209 E CB 1.991 31.681 29.700 -0.018 0.000 1.081 209 E HN 0.348 nan 8.360 nan 0.000 0.397 210 V N 4.945 124.838 119.914 -0.036 0.000 2.444 210 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 210 V C -1.077 174.989 176.094 -0.047 0.000 1.022 210 V CA -0.686 61.589 62.300 -0.042 0.000 0.850 210 V CB 1.494 33.289 31.823 -0.047 0.000 0.992 210 V HN 0.663 nan 8.190 nan 0.000 0.426 211 K N 6.050 126.431 120.400 -0.033 0.000 2.206 211 K HA 0.708 5.028 4.320 -0.000 0.000 0.264 211 K C -1.349 175.242 176.600 -0.014 0.000 0.967 211 K CA -0.744 55.528 56.287 -0.024 0.000 0.844 211 K CB 1.513 34.003 32.500 -0.016 0.000 1.099 211 K HN 0.795 nan 8.250 nan 0.000 0.441 212 I N 4.432 124.999 120.570 -0.004 0.000 2.411 212 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 212 I C 0.898 177.030 176.117 0.025 0.000 1.012 212 I CA -0.341 60.970 61.300 0.019 0.000 1.119 212 I CB 1.881 39.906 38.000 0.043 0.000 1.261 212 I HN 0.774 nan 8.210 nan 0.000 0.448 213 E N 5.202 125.415 120.200 0.021 0.000 2.285 213 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 213 E C 1.535 178.152 176.600 0.029 0.000 0.997 213 E CA 0.930 57.342 56.400 0.020 0.000 0.845 213 E CB 0.183 29.890 29.700 0.012 0.000 0.782 213 E HN 0.667 nan 8.360 nan 0.000 0.491 214 A N 1.099 123.941 122.820 0.038 0.000 2.259 214 A HA 0.217 4.537 4.320 -0.000 0.000 0.208 214 A C 1.039 178.655 177.584 0.053 0.000 1.201 214 A CA 0.022 52.084 52.037 0.042 0.000 0.824 214 A CB -0.104 18.923 19.000 0.045 0.000 0.838 214 A HN 0.275 nan 8.150 nan 0.000 0.485 215 L N -0.625 120.634 121.223 0.061 0.000 2.892 215 L HA 0.227 4.567 4.340 -0.000 0.000 0.251 215 L C 0.626 177.534 176.870 0.063 0.000 1.339 215 L CA -0.348 54.537 54.840 0.075 0.000 0.900 215 L CB 0.044 42.173 42.059 0.118 0.000 1.246 215 L HN 0.227 nan 8.230 nan 0.000 0.524 216 S N 0.881 116.608 115.700 0.045 0.000 3.319 216 S HA -0.246 4.224 4.470 -0.000 0.000 0.319 216 S C 0.490 175.111 174.600 0.035 0.000 1.236 216 S CA 1.429 59.651 58.200 0.036 0.000 0.964 216 S CB -0.674 62.547 63.200 0.035 0.000 1.040 216 S HN 0.873 nan 8.310 nan 0.000 0.620 217 D N -1.475 118.947 120.400 0.037 0.000 3.134 217 D HA -0.107 4.533 4.640 -0.000 0.000 0.210 217 D C -0.041 176.275 176.300 0.027 0.000 1.050 217 D CA 0.996 55.012 54.000 0.027 0.000 0.954 217 D CB -2.088 38.724 40.800 0.019 0.000 1.069 217 D HN 0.558 nan 8.370 nan 0.000 0.442 218 T N 0.797 115.375 114.554 0.041 0.000 2.588 218 T HA 0.065 4.415 4.350 -0.000 0.000 0.236 218 T C 0.641 175.333 174.700 -0.015 0.000 1.027 218 T CA 0.389 62.507 62.100 0.031 0.000 1.167 218 T CB 0.604 69.499 68.868 0.045 0.000 1.014 218 T HN 0.002 nan 8.240 nan 0.000 0.476 219 V N 6.501 126.406 119.914 -0.015 0.000 2.357 219 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 219 V C 0.206 176.266 176.094 -0.056 0.000 1.018 219 V CA -0.727 61.553 62.300 -0.033 0.000 0.841 219 V CB 1.194 33.010 31.823 -0.012 0.000 0.991 219 V HN 0.673 nan 8.190 nan 0.000 0.437 220 L N 3.667 124.830 121.223 -0.099 0.000 2.342 220 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 220 L C -0.081 176.750 176.870 -0.064 0.000 1.008 220 L CA -0.554 54.212 54.840 -0.123 0.000 0.818 220 L CB 2.425 44.321 42.059 -0.272 0.000 1.296 220 L HN 0.612 nan 8.230 nan 0.000 0.427 221 E N 3.195 123.375 120.200 -0.034 0.000 2.133 221 E HA 0.612 4.962 4.350 -0.000 0.000 0.274 221 E C -1.697 174.907 176.600 0.005 0.000 0.930 221 E CA -0.485 55.910 56.400 -0.008 0.000 0.770 221 E CB 1.209 30.914 29.700 0.007 0.000 1.104 221 E HN 0.440 nan 8.360 nan 0.000 0.403 222 L N 5.731 126.963 121.223 0.015 0.000 2.431 222 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 222 L C -2.382 174.523 176.870 0.059 0.000 0.978 222 L CA -2.477 52.384 54.840 0.036 0.000 0.822 222 L CB 2.253 44.330 42.059 0.030 0.000 1.310 222 L HN 0.475 nan 8.230 nan 0.000 0.409 223 P HA 0.059 nan 4.420 nan 0.000 0.276 223 P C -0.940 176.417 177.300 0.095 0.000 1.230 223 P CA -0.039 63.107 63.100 0.077 0.000 0.776 223 P CB 0.539 32.270 31.700 0.052 0.000 0.888 224 F N 4.412 124.360 119.950 -0.005 0.000 2.421 224 F HA 0.338 4.865 4.527 0.000 0.000 0.358 224 F C -0.428 175.366 175.800 -0.009 0.000 1.115 224 F CA 0.098 58.091 58.000 -0.011 0.000 1.160 224 F CB 0.243 39.227 39.000 -0.027 0.000 1.123 224 F HN 0.297 nan 8.300 nan 0.000 0.508 225 C N 5.759 124.725 119.300 -0.556 0.000 2.719 225 C HA 0.355 4.815 4.460 -0.000 0.000 0.327 225 C C 1.376 176.040 174.990 -0.543 0.000 1.238 225 C CA -0.845 57.950 59.018 -0.372 0.000 1.727 225 C CB 2.277 29.867 27.740 -0.250 0.000 2.256 225 C HN 0.899 nan 8.230 nan 0.000 0.489 226 K N -0.129 120.084 120.400 -0.312 0.000 2.305 226 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 226 K C 0.668 177.055 176.600 -0.354 0.000 1.047 226 K CA 0.936 57.060 56.287 -0.271 0.000 0.976 226 K CB 0.224 32.645 32.500 -0.130 0.000 0.765 226 K HN 0.755 nan 8.250 nan 0.000 0.474 227 T N -2.144 112.154 114.554 -0.428 0.000 2.733 227 T HA 0.199 4.549 4.350 -0.000 0.000 0.312 227 T C -0.224 174.128 174.700 -0.580 0.000 1.590 227 T CA -0.775 60.940 62.100 -0.641 0.000 1.005 227 T CB 0.212 68.867 68.868 -0.356 0.000 1.528 227 T HN -0.088 nan 8.240 nan 0.000 0.496 228 F N 1.276 121.040 119.950 -0.311 0.000 2.091 228 F HA 0.093 4.620 4.527 0.000 0.000 0.299 228 F C 2.624 178.344 175.800 -0.134 0.000 1.103 228 F CA 1.697 59.554 58.000 -0.238 0.000 1.228 228 F CB -0.834 38.019 39.000 -0.245 0.000 0.984 228 F HN 0.677 nan 8.300 nan 0.000 0.477 229 G N -0.541 108.287 108.800 0.046 0.000 2.708 229 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 229 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 229 G C 1.265 176.163 174.900 -0.003 0.000 1.141 229 G CA 0.237 45.353 45.100 0.027 0.000 0.788 229 G HN 0.406 nan 8.290 nan 0.000 0.531 230 E N -0.404 119.776 120.200 -0.035 0.000 2.502 230 E HA 0.132 4.482 4.350 -0.000 0.000 0.194 230 E C 0.763 177.357 176.600 -0.009 0.000 1.062 230 E CA -0.017 56.362 56.400 -0.034 0.000 0.867 230 E CB 0.299 29.958 29.700 -0.069 0.000 0.888 230 E HN 0.460 nan 8.360 nan 0.000 0.510 231 V N -2.673 117.248 119.914 0.011 0.000 3.156 231 V HA 0.371 4.491 4.120 -0.000 0.000 0.311 231 V C -0.194 175.925 176.094 0.041 0.000 1.208 231 V CA -1.329 60.989 62.300 0.032 0.000 1.063 231 V CB 1.676 33.528 31.823 0.048 0.000 1.098 231 V HN -0.238 nan 8.190 nan 0.000 0.452 232 D N 0.682 121.111 120.400 0.048 0.000 2.358 232 D HA 0.301 4.941 4.640 -0.000 0.000 0.244 232 D C -0.264 176.068 176.300 0.054 0.000 1.163 232 D CA -0.061 53.965 54.000 0.044 0.000 0.945 232 D CB 0.778 41.603 40.800 0.041 0.000 1.152 232 D HN 0.790 nan 8.370 nan 0.000 0.451 233 E N -0.353 119.872 120.200 0.042 0.000 2.452 233 E HA 0.350 4.700 4.350 -0.000 0.000 0.261 233 E C 1.326 177.958 176.600 0.052 0.000 0.987 233 E CA 0.169 56.594 56.400 0.042 0.000 0.926 233 E CB -0.024 29.691 29.700 0.025 0.000 0.934 233 E HN 0.647 nan 8.360 nan 0.000 0.452 234 G N 1.632 110.471 108.800 0.065 0.000 2.267 234 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 234 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 234 G C 0.101 175.074 174.900 0.122 0.000 0.998 234 G CA 0.157 45.303 45.100 0.077 0.000 0.620 234 G HN 0.428 nan 8.290 nan 0.000 0.529 235 Q N 1.419 121.297 119.800 0.129 0.000 2.340 235 Q HA 0.423 4.763 4.340 -0.000 0.000 0.249 235 Q C -2.102 174.034 176.000 0.226 0.000 0.957 235 Q CA -1.624 54.279 55.803 0.165 0.000 0.882 235 Q CB 1.412 30.223 28.738 0.121 0.000 1.235 235 Q HN 0.393 nan 8.270 nan 0.000 0.439 236 P HA 0.282 nan 4.420 nan 0.000 0.278 236 P C -0.883 176.543 177.300 0.211 0.000 1.238 236 P CA -0.331 62.973 63.100 0.339 0.000 0.794 236 P CB 0.764 32.704 31.700 0.401 0.000 0.955 237 L N 0.356 121.703 121.223 0.207 0.000 2.376 237 L HA 0.686 5.026 4.340 -0.000 0.000 0.258 237 L C -1.103 175.824 176.870 0.095 0.000 1.013 237 L CA -1.340 53.569 54.840 0.114 0.000 0.822 237 L CB 1.448 43.540 42.059 0.055 0.000 1.388 237 L HN 0.102 nan 8.230 nan 0.000 0.413 238 L N 1.795 123.038 121.223 0.032 0.000 2.344 238 L HA 0.735 5.075 4.340 -0.000 0.000 0.272 238 L C -0.854 175.920 176.870 -0.159 0.000 1.035 238 L CA -0.625 54.200 54.840 -0.025 0.000 0.807 238 L CB 1.603 43.693 42.059 0.051 0.000 1.237 238 L HN 0.817 nan 8.230 nan 0.000 0.442 239 Y N -0.312 119.753 120.300 -0.391 0.000 2.662 239 Y HA 0.560 5.111 4.550 0.000 0.000 0.334 239 Y C -1.724 173.998 175.900 -0.296 0.000 1.185 239 Y CA -1.435 56.309 58.100 -0.595 0.000 1.074 239 Y CB 0.893 39.017 38.460 -0.559 0.000 1.330 239 Y HN 0.243 nan 8.280 nan 0.000 0.458 240 L N 4.439 125.559 121.223 -0.171 0.000 2.278 240 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 240 L C 0.010 176.812 176.870 -0.113 0.000 1.072 240 L CA -0.485 54.280 54.840 -0.126 0.000 0.819 240 L CB 0.338 42.410 42.059 0.021 0.000 1.176 240 L HN 0.803 nan 8.230 nan 0.000 0.435 241 N N 1.073 119.580 118.700 -0.322 0.000 2.255 241 N HA -0.045 4.695 4.740 -0.000 0.000 0.253 241 N C 1.031 176.439 175.510 -0.170 0.000 1.313 241 N CA 0.067 52.986 53.050 -0.218 0.000 0.912 241 N CB 0.157 38.196 38.487 -0.748 0.000 1.145 241 N HN 0.506 nan 8.380 nan 0.000 0.511 242 S N -2.604 113.028 115.700 -0.114 0.000 2.500 242 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 242 S C 0.699 175.237 174.600 -0.103 0.000 0.989 242 S CA 0.671 58.842 58.200 -0.048 0.000 0.951 242 S CB -0.351 62.886 63.200 0.062 0.000 0.759 242 S HN 0.652 nan 8.310 nan 0.000 0.523 243 R N 0.054 120.422 120.500 -0.221 0.000 2.754 243 R HA 0.460 4.800 4.340 -0.000 0.000 0.255 243 R C 0.527 176.707 176.300 -0.200 0.000 1.723 243 R CA 0.368 56.364 56.100 -0.174 0.000 1.596 243 R CB 0.286 30.506 30.300 -0.134 0.000 1.424 243 R HN 0.355 nan 8.270 nan 0.000 0.662 244 G N 1.590 110.285 108.800 -0.176 0.000 2.136 244 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 244 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 244 G C -0.238 174.579 174.900 -0.139 0.000 0.989 244 G CA -0.144 44.882 45.100 -0.122 0.000 0.682 244 G HN 0.316 nan 8.290 nan 0.000 0.522 245 R N -0.859 119.504 120.500 -0.229 0.000 2.778 245 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 245 R C -0.084 176.050 176.300 -0.277 0.000 0.977 245 R CA -1.276 54.686 56.100 -0.229 0.000 0.950 245 R CB 1.403 31.550 30.300 -0.256 0.000 1.165 245 R HN 0.236 nan 8.270 nan 0.000 0.474 246 L N 1.457 122.557 121.223 -0.205 0.000 2.453 246 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 246 L C -0.286 176.388 176.870 -0.326 0.000 1.182 246 L CA 0.526 55.233 54.840 -0.220 0.000 0.858 246 L CB 0.707 42.698 42.059 -0.112 0.000 1.120 246 L HN 0.821 nan 8.230 nan 0.000 0.474 247 A N 4.714 127.213 122.820 -0.535 0.000 2.532 247 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 247 A C -1.769 175.500 177.584 -0.526 0.000 1.143 247 A CA -0.647 51.065 52.037 -0.541 0.000 0.728 247 A CB 1.286 19.865 19.000 -0.701 0.000 1.317 247 A HN 0.509 nan 8.150 nan 0.000 0.414 248 L N 0.249 121.260 121.223 -0.353 0.000 2.385 248 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 248 L C 0.527 177.243 176.870 -0.258 0.000 0.990 248 L CA 0.206 54.765 54.840 -0.468 0.000 0.821 248 L CB 1.884 43.344 42.059 -0.997 0.000 1.279 248 L HN 1.045 nan 8.230 nan 0.000 0.412 249 G N 2.168 111.026 108.800 0.097 0.000 2.725 249 G HA2 0.764 4.724 3.960 -0.000 0.000 0.288 249 G HA3 0.764 4.724 3.960 -0.000 0.000 0.288 249 G C -1.649 173.558 174.900 0.511 0.000 1.399 249 G CA -0.740 44.574 45.100 0.357 0.000 0.859 249 G HN 0.363 nan 8.290 nan 0.000 0.479 250 L N 0.826 122.351 121.223 0.503 0.000 2.317 250 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 250 L C -0.076 176.934 176.870 0.233 0.000 1.024 250 L CA -1.139 53.924 54.840 0.372 0.000 0.810 250 L CB 1.789 44.033 42.059 0.309 0.000 1.240 250 L HN 0.486 nan 8.230 nan 0.000 0.427 251 N N 3.103 121.920 118.700 0.194 0.000 2.427 251 N HA -0.025 4.715 4.740 -0.000 0.000 0.269 251 N C 0.069 175.607 175.510 0.047 0.000 1.235 251 N CA 0.606 53.732 53.050 0.126 0.000 0.934 251 N CB 0.204 38.762 38.487 0.118 0.000 1.121 251 N HN 0.575 nan 8.380 nan 0.000 0.480 252 Q N 0.028 119.803 119.800 -0.041 0.000 2.457 252 Q HA -0.250 4.090 4.340 -0.000 0.000 0.283 252 Q C -0.773 175.229 176.000 0.003 0.000 1.234 252 Q CA 0.901 56.671 55.803 -0.055 0.000 0.877 252 Q CB -1.686 27.029 28.738 -0.039 0.000 1.250 252 Q HN 0.615 nan 8.270 nan 0.000 0.481 253 S N -0.780 114.943 115.700 0.039 0.000 2.903 253 S HA 0.561 5.031 4.470 -0.000 0.000 0.314 253 S C -1.475 173.190 174.600 0.109 0.000 1.177 253 S CA -0.740 57.498 58.200 0.063 0.000 0.859 253 S CB 1.655 64.891 63.200 0.060 0.000 1.265 253 S HN 0.330 nan 8.310 nan 0.000 0.584 254 N N 1.362 120.126 118.700 0.107 0.000 2.518 254 N HA 0.270 5.010 4.740 -0.000 0.000 0.254 254 N C 0.079 175.704 175.510 0.192 0.000 0.979 254 N CA -0.435 52.701 53.050 0.144 0.000 0.930 254 N CB 0.555 39.089 38.487 0.077 0.000 1.152 254 N HN 0.608 nan 8.380 nan 0.000 0.505 255 F N 4.592 124.641 119.950 0.164 0.000 2.134 255 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 255 F C 1.862 177.807 175.800 0.242 0.000 1.097 255 F CA 1.515 59.674 58.000 0.265 0.000 1.264 255 F CB 0.220 39.405 39.000 0.309 0.000 1.001 255 F HN 0.649 nan 8.300 nan 0.000 0.479 256 I N -2.140 118.656 120.570 0.377 0.000 2.761 256 I HA -0.071 4.099 4.170 -0.000 0.000 0.261 256 I C 1.840 178.004 176.117 0.078 0.000 1.198 256 I CA 1.134 62.589 61.300 0.257 0.000 1.482 256 I CB -0.785 37.351 38.000 0.226 0.000 1.100 256 I HN 0.089 nan 8.210 nan 0.000 0.445 257 E N 1.638 121.853 120.200 0.025 0.000 2.106 257 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 257 E C 1.878 178.382 176.600 -0.160 0.000 0.984 257 E CA 1.169 57.539 56.400 -0.050 0.000 0.806 257 E CB 0.055 29.730 29.700 -0.041 0.000 0.750 257 E HN 0.460 nan 8.360 nan 0.000 0.458 258 K N -0.531 119.702 120.400 -0.278 0.000 2.044 258 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 258 K C 0.359 176.533 176.600 -0.709 0.000 1.049 258 K CA 0.738 56.647 56.287 -0.631 0.000 0.945 258 K CB 0.206 32.084 32.500 -1.037 0.000 0.724 258 K HN 0.108 nan 8.250 nan 0.000 0.440 259 W N 2.124 123.251 121.300 -0.288 0.000 2.483 259 W HA 0.281 4.941 4.660 0.000 0.000 0.291 259 W C -2.523 173.961 176.519 -0.057 0.000 0.997 259 W CA -2.461 54.749 57.345 -0.225 0.000 1.591 259 W CB 0.884 30.096 29.460 -0.414 0.000 1.434 259 W HN -0.100 nan 8.180 nan 0.000 0.420 260 P HA 0.015 nan 4.420 nan 0.000 0.241 260 P C 0.241 177.619 177.300 0.130 0.000 1.760 260 P CA 0.378 63.544 63.100 0.110 0.000 1.081 260 P CB 0.052 31.782 31.700 0.051 0.000 1.975 261 V N 3.148 123.169 119.914 0.178 0.000 2.607 261 V HA 0.239 4.359 4.120 -0.000 0.000 0.289 261 V C 0.891 177.054 176.094 0.115 0.000 1.053 261 V CA -0.573 61.818 62.300 0.151 0.000 0.996 261 V CB 1.736 33.673 31.823 0.190 0.000 0.995 261 V HN 0.194 nan 8.190 nan 0.000 0.476 262 V N 2.651 122.615 119.914 0.083 0.000 2.850 262 V HA 0.596 4.716 4.120 -0.000 0.000 0.315 262 V C -2.622 173.507 176.094 0.060 0.000 1.064 262 V CA -3.129 59.210 62.300 0.065 0.000 0.979 262 V CB 1.068 32.920 31.823 0.048 0.000 1.039 262 V HN 0.667 nan 8.190 nan 0.000 0.452 263 P HA 0.234 nan 4.420 nan 0.000 0.261 263 P C 1.019 178.337 177.300 0.030 0.000 1.173 263 P CA 2.066 65.195 63.100 0.047 0.000 0.760 263 P CB 0.480 32.211 31.700 0.052 0.000 0.783 264 G N 2.393 111.201 108.800 0.014 0.000 2.308 264 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 264 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 264 G C -0.173 174.727 174.900 0.001 0.000 1.032 264 G CA -0.312 44.788 45.100 -0.001 0.000 0.623 264 G HN 0.520 nan 8.290 nan 0.000 0.506 265 D N 2.050 122.461 120.400 0.018 0.000 2.493 265 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 265 D C 0.698 177.003 176.300 0.009 0.000 1.142 265 D CA 0.661 54.674 54.000 0.022 0.000 0.872 265 D CB 1.023 41.849 40.800 0.044 0.000 1.173 265 D HN 0.270 nan 8.370 nan 0.000 0.467 266 S N 1.933 117.635 115.700 0.002 0.000 2.531 266 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 266 S C 0.422 175.019 174.600 -0.005 0.000 1.305 266 S CA -0.462 57.732 58.200 -0.009 0.000 1.058 266 S CB 0.467 63.660 63.200 -0.012 0.000 0.899 266 S HN 0.238 nan 8.310 nan 0.000 0.493 267 I N 3.664 124.224 120.570 -0.017 0.000 2.382 267 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 267 I C -0.153 175.943 176.117 -0.034 0.000 1.002 267 I CA -0.398 60.889 61.300 -0.021 0.000 1.135 267 I CB 1.286 39.272 38.000 -0.025 0.000 1.288 267 I HN 0.432 nan 8.210 nan 0.000 0.448 268 T N 5.571 120.107 114.554 -0.031 0.000 2.794 268 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 268 T C 0.035 174.712 174.700 -0.038 0.000 0.987 268 T CA -0.519 61.559 62.100 -0.036 0.000 0.993 268 T CB 2.485 71.336 68.868 -0.029 0.000 0.939 268 T HN 0.249 nan 8.240 nan 0.000 0.449 269 V N 2.904 122.790 119.914 -0.045 0.000 2.680 269 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 269 V C -0.233 175.833 176.094 -0.047 0.000 1.052 269 V CA -0.758 61.515 62.300 -0.045 0.000 0.908 269 V CB 1.994 33.787 31.823 -0.051 0.000 1.001 269 V HN 1.145 nan 8.190 nan 0.000 0.431 270 S N 3.577 119.253 115.700 -0.041 0.000 2.565 270 S HA 0.760 5.230 4.470 -0.000 0.000 0.269 270 S C -3.258 171.320 174.600 -0.036 0.000 1.153 270 S CA -1.342 56.834 58.200 -0.040 0.000 0.835 270 S CB 2.303 65.484 63.200 -0.032 0.000 1.122 270 S HN 0.451 nan 8.310 nan 0.000 0.462 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 271 P CB 0.000 31.679 31.700 -0.035 0.000 0.726