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 3ifp_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGI LQPSQTLSLT cSFSGFSLST NGMGVSWIRQ PSGKGLEWLA DATA SEQUENCE HIYWDEDKRY NPSLKSRLTI SKDTSNNQVF LKITNVDTAD TATYYcARRR DATA SEQUENCE IIYDVEDYFD YWGQGTTLTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV PR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.980 176.094 -0.190 0.000 1.182 2 V CA 0.000 62.164 62.300 -0.226 0.000 1.235 2 V CB 0.000 31.471 31.823 -0.586 0.000 1.184 3 T N 2.636 117.185 114.554 -0.007 0.000 2.883 3 T HA 0.963 5.313 4.350 -0.001 0.000 0.301 3 T C -1.377 173.411 174.700 0.147 0.000 1.158 3 T CA -0.824 61.314 62.100 0.063 0.000 1.007 3 T CB 2.264 71.158 68.868 0.044 0.000 1.186 3 T HN 0.429 nan 8.240 nan 0.000 0.499 4 L N 0.605 121.924 121.223 0.161 0.000 2.409 4 L HA 0.751 5.090 4.340 -0.001 0.000 0.262 4 L C -0.536 176.407 176.870 0.123 0.000 0.992 4 L CA -0.767 54.170 54.840 0.162 0.000 0.817 4 L CB 2.424 44.586 42.059 0.171 0.000 1.350 4 L HN 0.859 nan 8.230 nan 0.000 0.411 5 K N 1.579 122.037 120.400 0.095 0.000 2.613 5 K HA 0.528 4.848 4.320 -0.001 0.000 0.248 5 K C -1.273 175.389 176.600 0.103 0.000 0.959 5 K CA -0.555 55.788 56.287 0.094 0.000 0.855 5 K CB 1.382 33.923 32.500 0.069 0.000 1.143 5 K HN 0.583 nan 8.250 nan 0.000 0.437 6 E N 1.321 121.602 120.200 0.134 0.000 2.313 6 E HA 0.254 4.603 4.350 -0.001 0.000 0.276 6 E C -0.841 175.860 176.600 0.169 0.000 1.031 6 E CA -0.171 56.349 56.400 0.200 0.000 0.857 6 E CB 1.495 31.360 29.700 0.276 0.000 1.040 6 E HN 0.552 nan 8.360 nan 0.000 0.408 7 S N 0.527 116.337 115.700 0.183 0.000 2.627 7 S HA 0.970 5.440 4.470 -0.001 0.000 0.283 7 S C -0.075 174.588 174.600 0.106 0.000 1.127 7 S CA -0.616 57.657 58.200 0.122 0.000 0.863 7 S CB 2.135 65.395 63.200 0.100 0.000 1.121 7 S HN 0.781 nan 8.310 nan 0.000 0.479 8 G N 0.311 109.144 108.800 0.055 0.000 2.352 8 G HA2 0.458 4.418 3.960 -0.001 0.000 0.302 8 G HA3 0.458 4.418 3.960 -0.001 0.000 0.302 8 G C -3.641 171.254 174.900 -0.007 0.000 1.370 8 G CA -0.923 44.183 45.100 0.010 0.000 0.918 8 G HN 0.675 nan 8.290 nan 0.000 0.610 9 P HA 0.497 nan 4.420 nan 0.000 0.287 9 P C 0.472 177.758 177.300 -0.024 0.000 1.294 9 P CA 0.125 63.211 63.100 -0.022 0.000 0.776 9 P CB 1.252 32.934 31.700 -0.029 0.000 0.889 10 G N 3.827 112.624 108.800 -0.004 0.000 2.403 10 G HA2 0.512 4.472 3.960 -0.001 0.000 0.259 10 G HA3 0.512 4.472 3.960 -0.001 0.000 0.259 10 G C -0.190 174.722 174.900 0.020 0.000 1.244 10 G CA -0.547 44.557 45.100 0.007 0.000 0.849 10 G HN 0.627 nan 8.290 nan 0.000 0.532 11 I N 0.250 120.847 120.570 0.045 0.000 8.102 11 I HA -0.208 3.962 4.170 -0.001 0.000 0.126 11 I C -0.280 175.873 176.117 0.060 0.000 1.850 11 I CA 0.167 61.517 61.300 0.083 0.000 2.038 11 I CB -0.979 37.084 38.000 0.105 0.000 3.769 11 I HN 0.393 nan 8.210 nan 0.000 0.169 12 L N 6.313 127.573 121.223 0.063 0.000 2.277 12 L HA 0.610 4.950 4.340 -0.001 0.000 0.254 12 L C -0.278 176.622 176.870 0.050 0.000 1.044 12 L CA -0.789 54.072 54.840 0.035 0.000 0.842 12 L CB 2.018 44.079 42.059 0.003 0.000 1.422 12 L HN 0.496 nan 8.230 nan 0.000 0.422 13 Q N 0.357 120.172 119.800 0.025 0.000 2.348 13 Q HA 0.427 4.767 4.340 -0.001 0.000 0.271 13 Q C -2.528 173.474 176.000 0.003 0.000 1.067 13 Q CA -2.150 53.662 55.803 0.015 0.000 0.839 13 Q CB 1.578 30.319 28.738 0.005 0.000 1.354 13 Q HN 0.222 nan 8.270 nan 0.000 0.447 14 P HA -0.161 nan 4.420 nan 0.000 0.258 14 P C 0.202 177.497 177.300 -0.009 0.000 1.172 14 P CA 1.251 64.348 63.100 -0.005 0.000 0.762 14 P CB 0.417 32.109 31.700 -0.012 0.000 0.764 15 S N 0.617 116.311 115.700 -0.010 0.000 1.935 15 S HA -0.183 4.287 4.470 -0.001 0.000 0.248 15 S C 0.355 174.944 174.600 -0.019 0.000 1.122 15 S CA 0.262 58.454 58.200 -0.014 0.000 1.319 15 S CB -2.072 61.120 63.200 -0.015 0.000 1.625 15 S HN 0.491 nan 8.310 nan 0.000 0.569 16 Q N 1.360 121.150 119.800 -0.018 0.000 2.535 16 Q HA 0.489 4.829 4.340 -0.001 0.000 0.228 16 Q C -0.210 175.770 176.000 -0.034 0.000 1.062 16 Q CA 0.682 56.471 55.803 -0.023 0.000 0.967 16 Q CB 0.309 29.036 28.738 -0.018 0.000 1.273 16 Q HN 0.429 nan 8.270 nan 0.000 0.554 17 T N 1.562 116.091 114.554 -0.042 0.000 2.767 17 T HA 0.355 4.705 4.350 -0.001 0.000 0.284 17 T C -0.846 173.809 174.700 -0.075 0.000 0.973 17 T CA -0.563 61.503 62.100 -0.057 0.000 0.996 17 T CB 0.456 69.291 68.868 -0.056 0.000 0.927 17 T HN 0.249 nan 8.240 nan 0.000 0.456 18 L N 4.149 125.310 121.223 -0.104 0.000 2.290 18 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 18 L C -0.298 176.475 176.870 -0.163 0.000 1.078 18 L CA 0.261 55.011 54.840 -0.149 0.000 0.815 18 L CB 0.846 42.774 42.059 -0.219 0.000 1.162 18 L HN 0.513 nan 8.230 nan 0.000 0.435 19 S N 6.550 122.165 115.700 -0.142 0.000 2.566 19 S HA 0.616 5.086 4.470 -0.001 0.000 0.324 19 S C -0.470 174.055 174.600 -0.124 0.000 1.081 19 S CA -0.554 57.570 58.200 -0.126 0.000 1.105 19 S CB 0.779 63.928 63.200 -0.085 0.000 0.981 19 S HN 0.538 nan 8.310 nan 0.000 0.464 20 L N 2.766 123.874 121.223 -0.191 0.000 2.325 20 L HA 0.598 4.938 4.340 -0.001 0.000 0.278 20 L C -0.065 176.852 176.870 0.077 0.000 1.023 20 L CA -0.429 54.299 54.840 -0.186 0.000 0.811 20 L CB 1.989 43.696 42.059 -0.586 0.000 1.249 20 L HN 0.508 nan 8.230 nan 0.000 0.431 21 T N 0.834 115.543 114.554 0.258 0.000 2.829 21 T HA 0.272 4.621 4.350 -0.001 0.000 0.280 21 T C -0.962 173.987 174.700 0.416 0.000 0.999 21 T CA -0.379 61.955 62.100 0.389 0.000 0.983 21 T CB 1.620 70.700 68.868 0.353 0.000 0.968 21 T HN 0.609 nan 8.240 nan 0.000 0.446 22 c N 3.476 122.258 118.600 0.305 0.000 2.321 22 c HA 0.658 5.228 4.570 -0.001 0.000 0.323 22 c C 0.134 174.243 174.090 0.033 0.000 1.191 22 c CA -0.451 55.955 56.329 0.128 0.000 1.455 22 c CB -0.954 41.482 42.510 -0.123 0.000 2.083 22 c HN 0.863 nan 8.230 nan 0.000 0.442 23 S N 5.745 121.459 115.700 0.022 0.000 2.438 23 S HA 0.682 5.151 4.470 -0.001 0.000 0.293 23 S C -0.425 174.154 174.600 -0.035 0.000 1.141 23 S CA -0.357 57.794 58.200 -0.081 0.000 1.080 23 S CB 0.275 63.430 63.200 -0.074 0.000 0.978 23 S HN 0.716 nan 8.310 nan 0.000 0.479 24 F N 0.914 120.765 119.950 -0.165 0.000 2.613 24 F HA 0.948 5.474 4.527 -0.001 0.000 0.342 24 F C 0.090 175.704 175.800 -0.310 0.000 1.066 24 F CA -0.995 56.872 58.000 -0.222 0.000 1.002 24 F CB 1.072 39.885 39.000 -0.312 0.000 1.319 24 F HN 0.514 nan 8.300 nan 0.000 0.495 25 S N -1.651 114.007 115.700 -0.070 0.000 2.595 25 S HA 0.621 5.091 4.470 -0.001 0.000 0.270 25 S C -0.121 174.439 174.600 -0.067 0.000 1.145 25 S CA -0.407 57.698 58.200 -0.157 0.000 0.825 25 S CB 0.914 64.032 63.200 -0.137 0.000 1.107 25 S HN 2.419 nan 8.310 nan 0.000 0.461 26 G N 0.013 108.786 108.800 -0.045 0.000 2.234 26 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.235 26 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.235 26 G C -0.174 174.822 174.900 0.161 0.000 0.997 26 G CA 0.537 45.660 45.100 0.039 0.000 0.623 26 G HN 1.981 nan 8.290 nan 0.000 0.514 27 F N -0.646 119.354 119.950 0.083 0.000 2.726 27 F HA 0.896 5.422 4.527 -0.001 0.000 0.324 27 F C -0.379 175.536 175.800 0.192 0.000 1.140 27 F CA -1.137 56.905 58.000 0.071 0.000 0.964 27 F CB 1.399 40.388 39.000 -0.018 0.000 1.399 27 F HN 0.449 nan 8.300 nan 0.000 0.491 28 S N 0.579 116.454 115.700 0.291 0.000 2.557 28 S HA 0.483 4.953 4.470 -0.001 0.000 0.291 28 S C -0.202 174.574 174.600 0.293 0.000 1.116 28 S CA -0.703 57.645 58.200 0.247 0.000 0.992 28 S CB 1.374 64.665 63.200 0.152 0.000 1.028 28 S HN 0.881 nan 8.310 nan 0.000 0.484 29 L N 3.906 125.310 121.223 0.302 0.000 2.675 29 L HA 0.059 4.399 4.340 -0.001 0.000 0.238 29 L C 1.784 178.816 176.870 0.270 0.000 1.155 29 L CA 0.671 55.666 54.840 0.257 0.000 0.881 29 L CB -0.165 42.039 42.059 0.243 0.000 1.008 29 L HN 0.837 nan 8.230 nan 0.000 0.443 30 S N -3.691 112.144 115.700 0.225 0.000 2.535 30 S HA 0.044 4.514 4.470 -0.001 0.000 0.214 30 S C 0.888 175.576 174.600 0.146 0.000 0.980 30 S CA -0.398 57.936 58.200 0.224 0.000 0.907 30 S CB -0.209 63.093 63.200 0.169 0.000 0.790 30 S HN 0.188 nan 8.310 nan 0.000 0.510 31 T N 4.658 119.257 114.554 0.075 0.000 2.784 31 T HA 0.166 4.516 4.350 -0.001 0.000 0.291 31 T C 0.110 174.611 174.700 -0.332 0.000 0.942 31 T CA -0.178 61.889 62.100 -0.055 0.000 1.161 31 T CB -0.191 68.671 68.868 -0.010 0.000 0.885 31 T HN 0.482 nan 8.240 nan 0.000 0.534 32 N N 2.687 121.108 118.700 -0.465 0.000 2.030 32 N HA 0.027 4.767 4.740 -0.001 0.000 0.292 32 N C 1.388 176.237 175.510 -1.101 0.000 1.315 32 N CA 1.862 54.325 53.050 -0.978 0.000 0.810 32 N CB -0.242 37.987 38.487 -0.429 0.000 1.048 32 N HN 0.899 nan 8.380 nan 0.000 0.492 33 G N 2.128 109.634 108.800 -2.156 0.000 2.234 33 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.235 33 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.235 33 G C 0.313 175.016 174.900 -0.327 0.000 0.997 33 G CA 0.304 44.727 45.100 -1.129 0.000 0.623 33 G HN 0.735 nan 8.290 nan 0.000 0.514 34 M N 1.438 120.894 119.600 -0.240 0.000 2.232 34 M HA 0.552 5.032 4.480 -0.001 0.000 0.321 34 M C 0.773 177.189 176.300 0.194 0.000 1.101 34 M CA 1.340 56.637 55.300 -0.005 0.000 1.181 34 M CB 0.878 33.492 32.600 0.023 0.000 1.432 34 M HN 1.275 nan 8.290 nan 0.000 0.457 35 G N 1.453 110.255 108.800 0.002 0.000 2.519 35 G HA2 0.576 4.536 3.960 -0.001 0.000 0.292 35 G HA3 0.576 4.536 3.960 -0.001 0.000 0.292 35 G C -2.268 172.479 174.900 -0.255 0.000 1.507 35 G CA -0.787 44.245 45.100 -0.113 0.000 0.806 35 G HN 0.740 nan 8.290 nan 0.000 0.523 36 V N 0.555 120.218 119.914 -0.418 0.000 2.823 36 V HA 0.872 4.992 4.120 -0.001 0.000 0.312 36 V C 0.339 176.220 176.094 -0.356 0.000 1.072 36 V CA -0.250 61.855 62.300 -0.325 0.000 0.937 36 V CB 1.719 33.355 31.823 -0.312 0.000 1.013 36 V HN 1.382 nan 8.190 nan 0.000 0.430 37 S N 1.888 117.562 115.700 -0.045 0.000 2.709 37 S HA 0.802 5.272 4.470 -0.001 0.000 0.302 37 S C -1.739 172.784 174.600 -0.128 0.000 1.127 37 S CA -0.767 57.508 58.200 0.125 0.000 0.905 37 S CB 1.869 65.544 63.200 0.792 0.000 1.151 37 S HN 0.536 nan 8.310 nan 0.000 0.510 38 W N 0.157 121.403 121.300 -0.090 0.000 2.632 38 W HA 0.763 5.423 4.660 -0.000 0.000 0.328 38 W C -0.786 175.652 176.519 -0.135 0.000 1.044 38 W CA -0.572 56.719 57.345 -0.090 0.000 1.225 38 W CB 1.555 30.980 29.460 -0.058 0.000 1.396 38 W HN 0.569 nan 8.180 nan 0.000 0.499 39 I N 3.770 124.464 120.570 0.206 0.000 2.569 39 I HA 0.486 4.656 4.170 -0.001 0.000 0.290 39 I C -0.375 175.880 176.117 0.231 0.000 1.088 39 I CA -1.320 60.080 61.300 0.168 0.000 1.047 39 I CB 2.065 40.115 38.000 0.084 0.000 1.237 39 I HN 0.416 nan 8.210 nan 0.000 0.421 40 R N 4.840 125.378 120.500 0.062 0.000 2.803 40 R HA 0.721 5.061 4.340 -0.001 0.000 0.276 40 R C -1.229 175.025 176.300 -0.076 0.000 0.978 40 R CA -0.883 55.093 56.100 -0.206 0.000 0.939 40 R CB 2.309 32.134 30.300 -0.791 0.000 1.179 40 R HN 0.621 nan 8.270 nan 0.000 0.472 41 Q N 2.599 122.340 119.800 -0.098 0.000 2.295 41 Q HA 0.381 4.721 4.340 -0.001 0.000 0.259 41 Q C -2.647 173.342 176.000 -0.019 0.000 0.966 41 Q CA -2.184 53.629 55.803 0.017 0.000 0.763 41 Q CB 2.633 31.473 28.738 0.171 0.000 1.283 41 Q HN 0.488 nan 8.270 nan 0.000 0.445 42 P HA -0.044 nan 4.420 nan 0.000 0.270 42 P C -0.599 176.723 177.300 0.037 0.000 1.223 42 P CA -0.003 63.104 63.100 0.012 0.000 0.785 42 P CB 0.743 32.456 31.700 0.023 0.000 0.923 43 S N 1.798 117.527 115.700 0.048 0.000 2.515 43 S HA 0.306 4.776 4.470 -0.001 0.000 0.285 43 S C 1.178 175.810 174.600 0.054 0.000 1.265 43 S CA 0.624 58.857 58.200 0.055 0.000 1.079 43 S CB -1.654 61.586 63.200 0.067 0.000 0.877 43 S HN 0.905 nan 8.310 nan 0.000 0.493 44 G N 4.036 112.866 108.800 0.051 0.000 2.246 44 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.273 44 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.273 44 G C 0.067 174.992 174.900 0.040 0.000 1.055 44 G CA 0.478 45.605 45.100 0.045 0.000 0.851 44 G HN 0.688 nan 8.290 nan 0.000 0.500 45 K N -1.267 119.159 120.400 0.042 0.000 2.137 45 K HA 0.722 5.042 4.320 -0.001 0.000 0.251 45 K C 0.714 177.340 176.600 0.043 0.000 1.048 45 K CA -0.175 56.136 56.287 0.040 0.000 0.873 45 K CB 0.830 33.354 32.500 0.040 0.000 1.442 45 K HN 0.413 nan 8.250 nan 0.000 0.467 46 G N 0.510 109.338 108.800 0.046 0.000 2.502 46 G HA2 0.519 4.479 3.960 -0.001 0.000 0.305 46 G HA3 0.519 4.479 3.960 -0.001 0.000 0.305 46 G C -0.527 174.418 174.900 0.074 0.000 1.190 46 G CA -0.662 44.471 45.100 0.055 0.000 0.933 46 G HN 0.261 nan 8.290 nan 0.000 0.503 47 L N 0.376 121.656 121.223 0.094 0.000 2.319 47 L HA 0.314 4.654 4.340 -0.001 0.000 0.280 47 L C 0.525 177.481 176.870 0.143 0.000 1.099 47 L CA -0.112 54.812 54.840 0.139 0.000 0.828 47 L CB 1.139 43.302 42.059 0.174 0.000 1.150 47 L HN 0.580 nan 8.230 nan 0.000 0.442 48 E N 3.286 123.567 120.200 0.136 0.000 2.165 48 E HA 0.125 4.475 4.350 -0.001 0.000 0.266 48 E C -1.317 175.405 176.600 0.204 0.000 0.889 48 E CA -0.844 55.648 56.400 0.153 0.000 0.756 48 E CB 1.000 30.754 29.700 0.090 0.000 1.131 48 E HN 0.480 nan 8.360 nan 0.000 0.411 49 W N 6.284 127.630 121.300 0.076 0.000 2.216 49 W HA 0.185 4.844 4.660 -0.000 0.000 0.326 49 W C -0.413 176.176 176.519 0.117 0.000 1.319 49 W CA -0.129 57.266 57.345 0.083 0.000 1.213 49 W CB 0.625 30.138 29.460 0.089 0.000 1.171 49 W HN 0.669 nan 8.180 nan 0.000 0.557 50 L N 4.064 124.845 121.223 -0.736 0.000 2.435 50 L HA 0.544 4.884 4.340 -0.001 0.000 0.195 50 L C 0.735 177.050 176.870 -0.924 0.000 1.072 50 L CA 0.362 54.862 54.840 -0.568 0.000 0.833 50 L CB -0.493 41.459 42.059 -0.180 0.000 1.081 50 L HN 0.530 nan 8.230 nan 0.000 0.485 51 A N -1.316 120.823 122.820 -1.134 0.000 2.583 51 A HA 0.582 4.902 4.320 -0.001 0.000 0.292 51 A C -1.974 175.442 177.584 -0.281 0.000 1.045 51 A CA -0.378 51.184 52.037 -0.791 0.000 0.672 51 A CB 1.038 19.779 19.000 -0.431 0.000 1.283 51 A HN 0.296 nan 8.150 nan 0.000 0.419 52 H N -0.134 118.869 119.070 -0.111 0.000 2.865 52 H HA 0.769 5.325 4.556 -0.001 0.000 0.362 52 H C -1.662 173.593 175.328 -0.122 0.000 1.114 52 H CA -0.408 55.669 56.048 0.048 0.000 1.208 52 H CB 1.353 31.293 29.762 0.296 0.000 1.727 52 H HN 0.821 nan 8.280 nan 0.000 0.534 53 I N 5.569 125.741 120.570 -0.663 0.000 2.465 53 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 53 I C -1.309 174.529 176.117 -0.465 0.000 1.014 53 I CA -0.659 60.416 61.300 -0.374 0.000 1.093 53 I CB 0.768 38.687 38.000 -0.134 0.000 1.267 53 I HN 0.627 nan 8.210 nan 0.000 0.431 54 Y N 4.958 125.214 120.300 -0.072 0.000 2.519 54 Y HA 0.187 4.737 4.550 -0.001 0.000 0.324 54 Y C 0.668 176.608 175.900 0.065 0.000 1.214 54 Y CA -0.206 57.931 58.100 0.061 0.000 1.260 54 Y CB 0.545 38.992 38.460 -0.020 0.000 1.311 54 Y HN 0.749 nan 8.280 nan 0.000 0.505 55 W N 0.702 122.118 121.300 0.192 0.000 2.363 55 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 55 W C 0.961 177.546 176.519 0.110 0.000 1.212 55 W CA 1.453 58.871 57.345 0.122 0.000 1.260 55 W CB -0.370 29.151 29.460 0.103 0.000 1.131 55 W HN 0.534 nan 8.180 nan 0.000 0.530 56 D N 0.632 120.391 120.400 -1.067 0.000 2.400 56 D HA -0.072 4.568 4.640 -0.001 0.000 0.243 56 D C 0.369 176.477 176.300 -0.320 0.000 1.184 56 D CA 0.863 54.413 54.000 -0.751 0.000 0.853 56 D CB -0.812 39.389 40.800 -0.999 0.000 0.944 56 D HN 0.472 nan 8.370 nan 0.000 0.501 57 E N -1.228 118.885 120.200 -0.144 0.000 3.680 57 E HA -0.227 4.123 4.350 -0.001 0.000 0.309 57 E C -0.122 176.477 176.600 -0.003 0.000 0.793 57 E CA 1.193 57.578 56.400 -0.026 0.000 1.083 57 E CB -1.239 28.455 29.700 -0.010 0.000 1.548 57 E HN 0.478 nan 8.360 nan 0.000 0.456 58 D N 0.458 120.831 120.400 -0.046 0.000 2.378 58 D HA 0.205 4.845 4.640 -0.001 0.000 0.238 58 D C 0.114 176.557 176.300 0.238 0.000 1.180 58 D CA 0.687 54.701 54.000 0.023 0.000 0.895 58 D CB 0.579 41.260 40.800 -0.199 0.000 1.192 58 D HN 0.076 nan 8.370 nan 0.000 0.438 59 K N 1.429 121.958 120.400 0.216 0.000 2.509 59 K HA 0.582 4.902 4.320 -0.001 0.000 0.266 59 K C -0.702 176.006 176.600 0.180 0.000 0.987 59 K CA -0.941 55.434 56.287 0.146 0.000 0.868 59 K CB 2.159 34.678 32.500 0.032 0.000 1.421 59 K HN 0.187 nan 8.250 nan 0.000 0.444 60 R N 1.530 122.053 120.500 0.040 0.000 2.522 60 R HA 0.307 4.647 4.340 -0.001 0.000 0.273 60 R C -1.884 174.446 176.300 0.050 0.000 1.133 60 R CA -0.636 55.588 56.100 0.207 0.000 0.969 60 R CB 1.095 31.648 30.300 0.422 0.000 1.235 60 R HN 0.604 nan 8.270 nan 0.000 0.433 61 Y N 0.942 121.385 120.300 0.237 0.000 2.429 61 Y HA 0.308 4.858 4.550 -0.000 0.000 0.342 61 Y C 1.011 177.006 175.900 0.158 0.000 1.004 61 Y CA -0.764 57.382 58.100 0.077 0.000 1.075 61 Y CB 1.413 39.898 38.460 0.041 0.000 1.214 61 Y HN 0.413 nan 8.280 nan 0.000 0.455 62 N N 4.394 123.173 118.700 0.132 0.000 2.414 62 N HA -0.026 4.714 4.740 -0.001 0.000 0.268 62 N C -2.113 173.521 175.510 0.208 0.000 1.286 62 N CA -0.818 52.383 53.050 0.251 0.000 0.896 62 N CB 1.100 39.655 38.487 0.113 0.000 1.093 62 N HN 0.361 nan 8.380 nan 0.000 0.480 63 P HA -0.074 nan 4.420 nan 0.000 0.223 63 P C 1.177 178.535 177.300 0.096 0.000 1.151 63 P CA 0.913 64.101 63.100 0.146 0.000 0.787 63 P CB 0.089 31.872 31.700 0.138 0.000 0.788 64 S N -1.511 114.249 115.700 0.100 0.000 2.561 64 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 64 S C 1.401 176.031 174.600 0.051 0.000 0.977 64 S CA 0.632 58.874 58.200 0.070 0.000 0.926 64 S CB -1.009 62.236 63.200 0.075 0.000 0.769 64 S HN 0.113 nan 8.310 nan 0.000 0.533 65 L N -0.495 120.759 121.223 0.052 0.000 2.948 65 L HA 0.381 4.721 4.340 -0.001 0.000 0.259 65 L C 0.896 177.761 176.870 -0.009 0.000 1.136 65 L CA -0.332 54.523 54.840 0.025 0.000 0.959 65 L CB -0.106 41.973 42.059 0.033 0.000 1.370 65 L HN 0.112 nan 8.230 nan 0.000 0.552 66 K N 1.818 122.219 120.400 0.002 0.000 2.258 66 K HA -0.051 4.269 4.320 -0.001 0.000 0.266 66 K C 0.587 177.086 176.600 -0.169 0.000 1.204 66 K CA 0.985 57.206 56.287 -0.110 0.000 1.206 66 K CB 0.197 32.687 32.500 -0.018 0.000 0.854 66 K HN 0.229 nan 8.250 nan 0.000 0.453 67 S N 3.229 118.794 115.700 -0.225 0.000 6.452 67 S HA -0.050 4.419 4.470 -0.001 0.000 0.061 67 S C 0.568 175.094 174.600 -0.124 0.000 1.296 67 S CA -0.336 57.774 58.200 -0.150 0.000 1.207 67 S CB -0.566 62.584 63.200 -0.083 0.000 1.220 67 S HN 0.778 nan 8.310 nan 0.000 0.486 68 R N 0.952 121.398 120.500 -0.090 0.000 2.310 68 R HA 0.371 4.711 4.340 -0.001 0.000 0.202 68 R C -0.054 176.203 176.300 -0.072 0.000 0.933 68 R CA 0.370 56.430 56.100 -0.067 0.000 1.054 68 R CB 0.051 30.328 30.300 -0.038 0.000 0.985 68 R HN 0.377 nan 8.270 nan 0.000 0.489 69 L N 0.266 121.427 121.223 -0.104 0.000 2.334 69 L HA 0.431 4.770 4.340 -0.001 0.000 0.273 69 L C -0.302 176.540 176.870 -0.047 0.000 1.013 69 L CA -0.509 54.310 54.840 -0.035 0.000 0.816 69 L CB 2.347 44.471 42.059 0.109 0.000 1.278 69 L HN -0.172 nan 8.230 nan 0.000 0.431 70 T N 3.253 117.877 114.554 0.116 0.000 3.109 70 T HA 0.469 4.819 4.350 -0.001 0.000 0.311 70 T C -0.862 173.972 174.700 0.223 0.000 1.011 70 T CA -0.269 61.954 62.100 0.205 0.000 1.026 70 T CB 1.691 70.597 68.868 0.063 0.000 1.047 70 T HN 0.351 nan 8.240 nan 0.000 0.448 71 I N 3.444 124.191 120.570 0.295 0.000 2.493 71 I HA 0.754 4.924 4.170 -0.001 0.000 0.298 71 I C -0.439 175.778 176.117 0.167 0.000 0.998 71 I CA -0.167 61.221 61.300 0.146 0.000 1.137 71 I CB 1.221 39.227 38.000 0.010 0.000 1.310 71 I HN 0.809 nan 8.210 nan 0.000 0.445 72 S N 5.743 121.571 115.700 0.213 0.000 2.565 72 S HA 0.575 5.045 4.470 -0.001 0.000 0.269 72 S C -1.241 173.536 174.600 0.295 0.000 1.153 72 S CA -1.091 57.253 58.200 0.240 0.000 0.835 72 S CB 1.921 65.273 63.200 0.254 0.000 1.122 72 S HN 0.687 nan 8.310 nan 0.000 0.462 73 K N -0.253 120.298 120.400 0.252 0.000 2.295 73 K HA 0.723 5.042 4.320 -0.001 0.000 0.239 73 K C -1.612 175.167 176.600 0.298 0.000 0.991 73 K CA -0.779 55.637 56.287 0.214 0.000 0.845 73 K CB 1.510 34.106 32.500 0.160 0.000 1.197 73 K HN 0.453 nan 8.250 nan 0.000 0.441 74 D N 1.508 122.055 120.400 0.244 0.000 2.502 74 D HA 0.099 4.739 4.640 -0.001 0.000 0.301 74 D C 0.429 176.813 176.300 0.140 0.000 1.202 74 D CA -0.370 53.774 54.000 0.240 0.000 0.878 74 D CB 0.741 41.752 40.800 0.352 0.000 1.062 74 D HN 0.697 nan 8.370 nan 0.000 0.499 75 T N -0.722 113.925 114.554 0.154 0.000 2.594 75 T HA -0.322 4.027 4.350 -0.001 0.000 0.266 75 T C 1.992 176.743 174.700 0.086 0.000 1.070 75 T CA 2.199 64.390 62.100 0.152 0.000 1.166 75 T CB -0.661 68.296 68.868 0.148 0.000 0.862 75 T HN 0.337 nan 8.240 nan 0.000 0.436 76 S N 2.361 118.099 115.700 0.064 0.000 2.383 76 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 76 S C 1.760 176.347 174.600 -0.021 0.000 1.030 76 S CA 1.257 59.474 58.200 0.027 0.000 1.002 76 S CB -0.545 62.675 63.200 0.034 0.000 0.829 76 S HN 0.464 nan 8.310 nan 0.000 0.467 77 N N 1.752 120.435 118.700 -0.029 0.000 2.251 77 N HA 0.192 4.931 4.740 -0.001 0.000 0.217 77 N C -0.739 174.615 175.510 -0.259 0.000 1.124 77 N CA -0.027 52.969 53.050 -0.090 0.000 0.843 77 N CB -0.340 38.141 38.487 -0.010 0.000 1.024 77 N HN 0.265 nan 8.380 nan 0.000 0.501 78 N N 1.473 119.943 118.700 -0.384 0.000 2.688 78 N HA -0.209 4.531 4.740 -0.001 0.000 0.258 78 N C -0.892 173.885 175.510 -1.221 0.000 1.016 78 N CA 0.946 53.325 53.050 -1.118 0.000 0.747 78 N CB -0.917 36.833 38.487 -1.228 0.000 0.895 78 N HN 0.516 nan 8.380 nan 0.000 0.543 79 Q N -1.118 118.415 119.800 -0.446 0.000 2.416 79 Q HA 0.726 5.066 4.340 -0.001 0.000 0.281 79 Q C -1.091 174.720 176.000 -0.316 0.000 1.067 79 Q CA -0.846 54.745 55.803 -0.355 0.000 0.809 79 Q CB 2.837 31.332 28.738 -0.404 0.000 1.418 79 Q HN 0.053 nan 8.270 nan 0.000 0.411 80 V N 2.291 121.934 119.914 -0.451 0.000 2.686 80 V HA 0.562 4.681 4.120 -0.001 0.000 0.306 80 V C -1.392 174.524 176.094 -0.296 0.000 1.065 80 V CA -0.623 61.505 62.300 -0.286 0.000 0.894 80 V CB 1.307 33.148 31.823 0.030 0.000 1.004 80 V HN 0.567 nan 8.190 nan 0.000 0.424 81 F N 4.809 124.954 119.950 0.325 0.000 2.538 81 F HA 0.841 5.367 4.527 -0.000 0.000 0.325 81 F C -0.324 175.518 175.800 0.070 0.000 1.066 81 F CA -1.066 57.061 58.000 0.211 0.000 0.946 81 F CB 1.807 40.862 39.000 0.091 0.000 1.199 81 F HN 0.344 nan 8.300 nan 0.000 0.473 82 L N 2.646 123.804 121.223 -0.108 0.000 2.410 82 L HA 0.565 4.905 4.340 -0.001 0.000 0.270 82 L C -1.118 175.576 176.870 -0.292 0.000 0.983 82 L CA -0.549 54.048 54.840 -0.404 0.000 0.822 82 L CB 1.750 43.068 42.059 -1.235 0.000 1.285 82 L HN 0.684 nan 8.230 nan 0.000 0.409 83 K N 5.670 125.975 120.400 -0.158 0.000 2.292 83 K HA 0.687 5.007 4.320 -0.001 0.000 0.257 83 K C -1.609 174.917 176.600 -0.124 0.000 0.940 83 K CA -0.539 55.668 56.287 -0.135 0.000 0.811 83 K CB 1.224 33.680 32.500 -0.074 0.000 1.120 83 K HN 0.731 nan 8.250 nan 0.000 0.428 84 I N 4.335 124.821 120.570 -0.139 0.000 2.382 84 I HA 0.164 4.334 4.170 -0.001 0.000 0.285 84 I C 0.169 176.239 176.117 -0.077 0.000 1.007 84 I CA -0.901 60.339 61.300 -0.099 0.000 1.142 84 I CB 1.734 39.675 38.000 -0.100 0.000 1.289 84 I HN 0.681 nan 8.210 nan 0.000 0.453 85 T N 1.463 115.980 114.554 -0.061 0.000 2.899 85 T HA 0.208 4.557 4.350 -0.001 0.000 0.295 85 T C 0.629 175.306 174.700 -0.038 0.000 1.033 85 T CA -0.523 61.547 62.100 -0.050 0.000 1.084 85 T CB 0.865 69.704 68.868 -0.049 0.000 0.979 85 T HN 0.678 nan 8.240 nan 0.000 0.532 86 N N 0.413 119.094 118.700 -0.033 0.000 2.642 86 N HA -0.173 4.567 4.740 -0.001 0.000 0.269 86 N C -0.122 175.378 175.510 -0.016 0.000 1.073 86 N CA 0.726 53.762 53.050 -0.023 0.000 0.748 86 N CB -1.687 36.788 38.487 -0.021 0.000 0.894 86 N HN 1.079 nan 8.380 nan 0.000 0.548 87 V N -1.354 118.551 119.914 -0.016 0.000 3.133 87 V HA 0.765 4.885 4.120 -0.001 0.000 0.305 87 V C 0.665 176.764 176.094 0.007 0.000 1.084 87 V CA -0.293 62.006 62.300 -0.002 0.000 1.089 87 V CB 1.772 33.592 31.823 -0.006 0.000 1.073 87 V HN 0.467 nan 8.190 nan 0.000 0.477 88 D N -0.152 120.261 120.400 0.022 0.000 2.664 88 D HA 0.338 4.977 4.640 -0.001 0.000 0.292 88 D C 1.046 177.369 176.300 0.038 0.000 1.214 88 D CA 0.334 54.347 54.000 0.021 0.000 0.932 88 D CB 1.982 42.790 40.800 0.013 0.000 1.420 88 D HN 0.877 nan 8.370 nan 0.000 0.471 89 T N -1.195 113.378 114.554 0.032 0.000 2.802 89 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 89 T C 1.753 176.487 174.700 0.057 0.000 1.062 89 T CA 1.790 63.917 62.100 0.045 0.000 1.133 89 T CB -0.434 68.448 68.868 0.024 0.000 0.852 89 T HN 0.382 nan 8.240 nan 0.000 0.485 90 A N 1.946 124.794 122.820 0.047 0.000 2.019 90 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 90 A C 2.009 179.635 177.584 0.069 0.000 1.164 90 A CA 1.509 53.576 52.037 0.050 0.000 0.644 90 A CB -0.519 18.505 19.000 0.039 0.000 0.805 90 A HN 0.561 nan 8.150 nan 0.000 0.449 91 D N -0.068 120.387 120.400 0.092 0.000 2.328 91 D HA 0.030 4.670 4.640 -0.001 0.000 0.226 91 D C -0.077 176.345 176.300 0.204 0.000 1.066 91 D CA 0.387 54.479 54.000 0.154 0.000 0.861 91 D CB -0.181 40.709 40.800 0.150 0.000 0.912 91 D HN 0.196 nan 8.370 nan 0.000 0.521 92 T N 1.496 116.135 114.554 0.142 0.000 2.817 92 T HA 0.431 4.781 4.350 -0.001 0.000 0.295 92 T C 0.247 175.016 174.700 0.114 0.000 0.958 92 T CA 0.045 62.236 62.100 0.152 0.000 1.157 92 T CB 0.811 69.760 68.868 0.134 0.000 0.898 92 T HN 0.177 nan 8.240 nan 0.000 0.536 93 A N 3.350 126.254 122.820 0.139 0.000 2.452 93 A HA 0.604 4.924 4.320 -0.001 0.000 0.294 93 A C -0.445 177.157 177.584 0.030 0.000 1.010 93 A CA -0.994 51.039 52.037 -0.007 0.000 0.613 93 A CB 0.710 19.559 19.000 -0.252 0.000 1.363 93 A HN 0.526 nan 8.150 nan 0.000 0.463 94 T N 1.324 115.821 114.554 -0.095 0.000 2.767 94 T HA 0.587 4.937 4.350 -0.001 0.000 0.288 94 T C -1.358 173.162 174.700 -0.301 0.000 0.963 94 T CA 0.518 62.544 62.100 -0.124 0.000 1.019 94 T CB -0.031 68.716 68.868 -0.202 0.000 0.923 94 T HN 0.331 nan 8.240 nan 0.000 0.468 95 Y N 2.618 122.812 120.300 -0.176 0.000 2.331 95 Y HA 0.486 5.036 4.550 -0.001 0.000 0.338 95 Y C -0.303 175.580 175.900 -0.028 0.000 0.976 95 Y CA -1.069 57.033 58.100 0.003 0.000 1.137 95 Y CB 0.713 39.257 38.460 0.139 0.000 1.172 95 Y HN 0.574 nan 8.280 nan 0.000 0.478 96 Y N 1.499 122.017 120.300 0.363 0.000 2.496 96 Y HA 0.591 5.141 4.550 -0.001 0.000 0.331 96 Y C 0.159 176.040 175.900 -0.032 0.000 1.140 96 Y CA -1.472 56.759 58.100 0.218 0.000 1.166 96 Y CB 1.300 39.936 38.460 0.293 0.000 1.249 96 Y HN 0.659 nan 8.280 nan 0.000 0.479 97 c N 0.502 118.974 118.600 -0.213 0.000 2.379 97 c HA 0.998 5.567 4.570 -0.001 0.000 0.323 97 c C -0.119 173.717 174.090 -0.423 0.000 1.262 97 c CA -0.827 55.104 56.329 -0.664 0.000 1.581 97 c CB -0.062 41.720 42.510 -1.213 0.000 2.221 97 c HN 0.993 nan 8.230 nan 0.000 0.497 98 A N 3.627 126.109 122.820 -0.563 0.000 2.380 98 A HA 0.869 5.189 4.320 -0.001 0.000 0.315 98 A C -0.319 177.117 177.584 -0.246 0.000 1.101 98 A CA -0.766 50.906 52.037 -0.608 0.000 0.771 98 A CB 1.044 19.169 19.000 -1.459 0.000 1.287 98 A HN 1.052 nan 8.150 nan 0.000 0.436 99 R N 0.517 120.927 120.500 -0.150 0.000 2.459 99 R HA 0.637 4.977 4.340 -0.001 0.000 0.281 99 R C -0.515 175.745 176.300 -0.066 0.000 1.050 99 R CA -0.359 55.616 56.100 -0.209 0.000 1.055 99 R CB 0.710 30.733 30.300 -0.462 0.000 1.045 99 R HN 0.784 nan 8.270 nan 0.000 0.495 100 R N 3.278 123.700 120.500 -0.130 0.000 2.542 100 R HA 0.217 4.557 4.340 -0.001 0.000 0.284 100 R C -1.217 174.981 176.300 -0.170 0.000 1.167 100 R CA -0.675 55.292 56.100 -0.222 0.000 1.000 100 R CB 0.924 30.946 30.300 -0.463 0.000 1.229 100 R HN 0.782 nan 8.270 nan 0.000 0.416 101 R N 5.328 125.696 120.500 -0.221 0.000 2.758 101 R HA 0.612 4.952 4.340 -0.001 0.000 0.265 101 R C 0.373 176.575 176.300 -0.163 0.000 1.016 101 R CA -0.783 55.227 56.100 -0.150 0.000 1.040 101 R CB 1.336 31.537 30.300 -0.166 0.000 1.152 101 R HN 0.591 nan 8.270 nan 0.000 0.503 102 I N -2.575 117.947 120.570 -0.080 0.000 4.371 102 I HA 0.400 4.570 4.170 -0.001 0.000 0.216 102 I C 0.661 176.677 176.117 -0.168 0.000 0.978 102 I CA -1.167 60.079 61.300 -0.090 0.000 1.572 102 I CB 0.437 38.462 38.000 0.043 0.000 1.275 102 I HN 0.520 nan 8.210 nan 0.000 0.399 103 I N -1.420 119.032 120.570 -0.198 0.000 4.588 103 I HA -0.363 3.807 4.170 -0.001 0.000 0.053 103 I C 0.092 175.919 176.117 -0.483 0.000 0.617 103 I CA 1.894 62.944 61.300 -0.417 0.000 0.853 103 I CB -2.511 35.063 38.000 -0.710 0.000 0.779 103 I HN 0.671 nan 8.210 nan 0.000 0.163 104 Y N 3.882 124.111 120.300 -0.118 0.000 2.353 104 Y HA 0.338 4.888 4.550 -0.001 0.000 0.340 104 Y C 1.439 177.247 175.900 -0.153 0.000 0.972 104 Y CA -0.540 57.490 58.100 -0.117 0.000 1.157 104 Y CB 0.268 38.659 38.460 -0.115 0.000 1.157 104 Y HN 0.275 nan 8.280 nan 0.000 0.495 105 D N 1.184 121.581 120.400 -0.005 0.000 2.350 105 D HA -0.138 4.502 4.640 -0.001 0.000 0.216 105 D C 1.218 177.467 176.300 -0.085 0.000 0.968 105 D CA 0.971 54.931 54.000 -0.068 0.000 0.894 105 D CB -0.370 40.406 40.800 -0.040 0.000 0.909 105 D HN 0.433 nan 8.370 nan 0.000 0.520 106 V N -2.889 117.000 119.914 -0.041 0.000 3.646 106 V HA 0.231 4.350 4.120 -0.001 0.000 0.277 106 V C 1.010 177.029 176.094 -0.125 0.000 1.274 106 V CA 0.196 62.489 62.300 -0.013 0.000 1.164 106 V CB -0.800 31.037 31.823 0.023 0.000 0.926 106 V HN 0.004 nan 8.190 nan 0.000 0.442 107 E N -0.386 119.583 120.200 -0.385 0.000 2.676 107 E HA 0.137 4.487 4.350 -0.001 0.000 0.225 107 E C -0.002 175.928 176.600 -1.117 0.000 0.944 107 E CA -0.102 55.911 56.400 -0.645 0.000 1.156 107 E CB 0.492 30.049 29.700 -0.239 0.000 1.117 107 E HN 0.379 nan 8.360 nan 0.000 0.523 108 D N 1.353 121.214 120.400 -0.899 0.000 2.517 108 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 108 D C -1.022 174.887 176.300 -0.652 0.000 1.158 108 D CA 0.223 53.846 54.000 -0.629 0.000 0.992 108 D CB -0.418 40.184 40.800 -0.329 0.000 1.058 108 D HN 0.141 nan 8.370 nan 0.000 0.516 109 Y N -1.155 118.982 120.300 -0.272 0.000 2.852 109 Y HA 0.372 4.922 4.550 -0.001 0.000 0.350 109 Y C -1.226 174.449 175.900 -0.374 0.000 1.272 109 Y CA -1.594 56.309 58.100 -0.329 0.000 1.086 109 Y CB 0.422 38.793 38.460 -0.148 0.000 1.408 109 Y HN -0.193 nan 8.280 nan 0.000 0.447 110 F N 2.712 122.784 119.950 0.203 0.000 2.451 110 F HA 0.229 4.756 4.527 -0.001 0.000 0.356 110 F C 0.577 176.467 175.800 0.150 0.000 1.178 110 F CA -1.107 56.925 58.000 0.053 0.000 1.210 110 F CB 0.147 39.116 39.000 -0.052 0.000 1.504 110 F HN 0.547 nan 8.300 nan 0.000 0.598 111 D N 0.193 120.716 120.400 0.205 0.000 2.194 111 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 111 D C -0.189 175.934 176.300 -0.294 0.000 0.964 111 D CA 1.055 54.974 54.000 -0.135 0.000 0.846 111 D CB -0.338 40.275 40.800 -0.312 0.000 0.962 111 D HN 0.257 nan 8.370 nan 0.000 0.490 112 Y N -1.084 119.349 120.300 0.222 0.000 2.361 112 Y HA 0.456 5.005 4.550 -0.001 0.000 0.337 112 Y C -0.810 175.201 175.900 0.186 0.000 0.965 112 Y CA -1.281 56.957 58.100 0.230 0.000 1.091 112 Y CB 1.313 39.848 38.460 0.124 0.000 1.182 112 Y HN -0.208 nan 8.280 nan 0.000 0.450 113 W N 1.023 122.409 121.300 0.143 0.000 2.781 113 W HA 0.719 5.379 4.660 -0.001 0.000 0.345 113 W C 0.440 177.022 176.519 0.104 0.000 1.085 113 W CA -1.340 56.036 57.345 0.052 0.000 1.198 113 W CB 1.377 30.780 29.460 -0.094 0.000 1.423 113 W HN 0.700 nan 8.180 nan 0.000 0.532 114 G N 1.047 110.049 108.800 0.337 0.000 2.653 114 G HA2 0.181 4.141 3.960 -0.001 0.000 0.265 114 G HA3 0.181 4.141 3.960 -0.001 0.000 0.265 114 G C 0.696 175.823 174.900 0.377 0.000 1.237 114 G CA -0.292 44.985 45.100 0.295 0.000 0.946 114 G HN 0.528 nan 8.290 nan 0.000 0.522 115 Q N -0.278 119.692 119.800 0.284 0.000 2.378 115 Q HA 0.202 4.542 4.340 -0.001 0.000 0.205 115 Q C 0.851 177.050 176.000 0.332 0.000 0.954 115 Q CA 1.121 57.083 55.803 0.265 0.000 0.901 115 Q CB -0.356 28.480 28.738 0.164 0.000 0.981 115 Q HN 1.856 nan 8.270 nan 0.000 0.483 116 G N 0.604 109.581 108.800 0.294 0.000 3.019 116 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 116 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 116 G C -0.906 173.991 174.900 -0.005 0.000 1.056 116 G CA 0.004 45.080 45.100 -0.040 0.000 0.774 116 G HN 0.325 nan 8.290 nan 0.000 0.583 117 T N 0.897 115.462 114.554 0.018 0.000 2.940 117 T HA 0.789 5.139 4.350 -0.001 0.000 0.288 117 T C 0.402 175.147 174.700 0.076 0.000 1.033 117 T CA 0.276 62.416 62.100 0.066 0.000 1.033 117 T CB 1.543 70.476 68.868 0.109 0.000 1.079 117 T HN 0.787 nan 8.240 nan 0.000 0.496 118 T N 3.181 117.775 114.554 0.066 0.000 2.824 118 T HA 0.661 5.011 4.350 -0.001 0.000 0.280 118 T C -1.129 173.627 174.700 0.093 0.000 0.995 118 T CA -0.399 61.749 62.100 0.079 0.000 1.009 118 T CB 0.763 69.653 68.868 0.038 0.000 0.955 118 T HN 0.418 nan 8.240 nan 0.000 0.452 119 L N 3.669 124.986 121.223 0.156 0.000 2.386 119 L HA 0.694 5.033 4.340 -0.001 0.000 0.271 119 L C -0.634 176.321 176.870 0.142 0.000 0.993 119 L CA -0.096 54.818 54.840 0.124 0.000 0.819 119 L CB 2.324 44.449 42.059 0.111 0.000 1.294 119 L HN 0.573 nan 8.230 nan 0.000 0.414 120 T N 3.963 118.592 114.554 0.125 0.000 2.809 120 T HA 0.579 4.929 4.350 -0.001 0.000 0.284 120 T C -0.837 173.972 174.700 0.181 0.000 0.992 120 T CA -0.422 61.782 62.100 0.174 0.000 0.957 120 T CB 1.480 70.464 68.868 0.194 0.000 0.942 120 T HN 0.313 nan 8.240 nan 0.000 0.439 121 V N 3.061 123.073 119.914 0.163 0.000 2.370 121 V HA 0.792 4.912 4.120 -0.001 0.000 0.283 121 V C 0.106 176.267 176.094 0.111 0.000 1.023 121 V CA -0.327 62.046 62.300 0.120 0.000 0.857 121 V CB 1.284 33.155 31.823 0.079 0.000 0.985 121 V HN 0.944 nan 8.190 nan 0.000 0.443 122 S N 2.628 118.377 115.700 0.083 0.000 2.552 122 S HA 0.479 4.949 4.470 -0.001 0.000 0.272 122 S C 0.294 174.832 174.600 -0.103 0.000 1.150 122 S CA 0.116 58.297 58.200 -0.032 0.000 0.849 122 S CB 2.164 65.323 63.200 -0.068 0.000 1.113 122 S HN 0.827 nan 8.310 nan 0.000 0.458 123 S N 1.220 116.816 115.700 -0.174 0.000 2.603 123 S HA 0.528 4.998 4.470 -0.001 0.000 0.232 123 S C 0.651 175.119 174.600 -0.221 0.000 1.016 123 S CA 0.141 58.254 58.200 -0.147 0.000 0.976 123 S CB 0.311 63.457 63.200 -0.091 0.000 0.921 123 S HN 1.080 nan 8.310 nan 0.000 0.516 124 A N 2.240 124.812 122.820 -0.413 0.000 2.483 124 A HA 0.397 4.717 4.320 -0.001 0.000 0.238 124 A C 0.337 177.694 177.584 -0.379 0.000 1.070 124 A CA 0.028 51.783 52.037 -0.469 0.000 0.770 124 A CB 0.215 18.747 19.000 -0.779 0.000 1.008 124 A HN 0.442 nan 8.150 nan 0.000 0.497 125 K N 0.562 120.871 120.400 -0.153 0.000 2.095 125 K HA 0.369 4.688 4.320 -0.001 0.000 0.252 125 K C -0.116 176.582 176.600 0.163 0.000 0.977 125 K CA -0.411 55.881 56.287 0.007 0.000 0.900 125 K CB 0.971 33.482 32.500 0.018 0.000 1.060 125 K HN 0.721 nan 8.250 nan 0.000 0.449 126 T N 2.194 116.888 114.554 0.233 0.000 2.849 126 T HA -0.011 4.338 4.350 -0.001 0.000 0.289 126 T C -0.145 174.702 174.700 0.244 0.000 1.010 126 T CA 0.524 62.794 62.100 0.284 0.000 1.161 126 T CB -0.016 68.950 68.868 0.163 0.000 0.989 126 T HN 0.443 nan 8.240 nan 0.000 0.523 127 T N 6.109 120.869 114.554 0.344 0.000 2.933 127 T HA 0.533 4.883 4.350 -0.001 0.000 0.305 127 T C -2.748 172.172 174.700 0.367 0.000 1.092 127 T CA -1.237 61.032 62.100 0.282 0.000 1.008 127 T CB 2.269 71.275 68.868 0.229 0.000 1.102 127 T HN 0.244 nan 8.240 nan 0.000 0.469 128 P HA 0.532 nan 4.420 nan 0.000 0.287 128 P C -2.797 174.574 177.300 0.119 0.000 1.270 128 P CA -2.230 61.015 63.100 0.242 0.000 0.844 128 P CB -0.031 31.757 31.700 0.146 0.000 1.068 129 P HA 0.185 nan 4.420 nan 0.000 0.272 129 P C -0.449 176.810 177.300 -0.068 0.000 1.230 129 P CA 0.035 63.111 63.100 -0.041 0.000 0.788 129 P CB 0.396 31.939 31.700 -0.262 0.000 0.949 130 S N 0.460 116.104 115.700 -0.092 0.000 2.442 130 S HA 0.396 4.865 4.470 -0.001 0.000 0.297 130 S C -0.346 173.936 174.600 -0.529 0.000 1.131 130 S CA -0.542 57.477 58.200 -0.302 0.000 1.092 130 S CB 0.397 63.455 63.200 -0.237 0.000 0.998 130 S HN 0.111 nan 8.310 nan 0.000 0.478 131 V N 4.913 124.473 119.914 -0.589 0.000 2.398 131 V HA 0.453 4.573 4.120 -0.001 0.000 0.286 131 V C -1.380 174.405 176.094 -0.515 0.000 1.026 131 V CA -0.619 61.408 62.300 -0.456 0.000 0.868 131 V CB 0.695 32.369 31.823 -0.248 0.000 0.982 131 V HN 0.785 nan 8.190 nan 0.000 0.443 132 Y N 5.841 126.148 120.300 0.012 0.000 2.338 132 Y HA 0.496 5.046 4.550 -0.001 0.000 0.333 132 Y C -2.311 173.613 175.900 0.040 0.000 0.968 132 Y CA -3.290 54.828 58.100 0.029 0.000 1.123 132 Y CB 2.032 40.515 38.460 0.037 0.000 1.165 132 Y HN 0.433 nan 8.280 nan 0.000 0.452 133 P HA 0.182 nan 4.420 nan 0.000 0.276 133 P C -0.790 176.608 177.300 0.163 0.000 1.253 133 P CA 0.031 63.227 63.100 0.161 0.000 0.766 133 P CB 0.953 32.743 31.700 0.149 0.000 0.845 134 L N 3.111 124.428 121.223 0.156 0.000 2.287 134 L HA 0.538 4.877 4.340 -0.001 0.000 0.280 134 L C 0.837 177.753 176.870 0.075 0.000 1.055 134 L CA -0.717 54.192 54.840 0.116 0.000 0.863 134 L CB 0.794 42.921 42.059 0.115 0.000 1.245 134 L HN 0.326 nan 8.230 nan 0.000 0.432 135 A N 4.639 127.512 122.820 0.088 0.000 2.293 135 A HA 0.827 5.147 4.320 -0.001 0.000 0.302 135 A C -2.167 175.461 177.584 0.073 0.000 1.119 135 A CA -1.250 50.839 52.037 0.087 0.000 0.823 135 A CB 0.201 19.324 19.000 0.205 0.000 1.097 135 A HN 0.439 nan 8.150 nan 0.000 0.491 136 P HA 0.273 nan 4.420 nan 0.000 0.272 136 P C 0.563 177.907 177.300 0.073 0.000 1.254 136 P CA 0.083 63.218 63.100 0.058 0.000 0.795 136 P CB 0.217 31.961 31.700 0.075 0.000 1.022 137 G N 0.598 109.430 108.800 0.053 0.000 2.113 137 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.263 137 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.263 137 G C 1.081 176.013 174.900 0.054 0.000 0.954 137 G CA 0.328 45.455 45.100 0.045 0.000 0.996 137 G HN 0.433 nan 8.290 nan 0.000 0.381 138 S N 1.622 117.352 115.700 0.049 0.000 2.559 138 S HA -0.280 4.189 4.470 -0.001 0.000 0.296 138 S C 1.357 175.985 174.600 0.045 0.000 1.206 138 S CA 2.014 60.242 58.200 0.047 0.000 1.088 138 S CB -0.229 62.991 63.200 0.033 0.000 0.943 138 S HN 1.983 nan 8.310 nan 0.000 0.467 139 A N -0.471 122.374 122.820 0.042 0.000 2.771 139 A HA 0.717 5.036 4.320 -0.001 0.000 0.301 139 A C -0.317 177.289 177.584 0.036 0.000 1.194 139 A CA 0.002 52.061 52.037 0.038 0.000 0.837 139 A CB 0.325 19.341 19.000 0.027 0.000 1.438 139 A HN 0.595 nan 8.150 nan 0.000 0.436 140 A N 1.180 124.027 122.820 0.046 0.000 2.284 140 A HA 0.855 5.174 4.320 -0.001 0.000 0.317 140 A C -0.107 177.500 177.584 0.039 0.000 1.120 140 A CA -0.618 51.444 52.037 0.041 0.000 0.900 140 A CB 0.735 19.763 19.000 0.047 0.000 1.319 140 A HN 0.705 nan 8.150 nan 0.000 0.494 141 Q N 0.236 120.057 119.800 0.034 0.000 2.303 141 Q HA 0.451 4.791 4.340 -0.001 0.000 0.257 141 Q C -0.678 175.342 176.000 0.034 0.000 0.941 141 Q CA -0.046 55.774 55.803 0.029 0.000 0.931 141 Q CB 1.492 30.243 28.738 0.022 0.000 1.215 141 Q HN 0.624 nan 8.270 nan 0.000 0.437 142 T N 2.658 117.233 114.554 0.035 0.000 2.756 142 T HA 0.419 4.769 4.350 -0.001 0.000 0.290 142 T C -0.262 174.457 174.700 0.031 0.000 0.985 142 T CA 0.009 62.133 62.100 0.041 0.000 0.955 142 T CB 0.267 69.163 68.868 0.047 0.000 0.930 142 T HN 0.706 nan 8.240 nan 0.000 0.451 143 N N 2.414 121.132 118.700 0.030 0.000 2.551 143 N HA -0.014 4.726 4.740 -0.001 0.000 0.308 143 N C 0.744 176.271 175.510 0.028 0.000 0.661 143 N CA 1.066 54.139 53.050 0.037 0.000 1.102 143 N CB -0.308 38.213 38.487 0.057 0.000 2.103 143 N HN 0.610 nan 8.380 nan 0.000 1.533 144 S N -1.410 114.307 115.700 0.028 0.000 1.586 144 S HA -0.193 4.277 4.470 -0.001 0.000 0.250 144 S C -0.659 173.954 174.600 0.020 0.000 0.736 144 S CA 1.557 59.769 58.200 0.020 0.000 1.433 144 S CB -1.139 62.070 63.200 0.014 0.000 1.058 144 S HN 0.355 nan 8.310 nan 0.000 0.494 145 M N 1.532 121.142 119.600 0.017 0.000 2.602 145 M HA 0.772 5.252 4.480 -0.001 0.000 0.312 145 M C -0.824 175.482 176.300 0.010 0.000 1.181 145 M CA -0.577 54.727 55.300 0.007 0.000 0.910 145 M CB 1.644 34.239 32.600 -0.007 0.000 1.723 145 M HN 0.512 nan 8.290 nan 0.000 0.459 146 V N 1.876 121.785 119.914 -0.008 0.000 2.656 146 V HA 0.688 4.808 4.120 -0.001 0.000 0.307 146 V C -0.921 175.095 176.094 -0.131 0.000 1.051 146 V CA -0.152 62.129 62.300 -0.032 0.000 0.893 146 V CB 2.349 34.199 31.823 0.045 0.000 0.999 146 V HN 0.918 nan 8.190 nan 0.000 0.426 147 T N 8.079 122.549 114.554 -0.140 0.000 2.770 147 T HA 0.606 4.956 4.350 -0.001 0.000 0.283 147 T C -0.407 174.148 174.700 -0.241 0.000 0.988 147 T CA -0.174 61.818 62.100 -0.180 0.000 0.957 147 T CB 0.845 69.660 68.868 -0.090 0.000 0.930 147 T HN 0.503 nan 8.240 nan 0.000 0.443 148 L N 2.131 123.136 121.223 -0.364 0.000 2.352 148 L HA 0.904 5.243 4.340 -0.001 0.000 0.269 148 L C 0.840 177.610 176.870 -0.166 0.000 1.034 148 L CA -0.801 53.825 54.840 -0.357 0.000 0.806 148 L CB 1.531 43.237 42.059 -0.589 0.000 1.244 148 L HN 0.744 nan 8.230 nan 0.000 0.447 149 G N -0.681 108.143 108.800 0.041 0.000 2.733 149 G HA2 0.595 4.554 3.960 -0.001 0.000 0.288 149 G HA3 0.595 4.554 3.960 -0.001 0.000 0.288 149 G C -2.112 173.001 174.900 0.354 0.000 1.373 149 G CA -0.427 44.806 45.100 0.222 0.000 0.895 149 G HN 0.708 nan 8.290 nan 0.000 0.479 150 c N 0.516 119.316 118.600 0.333 0.000 2.871 150 c HA 0.662 5.232 4.570 -0.001 0.000 0.378 150 c C -1.594 172.591 174.090 0.158 0.000 1.052 150 c CA -0.757 55.692 56.329 0.201 0.000 1.250 150 c CB 0.430 42.958 42.510 0.031 0.000 1.689 150 c HN 0.918 nan 8.230 nan 0.000 0.506 151 L N 6.973 128.288 121.223 0.153 0.000 2.305 151 L HA 0.805 5.145 4.340 -0.001 0.000 0.284 151 L C -0.832 176.112 176.870 0.123 0.000 1.013 151 L CA -0.075 54.868 54.840 0.173 0.000 0.819 151 L CB 1.643 43.839 42.059 0.228 0.000 1.227 151 L HN 0.539 nan 8.230 nan 0.000 0.417 152 V N 5.952 125.930 119.914 0.106 0.000 2.313 152 V HA 0.467 4.587 4.120 -0.001 0.000 0.278 152 V C 0.048 176.255 176.094 0.188 0.000 1.017 152 V CA -0.640 61.693 62.300 0.056 0.000 0.823 152 V CB 0.953 32.758 31.823 -0.030 0.000 1.010 152 V HN 0.741 nan 8.190 nan 0.000 0.443 153 K N 3.286 123.787 120.400 0.169 0.000 2.207 153 K HA 0.633 4.953 4.320 -0.001 0.000 0.255 153 K C 0.462 177.194 176.600 0.220 0.000 0.941 153 K CA -0.001 56.417 56.287 0.218 0.000 0.825 153 K CB 1.761 34.414 32.500 0.256 0.000 1.119 153 K HN 0.952 nan 8.250 nan 0.000 0.430 154 G N 4.157 113.051 108.800 0.156 0.000 2.330 154 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.239 154 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.239 154 G C -0.964 174.041 174.900 0.175 0.000 0.818 154 G CA 0.940 46.094 45.100 0.091 0.000 1.189 154 G HN 0.695 nan 8.290 nan 0.000 0.337 155 Y N -0.445 119.911 120.300 0.093 0.000 2.638 155 Y HA 0.851 5.401 4.550 -0.001 0.000 0.335 155 Y C -0.900 175.174 175.900 0.290 0.000 1.155 155 Y CA -2.716 55.435 58.100 0.084 0.000 1.046 155 Y CB 1.196 39.545 38.460 -0.184 0.000 1.303 155 Y HN 0.867 nan 8.280 nan 0.000 0.460 156 F N 1.949 122.105 119.950 0.343 0.000 2.672 156 F HA 0.715 5.241 4.527 -0.000 0.000 0.311 156 F C -3.027 173.027 175.800 0.424 0.000 1.113 156 F CA -1.908 56.296 58.000 0.340 0.000 0.996 156 F CB 2.294 41.408 39.000 0.190 0.000 1.286 156 F HN 0.394 nan 8.300 nan 0.000 0.441 157 P HA 0.297 nan 4.420 nan 0.000 0.338 157 P C -1.071 176.141 177.300 -0.146 0.000 1.308 157 P CA -0.244 62.291 63.100 -0.941 0.000 0.753 157 P CB 0.690 31.830 31.700 -0.933 0.000 1.579 158 E N -0.354 119.648 120.200 -0.330 0.000 2.345 158 E HA 0.355 4.705 4.350 -0.001 0.000 0.259 158 E C -1.981 174.584 176.600 -0.058 0.000 1.117 158 E CA -1.239 55.069 56.400 -0.152 0.000 0.913 158 E CB -0.484 28.998 29.700 -0.363 0.000 1.057 158 E HN 0.386 nan 8.360 nan 0.000 0.432 159 P HA 0.274 nan 4.420 nan 0.000 0.293 159 P C -1.022 176.294 177.300 0.026 0.000 1.305 159 P CA -0.672 62.430 63.100 0.004 0.000 0.874 159 P CB 0.876 32.557 31.700 -0.032 0.000 1.288 160 V N -3.841 116.009 119.914 -0.106 0.000 3.166 160 V HA 0.959 5.079 4.120 -0.001 0.000 0.317 160 V C -0.625 175.395 176.094 -0.124 0.000 1.136 160 V CA -0.746 61.439 62.300 -0.191 0.000 1.035 160 V CB 1.373 32.902 31.823 -0.490 0.000 1.110 160 V HN 0.758 nan 8.190 nan 0.000 0.450 161 T N -0.904 113.575 114.554 -0.126 0.000 2.949 161 T HA 0.679 5.029 4.350 -0.001 0.000 0.300 161 T C -0.862 173.755 174.700 -0.138 0.000 0.988 161 T CA -0.499 61.539 62.100 -0.104 0.000 0.993 161 T CB 0.910 69.734 68.868 -0.074 0.000 0.984 161 T HN 0.823 nan 8.240 nan 0.000 0.442 162 V N 4.755 124.580 119.914 -0.148 0.000 2.407 162 V HA 0.721 4.841 4.120 -0.001 0.000 0.278 162 V C 0.798 176.765 176.094 -0.212 0.000 1.037 162 V CA -0.338 61.827 62.300 -0.225 0.000 0.900 162 V CB 1.398 33.068 31.823 -0.255 0.000 0.983 162 V HN 1.191 nan 8.190 nan 0.000 0.459 163 T N 0.952 115.347 114.554 -0.264 0.000 2.907 163 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 163 T C -1.170 173.357 174.700 -0.289 0.000 1.043 163 T CA -0.737 61.261 62.100 -0.171 0.000 1.003 163 T CB 1.498 70.321 68.868 -0.075 0.000 1.084 163 T HN 0.455 nan 8.240 nan 0.000 0.483 164 W N 1.179 122.458 121.300 -0.034 0.000 2.520 164 W HA 0.505 5.165 4.660 -0.000 0.000 0.323 164 W C 0.271 176.779 176.519 -0.018 0.000 1.062 164 W CA -0.466 56.862 57.345 -0.029 0.000 1.215 164 W CB 0.945 30.381 29.460 -0.041 0.000 1.340 164 W HN 0.739 nan 8.180 nan 0.000 0.516 165 N N 2.400 121.251 118.700 0.252 0.000 2.689 165 N HA -0.253 4.487 4.740 -0.001 0.000 0.263 165 N C 0.306 175.866 175.510 0.083 0.000 0.987 165 N CA 1.812 54.949 53.050 0.146 0.000 0.782 165 N CB -1.264 37.313 38.487 0.149 0.000 0.903 165 N HN 0.605 nan 8.380 nan 0.000 0.547 166 S N -3.334 112.391 115.700 0.041 0.000 3.358 166 S HA -0.220 4.250 4.470 -0.001 0.000 0.309 166 S C 1.374 175.985 174.600 0.019 0.000 1.247 166 S CA 1.970 60.178 58.200 0.012 0.000 0.961 166 S CB -1.543 61.665 63.200 0.013 0.000 1.074 166 S HN 1.484 nan 8.310 nan 0.000 0.625 167 G N -0.861 107.964 108.800 0.041 0.000 2.253 167 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.209 167 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.209 167 G C 0.873 175.802 174.900 0.047 0.000 0.997 167 G CA 0.707 45.830 45.100 0.038 0.000 0.640 167 G HN 0.648 nan 8.290 nan 0.000 0.496 168 S N -0.455 115.277 115.700 0.053 0.000 2.351 168 S HA 0.057 4.527 4.470 -0.001 0.000 0.220 168 S C 1.050 175.679 174.600 0.048 0.000 1.035 168 S CA 1.185 59.412 58.200 0.046 0.000 1.031 168 S CB -0.178 63.051 63.200 0.048 0.000 0.928 168 S HN 0.563 nan 8.310 nan 0.000 0.433 169 L N 2.705 123.974 121.223 0.076 0.000 2.485 169 L HA 0.185 4.524 4.340 -0.001 0.000 0.279 169 L C 0.846 177.756 176.870 0.066 0.000 1.124 169 L CA 0.277 55.152 54.840 0.058 0.000 0.888 169 L CB 0.311 42.417 42.059 0.077 0.000 1.217 169 L HN 0.245 nan 8.230 nan 0.000 0.464 170 S N 0.137 115.846 115.700 0.014 0.000 2.604 170 S HA 0.279 4.749 4.470 -0.001 0.000 0.235 170 S C 0.683 175.256 174.600 -0.045 0.000 1.043 170 S CA -0.345 57.860 58.200 0.009 0.000 0.997 170 S CB 0.195 63.399 63.200 0.007 0.000 0.956 170 S HN 0.466 nan 8.310 nan 0.000 0.535 171 S N 1.126 116.785 115.700 -0.070 0.000 2.541 171 S HA 0.638 5.107 4.470 -0.001 0.000 0.283 171 S C 0.942 175.450 174.600 -0.153 0.000 1.196 171 S CA 0.121 58.260 58.200 -0.101 0.000 1.062 171 S CB 1.095 64.250 63.200 -0.074 0.000 1.009 171 S HN 1.139 nan 8.310 nan 0.000 0.502 172 G N 1.339 110.027 108.800 -0.187 0.000 2.141 172 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.242 172 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.242 172 G C -0.124 174.601 174.900 -0.292 0.000 0.982 172 G CA -0.131 44.840 45.100 -0.215 0.000 0.662 172 G HN 0.680 nan 8.290 nan 0.000 0.527 173 V N 2.411 122.135 119.914 -0.317 0.000 2.394 173 V HA 0.558 4.677 4.120 -0.001 0.000 0.282 173 V C 0.010 175.865 176.094 -0.398 0.000 1.031 173 V CA -0.824 61.315 62.300 -0.269 0.000 0.881 173 V CB 1.491 33.257 31.823 -0.094 0.000 0.982 173 V HN 0.338 nan 8.190 nan 0.000 0.451 174 H N 2.460 121.437 119.070 -0.155 0.000 2.589 174 H HA 0.451 5.007 4.556 -0.001 0.000 0.335 174 H C -0.565 174.464 175.328 -0.499 0.000 1.019 174 H CA -0.357 55.475 56.048 -0.360 0.000 1.213 174 H CB 2.088 31.576 29.762 -0.456 0.000 1.472 174 H HN 0.536 nan 8.280 nan 0.000 0.508 175 T N 5.344 119.690 114.554 -0.346 0.000 2.809 175 T HA 0.295 4.645 4.350 -0.001 0.000 0.296 175 T C 0.102 174.619 174.700 -0.305 0.000 1.015 175 T CA -0.581 61.366 62.100 -0.255 0.000 0.954 175 T CB 0.030 68.864 68.868 -0.057 0.000 0.950 175 T HN 0.194 nan 8.240 nan 0.000 0.450 176 F N 3.338 123.355 119.950 0.111 0.000 2.389 176 F HA 0.412 4.939 4.527 -0.001 0.000 0.337 176 F C -1.634 174.213 175.800 0.078 0.000 1.112 176 F CA -2.479 55.573 58.000 0.087 0.000 1.192 176 F CB -0.153 38.892 39.000 0.075 0.000 1.185 176 F HN 0.316 nan 8.300 nan 0.000 0.552 177 P HA 0.086 nan 4.420 nan 0.000 0.267 177 P C -0.841 176.567 177.300 0.179 0.000 1.201 177 P CA -0.207 62.991 63.100 0.162 0.000 0.775 177 P CB 0.395 32.177 31.700 0.137 0.000 0.854 178 A N 1.979 124.891 122.820 0.153 0.000 2.340 178 A HA 0.543 4.863 4.320 -0.001 0.000 0.268 178 A C 0.074 177.788 177.584 0.217 0.000 1.100 178 A CA -0.187 51.966 52.037 0.194 0.000 0.803 178 A CB 0.115 19.226 19.000 0.185 0.000 1.043 178 A HN 0.478 nan 8.150 nan 0.000 0.488 179 V N 0.344 120.384 119.914 0.212 0.000 3.102 179 V HA 0.729 4.848 4.120 -0.001 0.000 0.312 179 V C -0.605 175.525 176.094 0.060 0.000 1.135 179 V CA -1.034 61.359 62.300 0.155 0.000 1.022 179 V CB 1.603 33.475 31.823 0.082 0.000 1.056 179 V HN 0.754 nan 8.190 nan 0.000 0.436 180 L N 2.169 123.357 121.223 -0.058 0.000 2.265 180 L HA 0.511 4.851 4.340 -0.001 0.000 0.288 180 L C 0.102 176.885 176.870 -0.144 0.000 1.058 180 L CA -0.083 54.613 54.840 -0.241 0.000 0.809 180 L CB 1.298 43.183 42.059 -0.290 0.000 1.179 180 L HN 0.779 nan 8.230 nan 0.000 0.429 181 Q N 2.853 122.563 119.800 -0.150 0.000 2.730 181 Q HA 0.316 4.656 4.340 -0.001 0.000 0.244 181 Q C -0.003 175.930 176.000 -0.113 0.000 1.176 181 Q CA -0.155 55.591 55.803 -0.095 0.000 1.024 181 Q CB 0.869 29.572 28.738 -0.057 0.000 1.215 181 Q HN 0.915 nan 8.270 nan 0.000 0.542 182 S N 0.477 116.105 115.700 -0.120 0.000 4.158 182 S HA -0.189 4.281 4.470 -0.001 0.000 0.614 182 S C 0.495 175.000 174.600 -0.160 0.000 1.866 182 S CA 0.828 58.960 58.200 -0.114 0.000 4.249 182 S CB -0.962 62.184 63.200 -0.090 0.000 0.202 182 S HN 0.622 nan 8.310 nan 0.000 0.455 183 D N 1.831 122.127 120.400 -0.173 0.000 2.388 183 D HA 0.389 5.029 4.640 -0.001 0.000 0.208 183 D C 0.225 176.368 176.300 -0.261 0.000 1.035 183 D CA 0.527 54.389 54.000 -0.230 0.000 0.875 183 D CB 0.191 40.859 40.800 -0.219 0.000 0.984 183 D HN 0.339 nan 8.370 nan 0.000 0.508 184 L N 1.028 122.113 121.223 -0.230 0.000 2.322 184 L HA 0.349 4.689 4.340 -0.001 0.000 0.281 184 L C -0.546 176.118 176.870 -0.343 0.000 1.014 184 L CA -0.971 53.752 54.840 -0.195 0.000 0.815 184 L CB 1.246 43.255 42.059 -0.085 0.000 1.247 184 L HN -0.136 nan 8.230 nan 0.000 0.421 185 Y N 1.124 121.200 120.300 -0.374 0.000 2.326 185 Y HA 0.374 4.923 4.550 -0.001 0.000 0.333 185 Y C 0.795 176.334 175.900 -0.601 0.000 1.240 185 Y CA 0.222 57.990 58.100 -0.554 0.000 1.365 185 Y CB 1.445 39.422 38.460 -0.804 0.000 1.289 185 Y HN 0.448 nan 8.280 nan 0.000 0.548 186 T N 3.800 118.341 114.554 -0.022 0.000 3.041 186 T HA 0.638 4.987 4.350 -0.001 0.000 0.321 186 T C -1.763 173.075 174.700 0.231 0.000 1.184 186 T CA -0.707 61.492 62.100 0.164 0.000 1.050 186 T CB 0.348 69.280 68.868 0.107 0.000 1.159 186 T HN 0.587 nan 8.240 nan 0.000 0.469 187 L N 1.657 123.051 121.223 0.285 0.000 2.403 187 L HA 1.058 5.398 4.340 -0.001 0.000 0.253 187 L C -0.713 176.288 176.870 0.218 0.000 1.045 187 L CA -0.834 54.151 54.840 0.242 0.000 0.845 187 L CB 1.676 43.879 42.059 0.239 0.000 1.447 187 L HN 0.672 nan 8.230 nan 0.000 0.411 188 S N -0.832 115.035 115.700 0.278 0.000 2.588 188 S HA 0.867 5.337 4.470 -0.001 0.000 0.275 188 S C -0.855 173.974 174.600 0.382 0.000 1.130 188 S CA -0.505 57.872 58.200 0.295 0.000 0.855 188 S CB 1.424 64.790 63.200 0.277 0.000 1.116 188 S HN 1.048 nan 8.310 nan 0.000 0.472 189 S N 0.852 116.751 115.700 0.331 0.000 2.594 189 S HA 0.704 5.174 4.470 -0.001 0.000 0.296 189 S C -0.570 174.307 174.600 0.462 0.000 1.124 189 S CA -0.445 57.970 58.200 0.359 0.000 1.011 189 S CB 1.348 64.754 63.200 0.344 0.000 1.016 189 S HN 1.117 nan 8.310 nan 0.000 0.485 190 S N 3.562 119.469 115.700 0.344 0.000 2.578 190 S HA 0.829 5.299 4.470 -0.001 0.000 0.283 190 S C -0.725 173.836 174.600 -0.066 0.000 1.195 190 S CA -0.463 57.849 58.200 0.187 0.000 1.050 190 S CB 1.411 64.752 63.200 0.235 0.000 1.012 190 S HN 0.906 nan 8.310 nan 0.000 0.511 191 V N 2.836 122.525 119.914 -0.376 0.000 2.971 191 V HA 0.750 4.870 4.120 -0.001 0.000 0.309 191 V C -1.124 174.692 176.094 -0.465 0.000 1.130 191 V CA -0.231 61.676 62.300 -0.656 0.000 0.964 191 V CB 2.503 33.394 31.823 -1.554 0.000 1.029 191 V HN 1.131 nan 8.190 nan 0.000 0.427 192 T N 4.949 119.298 114.554 -0.343 0.000 2.886 192 T HA 0.782 5.132 4.350 -0.001 0.000 0.292 192 T C -0.826 173.760 174.700 -0.189 0.000 1.012 192 T CA -0.405 61.559 62.100 -0.228 0.000 0.982 192 T CB 1.539 70.330 68.868 -0.127 0.000 1.018 192 T HN 1.307 nan 8.240 nan 0.000 0.451 193 V N 0.139 119.965 119.914 -0.147 0.000 3.216 193 V HA 0.811 4.931 4.120 -0.001 0.000 0.302 193 V C -3.300 172.778 176.094 -0.027 0.000 1.286 193 V CA -3.152 59.096 62.300 -0.087 0.000 1.048 193 V CB 1.840 33.611 31.823 -0.088 0.000 1.081 193 V HN 0.536 nan 8.190 nan 0.000 0.442 194 P HA 0.255 nan 4.420 nan 0.000 0.271 194 P C 0.736 178.076 177.300 0.066 0.000 1.216 194 P CA 0.182 63.297 63.100 0.025 0.000 0.776 194 P CB 0.828 32.541 31.700 0.022 0.000 0.881 195 S N -0.022 115.721 115.700 0.071 0.000 2.653 195 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 195 S C 1.336 175.989 174.600 0.089 0.000 0.970 195 S CA 0.801 59.068 58.200 0.112 0.000 0.947 195 S CB -1.031 62.224 63.200 0.092 0.000 0.771 195 S HN 0.545 nan 8.310 nan 0.000 0.538 196 S N 1.472 117.212 115.700 0.066 0.000 2.470 196 S HA -0.047 4.423 4.470 -0.001 0.000 0.222 196 S C 1.864 176.495 174.600 0.053 0.000 1.024 196 S CA 0.588 58.815 58.200 0.044 0.000 0.931 196 S CB -0.899 62.318 63.200 0.028 0.000 0.791 196 S HN 0.679 nan 8.310 nan 0.000 0.513 197 T N -3.199 111.405 114.554 0.084 0.000 3.067 197 T HA 0.158 4.508 4.350 -0.001 0.000 0.257 197 T C -0.056 174.753 174.700 0.181 0.000 1.105 197 T CA -0.217 61.942 62.100 0.100 0.000 1.104 197 T CB -0.330 68.588 68.868 0.083 0.000 0.925 197 T HN 0.588 nan 8.240 nan 0.000 0.498 198 W N 1.188 122.482 121.300 -0.011 0.000 3.138 198 W HA 0.526 5.185 4.660 -0.001 0.000 0.331 198 W C -2.700 173.818 176.519 -0.001 0.000 1.166 198 W CA -2.210 55.132 57.345 -0.005 0.000 1.212 198 W CB 2.020 31.473 29.460 -0.013 0.000 1.399 198 W HN -0.213 nan 8.180 nan 0.000 0.514 199 P HA -0.087 nan 4.420 nan 0.000 0.231 199 P C 1.608 178.581 177.300 -0.545 0.000 1.168 199 P CA 1.675 63.937 63.100 -1.396 0.000 0.779 199 P CB 0.230 31.136 31.700 -1.322 0.000 0.844 200 S N -0.432 115.101 115.700 -0.278 0.000 2.399 200 S HA -0.244 4.226 4.470 -0.001 0.000 0.235 200 S C 0.779 175.327 174.600 -0.086 0.000 1.063 200 S CA 1.348 59.464 58.200 -0.140 0.000 1.070 200 S CB -1.104 62.054 63.200 -0.071 0.000 0.904 200 S HN 0.293 nan 8.310 nan 0.000 0.456 201 E N 1.585 121.763 120.200 -0.037 0.000 2.187 201 E HA 0.394 4.744 4.350 -0.001 0.000 0.268 201 E C -0.458 176.214 176.600 0.121 0.000 0.896 201 E CA -0.453 55.970 56.400 0.038 0.000 0.766 201 E CB 1.748 31.489 29.700 0.070 0.000 1.142 201 E HN 0.446 nan 8.360 nan 0.000 0.408 202 T N -0.494 114.133 114.554 0.121 0.000 2.901 202 T HA 0.293 4.643 4.350 -0.001 0.000 0.301 202 T C 0.089 174.958 174.700 0.282 0.000 1.012 202 T CA -0.646 61.580 62.100 0.210 0.000 1.135 202 T CB 0.614 69.564 68.868 0.136 0.000 0.936 202 T HN 0.078 nan 8.240 nan 0.000 0.539 203 V N 3.650 123.803 119.914 0.399 0.000 2.547 203 V HA 0.647 4.767 4.120 -0.001 0.000 0.299 203 V C 0.388 176.673 176.094 0.318 0.000 1.040 203 V CA -0.606 61.876 62.300 0.302 0.000 0.913 203 V CB 2.089 34.004 31.823 0.152 0.000 0.992 203 V HN 1.184 nan 8.190 nan 0.000 0.449 204 T N 2.720 117.463 114.554 0.315 0.000 2.912 204 T HA 0.307 4.657 4.350 -0.001 0.000 0.299 204 T C -0.976 173.761 174.700 0.061 0.000 1.052 204 T CA -0.336 61.882 62.100 0.196 0.000 0.996 204 T CB 1.530 70.460 68.868 0.104 0.000 1.070 204 T HN 0.851 nan 8.240 nan 0.000 0.465 205 c N 3.924 122.410 118.600 -0.190 0.000 2.295 205 c HA 0.669 5.239 4.570 -0.001 0.000 0.331 205 c C -0.457 173.403 174.090 -0.383 0.000 1.280 205 c CA -0.683 55.252 56.329 -0.657 0.000 1.746 205 c CB -1.378 40.683 42.510 -0.748 0.000 2.328 205 c HN 0.940 nan 8.230 nan 0.000 0.521 206 N N 4.534 122.998 118.700 -0.393 0.000 2.626 206 N HA 0.426 5.166 4.740 -0.001 0.000 0.249 206 N C -1.001 174.367 175.510 -0.236 0.000 1.021 206 N CA -0.489 52.420 53.050 -0.236 0.000 0.886 206 N CB 1.577 39.970 38.487 -0.156 0.000 1.149 206 N HN 0.470 nan 8.380 nan 0.000 0.517 207 V N 0.951 120.734 119.914 -0.219 0.000 2.546 207 V HA 0.757 4.877 4.120 -0.001 0.000 0.284 207 V C 0.291 176.296 176.094 -0.149 0.000 1.050 207 V CA -0.625 61.552 62.300 -0.206 0.000 0.981 207 V CB 1.050 32.737 31.823 -0.227 0.000 0.990 207 V HN 0.702 nan 8.190 nan 0.000 0.474 208 A N 3.243 125.984 122.820 -0.132 0.000 2.359 208 A HA 0.604 4.923 4.320 -0.001 0.000 0.303 208 A C -0.685 176.876 177.584 -0.038 0.000 1.066 208 A CA -0.513 51.477 52.037 -0.078 0.000 0.730 208 A CB 0.818 19.776 19.000 -0.070 0.000 1.211 208 A HN 0.996 nan 8.150 nan 0.000 0.439 209 H N 4.632 123.616 119.070 -0.143 0.000 2.645 209 H HA 0.277 4.832 4.556 -0.001 0.000 0.257 209 H C -2.120 173.156 175.328 -0.088 0.000 1.269 209 H CA -2.192 53.769 56.048 -0.145 0.000 1.409 209 H CB 1.324 30.988 29.762 -0.164 0.000 1.434 209 H HN 0.393 nan 8.280 nan 0.000 0.505 210 P HA -0.235 nan 4.420 nan 0.000 0.215 210 P C 1.415 178.574 177.300 -0.235 0.000 1.163 210 P CA 2.112 65.129 63.100 -0.138 0.000 0.894 210 P CB 0.221 31.868 31.700 -0.088 0.000 0.791 211 A N -0.102 122.489 122.820 -0.382 0.000 1.883 211 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 211 A C 2.254 179.638 177.584 -0.334 0.000 1.186 211 A CA 2.600 54.431 52.037 -0.344 0.000 0.624 211 A CB -1.589 17.205 19.000 -0.344 0.000 0.822 211 A HN 0.363 nan 8.150 nan 0.000 0.444 212 S N -1.221 114.151 115.700 -0.546 0.000 2.634 212 S HA 0.230 4.700 4.470 -0.001 0.000 0.221 212 S C 0.484 175.006 174.600 -0.130 0.000 0.952 212 S CA 0.793 58.851 58.200 -0.237 0.000 0.930 212 S CB -0.636 62.512 63.200 -0.086 0.000 0.780 212 S HN 0.937 nan 8.310 nan 0.000 0.498 213 S N 0.979 116.589 115.700 -0.150 0.000 3.631 213 S HA -0.133 4.336 4.470 -0.001 0.000 0.366 213 S C 0.244 174.815 174.600 -0.048 0.000 0.993 213 S CA 0.941 59.093 58.200 -0.081 0.000 1.167 213 S CB -2.703 60.463 63.200 -0.056 0.000 0.909 213 S HN 1.214 nan 8.310 nan 0.000 0.478 214 T N -1.468 113.064 114.554 -0.037 0.000 2.907 214 T HA 0.727 5.077 4.350 -0.001 0.000 0.292 214 T C -1.002 173.687 174.700 -0.020 0.000 1.043 214 T CA -0.920 61.173 62.100 -0.011 0.000 1.003 214 T CB 2.005 70.883 68.868 0.018 0.000 1.084 214 T HN 0.257 nan 8.240 nan 0.000 0.483 215 K N 1.816 122.198 120.400 -0.030 0.000 2.427 215 K HA 0.719 5.039 4.320 -0.001 0.000 0.252 215 K C -1.609 174.960 176.600 -0.052 0.000 0.931 215 K CA -0.949 55.310 56.287 -0.046 0.000 0.793 215 K CB 2.747 35.222 32.500 -0.042 0.000 1.211 215 K HN 0.496 nan 8.250 nan 0.000 0.426 216 V N 2.334 122.204 119.914 -0.074 0.000 2.686 216 V HA 0.292 4.412 4.120 -0.001 0.000 0.306 216 V C -1.241 174.797 176.094 -0.094 0.000 1.065 216 V CA -0.973 61.279 62.300 -0.080 0.000 0.894 216 V CB 2.180 33.944 31.823 -0.098 0.000 1.004 216 V HN 0.731 nan 8.190 nan 0.000 0.424 217 D N 3.983 124.340 120.400 -0.071 0.000 2.256 217 D HA 0.558 5.197 4.640 -0.001 0.000 0.246 217 D C -0.591 175.677 176.300 -0.053 0.000 1.042 217 D CA -0.569 53.390 54.000 -0.068 0.000 0.841 217 D CB 2.203 42.980 40.800 -0.037 0.000 1.223 217 D HN 0.232 nan 8.370 nan 0.000 0.470 218 K N 1.676 122.041 120.400 -0.059 0.000 2.545 218 K HA 0.252 4.572 4.320 -0.001 0.000 0.252 218 K C -0.287 176.338 176.600 0.042 0.000 0.948 218 K CA -0.619 55.661 56.287 -0.011 0.000 0.827 218 K CB 2.732 35.219 32.500 -0.022 0.000 1.128 218 K HN 0.267 nan 8.250 nan 0.000 0.429 219 K N 3.786 124.234 120.400 0.081 0.000 2.276 219 K HA 0.248 4.568 4.320 -0.001 0.000 0.283 219 K C 0.088 176.801 176.600 0.188 0.000 1.044 219 K CA -0.518 55.853 56.287 0.140 0.000 0.944 219 K CB 0.604 33.178 32.500 0.124 0.000 1.012 219 K HN 0.426 nan 8.250 nan 0.000 0.472 220 I N 6.771 127.504 120.570 0.271 0.000 2.204 220 I HA 0.033 4.203 4.170 -0.001 0.000 0.291 220 I C 0.346 176.730 176.117 0.445 0.000 1.153 220 I CA -0.414 61.069 61.300 0.305 0.000 1.546 220 I CB -0.803 37.338 38.000 0.235 0.000 1.490 220 I HN 0.283 nan 8.210 nan 0.000 0.697 221 V N 3.845 123.938 119.914 0.298 0.000 2.811 221 V HA 0.379 4.498 4.120 -0.001 0.000 0.302 221 V C -2.042 174.215 176.094 0.272 0.000 1.063 221 V CA -1.470 60.976 62.300 0.242 0.000 1.088 221 V CB -0.259 31.639 31.823 0.125 0.000 0.982 221 V HN 0.353 nan 8.190 nan 0.000 0.485 222 P HA 0.423 nan 4.420 nan 0.000 0.272 222 P C -0.096 177.286 177.300 0.137 0.000 1.240 222 P CA -0.194 63.025 63.100 0.198 0.000 0.791 222 P CB 0.308 32.002 31.700 -0.010 0.000 0.978 223 R N 0.000 120.583 120.500 0.138 0.000 2.786 223 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 223 R CA 0.000 56.157 56.100 0.094 0.000 0.921 223 R CB 0.000 30.338 30.300 0.063 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535