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 2wyl_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXXX QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRGFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.273 120.670 120.400 -0.004 0.000 2.202 3 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 3 K C 1.907 178.503 176.600 -0.005 0.000 1.051 3 K CA 1.189 57.475 56.287 -0.003 0.000 0.977 3 K CB -0.290 32.208 32.500 -0.003 0.000 0.792 3 K HN 0.636 nan 8.250 nan 0.000 0.469 4 V N -0.952 118.956 119.914 -0.010 0.000 3.241 4 V HA -0.062 4.058 4.120 -0.000 0.000 0.269 4 V C 1.269 177.355 176.094 -0.012 0.000 1.151 4 V CA 1.399 63.690 62.300 -0.016 0.000 1.158 4 V CB -0.282 31.529 31.823 -0.020 0.000 0.764 4 V HN 0.056 nan 8.190 nan 0.000 0.508 5 K N 1.003 121.399 120.400 -0.007 0.000 2.435 5 K HA 0.233 4.553 4.320 -0.000 0.000 0.199 5 K C 2.132 178.732 176.600 0.001 0.000 1.153 5 K CA 0.897 57.182 56.287 -0.004 0.000 0.974 5 K CB 0.396 32.894 32.500 -0.004 0.000 0.997 5 K HN 0.643 nan 8.250 nan 0.000 0.547 6 S N -0.108 115.594 115.700 0.003 0.000 2.496 6 S HA 0.158 4.628 4.470 -0.000 0.000 0.224 6 S C 0.773 175.381 174.600 0.014 0.000 0.996 6 S CA -0.090 58.114 58.200 0.007 0.000 0.927 6 S CB -0.217 62.986 63.200 0.005 0.000 0.774 6 S HN 0.062 nan 8.310 nan 0.000 0.524 7 I N 2.072 122.651 120.570 0.015 0.000 2.441 7 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 7 I C 0.507 176.645 176.117 0.035 0.000 1.049 7 I CA -0.011 61.307 61.300 0.030 0.000 1.381 7 I CB 1.500 39.516 38.000 0.026 0.000 1.409 7 I HN 0.124 nan 8.210 nan 0.000 0.523 8 T N 4.914 119.502 114.554 0.057 0.000 2.940 8 T HA 0.277 4.627 4.350 -0.000 0.000 0.288 8 T C 1.086 175.858 174.700 0.120 0.000 1.045 8 T CA -0.609 61.529 62.100 0.064 0.000 1.018 8 T CB 1.593 70.490 68.868 0.047 0.000 1.151 8 T HN 0.671 nan 8.240 nan 0.000 0.529 9 R N 0.586 121.160 120.500 0.124 0.000 2.103 9 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 9 R C 1.597 178.036 176.300 0.232 0.000 1.142 9 R CA 2.307 58.536 56.100 0.214 0.000 0.960 9 R CB -0.152 30.242 30.300 0.157 0.000 0.858 9 R HN 0.624 nan 8.270 nan 0.000 0.439 10 E N 0.015 120.288 120.200 0.121 0.000 2.106 10 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 10 E C 2.008 178.646 176.600 0.064 0.000 0.984 10 E CA 1.709 58.148 56.400 0.064 0.000 0.806 10 E CB -0.103 29.612 29.700 0.025 0.000 0.750 10 E HN 0.474 nan 8.360 nan 0.000 0.458 11 S N -0.337 115.418 115.700 0.092 0.000 2.402 11 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 11 S C 1.901 176.579 174.600 0.129 0.000 1.021 11 S CA 0.784 59.033 58.200 0.082 0.000 0.974 11 S CB -0.625 62.620 63.200 0.075 0.000 0.800 11 S HN 0.528 nan 8.310 nan 0.000 0.484 12 W N 2.445 123.754 121.300 0.015 0.000 2.380 12 W HA 0.129 4.789 4.660 -0.000 0.000 0.317 12 W C 1.763 178.321 176.519 0.064 0.000 1.196 12 W CA 0.921 58.280 57.345 0.023 0.000 1.307 12 W CB -0.707 28.774 29.460 0.036 0.000 1.157 12 W HN 0.240 nan 8.180 nan 0.000 0.483 13 I N 0.776 121.205 120.570 -0.235 0.000 2.118 13 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 13 I C 2.396 178.431 176.117 -0.136 0.000 1.070 13 I CA 1.692 62.800 61.300 -0.319 0.000 1.327 13 I CB -0.896 36.988 38.000 -0.194 0.000 1.034 13 I HN -0.031 nan 8.210 nan 0.000 0.405 14 L N 0.390 121.552 121.223 -0.102 0.000 2.622 14 L HA -0.081 4.259 4.340 -0.000 0.000 0.233 14 L C 2.049 178.861 176.870 -0.096 0.000 1.156 14 L CA 0.788 55.574 54.840 -0.089 0.000 0.866 14 L CB -0.303 41.712 42.059 -0.073 0.000 0.980 14 L HN 0.360 nan 8.230 nan 0.000 0.448 15 S N -4.346 111.279 115.700 -0.125 0.000 2.559 15 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 15 S C 1.350 175.831 174.600 -0.200 0.000 1.000 15 S CA 0.050 58.180 58.200 -0.116 0.000 0.948 15 S CB 0.424 63.591 63.200 -0.055 0.000 0.870 15 S HN 0.195 nan 8.310 nan 0.000 0.497 16 T N 0.763 115.092 114.554 -0.376 0.000 2.999 16 T HA 0.438 4.788 4.350 -0.000 0.000 0.247 16 T C -0.263 174.001 174.700 -0.726 0.000 1.012 16 T CA 0.123 61.839 62.100 -0.641 0.000 1.048 16 T CB -0.046 68.167 68.868 -1.092 0.000 1.020 16 T HN 0.358 nan 8.240 nan 0.000 0.478 17 F N 2.585 122.369 119.950 -0.276 0.000 2.492 17 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 17 F C -2.057 173.623 175.800 -0.200 0.000 1.079 17 F CA -2.626 55.222 58.000 -0.254 0.000 0.967 17 F CB 0.640 39.420 39.000 -0.366 0.000 1.169 17 F HN -0.146 nan 8.300 nan 0.000 0.472 18 P HA 0.153 nan 4.420 nan 0.000 0.272 18 P C -0.038 177.325 177.300 0.105 0.000 1.230 18 P CA -0.173 62.975 63.100 0.080 0.000 0.788 18 P CB 1.094 32.846 31.700 0.086 0.000 0.949 19 E N 0.277 120.590 120.200 0.188 0.000 2.097 19 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 19 E C 1.192 177.952 176.600 0.268 0.000 1.000 19 E CA 1.887 58.393 56.400 0.178 0.000 0.804 19 E CB -0.390 29.487 29.700 0.295 0.000 0.740 19 E HN 0.548 nan 8.360 nan 0.000 0.454 20 W N 0.085 121.381 121.300 -0.007 0.000 3.197 20 W HA 0.358 5.018 4.660 -0.000 0.000 0.274 20 W C 1.456 178.000 176.519 0.041 0.000 1.297 20 W CA 0.760 58.096 57.345 -0.015 0.000 1.662 20 W CB -0.275 29.196 29.460 0.018 0.000 1.106 20 W HN 0.252 nan 8.180 nan 0.000 0.663 21 G N 1.122 110.057 108.800 0.225 0.000 2.596 21 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.304 21 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.304 21 G C 0.953 175.960 174.900 0.178 0.000 1.189 21 G CA 1.668 46.858 45.100 0.149 0.000 0.986 21 G HN 0.556 nan 8.290 nan 0.000 0.548 22 S N -0.773 115.022 115.700 0.158 0.000 2.663 22 S HA 0.232 4.702 4.470 -0.000 0.000 0.243 22 S C 1.274 175.948 174.600 0.123 0.000 1.009 22 S CA 0.773 59.039 58.200 0.110 0.000 0.988 22 S CB 0.006 63.234 63.200 0.046 0.000 0.896 22 S HN 0.934 nan 8.310 nan 0.000 0.502 23 W N 1.684 122.999 121.300 0.024 0.000 2.335 23 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 23 W C 1.288 177.810 176.519 0.006 0.000 1.213 23 W CA 0.944 58.289 57.345 0.000 0.000 1.274 23 W CB -0.457 28.978 29.460 -0.042 0.000 1.148 23 W HN 0.507 nan 8.180 nan 0.000 0.498 24 L N 1.840 123.253 121.223 0.317 0.000 2.179 24 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 24 L C 1.935 178.634 176.870 -0.286 0.000 1.096 24 L CA 2.032 56.918 54.840 0.076 0.000 0.779 24 L CB -1.060 41.130 42.059 0.218 0.000 0.922 24 L HN -0.116 nan 8.230 nan 0.000 0.443 25 N N -0.255 118.312 118.700 -0.222 0.000 2.104 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 25 N C 1.632 176.934 175.510 -0.346 0.000 1.024 25 N CA 1.855 54.703 53.050 -0.336 0.000 0.853 25 N CB -0.113 38.266 38.487 -0.181 0.000 1.008 25 N HN 0.464 nan 8.380 nan 0.000 0.424 26 E N 0.355 120.396 120.200 -0.265 0.000 2.046 26 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 26 E C 1.825 178.236 176.600 -0.315 0.000 0.982 26 E CA 0.741 56.980 56.400 -0.268 0.000 0.800 26 E CB -0.047 29.498 29.700 -0.259 0.000 0.756 26 E HN 0.435 nan 8.360 nan 0.000 0.449 27 E N 1.046 121.023 120.200 -0.373 0.000 2.058 27 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 27 E C 2.079 178.495 176.600 -0.307 0.000 0.997 27 E CA 1.125 57.349 56.400 -0.294 0.000 0.801 27 E CB -0.076 29.500 29.700 -0.205 0.000 0.746 27 E HN 0.219 nan 8.360 nan 0.000 0.450 28 I N 0.921 121.099 120.570 -0.653 0.000 2.226 28 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 28 I C 2.681 178.539 176.117 -0.433 0.000 1.100 28 I CA 1.405 62.138 61.300 -0.945 0.000 1.374 28 I CB -0.337 36.756 38.000 -1.512 0.000 1.057 28 I HN 0.274 nan 8.210 nan 0.000 0.413 29 E N 0.487 120.475 120.200 -0.353 0.000 2.110 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 29 E C 2.002 178.544 176.600 -0.096 0.000 0.988 29 E CA 1.063 57.351 56.400 -0.186 0.000 0.804 29 E CB 0.174 29.768 29.700 -0.177 0.000 0.745 29 E HN 0.419 nan 8.360 nan 0.000 0.458 30 Q N 0.421 120.160 119.800 -0.101 0.000 2.451 30 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 30 Q C 0.051 176.066 176.000 0.026 0.000 0.947 30 Q CA 0.346 56.123 55.803 -0.043 0.000 0.937 30 Q CB 0.250 28.945 28.738 -0.071 0.000 1.025 30 Q HN 0.148 nan 8.270 nan 0.000 0.511 31 E N 1.678 121.922 120.200 0.074 0.000 2.299 31 E HA -0.003 4.347 4.350 -0.000 0.000 0.272 31 E C -0.863 175.832 176.600 0.157 0.000 1.043 31 E CA 0.239 56.750 56.400 0.185 0.000 0.895 31 E CB 0.333 30.281 29.700 0.414 0.000 1.011 31 E HN -0.018 nan 8.360 nan 0.000 0.432 32 Q N 3.144 123.017 119.800 0.123 0.000 2.390 32 Q HA 0.300 4.640 4.340 -0.000 0.000 0.249 32 Q C -0.916 175.145 176.000 0.102 0.000 0.996 32 Q CA -0.672 55.190 55.803 0.098 0.000 0.899 32 Q CB 1.500 30.278 28.738 0.066 0.000 1.216 32 Q HN 0.337 nan 8.270 nan 0.000 0.465 33 V N 2.733 122.719 119.914 0.121 0.000 2.405 33 V HA 0.238 4.358 4.120 -0.000 0.000 0.264 33 V C 0.557 176.696 176.094 0.076 0.000 1.048 33 V CA -0.481 61.885 62.300 0.111 0.000 0.966 33 V CB 0.273 32.192 31.823 0.159 0.000 1.015 33 V HN 0.828 nan 8.190 nan 0.000 0.477 34 A N 8.494 131.339 122.820 0.042 0.000 2.466 34 A HA 0.439 4.759 4.320 -0.000 0.000 0.238 34 A C -2.138 175.464 177.584 0.031 0.000 1.074 34 A CA -0.890 51.160 52.037 0.022 0.000 0.774 34 A CB -0.328 18.666 19.000 -0.010 0.000 1.015 34 A HN 0.677 nan 8.150 nan 0.000 0.498 35 P HA 0.245 nan 4.420 nan 0.000 0.266 35 P C 0.979 178.292 177.300 0.022 0.000 1.195 35 P CA 1.769 64.890 63.100 0.035 0.000 0.768 35 P CB 0.515 32.230 31.700 0.026 0.000 0.838 36 G N 0.876 109.703 108.800 0.046 0.000 2.162 36 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 36 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 36 G C 0.254 175.165 174.900 0.019 0.000 0.976 36 G CA 0.551 45.673 45.100 0.036 0.000 0.655 36 G HN 0.887 nan 8.290 nan 0.000 0.533 37 T N -1.820 112.762 114.554 0.046 0.000 2.887 37 T HA 0.847 5.197 4.350 -0.000 0.000 0.292 37 T C -0.471 174.341 174.700 0.186 0.000 1.087 37 T CA -0.374 61.732 62.100 0.010 0.000 1.009 37 T CB 2.683 71.491 68.868 -0.100 0.000 1.203 37 T HN 1.564 nan 8.240 nan 0.000 0.518 38 F N -0.714 119.323 119.950 0.146 0.000 2.613 38 F HA 0.942 5.469 4.527 -0.000 0.000 0.310 38 F C -0.616 175.227 175.800 0.073 0.000 1.085 38 F CA -1.396 56.676 58.000 0.121 0.000 0.945 38 F CB 1.072 40.154 39.000 0.136 0.000 1.298 38 F HN 0.945 nan 8.300 nan 0.000 0.455 42 W N 4.848 125.787 121.300 -0.602 0.000 2.335 42 W HA 0.478 5.138 4.660 -0.000 0.000 0.306 42 W C -0.003 176.326 176.519 -0.318 0.000 1.216 42 W CA -0.669 56.260 57.345 -0.694 0.000 1.237 42 W CB 0.400 29.023 29.460 -1.394 0.000 1.243 42 W HN 0.331 nan 8.180 nan 0.000 0.493 43 L N 6.713 127.992 121.223 0.093 0.000 2.700 43 L HA 0.377 4.717 4.340 -0.000 0.000 0.234 43 L C 1.066 177.803 176.870 -0.222 0.000 1.156 43 L CA 0.206 54.991 54.840 -0.092 0.000 0.946 43 L CB -0.899 41.149 42.059 -0.018 0.000 1.216 43 L HN 0.692 nan 8.230 nan 0.000 0.493 44 G N -1.200 107.267 108.800 -0.554 0.000 2.719 44 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 44 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 44 G C 0.007 174.780 174.900 -0.211 0.000 1.201 44 G CA -0.723 44.003 45.100 -0.623 0.000 0.768 44 G HN 0.215 nan 8.290 nan 0.000 0.629 45 C N -0.498 118.659 119.300 -0.239 0.000 0.385 45 C HA -0.300 4.160 4.460 -0.000 0.000 0.026 45 C C 2.731 177.559 174.990 -0.270 0.000 0.223 45 C CA 3.611 62.433 59.018 -0.326 0.000 0.515 45 C CB -1.156 26.297 27.740 -0.479 0.000 3.212 45 C HN 2.825 nan 8.230 nan 0.000 1.116 46 T N 0.201 114.471 114.554 -0.473 0.000 3.129 46 T HA 0.465 4.815 4.350 -0.000 0.000 0.267 46 T C 0.503 175.353 174.700 0.250 0.000 1.018 46 T CA 1.078 62.866 62.100 -0.520 0.000 0.903 46 T CB -0.112 68.441 68.868 -0.526 0.000 1.067 46 T HN 1.781 nan 8.240 nan 0.000 0.549 47 G N 2.134 111.106 108.800 0.287 0.000 2.361 47 G HA2 0.518 4.478 3.960 -0.000 0.000 0.260 47 G HA3 0.518 4.478 3.960 -0.000 0.000 0.260 47 G C -0.549 174.623 174.900 0.454 0.000 1.261 47 G CA -0.337 44.997 45.100 0.390 0.000 0.897 47 G HN 0.458 nan 8.290 nan 0.000 0.499 48 I N 2.865 123.671 120.570 0.392 0.000 2.534 48 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 48 I C -0.840 175.413 176.117 0.227 0.000 1.077 48 I CA -1.169 60.354 61.300 0.372 0.000 1.051 48 I CB 1.981 40.241 38.000 0.432 0.000 1.234 48 I HN 0.553 nan 8.210 nan 0.000 0.425 49 W N 7.892 129.268 121.300 0.127 0.000 2.351 49 W HA 0.496 5.156 4.660 -0.000 0.000 0.311 49 W C -1.618 175.029 176.519 0.213 0.000 1.168 49 W CA -0.595 56.805 57.345 0.091 0.000 1.200 49 W CB 1.762 31.255 29.460 0.055 0.000 1.221 49 W HN 0.356 nan 8.180 nan 0.000 0.519 50 L N 6.554 127.788 121.223 0.019 0.000 2.362 50 L HA 0.488 4.827 4.340 -0.000 0.000 0.275 50 L C -1.099 175.857 176.870 0.144 0.000 0.998 50 L CA -0.569 54.307 54.840 0.061 0.000 0.820 50 L CB 1.786 43.626 42.059 -0.365 0.000 1.270 50 L HN 0.431 nan 8.230 nan 0.000 0.415 51 K N 3.236 123.847 120.400 0.350 0.000 2.579 51 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 51 K C -0.510 176.246 176.600 0.260 0.000 0.952 51 K CA -0.368 56.129 56.287 0.350 0.000 0.857 51 K CB 1.230 34.078 32.500 0.580 0.000 1.123 51 K HN 0.857 nan 8.250 nan 0.000 0.433 52 S N 1.935 117.733 115.700 0.163 0.000 2.634 52 S HA 0.034 4.504 4.470 -0.000 0.000 0.261 52 S C 1.167 175.866 174.600 0.165 0.000 1.271 52 S CA -0.099 58.196 58.200 0.159 0.000 0.985 52 S CB 1.040 64.294 63.200 0.091 0.000 0.968 52 S HN 0.775 nan 8.310 nan 0.000 0.568 53 E N 0.096 120.386 120.200 0.151 0.000 2.204 53 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 53 E C 1.699 178.356 176.600 0.095 0.000 0.989 53 E CA 0.948 57.420 56.400 0.121 0.000 0.824 53 E CB -0.961 28.804 29.700 0.107 0.000 0.756 53 E HN 0.784 nan 8.360 nan 0.000 0.477 54 G N 0.490 109.342 108.800 0.086 0.000 2.650 54 G HA2 0.126 4.086 3.960 -0.000 0.000 0.214 54 G HA3 0.126 4.086 3.960 -0.000 0.000 0.214 54 G C 1.162 176.103 174.900 0.069 0.000 1.136 54 G CA 0.205 45.345 45.100 0.067 0.000 0.789 54 G HN 0.599 nan 8.290 nan 0.000 0.536 55 G N -1.151 107.704 108.800 0.090 0.000 2.159 55 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 55 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 55 G C 0.313 175.271 174.900 0.097 0.000 0.986 55 G CA 0.179 45.339 45.100 0.100 0.000 0.651 55 G HN 0.599 nan 8.290 nan 0.000 0.523 56 T N 2.215 116.815 114.554 0.076 0.000 2.834 56 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 56 T C 0.175 174.900 174.700 0.042 0.000 0.966 56 T CA -0.027 62.096 62.100 0.038 0.000 1.141 56 T CB 0.719 69.591 68.868 0.008 0.000 0.905 56 T HN 0.309 nan 8.240 nan 0.000 0.535 57 N N 2.825 121.532 118.700 0.013 0.000 2.424 57 N HA 0.441 5.181 4.740 -0.000 0.000 0.271 57 N C -1.047 174.223 175.510 -0.399 0.000 0.985 57 N CA -0.323 52.701 53.050 -0.043 0.000 0.921 57 N CB 1.997 40.621 38.487 0.228 0.000 1.149 57 N HN 0.278 nan 8.380 nan 0.000 0.492 58 V N 1.651 121.185 119.914 -0.633 0.000 2.656 58 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 58 V C -0.484 175.043 176.094 -0.946 0.000 1.051 58 V CA -0.734 61.159 62.300 -0.678 0.000 0.893 58 V CB 2.344 33.884 31.823 -0.471 0.000 0.999 58 V HN 0.712 nan 8.190 nan 0.000 0.426 59 C N 5.629 124.458 119.300 -0.785 0.000 2.340 59 C HA 0.804 5.264 4.460 -0.000 0.000 0.323 59 C C -0.468 174.365 174.990 -0.261 0.000 1.260 59 C CA -0.376 58.281 59.018 -0.603 0.000 1.464 59 C CB 0.643 28.018 27.740 -0.608 0.000 2.156 59 C HN 0.772 nan 8.230 nan 0.000 0.476 60 V N 6.853 126.687 119.914 -0.133 0.000 2.531 60 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 60 V C -0.292 175.888 176.094 0.144 0.000 1.034 60 V CA 0.049 62.337 62.300 -0.021 0.000 0.865 60 V CB 1.590 33.340 31.823 -0.121 0.000 0.995 60 V HN 1.013 nan 8.190 nan 0.000 0.424 61 D N 4.050 124.590 120.400 0.233 0.000 2.870 61 D HA -0.221 4.419 4.640 -0.000 0.000 0.228 61 D C -0.403 176.115 176.300 0.363 0.000 1.147 61 D CA 1.125 55.313 54.000 0.313 0.000 0.757 61 D CB -1.171 39.845 40.800 0.361 0.000 1.091 61 D HN 0.466 nan 8.370 nan 0.000 0.429 62 F N 0.934 120.997 119.950 0.189 0.000 2.494 62 F HA 0.363 4.890 4.527 -0.000 0.000 0.369 62 F C -0.043 175.890 175.800 0.223 0.000 1.098 62 F CA -1.031 57.074 58.000 0.174 0.000 1.154 62 F CB 0.140 39.228 39.000 0.147 0.000 1.103 62 F HN 0.069 nan 8.300 nan 0.000 0.549 63 W N 7.386 128.597 121.300 -0.149 0.000 2.656 63 W HA 0.462 5.122 4.660 -0.000 0.000 0.327 63 W C -1.156 175.129 176.519 -0.391 0.000 1.041 63 W CA -1.245 55.938 57.345 -0.270 0.000 1.229 63 W CB 1.553 30.900 29.460 -0.188 0.000 1.397 63 W HN 0.475 nan 8.180 nan 0.000 0.479 64 C N 5.331 124.057 119.300 -0.956 0.000 2.976 64 C HA 0.480 4.940 4.460 -0.000 0.000 0.274 64 C C 1.182 175.757 174.990 -0.692 0.000 1.487 64 C CA 0.008 58.624 59.018 -0.669 0.000 1.789 64 C CB -0.973 26.527 27.740 -0.401 0.000 2.771 64 C HN 0.816 nan 8.230 nan 0.000 0.551 65 G N 0.420 108.288 108.800 -1.552 0.000 2.543 65 G HA2 0.538 4.497 3.960 -0.000 0.000 0.290 65 G HA3 0.538 4.497 3.960 -0.000 0.000 0.290 65 G C -0.261 174.135 174.900 -0.839 0.000 1.310 65 G CA 0.268 44.841 45.100 -0.879 0.000 1.025 65 G HN 0.262 nan 8.290 nan 0.000 0.502 66 T N -2.789 111.695 114.554 -0.118 0.000 2.742 66 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 66 T C 0.792 175.802 174.700 0.517 0.000 1.025 66 T CA 0.401 62.592 62.100 0.152 0.000 1.020 66 T CB 1.158 70.079 68.868 0.089 0.000 1.317 66 T HN 0.821 nan 8.240 nan 0.000 0.538 67 G N 0.598 109.729 108.800 0.551 0.000 2.829 67 G HA2 0.432 4.392 3.960 -0.000 0.000 0.173 67 G HA3 0.432 4.392 3.960 -0.000 0.000 0.173 67 G C -0.645 174.381 174.900 0.209 0.000 1.476 67 G CA -0.468 44.928 45.100 0.494 0.000 1.072 67 G HN 0.673 nan 8.290 nan 0.000 0.577 68 K N 0.750 121.217 120.400 0.113 0.000 2.416 68 K HA 0.084 4.404 4.320 -0.000 0.000 0.283 68 K C 0.684 177.299 176.600 0.024 0.000 1.037 68 K CA 0.337 56.641 56.287 0.029 0.000 0.995 68 K CB 1.463 33.940 32.500 -0.038 0.000 0.938 68 K HN 0.498 nan 8.250 nan 0.000 0.475 69 Q N 0.339 120.143 119.800 0.008 0.000 2.281 69 Q HA 0.066 4.406 4.340 -0.000 0.000 0.215 69 Q C 0.171 176.164 176.000 -0.012 0.000 0.867 69 Q CA -0.006 55.798 55.803 0.002 0.000 0.940 69 Q CB 0.988 29.727 28.738 0.001 0.000 1.111 69 Q HN 0.545 nan 8.270 nan 0.000 0.513 70 S N -1.985 113.694 115.700 -0.036 0.000 2.588 70 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 70 S C -0.579 173.975 174.600 -0.076 0.000 1.157 70 S CA -0.600 57.586 58.200 -0.025 0.000 0.824 70 S CB 0.785 64.000 63.200 0.025 0.000 1.126 70 S HN 0.233 nan 8.310 nan 0.000 0.464 71 H N 1.155 120.238 119.070 0.023 0.000 2.502 71 H HA 0.245 4.801 4.556 -0.000 0.000 0.283 71 H C 1.527 176.864 175.328 0.014 0.000 1.015 71 H CA 1.139 57.199 56.048 0.019 0.000 1.298 71 H CB -0.115 29.657 29.762 0.017 0.000 1.411 71 H HN 0.614 nan 8.280 nan 0.000 0.556 93 P HA 0.059 nan 4.420 nan 0.000 0.225 93 P C -1.035 176.257 177.300 -0.014 0.000 1.813 93 P CA -0.069 63.016 63.100 -0.026 0.000 1.013 93 P CB -0.505 31.197 31.700 0.002 0.000 1.961 94 N N 2.797 121.452 118.700 -0.076 0.000 2.439 94 N HA 0.151 4.891 4.740 -0.000 0.000 0.243 94 N C -0.824 174.756 175.510 0.116 0.000 1.088 94 N CA -0.326 52.658 53.050 -0.109 0.000 0.940 94 N CB 0.887 38.981 38.487 -0.654 0.000 1.180 94 N HN 0.159 nan 8.380 nan 0.000 0.505 95 L N 1.237 122.661 121.223 0.335 0.000 2.329 95 L HA 0.448 4.788 4.340 -0.000 0.000 0.279 95 L C 0.848 178.023 176.870 0.509 0.000 1.014 95 L CA -0.969 54.090 54.840 0.365 0.000 0.814 95 L CB 1.939 44.116 42.059 0.198 0.000 1.257 95 L HN 0.420 nan 8.230 nan 0.000 0.424 96 R N 0.647 121.392 120.500 0.409 0.000 2.401 96 R HA 0.132 4.472 4.340 -0.000 0.000 0.299 96 R C 0.416 176.758 176.300 0.070 0.000 1.064 96 R CA 0.380 56.562 56.100 0.137 0.000 1.000 96 R CB 0.604 30.932 30.300 0.048 0.000 0.973 96 R HN 0.817 nan 8.270 nan 0.000 0.438 97 T N -0.632 113.919 114.554 -0.006 0.000 3.044 97 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 97 T C 0.613 175.274 174.700 -0.064 0.000 1.019 97 T CA -0.127 61.979 62.100 0.010 0.000 0.921 97 T CB 0.465 69.367 68.868 0.057 0.000 1.053 97 T HN 0.485 nan 8.240 nan 0.000 0.533 98 T N 3.509 117.962 114.554 -0.170 0.000 2.823 98 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 98 T C -2.788 171.762 174.700 -0.250 0.000 0.998 98 T CA -2.089 59.860 62.100 -0.251 0.000 0.994 98 T CB 1.603 70.221 68.868 -0.417 0.000 0.960 98 T HN -0.056 nan 8.240 nan 0.000 0.448 99 P HA 0.332 nan 4.420 nan 0.000 0.286 99 P C -0.867 176.281 177.300 -0.253 0.000 1.293 99 P CA -0.535 62.529 63.100 -0.061 0.000 0.770 99 P CB 0.432 32.144 31.700 0.020 0.000 1.206 100 F N -0.432 119.393 119.950 -0.207 0.000 2.371 100 F HA 0.117 4.644 4.527 -0.000 0.000 0.363 100 F C 1.455 177.044 175.800 -0.352 0.000 1.122 100 F CA -0.376 57.489 58.000 -0.225 0.000 1.129 100 F CB 0.607 39.542 39.000 -0.108 0.000 1.173 100 F HN -0.000 nan 8.300 nan 0.000 0.489 101 V N 1.299 120.941 119.914 -0.453 0.000 3.354 101 V HA 0.246 4.366 4.120 -0.000 0.000 0.258 101 V C -0.018 175.986 176.094 -0.150 0.000 1.159 101 V CA 0.410 62.236 62.300 -0.790 0.000 1.125 101 V CB 0.003 31.070 31.823 -1.261 0.000 0.774 101 V HN 0.480 nan 8.190 nan 0.000 0.464 102 L N 1.316 122.539 121.223 0.001 0.000 2.410 102 L HA 0.687 5.027 4.340 -0.000 0.000 0.270 102 L C -1.214 175.819 176.870 0.272 0.000 0.983 102 L CA -0.313 54.571 54.840 0.073 0.000 0.822 102 L CB 1.875 43.846 42.059 -0.147 0.000 1.285 102 L HN 0.114 nan 8.230 nan 0.000 0.409 103 D N 6.265 126.785 120.400 0.200 0.000 2.339 103 D HA 0.288 4.927 4.640 -0.000 0.000 0.241 103 D C -1.776 174.674 176.300 0.251 0.000 1.183 103 D CA -2.038 52.100 54.000 0.231 0.000 0.859 103 D CB 1.812 42.714 40.800 0.171 0.000 1.067 103 D HN 0.330 nan 8.370 nan 0.000 0.484 104 P HA -0.132 nan 4.420 nan 0.000 0.218 104 P C 1.168 178.440 177.300 -0.047 0.000 1.148 104 P CA 0.869 64.076 63.100 0.179 0.000 0.822 104 P CB -0.005 31.634 31.700 -0.102 0.000 0.784 105 F N -0.189 119.811 119.950 0.084 0.000 2.811 105 F HA 0.193 4.720 4.527 -0.000 0.000 0.301 105 F C 2.272 178.095 175.800 0.038 0.000 1.151 105 F CA 0.509 58.537 58.000 0.047 0.000 1.412 105 F CB -0.619 38.388 39.000 0.012 0.000 1.113 105 F HN -0.052 nan 8.300 nan 0.000 0.579 106 A N -0.240 122.678 122.820 0.163 0.000 2.348 106 A HA 0.293 4.613 4.320 -0.000 0.000 0.224 106 A C 0.810 178.410 177.584 0.027 0.000 1.227 106 A CA -0.237 51.849 52.037 0.082 0.000 0.885 106 A CB -0.548 18.486 19.000 0.057 0.000 0.933 106 A HN 0.196 nan 8.150 nan 0.000 0.506 107 I N 0.776 121.372 120.570 0.043 0.000 2.533 107 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 107 I C 1.290 177.440 176.117 0.055 0.000 1.109 107 I CA -0.322 61.006 61.300 0.046 0.000 1.412 107 I CB 0.715 38.803 38.000 0.146 0.000 1.396 107 I HN 0.244 nan 8.210 nan 0.000 0.543 108 R N 3.680 124.206 120.500 0.043 0.000 2.207 108 R HA 0.175 4.515 4.340 -0.000 0.000 0.184 108 R C 0.038 176.376 176.300 0.062 0.000 1.280 108 R CA 0.193 56.318 56.100 0.042 0.000 1.166 108 R CB -0.293 30.016 30.300 0.016 0.000 1.116 108 R HN 0.500 nan 8.270 nan 0.000 0.494 109 Q N 1.246 121.090 119.800 0.073 0.000 2.296 109 Q HA 0.399 4.739 4.340 -0.000 0.000 0.263 109 Q C -0.751 175.362 176.000 0.189 0.000 1.026 109 Q CA 0.335 56.197 55.803 0.098 0.000 0.912 109 Q CB 0.883 29.672 28.738 0.085 0.000 1.198 109 Q HN 0.168 nan 8.270 nan 0.000 0.407 110 I N 0.947 121.568 120.570 0.084 0.000 2.775 110 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 110 I C -1.039 175.023 176.117 -0.091 0.000 1.287 110 I CA -0.081 61.209 61.300 -0.016 0.000 1.029 110 I CB 2.288 40.250 38.000 -0.062 0.000 1.282 110 I HN 0.495 nan 8.210 nan 0.000 0.426 111 D N 5.676 125.979 120.400 -0.162 0.000 2.454 111 D HA 0.523 5.163 4.640 -0.000 0.000 0.214 111 D C -0.210 175.974 176.300 -0.194 0.000 1.088 111 D CA 0.570 54.485 54.000 -0.142 0.000 0.855 111 D CB 1.241 41.980 40.800 -0.103 0.000 1.025 111 D HN 0.578 nan 8.370 nan 0.000 0.502 112 A N 0.304 122.953 122.820 -0.284 0.000 2.583 112 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 112 A C -1.536 175.794 177.584 -0.423 0.000 1.055 112 A CA -0.542 51.301 52.037 -0.324 0.000 0.714 112 A CB 1.223 20.078 19.000 -0.241 0.000 1.277 112 A HN -0.120 nan 8.150 nan 0.000 0.406 113 V N 2.421 122.019 119.914 -0.526 0.000 2.417 113 V HA 0.650 4.769 4.120 -0.000 0.000 0.291 113 V C -0.681 175.244 176.094 -0.281 0.000 1.024 113 V CA -0.304 61.689 62.300 -0.512 0.000 0.861 113 V CB 1.098 32.364 31.823 -0.929 0.000 0.985 113 V HN 0.735 nan 8.190 nan 0.000 0.436 114 L N 3.936 125.121 121.223 -0.063 0.000 2.341 114 L HA 0.964 5.304 4.340 -0.000 0.000 0.267 114 L C 0.021 177.096 176.870 0.342 0.000 1.009 114 L CA -0.285 54.617 54.840 0.103 0.000 0.819 114 L CB 2.140 44.079 42.059 -0.200 0.000 1.323 114 L HN 0.754 nan 8.230 nan 0.000 0.425 115 A N -0.373 122.734 122.820 0.480 0.000 2.414 115 A HA 0.629 4.949 4.320 -0.000 0.000 0.306 115 A C 0.418 178.224 177.584 0.368 0.000 1.054 115 A CA 0.183 52.435 52.037 0.357 0.000 0.724 115 A CB 1.354 20.437 19.000 0.138 0.000 1.267 115 A HN 0.831 nan 8.150 nan 0.000 0.418 116 T N -0.686 114.038 114.554 0.283 0.000 2.894 116 T HA 0.229 4.579 4.350 -0.000 0.000 0.258 116 T C 0.682 175.442 174.700 0.102 0.000 1.043 116 T CA 1.552 63.742 62.100 0.149 0.000 1.141 116 T CB -0.641 68.358 68.868 0.218 0.000 0.873 116 T HN 1.111 nan 8.240 nan 0.000 0.449 117 H N -0.874 118.112 119.070 -0.140 0.000 2.960 117 H HA 0.566 5.122 4.556 -0.000 0.000 0.323 117 H C -0.594 174.663 175.328 -0.118 0.000 1.326 117 H CA -0.580 55.370 56.048 -0.163 0.000 1.124 117 H CB 0.612 30.257 29.762 -0.196 0.000 1.853 117 H HN 0.008 nan 8.280 nan 0.000 0.536 118 D N -0.865 119.458 120.400 -0.128 0.000 2.319 118 D HA -0.071 4.569 4.640 -0.000 0.000 0.230 118 D C 0.033 176.258 176.300 -0.125 0.000 1.094 118 D CA -0.116 53.781 54.000 -0.171 0.000 0.856 118 D CB -0.324 40.377 40.800 -0.165 0.000 0.915 118 D HN 0.548 nan 8.370 nan 0.000 0.517 119 H N 1.527 120.422 119.070 -0.292 0.000 2.815 119 H HA -0.022 4.534 4.556 -0.000 0.000 0.350 119 H C 1.055 176.327 175.328 -0.093 0.000 1.080 119 H CA 0.359 56.316 56.048 -0.153 0.000 1.433 119 H CB 1.140 30.829 29.762 -0.121 0.000 1.432 119 H HN -0.010 nan 8.280 nan 0.000 0.592 120 N N 2.961 121.356 118.700 -0.508 0.000 2.091 120 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 120 N C 0.659 175.919 175.510 -0.416 0.000 1.021 120 N CA 2.076 54.955 53.050 -0.286 0.000 0.862 120 N CB -0.031 38.288 38.487 -0.281 0.000 1.018 120 N HN 0.597 nan 8.380 nan 0.000 0.429 121 D N -1.384 118.724 120.400 -0.486 0.000 2.392 121 D HA -0.098 4.542 4.640 -0.000 0.000 0.228 121 D C 0.874 176.580 176.300 -0.991 0.000 1.003 121 D CA 0.855 54.139 54.000 -1.193 0.000 0.917 121 D CB -0.132 40.255 40.800 -0.690 0.000 0.890 121 D HN 0.618 nan 8.370 nan 0.000 0.532 122 H N -1.247 117.642 119.070 -0.302 0.000 2.927 122 H HA 0.319 4.875 4.556 -0.000 0.000 0.255 122 H C 0.489 175.860 175.328 0.071 0.000 0.974 122 H CA -0.156 55.833 56.048 -0.099 0.000 1.199 122 H CB 1.944 31.585 29.762 -0.202 0.000 1.447 122 H HN 0.094 nan 8.280 nan 0.000 0.467 123 I N 1.584 122.275 120.570 0.201 0.000 2.498 123 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 123 I C -1.569 174.800 176.117 0.419 0.000 1.032 123 I CA -0.660 60.818 61.300 0.296 0.000 1.073 123 I CB 2.584 40.643 38.000 0.099 0.000 1.251 123 I HN -0.081 nan 8.210 nan 0.000 0.426 124 D N 4.321 124.957 120.400 0.393 0.000 2.787 124 D HA 0.341 4.981 4.640 -0.000 0.000 0.246 124 D C 0.565 176.762 176.300 -0.171 0.000 1.150 124 D CA -0.492 53.581 54.000 0.122 0.000 0.864 124 D CB 2.454 43.273 40.800 0.031 0.000 1.481 124 D HN 0.240 nan 8.370 nan 0.000 0.509 125 V N 3.193 122.691 119.914 -0.693 0.000 2.427 125 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 125 V C 1.884 177.766 176.094 -0.353 0.000 1.051 125 V CA 1.224 62.958 62.300 -0.942 0.000 1.048 125 V CB -0.604 30.527 31.823 -1.154 0.000 0.666 125 V HN 0.615 nan 8.190 nan 0.000 0.456 126 N N 0.768 119.313 118.700 -0.259 0.000 2.188 126 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 126 N C 1.884 177.227 175.510 -0.278 0.000 1.018 126 N CA 1.490 54.445 53.050 -0.159 0.000 0.858 126 N CB -0.286 38.146 38.487 -0.092 0.000 0.989 126 N HN 0.427 nan 8.380 nan 0.000 0.426 127 V N 1.986 121.773 119.914 -0.210 0.000 2.307 127 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 127 V C 2.631 178.743 176.094 0.030 0.000 1.045 127 V CA 1.747 63.973 62.300 -0.124 0.000 1.024 127 V CB -0.978 30.828 31.823 -0.028 0.000 0.651 127 V HN 0.267 nan 8.190 nan 0.000 0.449 128 A N 0.244 123.173 122.820 0.181 0.000 1.865 128 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 128 A C 2.453 180.113 177.584 0.127 0.000 1.191 128 A CA 2.443 54.670 52.037 0.317 0.000 0.623 128 A CB -0.974 18.278 19.000 0.421 0.000 0.826 128 A HN 0.581 nan 8.150 nan 0.000 0.444 129 A N -0.252 122.573 122.820 0.010 0.000 1.883 129 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 129 A C 2.551 180.105 177.584 -0.050 0.000 1.186 129 A CA 2.403 54.444 52.037 0.007 0.000 0.624 129 A CB -1.173 17.853 19.000 0.043 0.000 0.822 129 A HN 1.146 nan 8.150 nan 0.000 0.444 130 A N -0.377 122.234 122.820 -0.349 0.000 1.865 130 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 130 A C 1.535 179.029 177.584 -0.149 0.000 1.191 130 A CA 1.499 53.198 52.037 -0.563 0.000 0.623 130 A CB -1.236 17.095 19.000 -1.116 0.000 0.826 130 A HN 0.392 nan 8.150 nan 0.000 0.444 134 N N -0.708 118.030 118.700 0.063 0.000 2.181 134 N HA 0.209 4.949 4.740 -0.000 0.000 0.207 134 N C -0.244 175.292 175.510 0.043 0.000 1.182 134 N CA 0.404 53.489 53.050 0.059 0.000 0.893 134 N CB 1.136 39.666 38.487 0.072 0.000 1.032 134 N HN 0.120 nan 8.380 nan 0.000 0.513 135 C N 0.260 119.583 119.300 0.039 0.000 2.822 135 C HA 0.826 5.286 4.460 -0.000 0.000 0.341 135 C C 0.625 175.630 174.990 0.024 0.000 1.301 135 C CA -1.489 57.546 59.018 0.028 0.000 1.706 135 C CB 0.977 28.728 27.740 0.018 0.000 2.178 135 C HN 0.343 nan 8.230 nan 0.000 0.481 136 A N 0.689 123.517 122.820 0.013 0.000 2.540 136 A HA 0.249 4.569 4.320 -0.000 0.000 0.239 136 A C 0.587 178.180 177.584 0.015 0.000 1.061 136 A CA 0.249 52.291 52.037 0.010 0.000 0.758 136 A CB -0.176 18.824 19.000 0.000 0.000 0.991 136 A HN 1.000 nan 8.150 nan 0.000 0.502 137 D N 0.176 120.586 120.400 0.017 0.000 2.488 137 D HA 0.039 4.679 4.640 -0.000 0.000 0.260 137 D C 0.272 176.581 176.300 0.015 0.000 1.273 137 D CA 1.012 55.024 54.000 0.020 0.000 0.912 137 D CB 0.158 40.967 40.800 0.015 0.000 0.982 137 D HN 0.646 nan 8.370 nan 0.000 0.492 138 D N -1.118 119.287 120.400 0.009 0.000 2.345 138 D HA -0.030 4.610 4.640 -0.000 0.000 0.290 138 D C -0.335 175.953 176.300 -0.021 0.000 1.107 138 D CA -0.167 53.831 54.000 -0.004 0.000 0.836 138 D CB 0.578 41.374 40.800 -0.008 0.000 1.406 138 D HN 0.030 nan 8.370 nan 0.000 0.532 139 V N 3.792 123.687 119.914 -0.032 0.000 2.485 139 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 139 V C -1.914 174.120 176.094 -0.101 0.000 1.022 139 V CA -0.729 61.512 62.300 -0.098 0.000 1.067 139 V CB 0.525 32.260 31.823 -0.146 0.000 0.967 139 V HN 0.210 nan 8.190 nan 0.000 0.479 140 P HA 0.326 nan 4.420 nan 0.000 0.284 140 P C -1.020 176.118 177.300 -0.270 0.000 1.253 140 P CA -0.442 62.597 63.100 -0.103 0.000 0.800 140 P CB 0.686 32.333 31.700 -0.087 0.000 0.961 141 F N 2.559 122.304 119.950 -0.340 0.000 2.334 141 F HA 0.402 4.929 4.527 -0.000 0.000 0.367 141 F C 0.678 176.289 175.800 -0.315 0.000 1.115 141 F CA -0.355 57.260 58.000 -0.643 0.000 1.116 141 F CB 0.478 38.749 39.000 -1.215 0.000 1.230 141 F HN 0.062 nan 8.300 nan 0.000 0.484 142 I N 3.071 123.646 120.570 0.009 0.000 2.354 142 I HA 0.791 4.961 4.170 -0.000 0.000 0.292 142 I C 0.393 176.806 176.117 0.493 0.000 0.989 142 I CA -0.233 61.189 61.300 0.203 0.000 1.188 142 I CB 1.418 39.436 38.000 0.030 0.000 1.342 142 I HN 0.680 nan 8.210 nan 0.000 0.457 143 G N 5.831 114.916 108.800 0.476 0.000 2.441 143 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 143 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 143 G C -3.342 171.662 174.900 0.175 0.000 1.393 143 G CA -0.904 44.417 45.100 0.368 0.000 0.796 143 G HN 0.220 nan 8.290 nan 0.000 0.494 144 P HA 0.183 nan 4.420 nan 0.000 0.271 144 P C 0.899 178.183 177.300 -0.026 0.000 1.233 144 P CA -0.320 62.769 63.100 -0.018 0.000 0.789 144 P CB 1.022 32.681 31.700 -0.070 0.000 0.951 145 K N 0.527 120.906 120.400 -0.034 0.000 2.059 145 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 145 K C 1.879 178.437 176.600 -0.071 0.000 1.050 145 K CA 2.442 58.707 56.287 -0.036 0.000 0.927 145 K CB -0.728 31.747 32.500 -0.042 0.000 0.714 145 K HN 0.394 nan 8.250 nan 0.000 0.447 146 T N -0.392 114.103 114.554 -0.099 0.000 2.915 146 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 146 T C 1.907 176.470 174.700 -0.227 0.000 1.071 146 T CA 1.435 63.452 62.100 -0.138 0.000 1.132 146 T CB -0.291 68.507 68.868 -0.118 0.000 0.878 146 T HN 0.443 nan 8.240 nan 0.000 0.479 147 C N 0.374 119.516 119.300 -0.262 0.000 2.466 147 C HA 0.083 4.543 4.460 -0.000 0.000 0.278 147 C C 2.742 177.441 174.990 -0.485 0.000 1.288 147 C CA 0.324 59.032 59.018 -0.518 0.000 1.722 147 C CB -0.994 26.402 27.740 -0.575 0.000 2.017 147 C HN 0.437 nan 8.230 nan 0.000 0.488 148 V N 1.406 121.269 119.914 -0.086 0.000 2.332 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 148 V C 2.118 178.209 176.094 -0.005 0.000 1.055 148 V CA 2.262 64.657 62.300 0.160 0.000 1.038 148 V CB -0.748 31.169 31.823 0.157 0.000 0.651 148 V HN 0.494 nan 8.190 nan 0.000 0.450 149 D N -0.124 120.212 120.400 -0.107 0.000 2.106 149 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 149 D C 1.976 178.117 176.300 -0.264 0.000 0.997 149 D CA 1.282 55.193 54.000 -0.148 0.000 0.834 149 D CB -0.348 40.366 40.800 -0.144 0.000 0.956 149 D HN 0.304 nan 8.370 nan 0.000 0.448 150 L N 0.063 121.030 121.223 -0.426 0.000 2.083 150 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 150 L C 2.041 178.275 176.870 -1.060 0.000 1.083 150 L CA 1.269 55.644 54.840 -0.774 0.000 0.752 150 L CB -0.507 41.036 42.059 -0.859 0.000 0.899 150 L HN 0.142 nan 8.230 nan 0.000 0.433 151 W N -0.249 120.664 121.300 -0.646 0.000 2.379 151 W HA -0.104 4.556 4.660 -0.000 0.000 0.307 151 W C 2.567 178.899 176.519 -0.312 0.000 1.200 151 W CA 1.048 58.130 57.345 -0.439 0.000 1.297 151 W CB -0.854 28.461 29.460 -0.243 0.000 1.140 151 W HN 0.135 nan 8.180 nan 0.000 0.507 152 I N 0.253 120.811 120.570 -0.020 0.000 2.194 152 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 152 I C 2.607 178.694 176.117 -0.050 0.000 1.093 152 I CA 1.787 63.063 61.300 -0.040 0.000 1.355 152 I CB -1.139 36.838 38.000 -0.038 0.000 1.046 152 I HN -0.049 nan 8.210 nan 0.000 0.413 153 G N -0.098 108.621 108.800 -0.134 0.000 2.448 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 153 G C 1.149 176.087 174.900 0.063 0.000 1.127 153 G CA 0.158 45.203 45.100 -0.092 0.000 0.766 153 G HN 0.351 nan 8.290 nan 0.000 0.552 154 W N 0.024 121.343 121.300 0.032 0.000 2.800 154 W HA 0.331 4.991 4.660 -0.000 0.000 0.249 154 W C 1.732 178.253 176.519 0.003 0.000 1.294 154 W CA 0.391 57.754 57.345 0.030 0.000 1.402 154 W CB -0.505 28.995 29.460 0.068 0.000 1.126 154 W HN 0.405 nan 8.180 nan 0.000 0.652 155 G N -0.654 108.245 108.800 0.166 0.000 2.159 155 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.170 155 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.170 155 G C -0.291 174.609 174.900 -0.001 0.000 1.007 155 G CA -0.308 44.835 45.100 0.071 0.000 0.672 155 G HN -0.050 nan 8.290 nan 0.000 0.507 156 V N 2.077 121.962 119.914 -0.048 0.000 2.470 156 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 156 V C -1.330 174.684 176.094 -0.133 0.000 1.040 156 V CA -1.125 61.047 62.300 -0.213 0.000 1.008 156 V CB 0.921 32.454 31.823 -0.484 0.000 0.990 156 V HN 0.159 nan 8.190 nan 0.000 0.477 157 P HA 0.076 nan 4.420 nan 0.000 0.268 157 P C 0.881 178.146 177.300 -0.058 0.000 1.205 157 P CA -0.355 62.709 63.100 -0.060 0.000 0.771 157 P CB 0.492 32.167 31.700 -0.042 0.000 0.858 158 K N 4.212 124.594 120.400 -0.031 0.000 2.209 158 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 158 K C 0.856 177.451 176.600 -0.008 0.000 1.048 158 K CA 1.629 57.907 56.287 -0.015 0.000 0.940 158 K CB -0.326 32.169 32.500 -0.009 0.000 0.729 158 K HN 0.512 nan 8.250 nan 0.000 0.451 159 E N 0.825 121.018 120.200 -0.011 0.000 2.481 159 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 159 E C 1.258 177.857 176.600 -0.001 0.000 1.047 159 E CA 0.178 56.575 56.400 -0.004 0.000 0.867 159 E CB 0.008 29.705 29.700 -0.004 0.000 0.858 159 E HN 0.187 nan 8.360 nan 0.000 0.513 160 R N 0.310 120.805 120.500 -0.008 0.000 2.334 160 R HA 0.213 4.553 4.340 -0.000 0.000 0.216 160 R C 0.013 176.333 176.300 0.034 0.000 0.905 160 R CA 0.010 56.117 56.100 0.012 0.000 1.064 160 R CB 0.018 30.313 30.300 -0.008 0.000 1.046 160 R HN 0.105 nan 8.270 nan 0.000 0.508 161 C N 1.243 120.555 119.300 0.020 0.000 2.376 161 C HA 0.596 5.056 4.460 -0.000 0.000 0.335 161 C C 0.399 175.428 174.990 0.064 0.000 1.229 161 C CA -0.779 58.274 59.018 0.058 0.000 1.867 161 C CB 1.036 28.824 27.740 0.081 0.000 2.319 161 C HN 0.207 nan 8.230 nan 0.000 0.515 162 I N 3.154 123.777 120.570 0.088 0.000 2.420 162 I HA 0.241 4.411 4.170 -0.000 0.000 0.282 162 I C 0.017 176.199 176.117 0.108 0.000 1.019 162 I CA -0.293 61.049 61.300 0.070 0.000 1.130 162 I CB 1.129 39.151 38.000 0.036 0.000 1.262 162 I HN 0.380 nan 8.210 nan 0.000 0.454 163 V N 8.565 128.530 119.914 0.085 0.000 2.521 163 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 163 V C 0.044 176.170 176.094 0.053 0.000 1.034 163 V CA 0.069 62.416 62.300 0.079 0.000 1.045 163 V CB 1.317 33.167 31.823 0.045 0.000 0.974 163 V HN 0.499 nan 8.190 nan 0.000 0.480 164 V N 4.662 124.611 119.914 0.058 0.000 2.769 164 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 164 V C -0.587 175.496 176.094 -0.018 0.000 1.061 164 V CA -0.959 61.358 62.300 0.028 0.000 0.931 164 V CB 1.701 33.567 31.823 0.072 0.000 1.010 164 V HN 1.032 nan 8.190 nan 0.000 0.433 165 K N 1.758 122.133 120.400 -0.043 0.000 2.480 165 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 165 K C -3.243 173.306 176.600 -0.085 0.000 0.990 165 K CA -2.182 54.059 56.287 -0.076 0.000 0.857 165 K CB 1.879 34.341 32.500 -0.063 0.000 1.384 165 K HN 0.384 nan 8.250 nan 0.000 0.446 166 P HA -0.084 nan 4.420 nan 0.000 0.259 166 P C 0.542 177.817 177.300 -0.041 0.000 1.163 166 P CA 1.838 64.884 63.100 -0.090 0.000 0.760 166 P CB 0.300 31.944 31.700 -0.094 0.000 0.762 167 G N 2.629 111.417 108.800 -0.019 0.000 2.339 167 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 167 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 167 G C -0.139 174.756 174.900 -0.009 0.000 1.015 167 G CA -0.415 44.693 45.100 0.013 0.000 0.635 167 G HN 0.496 nan 8.290 nan 0.000 0.499 168 D N 0.875 121.253 120.400 -0.037 0.000 2.443 168 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 168 D C 0.282 176.517 176.300 -0.107 0.000 1.136 168 D CA 0.439 54.406 54.000 -0.055 0.000 0.879 168 D CB 1.804 42.581 40.800 -0.039 0.000 1.195 168 D HN 0.301 nan 8.370 nan 0.000 0.443 169 V N 2.694 122.518 119.914 -0.150 0.000 2.444 169 V HA 0.275 4.394 4.120 -0.000 0.000 0.294 169 V C -0.010 175.975 176.094 -0.182 0.000 1.022 169 V CA -0.816 61.316 62.300 -0.280 0.000 0.850 169 V CB 2.025 33.608 31.823 -0.400 0.000 0.992 169 V HN 0.225 nan 8.190 nan 0.000 0.426 170 V N 4.582 124.393 119.914 -0.171 0.000 2.384 170 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 170 V C -0.031 176.000 176.094 -0.106 0.000 1.020 170 V CA -0.932 61.302 62.300 -0.110 0.000 0.850 170 V CB 1.805 33.578 31.823 -0.084 0.000 0.987 170 V HN 0.803 nan 8.190 nan 0.000 0.436 171 K N 4.265 124.618 120.400 -0.078 0.000 2.267 171 K HA 0.483 4.803 4.320 -0.000 0.000 0.282 171 K C -0.926 175.647 176.600 -0.046 0.000 1.078 171 K CA -0.117 56.136 56.287 -0.055 0.000 0.903 171 K CB 1.005 33.480 32.500 -0.041 0.000 1.111 171 K HN 0.458 nan 8.250 nan 0.000 0.475 172 V N 7.078 126.966 119.914 -0.042 0.000 2.257 172 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 172 V C 0.334 176.411 176.094 -0.028 0.000 1.040 172 V CA -0.612 61.661 62.300 -0.045 0.000 0.813 172 V CB 0.162 31.945 31.823 -0.067 0.000 1.065 172 V HN 0.992 nan 8.190 nan 0.000 0.457 173 K N 2.544 122.932 120.400 -0.020 0.000 1.795 173 K HA -0.281 4.039 4.320 -0.000 0.000 0.138 173 K C 0.983 177.586 176.600 0.005 0.000 1.027 173 K CA 2.020 58.303 56.287 -0.006 0.000 0.303 173 K CB -0.808 31.690 32.500 -0.004 0.000 0.699 173 K HN 0.847 nan 8.250 nan 0.000 0.789 174 D N 1.708 122.117 120.400 0.015 0.000 2.339 174 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 174 D C 0.450 176.769 176.300 0.031 0.000 1.050 174 D CA 0.460 54.477 54.000 0.028 0.000 0.856 174 D CB -0.114 40.711 40.800 0.040 0.000 0.922 174 D HN 0.355 nan 8.370 nan 0.000 0.518 175 I N 1.299 121.880 120.570 0.019 0.000 2.307 175 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 175 I C 0.103 176.237 176.117 0.028 0.000 1.021 175 I CA -0.683 60.634 61.300 0.028 0.000 1.224 175 I CB 1.272 39.282 38.000 0.016 0.000 1.376 175 I HN -0.132 nan 8.210 nan 0.000 0.470 176 E N 7.681 127.909 120.200 0.046 0.000 2.089 176 E HA 0.381 4.731 4.350 -0.000 0.000 0.284 176 E C -0.843 175.776 176.600 0.032 0.000 1.023 176 E CA -0.554 55.863 56.400 0.029 0.000 0.819 176 E CB 0.816 30.568 29.700 0.087 0.000 1.076 176 E HN 0.510 nan 8.360 nan 0.000 0.396 177 I N 5.325 125.846 120.570 -0.082 0.000 2.304 177 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 177 I C 0.042 176.034 176.117 -0.209 0.000 1.018 177 I CA -0.514 60.678 61.300 -0.180 0.000 1.260 177 I CB 0.667 38.527 38.000 -0.233 0.000 1.390 177 I HN 0.430 nan 8.210 nan 0.000 0.475 178 H N 5.664 124.590 119.070 -0.240 0.000 2.519 178 H HA 0.482 5.038 4.556 -0.000 0.000 0.316 178 H C -0.170 175.039 175.328 -0.197 0.000 1.065 178 H CA -0.686 55.242 56.048 -0.201 0.000 1.264 178 H CB 1.760 31.350 29.762 -0.286 0.000 1.413 178 H HN 0.680 nan 8.280 nan 0.000 0.465 179 A N 5.464 128.250 122.820 -0.058 0.000 2.320 179 A HA 0.520 4.840 4.320 -0.000 0.000 0.287 179 A C -0.210 177.262 177.584 -0.187 0.000 1.181 179 A CA -0.356 51.592 52.037 -0.149 0.000 0.831 179 A CB 0.221 19.160 19.000 -0.101 0.000 1.102 179 A HN 0.633 nan 8.150 nan 0.000 0.513 180 L N 1.157 122.202 121.223 -0.297 0.000 2.303 180 L HA 0.420 4.760 4.340 -0.000 0.000 0.256 180 L C -0.407 176.348 176.870 -0.191 0.000 1.034 180 L CA -1.242 53.440 54.840 -0.262 0.000 0.832 180 L CB 1.404 43.126 42.059 -0.562 0.000 1.403 180 L HN 0.562 nan 8.230 nan 0.000 0.419 181 D N 1.164 121.558 120.400 -0.010 0.000 2.443 181 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 181 D C -0.362 175.842 176.300 -0.160 0.000 1.136 181 D CA 0.411 54.346 54.000 -0.108 0.000 0.879 181 D CB 1.570 42.359 40.800 -0.019 0.000 1.195 181 D HN 0.546 nan 8.370 nan 0.000 0.443 182 A N 2.294 124.834 122.820 -0.467 0.000 2.365 182 A HA 0.714 5.034 4.320 -0.000 0.000 0.318 182 A C -1.156 175.976 177.584 -0.753 0.000 1.091 182 A CA -0.550 51.238 52.037 -0.416 0.000 0.763 182 A CB 1.031 19.821 19.000 -0.350 0.000 1.248 182 A HN 0.431 nan 8.150 nan 0.000 0.442 207 D N 0.707 121.048 120.400 -0.098 0.000 2.194 207 D HA 0.041 4.681 4.640 -0.000 0.000 0.204 207 D C 1.904 178.150 176.300 -0.090 0.000 0.964 207 D CA 0.635 54.586 54.000 -0.082 0.000 0.846 207 D CB 0.548 41.306 40.800 -0.069 0.000 0.962 207 D HN 0.233 nan 8.370 nan 0.000 0.490 208 R N 0.525 120.963 120.500 -0.103 0.000 2.052 208 R HA 0.297 4.637 4.340 -0.000 0.000 0.224 208 R C 0.811 177.056 176.300 -0.092 0.000 1.149 208 R CA 0.672 56.717 56.100 -0.091 0.000 0.962 208 R CB 0.245 30.491 30.300 -0.090 0.000 0.856 208 R HN -0.008 nan 8.270 nan 0.000 0.433 209 A N 0.651 123.378 122.820 -0.155 0.000 2.498 209 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 209 A C -0.866 176.561 177.584 -0.262 0.000 1.075 209 A CA -0.656 51.266 52.037 -0.191 0.000 0.714 209 A CB 1.891 20.720 19.000 -0.284 0.000 1.299 209 A HN 0.057 nan 8.150 nan 0.000 0.407 210 V N -0.840 118.892 119.914 -0.303 0.000 3.049 210 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 210 V C -1.069 174.725 176.094 -0.499 0.000 1.148 210 V CA -1.219 60.828 62.300 -0.422 0.000 0.990 210 V CB 2.019 33.530 31.823 -0.521 0.000 1.039 210 V HN 0.744 nan 8.190 nan 0.000 0.430 211 N N 0.888 119.301 118.700 -0.479 0.000 2.466 211 N HA 0.683 5.423 4.740 -0.000 0.000 0.294 211 N C -1.477 173.613 175.510 -0.700 0.000 1.129 211 N CA -0.277 52.485 53.050 -0.480 0.000 0.931 211 N CB 1.272 39.580 38.487 -0.299 0.000 1.193 211 N HN 0.783 nan 8.380 nan 0.000 0.500 212 Y N 0.319 120.359 120.300 -0.434 0.000 2.409 212 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 212 Y C -0.299 175.158 175.900 -0.738 0.000 1.033 212 Y CA -0.949 56.778 58.100 -0.622 0.000 1.094 212 Y CB 1.442 39.409 38.460 -0.822 0.000 1.210 212 Y HN 0.280 nan 8.280 nan 0.000 0.456 213 L N 4.165 125.093 121.223 -0.491 0.000 2.342 213 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 213 L C -1.796 174.844 176.870 -0.384 0.000 0.997 213 L CA -0.613 53.996 54.840 -0.385 0.000 0.838 213 L CB 0.095 41.946 42.059 -0.345 0.000 1.224 213 L HN 0.386 nan 8.230 nan 0.000 0.416 214 F N 4.481 124.356 119.950 -0.125 0.000 2.375 214 F HA 0.403 4.929 4.527 -0.000 0.000 0.362 214 F C 0.608 176.306 175.800 -0.169 0.000 1.129 214 F CA -0.418 57.490 58.000 -0.154 0.000 1.154 214 F CB 0.626 39.487 39.000 -0.232 0.000 1.205 214 F HN 0.268 nan 8.300 nan 0.000 0.513 215 K N 3.049 123.481 120.400 0.053 0.000 2.268 215 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 215 K C 0.249 176.874 176.600 0.040 0.000 1.080 215 K CA -0.405 55.900 56.287 0.030 0.000 0.910 215 K CB 0.928 33.464 32.500 0.060 0.000 1.163 215 K HN 0.676 nan 8.250 nan 0.000 0.465 216 T N -0.579 113.984 114.554 0.015 0.000 2.944 216 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 216 T C -1.915 172.853 174.700 0.113 0.000 1.010 216 T CA -2.096 60.036 62.100 0.053 0.000 1.025 216 T CB 1.498 70.385 68.868 0.031 0.000 1.079 216 T HN 0.130 nan 8.240 nan 0.000 0.516 217 P HA 0.139 nan 4.420 nan 0.000 0.228 217 P C 1.252 178.653 177.300 0.168 0.000 1.151 217 P CA 0.664 63.838 63.100 0.123 0.000 0.770 217 P CB -0.191 31.568 31.700 0.099 0.000 0.786 218 G N -1.970 106.978 108.800 0.247 0.000 2.939 218 G HA2 0.477 4.437 3.960 -0.000 0.000 0.216 218 G HA3 0.477 4.437 3.960 -0.000 0.000 0.216 218 G C 0.484 175.703 174.900 0.533 0.000 1.125 218 G CA 0.435 45.731 45.100 0.326 0.000 0.766 218 G HN 0.532 nan 8.290 nan 0.000 0.541 219 G N -0.645 108.465 108.800 0.517 0.000 2.339 219 G HA2 0.473 4.433 3.960 -0.000 0.000 0.302 219 G HA3 0.473 4.433 3.960 -0.000 0.000 0.302 219 G C -0.797 174.214 174.900 0.184 0.000 1.425 219 G CA 0.056 45.446 45.100 0.483 0.000 0.899 219 G HN 0.922 nan 8.290 nan 0.000 0.619 220 S N -1.171 114.526 115.700 -0.005 0.000 2.549 220 S HA 0.824 5.294 4.470 -0.000 0.000 0.297 220 S C -0.812 173.662 174.600 -0.209 0.000 1.115 220 S CA -0.777 57.345 58.200 -0.130 0.000 1.059 220 S CB 2.023 65.174 63.200 -0.081 0.000 1.046 220 S HN 1.696 nan 8.310 nan 0.000 0.506 221 L N 2.553 123.665 121.223 -0.186 0.000 2.376 221 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 221 L C -1.631 175.299 176.870 0.100 0.000 0.987 221 L CA -0.735 54.051 54.840 -0.089 0.000 0.828 221 L CB 1.472 43.411 42.059 -0.200 0.000 1.249 221 L HN 0.861 nan 8.230 nan 0.000 0.409 222 Y N 4.997 125.258 120.300 -0.065 0.000 2.341 222 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 222 Y C -0.711 175.220 175.900 0.051 0.000 0.997 222 Y CA -0.071 58.012 58.100 -0.027 0.000 1.149 222 Y CB 0.326 38.722 38.460 -0.106 0.000 1.171 222 Y HN 0.643 nan 8.280 nan 0.000 0.494 223 H N 4.182 123.159 119.070 -0.154 0.000 2.505 223 H HA 0.271 4.827 4.556 -0.000 0.000 0.338 223 H C -0.176 175.123 175.328 -0.049 0.000 1.057 223 H CA 0.103 56.194 56.048 0.071 0.000 1.202 223 H CB 1.809 31.780 29.762 0.349 0.000 1.466 223 H HN 0.780 nan 8.280 nan 0.000 0.499 224 S N 2.389 118.187 115.700 0.164 0.000 2.559 224 S HA 0.279 4.749 4.470 -0.000 0.000 0.226 224 S C 1.240 176.022 174.600 0.303 0.000 1.000 224 S CA 0.197 58.557 58.200 0.267 0.000 0.948 224 S CB 0.563 64.042 63.200 0.465 0.000 0.870 224 S HN 1.007 nan 8.310 nan 0.000 0.497 225 G N 2.687 111.741 108.800 0.424 0.000 2.583 225 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 225 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 225 G C 0.031 175.137 174.900 0.344 0.000 1.203 225 G CA 0.534 45.884 45.100 0.417 0.000 0.987 225 G HN 0.425 nan 8.290 nan 0.000 0.554 226 D N 0.800 121.340 120.400 0.233 0.000 2.388 226 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 226 D C 1.287 177.606 176.300 0.031 0.000 1.133 226 D CA 0.924 55.051 54.000 0.212 0.000 0.831 226 D CB -0.204 40.785 40.800 0.315 0.000 0.962 226 D HN 0.506 nan 8.370 nan 0.000 0.502 227 S N -0.198 115.536 115.700 0.057 0.000 2.563 227 S HA -0.034 4.436 4.470 -0.000 0.000 0.284 227 S C 0.273 174.989 174.600 0.193 0.000 1.331 227 S CA -0.117 58.148 58.200 0.109 0.000 1.047 227 S CB 0.415 63.705 63.200 0.150 0.000 0.859 227 S HN 0.230 nan 8.310 nan 0.000 0.514 228 H N 1.250 120.382 119.070 0.103 0.000 2.581 228 H HA 0.262 4.818 4.556 -0.000 0.000 0.369 228 H C -0.659 174.808 175.328 0.231 0.000 1.351 228 H CA -0.045 56.100 56.048 0.162 0.000 1.434 228 H CB 0.162 29.999 29.762 0.125 0.000 1.558 228 H HN 0.692 nan 8.280 nan 0.000 0.608 229 Y N 0.317 120.794 120.300 0.294 0.000 2.442 229 Y HA 0.228 4.778 4.550 -0.000 0.000 0.330 229 Y C 0.086 176.053 175.900 0.113 0.000 1.129 229 Y CA 0.309 58.583 58.100 0.290 0.000 1.365 229 Y CB 0.461 39.068 38.460 0.245 0.000 1.233 229 Y HN 0.416 nan 8.280 nan 0.000 0.529 230 S N 4.207 119.466 115.700 -0.735 0.000 2.542 230 S HA 0.311 4.780 4.470 -0.000 0.000 0.293 230 S C 0.376 174.509 174.600 -0.778 0.000 1.089 230 S CA -0.952 56.886 58.200 -0.604 0.000 0.961 230 S CB 0.885 63.833 63.200 -0.420 0.000 1.062 230 S HN 0.855 nan 8.310 nan 0.000 0.483 231 N N 1.796 120.230 118.700 -0.443 0.000 2.453 231 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 231 N C 0.584 175.825 175.510 -0.448 0.000 1.041 231 N CA 1.008 53.837 53.050 -0.369 0.000 0.900 231 N CB -0.287 37.992 38.487 -0.346 0.000 0.961 231 N HN 0.649 nan 8.380 nan 0.000 0.443 232 Y N -0.559 119.499 120.300 -0.404 0.000 2.632 232 Y HA -0.048 4.502 4.550 -0.000 0.000 0.301 232 Y C 1.397 176.988 175.900 -0.515 0.000 1.172 232 Y CA 0.199 58.070 58.100 -0.383 0.000 1.328 232 Y CB -0.306 37.989 38.460 -0.276 0.000 1.016 232 Y HN 0.029 nan 8.280 nan 0.000 0.529 233 Y N -0.496 119.632 120.300 -0.286 0.000 2.224 233 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 233 Y C 2.458 178.222 175.900 -0.227 0.000 1.146 233 Y CA 0.629 58.564 58.100 -0.275 0.000 1.182 233 Y CB -0.967 37.314 38.460 -0.298 0.000 0.983 233 Y HN 0.123 nan 8.280 nan 0.000 0.524 234 A N -0.242 122.558 122.820 -0.034 0.000 1.969 234 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 234 A C 2.328 179.889 177.584 -0.038 0.000 1.169 234 A CA 1.613 53.632 52.037 -0.031 0.000 0.635 234 A CB -0.563 18.414 19.000 -0.039 0.000 0.810 234 A HN 0.387 nan 8.150 nan 0.000 0.445 235 K N -0.770 119.578 120.400 -0.087 0.000 2.057 235 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 235 K C 1.793 178.447 176.600 0.089 0.000 1.049 235 K CA 1.748 58.021 56.287 -0.024 0.000 0.931 235 K CB -0.311 32.183 32.500 -0.009 0.000 0.714 235 K HN 0.792 nan 8.250 nan 0.000 0.440 236 H N -1.621 117.535 119.070 0.143 0.000 2.389 236 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 236 H C 2.035 177.441 175.328 0.131 0.000 1.081 236 H CA 0.602 56.780 56.048 0.217 0.000 1.345 236 H CB 0.013 29.940 29.762 0.275 0.000 1.393 236 H HN 0.380 nan 8.280 nan 0.000 0.520 237 G N 0.742 109.625 108.800 0.138 0.000 2.422 237 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 237 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 237 G C 1.486 176.409 174.900 0.039 0.000 1.140 237 G CA 0.608 45.736 45.100 0.047 0.000 0.775 237 G HN 0.326 nan 8.290 nan 0.000 0.545 238 N N 0.644 119.363 118.700 0.031 0.000 2.300 238 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 238 N C 1.875 177.365 175.510 -0.032 0.000 1.016 238 N CA 0.805 53.857 53.050 0.004 0.000 0.876 238 N CB -0.017 38.469 38.487 -0.001 0.000 0.979 238 N HN 0.483 nan 8.380 nan 0.000 0.432 239 E N -0.940 119.219 120.200 -0.070 0.000 2.460 239 E HA 0.095 4.444 4.350 -0.000 0.000 0.200 239 E C -0.229 176.051 176.600 -0.532 0.000 1.011 239 E CA 0.229 56.465 56.400 -0.272 0.000 0.912 239 E CB 0.487 29.999 29.700 -0.313 0.000 0.953 239 E HN 0.344 nan 8.360 nan 0.000 0.494 240 H N -0.186 118.891 119.070 0.012 0.000 2.928 240 H HA 0.231 4.787 4.556 -0.000 0.000 0.371 240 H C -0.984 174.331 175.328 -0.022 0.000 1.186 240 H CA -0.680 55.350 56.048 -0.030 0.000 1.134 240 H CB 1.381 31.106 29.762 -0.061 0.000 1.824 240 H HN -0.062 nan 8.280 nan 0.000 0.554 241 Q N 2.242 122.104 119.800 0.103 0.000 2.349 241 Q HA 0.384 4.724 4.340 -0.000 0.000 0.254 241 Q C -0.985 175.023 176.000 0.014 0.000 0.980 241 Q CA -0.477 55.356 55.803 0.050 0.000 0.924 241 Q CB 0.282 29.050 28.738 0.050 0.000 1.209 241 Q HN 0.460 nan 8.270 nan 0.000 0.445 242 I N 4.092 124.648 120.570 -0.024 0.000 2.378 242 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 242 I C -0.028 175.985 176.117 -0.174 0.000 0.992 242 I CA -0.583 60.663 61.300 -0.091 0.000 1.154 242 I CB 1.631 39.563 38.000 -0.112 0.000 1.315 242 I HN 0.648 nan 8.210 nan 0.000 0.448 243 D N 4.139 124.355 120.400 -0.307 0.000 2.527 243 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 243 D C 0.309 176.225 176.300 -0.639 0.000 1.029 243 D CA 1.157 54.787 54.000 -0.617 0.000 0.951 243 D CB 0.387 40.463 40.800 -1.207 0.000 1.093 243 D HN 0.156 nan 8.370 nan 0.000 0.464 244 V N 1.048 120.629 119.914 -0.555 0.000 2.417 244 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 244 V C -0.271 175.637 176.094 -0.310 0.000 1.024 244 V CA -0.953 61.082 62.300 -0.441 0.000 0.861 244 V CB 1.382 32.955 31.823 -0.416 0.000 0.985 244 V HN 0.218 nan 8.190 nan 0.000 0.436 245 A N 6.033 128.645 122.820 -0.347 0.000 2.330 245 A HA 0.891 5.211 4.320 -0.000 0.000 0.313 245 A C -0.964 176.399 177.584 -0.369 0.000 1.124 245 A CA -0.497 51.369 52.037 -0.286 0.000 0.774 245 A CB 0.840 19.617 19.000 -0.372 0.000 1.198 245 A HN 0.791 nan 8.150 nan 0.000 0.465 246 L N 2.166 123.170 121.223 -0.364 0.000 2.317 246 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 246 L C 0.600 177.185 176.870 -0.474 0.000 1.024 246 L CA -0.297 54.114 54.840 -0.714 0.000 0.810 246 L CB 2.276 43.614 42.059 -1.202 0.000 1.240 246 L HN 0.830 nan 8.230 nan 0.000 0.427 247 G N 0.447 109.051 108.800 -0.327 0.000 2.706 247 G HA2 0.384 4.344 3.960 -0.000 0.000 0.297 247 G HA3 0.384 4.344 3.960 -0.000 0.000 0.297 247 G C -1.225 173.984 174.900 0.514 0.000 1.403 247 G CA -0.428 44.775 45.100 0.170 0.000 0.954 247 G HN 0.364 nan 8.290 nan 0.000 0.500 248 S N 0.926 116.951 115.700 0.541 0.000 2.465 248 S HA 0.205 4.675 4.470 -0.000 0.000 0.307 248 S C -0.530 174.279 174.600 0.349 0.000 1.187 248 S CA -0.129 58.330 58.200 0.431 0.000 1.141 248 S CB -0.406 62.939 63.200 0.241 0.000 1.108 248 S HN 0.439 nan 8.310 nan 0.000 0.525 249 Y N 2.911 123.378 120.300 0.278 0.000 2.453 249 Y HA 0.717 5.267 4.550 -0.000 0.000 0.326 249 Y C 0.360 176.388 175.900 0.214 0.000 1.186 249 Y CA -0.388 57.830 58.100 0.196 0.000 1.200 249 Y CB 1.322 39.872 38.460 0.149 0.000 1.247 249 Y HN 0.669 nan 8.280 nan 0.000 0.482 250 G N 3.204 111.690 108.800 -0.524 0.000 2.361 250 G HA2 0.257 4.217 3.960 -0.000 0.000 0.299 250 G HA3 0.257 4.217 3.960 -0.000 0.000 0.299 250 G C -2.043 172.727 174.900 -0.217 0.000 1.544 250 G CA -1.156 43.766 45.100 -0.296 0.000 0.860 250 G HN 0.571 nan 8.290 nan 0.000 0.610 251 E N 1.043 121.211 120.200 -0.053 0.000 2.052 251 E HA 0.263 4.613 4.350 -0.000 0.000 0.283 251 E C 0.296 176.909 176.600 0.022 0.000 1.071 251 E CA -0.477 55.907 56.400 -0.027 0.000 0.851 251 E CB 0.146 29.827 29.700 -0.031 0.000 1.066 251 E HN 0.352 nan 8.360 nan 0.000 0.396 252 N N 5.935 124.659 118.700 0.040 0.000 2.468 252 N HA 0.108 4.848 4.740 -0.000 0.000 0.265 252 N C -2.211 173.220 175.510 -0.131 0.000 1.199 252 N CA -0.893 52.164 53.050 0.012 0.000 0.928 252 N CB 0.564 39.097 38.487 0.077 0.000 1.059 252 N HN 0.378 nan 8.380 nan 0.000 0.467 253 P HA 0.044 nan 4.420 nan 0.000 0.270 253 P C 0.204 177.444 177.300 -0.100 0.000 1.223 253 P CA -0.293 62.674 63.100 -0.222 0.000 0.785 253 P CB 0.711 32.222 31.700 -0.314 0.000 0.923 254 R N 1.299 121.757 120.500 -0.070 0.000 2.504 254 R HA 0.188 4.528 4.340 -0.000 0.000 0.291 254 R C 0.964 177.251 176.300 -0.021 0.000 0.974 254 R CA 1.286 57.367 56.100 -0.033 0.000 1.077 254 R CB -1.041 29.244 30.300 -0.025 0.000 0.926 254 R HN 0.839 nan 8.270 nan 0.000 0.407 255 G N 3.814 112.613 108.800 -0.001 0.000 2.143 255 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 255 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 255 G C -0.040 174.875 174.900 0.025 0.000 0.991 255 G CA 0.270 45.377 45.100 0.012 0.000 0.689 255 G HN 0.570 nan 8.290 nan 0.000 0.522 256 I N 0.044 120.632 120.570 0.031 0.000 2.647 256 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 256 I C -0.472 175.704 176.117 0.100 0.000 1.078 256 I CA -0.808 60.532 61.300 0.068 0.000 1.048 256 I CB 2.654 40.692 38.000 0.063 0.000 1.239 256 I HN -0.011 nan 8.210 nan 0.000 0.421 257 T N 2.704 117.342 114.554 0.140 0.000 3.077 257 T HA 0.215 4.565 4.350 -0.000 0.000 0.359 257 T C -0.230 174.571 174.700 0.169 0.000 1.108 257 T CA -0.335 61.859 62.100 0.157 0.000 1.170 257 T CB 0.981 69.964 68.868 0.192 0.000 1.045 257 T HN 0.649 nan 8.240 nan 0.000 0.505 258 D N 1.227 121.662 120.400 0.059 0.000 2.480 258 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 258 D C 0.611 176.724 176.300 -0.310 0.000 1.120 258 D CA 0.318 54.257 54.000 -0.102 0.000 0.835 258 D CB 0.520 41.291 40.800 -0.049 0.000 1.204 258 D HN 0.141 nan 8.370 nan 0.000 0.513 262 S N 0.550 116.459 115.700 0.349 0.000 2.399 262 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 262 S C 2.371 177.015 174.600 0.073 0.000 1.022 262 S CA 1.189 59.477 58.200 0.147 0.000 0.983 262 S CB -1.110 62.176 63.200 0.144 0.000 0.803 262 S HN 1.345 nan 8.310 nan 0.000 0.480 263 A N 2.007 124.880 122.820 0.087 0.000 1.929 263 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 263 A C 1.135 178.716 177.584 -0.006 0.000 1.176 263 A CA 0.928 52.998 52.037 0.055 0.000 0.628 263 A CB -0.638 18.388 19.000 0.044 0.000 0.816 263 A HN 0.471 nan 8.150 nan 0.000 0.444 270 E N 0.812 120.833 120.200 -0.298 0.000 2.072 270 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 270 E C 2.591 179.215 176.600 0.040 0.000 0.985 270 E CA 1.425 57.888 56.400 0.105 0.000 0.801 270 E CB -0.083 29.794 29.700 0.297 0.000 0.750 270 E HN 0.392 nan 8.360 nan 0.000 0.452 271 A N 0.737 123.557 122.820 -0.001 0.000 1.969 271 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 271 A C 2.043 179.589 177.584 -0.064 0.000 1.169 271 A CA 0.788 52.835 52.037 0.017 0.000 0.635 271 A CB -0.334 18.727 19.000 0.103 0.000 0.810 271 A HN 0.301 nan 8.150 nan 0.000 0.445 272 L N -1.225 119.882 121.223 -0.193 0.000 2.558 272 L HA 0.062 4.402 4.340 -0.000 0.000 0.225 272 L C -0.000 176.777 176.870 -0.156 0.000 1.128 272 L CA 0.204 54.895 54.840 -0.248 0.000 0.868 272 L CB -0.623 41.134 42.059 -0.503 0.000 1.006 272 L HN 0.499 nan 8.230 nan 0.000 0.454 273 N N 0.085 118.729 118.700 -0.092 0.000 2.727 273 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 273 N C 0.197 175.683 175.510 -0.041 0.000 1.048 273 N CA 0.250 53.290 53.050 -0.016 0.000 0.714 273 N CB -0.660 37.837 38.487 0.016 0.000 0.959 273 N HN 0.463 nan 8.380 nan 0.000 0.544 274 A N 0.228 122.969 122.820 -0.132 0.000 2.296 274 A HA 0.331 4.651 4.320 -0.000 0.000 0.264 274 A C 1.231 178.815 177.584 0.001 0.000 1.097 274 A CA -0.030 51.911 52.037 -0.159 0.000 0.811 274 A CB 0.593 19.396 19.000 -0.329 0.000 1.072 274 A HN 0.227 nan 8.150 nan 0.000 0.495 275 K N -0.605 119.785 120.400 -0.016 0.000 2.370 275 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 275 K C -0.583 176.085 176.600 0.113 0.000 1.070 275 K CA 0.640 57.006 56.287 0.131 0.000 0.998 275 K CB 0.677 33.324 32.500 0.245 0.000 0.911 275 K HN 0.414 nan 8.250 nan 0.000 0.533 276 V N 1.821 121.701 119.914 -0.056 0.000 2.686 276 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 276 V C -0.782 175.151 176.094 -0.268 0.000 1.065 276 V CA -0.932 61.291 62.300 -0.128 0.000 0.894 276 V CB 2.458 34.174 31.823 -0.178 0.000 1.004 276 V HN -0.242 nan 8.190 nan 0.000 0.424 277 V N 6.115 125.882 119.914 -0.244 0.000 2.407 277 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 277 V C -0.420 175.500 176.094 -0.290 0.000 1.018 277 V CA -0.289 61.806 62.300 -0.342 0.000 0.842 277 V CB 1.672 33.229 31.823 -0.444 0.000 0.996 277 V HN 0.704 nan 8.190 nan 0.000 0.426 278 I N 7.861 128.215 120.570 -0.361 0.000 2.389 278 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 278 I C -2.332 173.591 176.117 -0.323 0.000 0.999 278 I CA -2.049 59.056 61.300 -0.326 0.000 1.129 278 I CB 2.678 40.409 38.000 -0.448 0.000 1.288 278 I HN 0.406 nan 8.210 nan 0.000 0.444 279 P HA 0.280 nan 4.420 nan 0.000 0.279 279 P C -1.119 176.278 177.300 0.163 0.000 1.239 279 P CA 0.122 63.212 63.100 -0.017 0.000 0.789 279 P CB 0.668 32.287 31.700 -0.135 0.000 0.933 280 F N -0.947 119.076 119.950 0.122 0.000 2.726 280 F HA 0.473 5.000 4.527 -0.000 0.000 0.324 280 F C 0.986 177.052 175.800 0.444 0.000 1.140 280 F CA -1.266 56.794 58.000 0.100 0.000 0.964 280 F CB 1.476 40.263 39.000 -0.357 0.000 1.399 280 F HN 0.520 nan 8.300 nan 0.000 0.491 281 H N -0.448 118.793 119.070 0.285 0.000 4.291 281 H HA -0.236 4.320 4.556 -0.000 0.000 0.127 281 H C 1.314 176.704 175.328 0.102 0.000 0.703 281 H CA 1.375 57.441 56.048 0.029 0.000 1.250 281 H CB -1.184 28.521 29.762 -0.095 0.000 0.705 281 H HN 0.819 nan 8.280 nan 0.000 0.553 282 H N 0.679 119.991 119.070 0.403 0.000 2.555 282 H HA -0.016 4.540 4.556 -0.000 0.000 0.269 282 H C 1.496 176.977 175.328 0.254 0.000 0.988 282 H CA 1.035 57.251 56.048 0.280 0.000 1.178 282 H CB 0.017 29.968 29.762 0.316 0.000 1.373 282 H HN 0.703 nan 8.280 nan 0.000 0.588 283 D N 1.009 121.324 120.400 -0.142 0.000 2.240 283 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 283 D C 1.968 178.167 176.300 -0.167 0.000 0.963 283 D CA 0.015 53.896 54.000 -0.199 0.000 0.863 283 D CB -0.304 40.237 40.800 -0.432 0.000 0.973 283 D HN 0.391 nan 8.370 nan 0.000 0.501 284 I N -0.727 119.707 120.570 -0.226 0.000 2.480 284 I HA 0.077 4.247 4.170 -0.000 0.000 0.251 284 I C 0.055 175.908 176.117 -0.440 0.000 1.124 284 I CA 0.411 61.418 61.300 -0.488 0.000 1.444 284 I CB 0.236 37.760 38.000 -0.795 0.000 1.098 284 I HN -0.065 nan 8.210 nan 0.000 0.428 285 W N 0.411 121.791 121.300 0.134 0.000 2.475 285 W HA 0.281 4.941 4.660 -0.000 0.000 0.317 285 W C 1.803 178.436 176.519 0.189 0.000 1.046 285 W CA -0.305 57.150 57.345 0.184 0.000 1.215 285 W CB 1.309 30.930 29.460 0.268 0.000 1.335 285 W HN -0.010 nan 8.180 nan 0.000 0.471 286 S N 1.090 117.056 115.700 0.442 0.000 2.368 286 S HA -0.359 4.111 4.470 -0.000 0.000 0.226 286 S C 1.613 176.340 174.600 0.212 0.000 1.044 286 S CA 2.020 60.378 58.200 0.263 0.000 1.062 286 S CB -0.563 62.761 63.200 0.207 0.000 0.931 286 S HN 0.696 nan 8.310 nan 0.000 0.440 287 N N 1.291 120.110 118.700 0.199 0.000 2.453 287 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 287 N C 0.712 176.139 175.510 -0.138 0.000 1.041 287 N CA 0.828 53.878 53.050 -0.000 0.000 0.900 287 N CB -0.828 37.596 38.487 -0.105 0.000 0.961 287 N HN 0.582 nan 8.380 nan 0.000 0.443 288 F N 0.817 120.848 119.950 0.135 0.000 2.647 288 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 288 F C 1.007 176.858 175.800 0.085 0.000 1.106 288 F CA -0.751 57.306 58.000 0.095 0.000 1.313 288 F CB -0.027 39.051 39.000 0.130 0.000 1.007 288 F HN -0.027 nan 8.300 nan 0.000 0.536 289 Q N 2.390 122.318 119.800 0.214 0.000 2.264 289 Q HA 0.290 4.630 4.340 -0.000 0.000 0.296 289 Q C -0.570 175.506 176.000 0.127 0.000 1.103 289 Q CA 0.019 55.929 55.803 0.177 0.000 0.967 289 Q CB 0.536 29.358 28.738 0.141 0.000 1.090 289 Q HN 0.370 nan 8.270 nan 0.000 0.379 290 A N 4.262 127.170 122.820 0.147 0.000 2.413 290 A HA 0.361 4.681 4.320 -0.000 0.000 0.307 290 A C -1.300 176.401 177.584 0.195 0.000 1.087 290 A CA -0.819 51.256 52.037 0.064 0.000 0.750 290 A CB 1.711 20.545 19.000 -0.277 0.000 1.296 290 A HN 0.769 nan 8.150 nan 0.000 0.423 291 D N 1.598 122.123 120.400 0.208 0.000 2.396 291 D HA 0.441 5.081 4.640 -0.000 0.000 0.225 291 D C -1.799 174.674 176.300 0.289 0.000 1.121 291 D CA -1.853 52.283 54.000 0.226 0.000 0.853 291 D CB 1.395 42.291 40.800 0.161 0.000 1.043 291 D HN 0.085 nan 8.370 nan 0.000 0.500 292 P HA -0.113 nan 4.420 nan 0.000 0.222 292 P C 1.247 178.518 177.300 -0.048 0.000 1.147 292 P CA 0.666 63.745 63.100 -0.034 0.000 0.790 292 P CB 0.349 32.001 31.700 -0.080 0.000 0.780 293 Q N 0.158 119.984 119.800 0.042 0.000 2.234 293 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 293 Q C 1.917 177.945 176.000 0.047 0.000 0.980 293 Q CA 1.293 57.121 55.803 0.041 0.000 0.869 293 Q CB -0.582 28.193 28.738 0.062 0.000 0.912 293 Q HN 0.500 nan 8.270 nan 0.000 0.436 294 E N 0.264 120.506 120.200 0.069 0.000 2.114 294 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 294 E C 2.041 178.673 176.600 0.053 0.000 1.008 294 E CA 1.084 57.535 56.400 0.084 0.000 0.810 294 E CB -0.245 29.545 29.700 0.150 0.000 0.739 294 E HN 0.371 nan 8.360 nan 0.000 0.456 295 I N 0.481 121.029 120.570 -0.038 0.000 2.179 295 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 295 I C 2.616 178.788 176.117 0.092 0.000 1.088 295 I CA 1.015 62.291 61.300 -0.041 0.000 1.357 295 I CB -0.170 37.699 38.000 -0.219 0.000 1.051 295 I HN -0.011 nan 8.210 nan 0.000 0.409 296 R N 1.037 121.580 120.500 0.071 0.000 2.073 296 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 296 R C 2.104 178.539 176.300 0.226 0.000 1.134 296 R CA 1.810 57.998 56.100 0.148 0.000 0.952 296 R CB -0.946 29.394 30.300 0.067 0.000 0.850 296 R HN 0.159 nan 8.270 nan 0.000 0.433 297 V N 0.970 120.968 119.914 0.141 0.000 2.287 297 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 297 V C 2.391 178.567 176.094 0.136 0.000 1.053 297 V CA 2.054 64.425 62.300 0.119 0.000 1.027 297 V CB -0.526 31.346 31.823 0.081 0.000 0.646 297 V HN 0.313 nan 8.190 nan 0.000 0.447 298 L N -1.707 119.608 121.223 0.153 0.000 2.093 298 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 298 L C 2.323 179.325 176.870 0.220 0.000 1.085 298 L CA 2.013 56.947 54.840 0.157 0.000 0.755 298 L CB -0.546 41.607 42.059 0.156 0.000 0.904 298 L HN 0.533 nan 8.230 nan 0.000 0.435 299 W N 1.341 122.705 121.300 0.107 0.000 2.335 299 W HA -0.138 4.522 4.660 -0.000 0.000 0.311 299 W C 1.731 178.306 176.519 0.092 0.000 1.213 299 W CA 1.006 58.438 57.345 0.145 0.000 1.274 299 W CB 0.079 29.604 29.460 0.107 0.000 1.148 299 W HN -0.017 nan 8.180 nan 0.000 0.498 303 K N 1.585 121.607 120.400 -0.628 0.000 2.074 303 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 303 K C 0.928 177.198 176.600 -0.550 0.000 1.048 303 K CA 2.185 58.007 56.287 -0.775 0.000 0.926 303 K CB -0.136 31.646 32.500 -1.197 0.000 0.713 303 K HN -0.003 nan 8.250 nan 0.000 0.444 304 D N 0.637 120.790 120.400 -0.412 0.000 2.123 304 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 304 D C 2.162 178.314 176.300 -0.248 0.000 0.976 304 D CA 0.899 54.734 54.000 -0.275 0.000 0.831 304 D CB -0.119 40.557 40.800 -0.207 0.000 0.974 304 D HN 0.291 nan 8.370 nan 0.000 0.469 305 R N 0.404 120.745 120.500 -0.265 0.000 2.092 305 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 305 R C 1.879 178.035 176.300 -0.240 0.000 1.119 305 R CA 0.733 56.704 56.100 -0.215 0.000 0.970 305 R CB 0.028 30.215 30.300 -0.190 0.000 0.864 305 R HN 0.151 nan 8.270 nan 0.000 0.440 306 L N 0.152 121.147 121.223 -0.380 0.000 2.667 306 L HA 0.212 4.552 4.340 -0.000 0.000 0.232 306 L C 0.038 176.721 176.870 -0.312 0.000 1.138 306 L CA -0.103 54.508 54.840 -0.382 0.000 0.921 306 L CB 0.253 41.964 42.059 -0.580 0.000 1.180 306 L HN 0.062 nan 8.230 nan 0.000 0.487 307 K N 0.323 120.556 120.400 -0.277 0.000 3.156 307 K HA -0.224 4.096 4.320 -0.000 0.000 0.266 307 K C -0.768 175.815 176.600 -0.029 0.000 0.966 307 K CA 0.276 56.479 56.287 -0.140 0.000 0.719 307 K CB -1.388 31.074 32.500 -0.064 0.000 1.333 307 K HN 0.076 nan 8.250 nan 0.000 0.468 308 Y N 0.048 120.256 120.300 -0.154 0.000 2.717 308 Y HA 0.054 4.604 4.550 -0.000 0.000 0.330 308 Y C 1.791 177.633 175.900 -0.096 0.000 1.217 308 Y CA 0.452 58.442 58.100 -0.182 0.000 1.506 308 Y CB 0.603 38.740 38.460 -0.537 0.000 1.268 308 Y HN 0.324 nan 8.280 nan 0.000 0.561 309 G N 3.925 112.871 108.800 0.242 0.000 3.434 309 G HA2 0.261 4.221 3.960 -0.000 0.000 0.258 309 G HA3 0.261 4.221 3.960 -0.000 0.000 0.258 309 G C -0.374 174.693 174.900 0.278 0.000 1.128 309 G CA -0.111 45.118 45.100 0.216 0.000 0.792 309 G HN 0.469 nan 8.290 nan 0.000 0.539 310 F N -1.588 118.496 119.950 0.224 0.000 2.620 310 F HA 0.840 5.367 4.527 -0.000 0.000 0.320 310 F C -0.622 175.302 175.800 0.207 0.000 1.069 310 F CA -1.885 56.193 58.000 0.130 0.000 0.953 310 F CB 1.573 40.566 39.000 -0.012 0.000 1.322 310 F HN -0.313 nan 8.300 nan 0.000 0.479 311 K N 2.008 122.470 120.400 0.104 0.000 2.318 311 K HA 0.523 4.843 4.320 -0.000 0.000 0.249 311 K C -2.837 173.581 176.600 -0.303 0.000 0.942 311 K CA -1.987 54.065 56.287 -0.392 0.000 0.808 311 K CB 2.333 34.514 32.500 -0.532 0.000 1.189 311 K HN 0.391 nan 8.250 nan 0.000 0.428 312 P HA 0.209 nan 4.420 nan 0.000 0.276 312 P C -1.170 176.066 177.300 -0.106 0.000 1.252 312 P CA -0.274 62.670 63.100 -0.260 0.000 0.802 312 P CB 0.569 32.098 31.700 -0.285 0.000 1.035 313 F N 1.110 120.927 119.950 -0.222 0.000 2.689 313 F HA 0.435 4.962 4.527 -0.000 0.000 0.332 313 F C -1.100 174.648 175.800 -0.087 0.000 1.209 313 F CA -0.862 57.050 58.000 -0.147 0.000 1.028 313 F CB 0.898 39.775 39.000 -0.204 0.000 1.291 313 F HN 0.058 nan 8.300 nan 0.000 0.500 314 I N 6.376 126.634 120.570 -0.520 0.000 2.301 314 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 314 I C -0.498 175.410 176.117 -0.349 0.000 1.046 314 I CA -0.293 60.836 61.300 -0.285 0.000 1.282 314 I CB 0.280 38.222 38.000 -0.097 0.000 1.409 314 I HN 0.522 nan 8.210 nan 0.000 0.484 315 W N 5.982 127.151 121.300 -0.219 0.000 2.166 315 W HA 0.378 5.038 4.660 -0.000 0.000 0.364 315 W C -0.147 176.545 176.519 0.289 0.000 1.344 315 W CA -0.443 56.891 57.345 -0.018 0.000 1.471 315 W CB 1.043 30.503 29.460 -0.001 0.000 1.220 315 W HN 0.330 nan 8.180 nan 0.000 0.666 316 Q N 1.032 121.072 119.800 0.400 0.000 2.372 316 Q HA 0.312 4.652 4.340 -0.000 0.000 0.273 316 Q C -0.896 175.036 176.000 -0.114 0.000 1.078 316 Q CA -1.058 54.853 55.803 0.180 0.000 0.806 316 Q CB 1.973 30.694 28.738 -0.029 0.000 1.332 316 Q HN 0.165 nan 8.270 nan 0.000 0.435 317 V N 1.353 121.011 119.914 -0.427 0.000 2.599 317 V HA 0.251 4.371 4.120 -0.000 0.000 0.300 317 V C 1.425 177.306 176.094 -0.355 0.000 1.034 317 V CA 1.827 63.639 62.300 -0.814 0.000 1.115 317 V CB 0.293 31.479 31.823 -1.061 0.000 0.934 317 V HN 1.091 nan 8.190 nan 0.000 0.485 318 G N 3.639 112.201 108.800 -0.396 0.000 2.217 318 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 318 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 318 G C 0.583 175.680 174.900 0.329 0.000 0.990 318 G CA -0.060 44.931 45.100 -0.181 0.000 0.627 318 G HN 1.364 nan 8.290 nan 0.000 0.522 319 G N -0.058 108.775 108.800 0.055 0.000 2.539 319 G HA2 0.502 4.462 3.960 -0.000 0.000 0.258 319 G HA3 0.502 4.462 3.960 -0.000 0.000 0.258 319 G C -0.097 174.897 174.900 0.156 0.000 1.202 319 G CA 0.398 45.460 45.100 -0.064 0.000 0.851 319 G HN 0.538 nan 8.290 nan 0.000 0.556 320 K N -0.170 120.451 120.400 0.368 0.000 2.123 320 K HA 0.579 4.899 4.320 -0.000 0.000 0.259 320 K C -1.693 175.146 176.600 0.398 0.000 0.960 320 K CA -0.783 55.611 56.287 0.180 0.000 0.872 320 K CB 1.259 33.715 32.500 -0.073 0.000 1.079 320 K HN 0.302 nan 8.250 nan 0.000 0.440 321 F N 1.653 121.597 119.950 -0.011 0.000 2.529 321 F HA 0.369 4.896 4.527 -0.000 0.000 0.320 321 F C -1.177 174.420 175.800 -0.339 0.000 1.118 321 F CA -0.347 57.465 58.000 -0.315 0.000 0.915 321 F CB 2.170 40.682 39.000 -0.814 0.000 1.161 321 F HN 0.382 nan 8.300 nan 0.000 0.445 322 T N 6.056 120.087 114.554 -0.872 0.000 2.772 322 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 322 T C -1.054 173.090 174.700 -0.926 0.000 0.994 322 T CA -0.342 61.351 62.100 -0.677 0.000 0.951 322 T CB 0.667 69.268 68.868 -0.445 0.000 0.933 322 T HN 0.632 nan 8.240 nan 0.000 0.447 323 W N 6.868 127.629 121.300 -0.898 0.000 2.315 323 W HA 0.291 4.951 4.660 -0.000 0.000 0.316 323 W C -2.317 173.879 176.519 -0.539 0.000 1.211 323 W CA -2.697 54.209 57.345 -0.731 0.000 1.201 323 W CB 1.702 30.562 29.460 -1.001 0.000 1.184 323 W HN 0.460 nan 8.180 nan 0.000 0.544 324 P HA -0.013 nan 4.420 nan 0.000 0.261 324 P C 1.401 178.217 177.300 -0.806 0.000 1.268 324 P CA 0.207 62.422 63.100 -1.476 0.000 0.833 324 P CB 0.454 31.092 31.700 -1.770 0.000 1.231 325 L N 0.687 121.527 121.223 -0.639 0.000 2.081 325 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 325 L C 1.542 178.114 176.870 -0.496 0.000 1.080 325 L CA 1.928 56.480 54.840 -0.481 0.000 0.754 325 L CB -1.019 40.810 42.059 -0.383 0.000 0.893 325 L HN -0.067 nan 8.230 nan 0.000 0.433 326 D N -1.274 118.683 120.400 -0.737 0.000 2.339 326 D HA -0.044 4.596 4.640 -0.000 0.000 0.217 326 D C 1.901 177.821 176.300 -0.633 0.000 1.050 326 D CA 0.204 53.727 54.000 -0.795 0.000 0.856 326 D CB 0.074 40.086 40.800 -1.313 0.000 0.922 326 D HN 0.474 nan 8.370 nan 0.000 0.518 327 K N 0.404 120.551 120.400 -0.422 0.000 2.209 327 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 327 K C 0.428 176.899 176.600 -0.215 0.000 1.048 327 K CA 1.126 57.329 56.287 -0.140 0.000 0.940 327 K CB 0.194 32.673 32.500 -0.035 0.000 0.729 327 K HN -0.171 nan 8.250 nan 0.000 0.451 328 D N 0.191 120.438 120.400 -0.255 0.000 2.395 328 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 328 D C 0.500 176.632 176.300 -0.281 0.000 1.110 328 D CA 0.004 53.818 54.000 -0.311 0.000 0.835 328 D CB 0.325 41.022 40.800 -0.171 0.000 0.965 328 D HN 0.211 nan 8.370 nan 0.000 0.505 329 N N 0.162 118.794 118.700 -0.113 0.000 2.331 329 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 329 N C 0.658 176.387 175.510 0.364 0.000 1.019 329 N CA 0.273 53.417 53.050 0.155 0.000 0.881 329 N CB 0.048 38.686 38.487 0.251 0.000 0.972 329 N HN 0.094 nan 8.380 nan 0.000 0.435 330 F N -0.801 119.351 119.950 0.337 0.000 2.559 330 F HA -0.330 4.197 4.527 -0.000 0.000 0.681 330 F C 0.090 175.869 175.800 -0.035 0.000 0.488 330 F CA 1.488 59.577 58.000 0.149 0.000 0.759 330 F CB -0.776 38.237 39.000 0.021 0.000 1.634 330 F HN 0.024 nan 8.300 nan 0.000 0.264 331 E N -0.958 119.338 120.200 0.160 0.000 2.246 331 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 331 E C -1.327 175.280 176.600 0.011 0.000 0.880 331 E CA -0.851 55.501 56.400 -0.081 0.000 0.762 331 E CB 2.069 31.795 29.700 0.043 0.000 1.180 331 E HN 0.205 nan 8.360 nan 0.000 0.416 332 Y N 3.215 123.356 120.300 -0.265 0.000 2.336 332 Y HA 0.185 4.735 4.550 -0.000 0.000 0.331 332 Y C -0.565 175.395 175.900 0.100 0.000 1.211 332 Y CA 0.193 58.341 58.100 0.079 0.000 1.346 332 Y CB 0.688 39.281 38.460 0.222 0.000 1.271 332 Y HN 0.500 nan 8.280 nan 0.000 0.538 333 H N 4.942 123.565 119.070 -0.745 0.000 2.806 333 H HA 0.242 4.798 4.556 -0.000 0.000 0.367 333 H C -1.363 173.384 175.328 -0.968 0.000 1.136 333 H CA -0.759 54.912 56.048 -0.628 0.000 1.178 333 H CB 0.932 30.558 29.762 -0.226 0.000 1.718 333 H HN 0.735 nan 8.280 nan 0.000 0.540 334 Y N 2.509 122.534 120.300 -0.458 0.000 2.550 334 Y HA 0.076 4.626 4.550 -0.000 0.000 0.343 334 Y C -1.553 174.406 175.900 0.099 0.000 1.245 334 Y CA -1.418 56.656 58.100 -0.044 0.000 1.462 334 Y CB -0.357 38.141 38.460 0.063 0.000 1.340 334 Y HN 0.476 nan 8.280 nan 0.000 0.604 335 P HA 0.013 nan 4.420 nan 0.000 0.258 335 P C -0.070 177.333 177.300 0.172 0.000 1.172 335 P CA 0.512 63.721 63.100 0.181 0.000 0.762 335 P CB 0.457 32.273 31.700 0.195 0.000 0.764 336 R N 2.246 122.817 120.500 0.119 0.000 2.275 336 R HA 0.323 4.663 4.340 -0.000 0.000 0.199 336 R C 0.869 177.207 176.300 0.063 0.000 0.989 336 R CA 0.336 56.501 56.100 0.107 0.000 1.016 336 R CB 0.144 30.468 30.300 0.041 0.000 0.918 336 R HN 0.709 nan 8.270 nan 0.000 0.473 337 G N -0.995 107.837 108.800 0.054 0.000 2.307 337 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.348 337 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.348 337 G C -0.642 174.303 174.900 0.076 0.000 1.603 337 G CA -0.959 44.190 45.100 0.082 0.000 0.961 337 G HN -0.035 nan 8.290 nan 0.000 0.686 338 F N 1.040 121.027 119.950 0.061 0.000 2.074 338 F HA 0.215 4.742 4.527 -0.000 0.000 0.290 338 F C 1.553 177.376 175.800 0.037 0.000 1.118 338 F CA 2.308 60.341 58.000 0.056 0.000 1.199 338 F CB -0.176 38.860 39.000 0.060 0.000 1.012 338 F HN 0.804 nan 8.300 nan 0.000 0.472 339 D N 0.000 120.563 120.400 0.272 0.000 6.856 339 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 339 D CA 0.000 54.091 54.000 0.152 0.000 0.868 339 D CB 0.000 40.855 40.800 0.092 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683